Starting phenix.real_space_refine on Sat Jun 21 23:37:11 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8sk7_40557/06_2025/8sk7_40557_trim.cif Found real_map, /net/cci-nas-00/data/ceres_data/8sk7_40557/06_2025/8sk7_40557.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.93 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8sk7_40557/06_2025/8sk7_40557.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8sk7_40557/06_2025/8sk7_40557.map" model { file = "/net/cci-nas-00/data/ceres_data/8sk7_40557/06_2025/8sk7_40557_trim.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8sk7_40557/06_2025/8sk7_40557_trim.cif" } resolution = 2.93 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= 0.001 sd= 0.012 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 S 54 5.16 5 C 8280 2.51 5 N 2256 2.21 5 O 2547 1.98 5 H 12267 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 12 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 25404 Number of models: 1 Model: "" Number of chains: 18 Chain: "A" Number of atoms: 4928 Number of conformers: 1 Conformer: "" Number of residues, atoms: 321, 4928 Classifications: {'peptide': 321} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 16, 'TRANS': 304} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 30 Unresolved non-hydrogen dihedrals: 18 Planarities with less than four sites: {'GLU:plan': 4, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "G" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 165, 2469 Classifications: {'peptide': 165} Link IDs: {'PTRANS': 1, 'TRANS': 163} Unresolved non-hydrogen bonds: 60 Unresolved non-hydrogen angles: 72 Unresolved non-hydrogen dihedrals: 50 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 7, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 37 Chain: "X" Number of atoms: 948 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 948 Classifications: {'peptide': 65} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'TRANS': 64} Unresolved non-hydrogen bonds: 53 Unresolved non-hydrogen angles: 61 Unresolved non-hydrogen dihedrals: 45 Planarities with less than four sites: {'GLU:plan': 6, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 30 Chain: "B" Number of atoms: 4928 Number of conformers: 1 Conformer: "" Number of residues, atoms: 321, 4928 Classifications: {'peptide': 321} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 16, 'TRANS': 304} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 30 Unresolved non-hydrogen dihedrals: 18 Planarities with less than four sites: {'GLU:plan': 4, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "H" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 165, 2469 Classifications: {'peptide': 165} Link IDs: {'PTRANS': 1, 'TRANS': 163} Unresolved non-hydrogen bonds: 60 Unresolved non-hydrogen angles: 72 Unresolved non-hydrogen dihedrals: 50 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 7, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 37 Chain: "Y" Number of atoms: 948 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 948 Classifications: {'peptide': 65} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'TRANS': 64} Unresolved non-hydrogen bonds: 53 Unresolved non-hydrogen angles: 61 Unresolved non-hydrogen dihedrals: 45 Planarities with less than four sites: {'GLU:plan': 6, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 30 Chain: "C" Number of atoms: 4928 Number of conformers: 1 Conformer: "" Number of residues, atoms: 321, 4928 Classifications: {'peptide': 321} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 16, 'TRANS': 304} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 30 Unresolved non-hydrogen dihedrals: 18 Planarities with less than four sites: {'GLU:plan': 4, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "I" Number of atoms: 2469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 165, 2469 Classifications: {'peptide': 165} Link IDs: {'PTRANS': 1, 'TRANS': 163} Unresolved non-hydrogen bonds: 60 Unresolved non-hydrogen angles: 72 Unresolved non-hydrogen dihedrals: 50 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 7, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 37 Chain: "Z" Number of atoms: 948 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 948 Classifications: {'peptide': 65} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'TRANS': 64} Unresolved non-hydrogen bonds: 53 Unresolved non-hydrogen angles: 61 Unresolved non-hydrogen dihedrals: 45 Planarities with less than four sites: {'GLU:plan': 6, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 30 Chain: "D" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "E" 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: "F" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "J" 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: "K" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "L" 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: "A" Number of atoms: 56 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 56 Unusual residues: {'NAG': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "B" Number of atoms: 56 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 56 Unusual residues: {'NAG': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "C" Number of atoms: 56 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 56 Unusual residues: {'NAG': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Time building chain proxies: 11.65, per 1000 atoms: 0.46 Number of scatterers: 25404 At special positions: 0 Unit cell: (87.98, 90.47, 143.59, 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) S 54 16.00 O 2547 8.00 N 2256 7.00 C 8280 6.00 H 12267 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=15, symmetry=0 Simple disulfide: pdb=" SG CYS A 14 " - pdb=" SG CYS G 137 " distance=2.03 Simple disulfide: pdb=" SG CYS A 65 " - pdb=" SG CYS A 77 " distance=2.03 Simple disulfide: pdb=" SG CYS A 100 " - pdb=" SG CYS A 145 " distance=2.03 Simple disulfide: pdb=" SG CYS A 288 " - pdb=" SG CYS A 312 " distance=2.03 Simple disulfide: pdb=" SG CYS G 144 " - pdb=" SG CYS G 148 " distance=2.03 Simple disulfide: pdb=" SG CYS B 14 " - pdb=" SG CYS H 137 " distance=2.03 Simple disulfide: pdb=" SG CYS B 65 " - pdb=" SG CYS B 77 " distance=2.03 Simple disulfide: pdb=" SG CYS B 100 " - pdb=" SG CYS B 145 " distance=2.03 Simple disulfide: pdb=" SG CYS B 288 " - pdb=" SG CYS B 312 " distance=2.03 Simple disulfide: pdb=" SG CYS H 144 " - pdb=" SG CYS H 148 " distance=2.03 Simple disulfide: pdb=" SG CYS C 14 " - pdb=" SG CYS I 137 " distance=2.03 Simple disulfide: pdb=" SG CYS C 65 " - pdb=" SG CYS C 77 " distance=2.03 Simple disulfide: pdb=" SG CYS C 100 " - pdb=" SG CYS C 145 " distance=2.03 Simple disulfide: pdb=" SG CYS C 288 " - pdb=" SG CYS C 312 " distance=2.03 Simple disulfide: pdb=" SG CYS I 144 " - pdb=" SG CYS I 148 " 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 D 1 " - " NAG D 2 " " NAG D 2 " - " BMA D 3 " " NAG E 1 " - " NAG E 2 " " NAG F 1 " - " NAG F 2 " " NAG F 2 " - " BMA F 3 " " NAG J 1 " - " NAG J 2 " " NAG K 1 " - " NAG K 2 " " NAG K 2 " - " BMA K 3 " " NAG L 1 " - " NAG L 2 " NAG-ASN " NAG A 401 " - " ASN A 171 " " NAG A 402 " - " ASN A 21 " " NAG A 403 " - " ASN A 278 " " NAG A 404 " - " ASN A 296 " " NAG B 401 " - " ASN B 171 " " NAG B 402 " - " ASN B 21 " " NAG B 403 " - " ASN B 278 " " NAG B 404 " - " ASN B 296 " " NAG C 401 " - " ASN C 171 " " NAG C 402 " - " ASN C 21 " " NAG C 403 " - " ASN C 278 " " NAG C 404 " - " ASN C 296 " " NAG D 1 " - " ASN A 97 " " NAG E 1 " - " ASN A 33 " " NAG F 1 " - " ASN B 97 " " NAG J 1 " - " ASN B 33 " " NAG K 1 " - " ASN C 97 " " NAG L 1 " - " ASN C 33 " Time building additional restraints: 6.44 Conformation dependent library (CDL) restraints added in 1.9 seconds 3270 Ramachandran restraints generated. 1635 Oldfield, 0 Emsley, 1635 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3066 Finding SS restraints... Secondary structure from input PDB file: 33 helices and 36 sheets defined 32.5% alpha, 25.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.33 Creating SS restraints... Processing helix chain 'A' and resid 66 through 73 Processing helix chain 'A' and resid 74 through 83 removed outlier: 5.994A pdb=" N SER A 79 " --> pdb=" O GLU A 76 " (cutoff:3.500A) Processing helix chain 'A' and resid 107 through 116 Processing helix chain 'A' and resid 128 through 133 removed outlier: 4.430A pdb=" N TRP A 133 " --> pdb=" O LYS A 129 " (cutoff:3.500A) Processing helix chain 'A' and resid 193 through 202 Processing helix chain 'G' and resid 37 through 58 Processing helix chain 'G' and resid 74 through 127 Processing helix chain 'G' and resid 145 through 154 Processing helix chain 'G' and resid 158 through 173 removed outlier: 3.831A pdb=" N TYR G 162 " --> pdb=" O ASP G 158 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N GLU G 164 " --> pdb=" O PRO G 160 " (cutoff:3.500A) removed outlier: 5.782A pdb=" N GLU G 165 " --> pdb=" O LYS G 161 " (cutoff:3.500A) Processing helix chain 'X' and resid 2 through 18 Processing helix chain 'X' and resid 39 through 54 Processing helix chain 'B' and resid 66 through 73 Processing helix chain 'B' and resid 74 through 83 removed outlier: 6.005A pdb=" N SER B 79 " --> pdb=" O GLU B 76 " (cutoff:3.500A) Processing helix chain 'B' and resid 107 through 116 Processing helix chain 'B' and resid 128 through 133 removed outlier: 4.428A pdb=" N TRP B 133 " --> pdb=" O LYS B 129 " (cutoff:3.500A) Processing helix chain 'B' and resid 193 through 202 Processing helix chain 'H' and resid 37 through 58 Processing helix chain 'H' and resid 74 through 127 Processing helix chain 'H' and resid 145 through 154 Processing helix chain 'H' and resid 158 through 173 removed outlier: 3.831A pdb=" N TYR H 162 " --> pdb=" O ASP H 158 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N GLU H 164 " --> pdb=" O PRO H 160 " (cutoff:3.500A) removed outlier: 5.783A pdb=" N GLU H 165 " --> pdb=" O LYS H 161 " (cutoff:3.500A) Processing helix chain 'Y' and resid 2 through 18 Processing helix chain 'Y' and resid 39 through 54 Processing helix chain 'C' and resid 66 through 73 Processing helix chain 'C' and resid 74 through 83 removed outlier: 5.998A pdb=" N SER C 79 " --> pdb=" O GLU C 76 " (cutoff:3.500A) Processing helix chain 'C' and resid 107 through 116 Processing helix chain 'C' and resid 128 through 133 removed outlier: 4.431A pdb=" N TRP C 133 " --> pdb=" O LYS C 129 " (cutoff:3.500A) Processing helix chain 'C' and resid 193 through 202 Processing helix chain 'I' and resid 37 through 58 Processing helix chain 'I' and resid 74 through 127 Processing helix chain 'I' and resid 145 through 154 Processing helix chain 'I' and resid 158 through 173 removed outlier: 3.830A pdb=" N TYR I 162 " --> pdb=" O ASP I 158 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N GLU I 164 " --> pdb=" O PRO I 160 " (cutoff:3.500A) removed outlier: 5.785A pdb=" N GLU I 165 " --> pdb=" O LYS I 161 " (cutoff:3.500A) Processing helix chain 'Z' and resid 2 through 18 Processing helix chain 'Z' and resid 39 through 54 Processing sheet with id=AA1, first strand: chain 'G' and resid 32 through 36 Processing sheet with id=AA2, first strand: chain 'A' and resid 24 through 26 removed outlier: 4.182A pdb=" N ASP A 24 " --> pdb=" O VAL A 36 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 39 through 41 Processing sheet with id=AA4, first strand: chain 'A' and resid 43 through 44 Processing sheet with id=AA5, first strand: chain 'A' and resid 51 through 54 removed outlier: 6.359A pdb=" N LEU A 51 " --> pdb=" O HIS A 282 " (cutoff:3.500A) removed outlier: 5.413A pdb=" N CYS A 284 " --> pdb=" O LEU A 51 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 60 through 62 removed outlier: 6.509A pdb=" N LEU A 60 " --> pdb=" O VAL A 90 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 120 through 125 removed outlier: 4.493A pdb=" N SER A 120 " --> pdb=" O SER A 267 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR A 262 " --> pdb=" O LEU A 185 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N LEU A 185 " --> pdb=" O TYR A 262 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLU A 181 " --> pdb=" O LEU A 266 " (cutoff:3.500A) removed outlier: 7.735A pdb=" N LEU A 185 " --> pdb=" O PRO A 260 " (cutoff:3.500A) removed outlier: 5.347A pdb=" N LEU A 257 " --> pdb=" O LEU A 160 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU A 160 " --> pdb=" O LEU A 257 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N TRP A 159 " --> pdb=" O GLY A 139 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 120 through 125 removed outlier: 4.493A pdb=" N SER A 120 " --> pdb=" O SER A 267 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TYR A 262 " --> pdb=" O LEU A 185 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N LEU A 185 " --> pdb=" O TYR A 262 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLU A 181 " --> pdb=" O LEU A 266 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 142 through 147 removed outlier: 4.767A pdb=" N CYS A 145 " --> pdb=" O SER A 152 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N SER A 152 " --> pdb=" O CYS A 145 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 170 through 175 Processing sheet with id=AB2, first strand: chain 'A' and resid 294 through 295 removed outlier: 4.134A pdb=" N CYS A 288 " --> pdb=" O ILE A 295 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'X' and resid 21 through 27 removed outlier: 6.818A pdb=" N LYS X 34 " --> pdb=" O GLU X 22 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N VAL X 24 " --> pdb=" O LEU X 32 " (cutoff:3.500A) removed outlier: 6.219A pdb=" N LEU X 32 " --> pdb=" O VAL X 24 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N VAL X 26 " --> pdb=" O LYS X 30 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N LYS X 30 " --> pdb=" O VAL X 26 " (cutoff:3.500A) removed outlier: 6.153A pdb=" N ILE X 31 " --> pdb=" O GLU X 61 " (cutoff:3.500A) removed outlier: 7.409A pdb=" N GLU X 63 " --> pdb=" O ILE X 31 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL X 33 " --> pdb=" O GLU X 63 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'H' and resid 32 through 36 Processing sheet with id=AB5, first strand: chain 'B' and resid 25 through 26 Processing sheet with id=AB6, first strand: chain 'B' and resid 39 through 41 Processing sheet with id=AB7, first strand: chain 'B' and resid 43 through 44 Processing sheet with id=AB8, first strand: chain 'B' and resid 51 through 54 removed outlier: 6.325A pdb=" N LEU B 51 " --> pdb=" O HIS B 282 " (cutoff:3.500A) removed outlier: 5.406A pdb=" N CYS B 284 " --> pdb=" O LEU B 51 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 60 through 62 removed outlier: 6.504A pdb=" N LEU B 60 " --> pdb=" O VAL B 90 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 120 through 125 removed outlier: 4.493A pdb=" N SER B 120 " --> pdb=" O SER B 267 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N TYR B 262 " --> pdb=" O LEU B 185 " (cutoff:3.500A) removed outlier: 5.205A pdb=" N LEU B 185 " --> pdb=" O TYR B 262 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU B 181 " --> pdb=" O LEU B 266 " (cutoff:3.500A) removed outlier: 7.725A pdb=" N LEU B 185 " --> pdb=" O PRO B 260 " (cutoff:3.500A) removed outlier: 5.341A pdb=" N LEU B 257 " --> pdb=" O LEU B 160 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU B 160 " --> pdb=" O LEU B 257 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N TRP B 159 " --> pdb=" O GLY B 139 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 120 through 125 removed outlier: 4.493A pdb=" N SER B 120 " --> pdb=" O SER B 267 " (cutoff:3.500A) removed outlier: 6.476A pdb=" N TYR B 262 " --> pdb=" O LEU B 185 " (cutoff:3.500A) removed outlier: 5.205A pdb=" N LEU B 185 " --> pdb=" O TYR B 262 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU B 181 " --> pdb=" O LEU B 266 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 142 through 147 removed outlier: 4.750A pdb=" N CYS B 145 " --> pdb=" O SER B 152 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N SER B 152 " --> pdb=" O CYS B 145 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 170 through 175 Processing sheet with id=AC5, first strand: chain 'B' and resid 294 through 295 removed outlier: 4.142A pdb=" N CYS B 288 " --> pdb=" O ILE B 295 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'Y' and resid 21 through 27 removed outlier: 6.812A pdb=" N LYS Y 34 " --> pdb=" O GLU Y 22 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N VAL Y 24 " --> pdb=" O LEU Y 32 " (cutoff:3.500A) removed outlier: 6.208A pdb=" N LEU Y 32 " --> pdb=" O VAL Y 24 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N VAL Y 26 " --> pdb=" O LYS Y 30 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N LYS Y 30 " --> pdb=" O VAL Y 26 " (cutoff:3.500A) removed outlier: 6.151A pdb=" N ILE Y 31 " --> pdb=" O GLU Y 61 " (cutoff:3.500A) removed outlier: 7.402A pdb=" N GLU Y 63 " --> pdb=" O ILE Y 31 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N VAL Y 33 " --> pdb=" O GLU Y 63 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'I' and resid 32 through 36 Processing sheet with id=AC8, first strand: chain 'C' and resid 24 through 26 removed outlier: 4.185A pdb=" N ASP C 24 " --> pdb=" O VAL C 36 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'C' and resid 39 through 41 Processing sheet with id=AD1, first strand: chain 'C' and resid 43 through 44 Processing sheet with id=AD2, first strand: chain 'C' and resid 51 through 54 removed outlier: 6.339A pdb=" N LEU C 51 " --> pdb=" O HIS C 282 " (cutoff:3.500A) removed outlier: 5.414A pdb=" N CYS C 284 " --> pdb=" O LEU C 51 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'C' and resid 60 through 62 removed outlier: 6.513A pdb=" N LEU C 60 " --> pdb=" O VAL C 90 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'C' and resid 120 through 125 removed outlier: 4.493A pdb=" N SER C 120 " --> pdb=" O SER C 267 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N TYR C 262 " --> pdb=" O LEU C 185 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N LEU C 185 " --> pdb=" O TYR C 262 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU C 181 " --> pdb=" O LEU C 266 " (cutoff:3.500A) removed outlier: 7.731A pdb=" N LEU C 185 " --> pdb=" O PRO C 260 " (cutoff:3.500A) removed outlier: 5.337A pdb=" N LEU C 257 " --> pdb=" O LEU C 160 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N LEU C 160 " --> pdb=" O LEU C 257 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N TRP C 159 " --> pdb=" O GLY C 139 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'C' and resid 120 through 125 removed outlier: 4.493A pdb=" N SER C 120 " --> pdb=" O SER C 267 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N TYR C 262 " --> pdb=" O LEU C 185 " (cutoff:3.500A) removed outlier: 5.186A pdb=" N LEU C 185 " --> pdb=" O TYR C 262 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU C 181 " --> pdb=" O LEU C 266 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'C' and resid 142 through 147 removed outlier: 4.764A pdb=" N CYS C 145 " --> pdb=" O SER C 152 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N SER C 152 " --> pdb=" O CYS C 145 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'C' and resid 170 through 175 Processing sheet with id=AD8, first strand: chain 'C' and resid 294 through 295 removed outlier: 4.140A pdb=" N CYS C 288 " --> pdb=" O ILE C 295 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'Z' and resid 21 through 27 removed outlier: 6.819A pdb=" N LYS Z 34 " --> pdb=" O GLU Z 22 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N VAL Z 24 " --> pdb=" O LEU Z 32 " (cutoff:3.500A) removed outlier: 6.213A pdb=" N LEU Z 32 " --> pdb=" O VAL Z 24 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N VAL Z 26 " --> pdb=" O LYS Z 30 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N LYS Z 30 " --> pdb=" O VAL Z 26 " (cutoff:3.500A) removed outlier: 6.144A pdb=" N ILE Z 31 " --> pdb=" O GLU Z 61 " (cutoff:3.500A) removed outlier: 7.398A pdb=" N GLU Z 63 " --> pdb=" O ILE Z 31 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N VAL Z 33 " --> pdb=" O GLU Z 63 " (cutoff:3.500A) 632 hydrogen bonds defined for protein. 1761 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: 9.26 Time building geometry restraints manager: 7.82 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.03: 12267 1.03 - 1.23: 9 1.23 - 1.42: 5597 1.42 - 1.62: 7720 1.62 - 1.81: 78 Bond restraints: 25671 Sorted by residual: bond pdb=" N PHE H 9 " pdb=" CA PHE H 9 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.07e+00 bond pdb=" N PHE I 9 " pdb=" CA PHE I 9 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.00e+00 bond pdb=" N PHE G 9 " pdb=" CA PHE G 9 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.00e+00 bond pdb=" N PHE I 9 " pdb=" H PHE I 9 " ideal model delta sigma weight residual 0.860 0.891 -0.031 2.00e-02 2.50e+03 2.41e+00 bond pdb=" N PHE H 9 " pdb=" H PHE H 9 " ideal model delta sigma weight residual 0.860 0.891 -0.031 2.00e-02 2.50e+03 2.34e+00 ... (remaining 25666 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.25: 44629 1.25 - 2.50: 1332 2.50 - 3.75: 89 3.75 - 5.00: 18 5.00 - 6.25: 6 Bond angle restraints: 46074 Sorted by residual: angle pdb=" C3 BMA F 3 " pdb=" C2 BMA F 3 " pdb=" O2 BMA F 3 " ideal model delta sigma weight residual 112.95 106.70 6.25 3.00e+00 1.11e-01 4.34e+00 angle pdb=" C3 BMA K 3 " pdb=" C2 BMA K 3 " pdb=" O2 BMA K 3 " ideal model delta sigma weight residual 112.95 106.74 6.21 3.00e+00 1.11e-01 4.28e+00 angle pdb=" C3 BMA D 3 " pdb=" C2 BMA D 3 " pdb=" O2 BMA D 3 " ideal model delta sigma weight residual 112.95 106.77 6.18 3.00e+00 1.11e-01 4.25e+00 angle pdb=" C1 BMA D 3 " pdb=" O5 BMA D 3 " pdb=" C5 BMA D 3 " ideal model delta sigma weight residual 118.82 113.54 5.28 3.00e+00 1.11e-01 3.10e+00 angle pdb=" C1 BMA F 3 " pdb=" O5 BMA F 3 " pdb=" C5 BMA F 3 " ideal model delta sigma weight residual 118.82 113.56 5.26 3.00e+00 1.11e-01 3.07e+00 ... (remaining 46069 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 21.00: 11856 21.00 - 42.01: 389 42.01 - 63.01: 258 63.01 - 84.02: 43 84.02 - 105.02: 12 Dihedral angle restraints: 12558 sinusoidal: 6924 harmonic: 5634 Sorted by residual: dihedral pdb=" CA ILE A 258 " pdb=" C ILE A 258 " pdb=" N ALA A 259 " pdb=" CA ALA A 259 " ideal model delta harmonic sigma weight residual -180.00 -159.35 -20.65 0 5.00e+00 4.00e-02 1.71e+01 dihedral pdb=" CA ILE B 258 " pdb=" C ILE B 258 " pdb=" N ALA B 259 " pdb=" CA ALA B 259 " ideal model delta harmonic sigma weight residual 180.00 -159.55 -20.45 0 5.00e+00 4.00e-02 1.67e+01 dihedral pdb=" CA ILE C 258 " pdb=" C ILE C 258 " pdb=" N ALA C 259 " pdb=" CA ALA C 259 " ideal model delta harmonic sigma weight residual 180.00 -159.70 -20.30 0 5.00e+00 4.00e-02 1.65e+01 ... (remaining 12555 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.060: 1825 0.060 - 0.120: 243 0.120 - 0.180: 20 0.180 - 0.241: 0 0.241 - 0.301: 9 Chirality restraints: 2097 Sorted by residual: chirality pdb=" C1 NAG A 401 " pdb=" ND2 ASN A 171 " pdb=" C2 NAG A 401 " pdb=" O5 NAG A 401 " both_signs ideal model delta sigma weight residual False -2.40 -2.10 -0.30 2.00e-01 2.50e+01 2.26e+00 chirality pdb=" C1 NAG C 401 " pdb=" ND2 ASN C 171 " pdb=" C2 NAG C 401 " pdb=" O5 NAG C 401 " both_signs ideal model delta sigma weight residual False -2.40 -2.10 -0.30 2.00e-01 2.50e+01 2.23e+00 chirality pdb=" C1 NAG B 401 " pdb=" ND2 ASN B 171 " pdb=" C2 NAG B 401 " pdb=" O5 NAG B 401 " both_signs ideal model delta sigma weight residual False -2.40 -2.11 -0.29 2.00e-01 2.50e+01 2.17e+00 ... (remaining 2094 not shown) Planarity restraints: 3912 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN C 97 " -0.010 2.00e-02 2.50e+03 7.84e-03 9.23e-01 pdb=" CG ASN C 97 " 0.005 2.00e-02 2.50e+03 pdb=" OD1 ASN C 97 " 0.003 2.00e-02 2.50e+03 pdb=" ND2 ASN C 97 " 0.010 2.00e-02 2.50e+03 pdb="HD21 ASN C 97 " 0.003 2.00e-02 2.50e+03 pdb=" C1 NAG K 1 " -0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN A 97 " 0.010 2.00e-02 2.50e+03 7.69e-03 8.88e-01 pdb=" CG ASN A 97 " -0.005 2.00e-02 2.50e+03 pdb=" OD1 ASN A 97 " -0.003 2.00e-02 2.50e+03 pdb=" ND2 ASN A 97 " -0.010 2.00e-02 2.50e+03 pdb="HD21 ASN A 97 " -0.003 2.00e-02 2.50e+03 pdb=" C1 NAG D 1 " 0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN B 97 " -0.009 2.00e-02 2.50e+03 7.48e-03 8.40e-01 pdb=" CG ASN B 97 " 0.005 2.00e-02 2.50e+03 pdb=" OD1 ASN B 97 " 0.003 2.00e-02 2.50e+03 pdb=" ND2 ASN B 97 " 0.010 2.00e-02 2.50e+03 pdb="HD21 ASN B 97 " 0.003 2.00e-02 2.50e+03 pdb=" C1 NAG F 1 " -0.011 2.00e-02 2.50e+03 ... (remaining 3909 not shown) Histogram of nonbonded interaction distances: 1.61 - 2.20: 1358 2.20 - 2.80: 52084 2.80 - 3.40: 69252 3.40 - 4.00: 94405 4.00 - 4.60: 146851 Nonbonded interactions: 363950 Sorted by model distance: nonbonded pdb=" HG1 THR A 290 " pdb=" O GLY A 293 " model vdw 1.606 2.450 nonbonded pdb=" HG1 THR B 290 " pdb=" O GLY B 293 " model vdw 1.616 2.450 nonbonded pdb=" HG1 THR C 290 " pdb=" O GLY C 293 " model vdw 1.620 2.450 nonbonded pdb="HH12 ARG C 317 " pdb=" OD1 ASP I 90 " model vdw 1.630 2.450 nonbonded pdb="HH12 ARG B 317 " pdb=" OD1 ASP H 90 " model vdw 1.644 2.450 ... (remaining 363945 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: 0.09 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'C' selection = chain 'B' } ncs_group { reference = chain 'Y' selection = chain 'X' selection = chain 'Z' } ncs_group { reference = chain 'E' selection = chain 'J' selection = chain 'L' } ncs_group { reference = chain 'G' selection = chain 'I' selection = chain 'H' } ncs_group { reference = chain 'D' selection = chain 'F' selection = chain 'K' } 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 individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.900 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: 0.410 Extract box with map and model: 0.860 Check model and map are aligned: 0.160 Set scattering table: 0.200 Process input model: 52.010 Find NCS groups from input model: 0.320 Set up NCS constraints: 0.100 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:10.620 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 67.580 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7154 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 0.033 13446 Z= 0.178 Angle : 0.560 7.261 18288 Z= 0.277 Chirality : 0.045 0.301 2097 Planarity : 0.002 0.019 2301 Dihedral : 11.939 105.022 5235 Min Nonbonded Distance : 2.303 Molprobity Statistics. All-atom Clashscore : 1.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.28 % Favored : 98.72 % Rotamer: Outliers : 0.45 % Allowed : 1.79 % Favored : 97.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 1.18 (0.20), residues: 1635 helix: 3.59 (0.22), residues: 450 sheet: 0.19 (0.31), residues: 291 loop : -0.52 (0.18), residues: 894 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP I 92 HIS 0.004 0.001 HIS A 18 PHE 0.014 0.001 PHE H 110 TYR 0.008 0.001 TYR A 167 ARG 0.002 0.000 ARG B 218 Details of bonding type rmsd link_NAG-ASN : bond 0.00276 ( 18) link_NAG-ASN : angle 3.03843 ( 54) link_BETA1-4 : bond 0.00306 ( 9) link_BETA1-4 : angle 2.62143 ( 27) hydrogen bonds : bond 0.16164 ( 608) hydrogen bonds : angle 6.85187 ( 1761) SS BOND : bond 0.00254 ( 15) SS BOND : angle 0.71343 ( 30) covalent geometry : bond 0.00371 (13404) covalent geometry : angle 0.52656 (18177) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3270 Ramachandran restraints generated. 1635 Oldfield, 0 Emsley, 1635 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3270 Ramachandran restraints generated. 1635 Oldfield, 0 Emsley, 1635 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Evaluate side-chains 261 residues out of total 1455 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 255 time to evaluate : 2.200 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 6 outliers final: 5 residues processed: 261 average time/residue: 2.7974 time to fit residues: 794.4609 Evaluate side-chains 126 residues out of total 1455 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 121 time to evaluate : 2.369 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 ILE Chi-restraints excluded: chain G residue 22 TYR Chi-restraints excluded: chain B residue 194 ILE Chi-restraints excluded: chain H residue 22 TYR Chi-restraints excluded: chain I residue 22 TYR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 162 random chunks: chunk 136 optimal weight: 1.9990 chunk 122 optimal weight: 2.9990 chunk 68 optimal weight: 2.9990 chunk 41 optimal weight: 2.9990 chunk 82 optimal weight: 2.9990 chunk 65 optimal weight: 0.9990 chunk 126 optimal weight: 2.9990 chunk 49 optimal weight: 3.9990 chunk 77 optimal weight: 1.9990 chunk 94 optimal weight: 2.9990 chunk 147 optimal weight: 3.9990 overall best weight: 2.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3298 r_free = 0.3298 target = 0.080176 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.2918 r_free = 0.2918 target = 0.061786 restraints weight = 83404.717| |-----------------------------------------------------------------------------| r_work (start): 0.2920 rms_B_bonded: 2.77 r_work: 0.2819 rms_B_bonded: 2.75 restraints_weight: 0.5000 r_work: 0.2701 rms_B_bonded: 4.62 restraints_weight: 0.2500 r_work (final): 0.2701 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8347 moved from start: 0.2218 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.033 13446 Z= 0.231 Angle : 0.592 5.637 18288 Z= 0.311 Chirality : 0.044 0.263 2097 Planarity : 0.003 0.024 2301 Dihedral : 7.801 55.879 2347 Min Nonbonded Distance : 2.329 Molprobity Statistics. All-atom Clashscore : 2.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.59 % Favored : 98.41 % Rotamer: Outliers : 1.49 % Allowed : 10.79 % Favored : 87.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.84 (0.20), residues: 1635 helix: 2.99 (0.22), residues: 465 sheet: 0.10 (0.31), residues: 297 loop : -0.66 (0.18), residues: 873 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP H 26 HIS 0.004 0.001 HIS G 142 PHE 0.015 0.001 PHE H 110 TYR 0.007 0.001 TYR A 167 ARG 0.002 0.001 ARG G 127 Details of bonding type rmsd link_NAG-ASN : bond 0.00321 ( 18) link_NAG-ASN : angle 2.39382 ( 54) link_BETA1-4 : bond 0.00521 ( 9) link_BETA1-4 : angle 2.39877 ( 27) hydrogen bonds : bond 0.04575 ( 608) hydrogen bonds : angle 5.35037 ( 1761) SS BOND : bond 0.00385 ( 15) SS BOND : angle 0.99907 ( 30) covalent geometry : bond 0.00512 (13404) covalent geometry : angle 0.57009 (18177) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3270 Ramachandran restraints generated. 1635 Oldfield, 0 Emsley, 1635 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3270 Ramachandran restraints generated. 1635 Oldfield, 0 Emsley, 1635 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Evaluate side-chains 159 residues out of total 1455 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 139 time to evaluate : 2.000 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 24 ASP cc_start: 0.8187 (m-30) cc_final: 0.7893 (m-30) REVERT: B 24 ASP cc_start: 0.8391 (m-30) cc_final: 0.8097 (m-30) REVERT: Y 34 LYS cc_start: 0.8604 (mttt) cc_final: 0.8403 (mttm) REVERT: Y 63 GLU cc_start: 0.8349 (mt-10) cc_final: 0.7740 (tt0) REVERT: C 24 ASP cc_start: 0.8310 (m-30) cc_final: 0.7973 (m-30) REVERT: C 307 ILE cc_start: 0.8363 (mt) cc_final: 0.8157 (mp) REVERT: I 57 GLU cc_start: 0.8937 (mt-10) cc_final: 0.8602 (mt-10) REVERT: I 74 GLU cc_start: 0.8778 (OUTLIER) cc_final: 0.8197 (mt-10) outliers start: 20 outliers final: 6 residues processed: 155 average time/residue: 2.5255 time to fit residues: 435.2273 Evaluate side-chains 131 residues out of total 1455 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 124 time to evaluate : 4.063 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 171 ASN Chi-restraints excluded: chain G residue 148 CYS Chi-restraints excluded: chain B residue 171 ASN Chi-restraints excluded: chain H residue 148 CYS Chi-restraints excluded: chain C residue 171 ASN Chi-restraints excluded: chain I residue 74 GLU Chi-restraints excluded: chain I residue 148 CYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 162 random chunks: chunk 65 optimal weight: 1.9990 chunk 96 optimal weight: 2.9990 chunk 69 optimal weight: 2.9990 chunk 92 optimal weight: 2.9990 chunk 63 optimal weight: 0.7980 chunk 51 optimal weight: 4.9990 chunk 8 optimal weight: 1.9990 chunk 139 optimal weight: 2.9990 chunk 67 optimal weight: 0.6980 chunk 155 optimal weight: 10.0000 chunk 97 optimal weight: 3.9990 overall best weight: 1.6986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3295 r_free = 0.3295 target = 0.079737 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2915 r_free = 0.2915 target = 0.061469 restraints weight = 83603.859| |-----------------------------------------------------------------------------| r_work (start): 0.2916 rms_B_bonded: 2.79 r_work: 0.2814 rms_B_bonded: 2.76 restraints_weight: 0.5000 r_work: 0.2695 rms_B_bonded: 4.65 restraints_weight: 0.2500 r_work (final): 0.2695 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8360 moved from start: 0.2544 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.026 13446 Z= 0.184 Angle : 0.533 5.459 18288 Z= 0.280 Chirality : 0.043 0.255 2097 Planarity : 0.003 0.025 2301 Dihedral : 5.967 35.274 2337 Min Nonbonded Distance : 2.425 Molprobity Statistics. All-atom Clashscore : 2.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.14 % Favored : 97.86 % Rotamer: Outliers : 1.56 % Allowed : 10.71 % Favored : 87.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.74 (0.20), residues: 1635 helix: 2.98 (0.22), residues: 465 sheet: -0.06 (0.31), residues: 297 loop : -0.71 (0.19), residues: 873 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP H 92 HIS 0.004 0.001 HIS G 142 PHE 0.014 0.001 PHE H 110 TYR 0.007 0.001 TYR H 24 ARG 0.002 0.000 ARG B 217 Details of bonding type rmsd link_NAG-ASN : bond 0.00303 ( 18) link_NAG-ASN : angle 2.16880 ( 54) link_BETA1-4 : bond 0.00373 ( 9) link_BETA1-4 : angle 2.13140 ( 27) hydrogen bonds : bond 0.04167 ( 608) hydrogen bonds : angle 5.03997 ( 1761) SS BOND : bond 0.00340 ( 15) SS BOND : angle 0.88527 ( 30) covalent geometry : bond 0.00408 (13404) covalent geometry : angle 0.51403 (18177) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3270 Ramachandran restraints generated. 1635 Oldfield, 0 Emsley, 1635 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3270 Ramachandran restraints generated. 1635 Oldfield, 0 Emsley, 1635 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Evaluate side-chains 151 residues out of total 1455 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 130 time to evaluate : 2.072 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 24 ASP cc_start: 0.8327 (m-30) cc_final: 0.7998 (m-30) REVERT: G 69 GLU cc_start: 0.8782 (mm-30) cc_final: 0.8453 (mm-30) REVERT: B 24 ASP cc_start: 0.8453 (m-30) cc_final: 0.8131 (m-30) REVERT: H 125 GLN cc_start: 0.8690 (mm-40) cc_final: 0.8397 (mm-40) REVERT: Y 63 GLU cc_start: 0.8344 (mt-10) cc_final: 0.7873 (tt0) REVERT: C 24 ASP cc_start: 0.8323 (m-30) cc_final: 0.7981 (m-30) REVERT: I 57 GLU cc_start: 0.8947 (mt-10) cc_final: 0.8525 (mt-10) REVERT: I 74 GLU cc_start: 0.8614 (OUTLIER) cc_final: 0.7942 (mt-10) outliers start: 21 outliers final: 9 residues processed: 147 average time/residue: 2.3946 time to fit residues: 392.3940 Evaluate side-chains 129 residues out of total 1455 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 119 time to evaluate : 2.742 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 171 ASN Chi-restraints excluded: chain G residue 148 CYS Chi-restraints excluded: chain B residue 171 ASN Chi-restraints excluded: chain H residue 45 ILE Chi-restraints excluded: chain H residue 57 GLU Chi-restraints excluded: chain H residue 148 CYS Chi-restraints excluded: chain C residue 171 ASN Chi-restraints excluded: chain I residue 22 TYR Chi-restraints excluded: chain I residue 74 GLU Chi-restraints excluded: chain I residue 148 CYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 162 random chunks: chunk 18 optimal weight: 2.9990 chunk 99 optimal weight: 7.9990 chunk 54 optimal weight: 2.9990 chunk 72 optimal weight: 2.9990 chunk 6 optimal weight: 1.9990 chunk 55 optimal weight: 0.6980 chunk 31 optimal weight: 2.9990 chunk 17 optimal weight: 1.9990 chunk 4 optimal weight: 3.9990 chunk 114 optimal weight: 1.9990 chunk 151 optimal weight: 3.9990 overall best weight: 1.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 237 ASN B 237 ASN C 237 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3277 r_free = 0.3277 target = 0.078706 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.2894 r_free = 0.2894 target = 0.060513 restraints weight = 84433.892| |-----------------------------------------------------------------------------| r_work (start): 0.2895 rms_B_bonded: 2.78 r_work: 0.2792 rms_B_bonded: 2.76 restraints_weight: 0.5000 r_work: 0.2674 rms_B_bonded: 4.63 restraints_weight: 0.2500 r_work (final): 0.2674 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8392 moved from start: 0.2942 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.030 13446 Z= 0.203 Angle : 0.521 5.266 18288 Z= 0.274 Chirality : 0.042 0.246 2097 Planarity : 0.003 0.027 2301 Dihedral : 5.353 39.949 2337 Min Nonbonded Distance : 2.419 Molprobity Statistics. All-atom Clashscore : 2.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 1.34 % Allowed : 10.94 % Favored : 87.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.65 (0.20), residues: 1635 helix: 3.01 (0.22), residues: 465 sheet: -0.23 (0.31), residues: 297 loop : -0.80 (0.19), residues: 873 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP H 14 HIS 0.003 0.001 HIS G 142 PHE 0.015 0.001 PHE I 110 TYR 0.007 0.001 TYR G 157 ARG 0.004 0.000 ARG Z 55 Details of bonding type rmsd link_NAG-ASN : bond 0.00326 ( 18) link_NAG-ASN : angle 2.01697 ( 54) link_BETA1-4 : bond 0.00241 ( 9) link_BETA1-4 : angle 1.97503 ( 27) hydrogen bonds : bond 0.03818 ( 608) hydrogen bonds : angle 4.82479 ( 1761) SS BOND : bond 0.00359 ( 15) SS BOND : angle 0.94956 ( 30) covalent geometry : bond 0.00456 (13404) covalent geometry : angle 0.50383 (18177) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3270 Ramachandran restraints generated. 1635 Oldfield, 0 Emsley, 1635 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3270 Ramachandran restraints generated. 1635 Oldfield, 0 Emsley, 1635 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Evaluate side-chains 141 residues out of total 1455 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 123 time to evaluate : 1.897 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 24 ASP cc_start: 0.8396 (m-30) cc_final: 0.8040 (m-30) REVERT: A 307 ILE cc_start: 0.8486 (mt) cc_final: 0.8278 (mp) REVERT: G 69 GLU cc_start: 0.8787 (mm-30) cc_final: 0.8464 (mm-30) REVERT: B 24 ASP cc_start: 0.8460 (m-30) cc_final: 0.8162 (m-30) REVERT: B 307 ILE cc_start: 0.8497 (mp) cc_final: 0.8239 (mp) REVERT: H 97 GLU cc_start: 0.8515 (mt-10) cc_final: 0.8294 (mm-30) REVERT: Y 34 LYS cc_start: 0.8526 (mttp) cc_final: 0.8121 (mttm) REVERT: Y 63 GLU cc_start: 0.8432 (mt-10) cc_final: 0.7812 (tt0) REVERT: C 24 ASP cc_start: 0.8355 (m-30) cc_final: 0.7992 (m-30) REVERT: I 57 GLU cc_start: 0.8941 (mt-10) cc_final: 0.8620 (mt-10) REVERT: I 74 GLU cc_start: 0.8610 (OUTLIER) cc_final: 0.7844 (mt-10) REVERT: I 97 GLU cc_start: 0.8391 (mt-10) cc_final: 0.8174 (mm-30) REVERT: I 120 GLU cc_start: 0.8469 (OUTLIER) cc_final: 0.7967 (mp0) outliers start: 18 outliers final: 9 residues processed: 137 average time/residue: 2.1224 time to fit residues: 325.1189 Evaluate side-chains 127 residues out of total 1455 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 116 time to evaluate : 2.254 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 171 ASN Chi-restraints excluded: chain G residue 148 CYS Chi-restraints excluded: chain X residue 7 LEU Chi-restraints excluded: chain B residue 171 ASN Chi-restraints excluded: chain H residue 45 ILE Chi-restraints excluded: chain H residue 148 CYS Chi-restraints excluded: chain C residue 171 ASN Chi-restraints excluded: chain I residue 74 GLU Chi-restraints excluded: chain I residue 118 LEU Chi-restraints excluded: chain I residue 120 GLU Chi-restraints excluded: chain I residue 148 CYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 162 random chunks: chunk 9 optimal weight: 0.6980 chunk 115 optimal weight: 3.9990 chunk 11 optimal weight: 1.9990 chunk 128 optimal weight: 1.9990 chunk 117 optimal weight: 0.7980 chunk 102 optimal weight: 5.9990 chunk 138 optimal weight: 2.9990 chunk 78 optimal weight: 1.9990 chunk 152 optimal weight: 7.9990 chunk 49 optimal weight: 1.9990 chunk 120 optimal weight: 3.9990 overall best weight: 1.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3281 r_free = 0.3281 target = 0.078977 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2903 r_free = 0.2903 target = 0.060893 restraints weight = 84026.812| |-----------------------------------------------------------------------------| r_work (start): 0.2904 rms_B_bonded: 2.78 r_work: 0.2802 rms_B_bonded: 2.76 restraints_weight: 0.5000 r_work: 0.2684 rms_B_bonded: 4.63 restraints_weight: 0.2500 r_work (final): 0.2684 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8409 moved from start: 0.3110 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.024 13446 Z= 0.160 Angle : 0.496 4.835 18288 Z= 0.259 Chirality : 0.042 0.247 2097 Planarity : 0.003 0.026 2301 Dihedral : 5.075 40.294 2337 Min Nonbonded Distance : 2.425 Molprobity Statistics. All-atom Clashscore : 2.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.39 % Favored : 97.61 % Rotamer: Outliers : 1.04 % Allowed : 11.09 % Favored : 87.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.61 (0.20), residues: 1635 helix: 3.03 (0.22), residues: 465 sheet: -0.27 (0.31), residues: 297 loop : -0.84 (0.19), residues: 873 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP I 14 HIS 0.003 0.001 HIS I 25 PHE 0.014 0.001 PHE H 110 TYR 0.007 0.001 TYR G 24 ARG 0.002 0.000 ARG C 217 Details of bonding type rmsd link_NAG-ASN : bond 0.00259 ( 18) link_NAG-ASN : angle 1.92024 ( 54) link_BETA1-4 : bond 0.00314 ( 9) link_BETA1-4 : angle 1.90476 ( 27) hydrogen bonds : bond 0.03660 ( 608) hydrogen bonds : angle 4.65085 ( 1761) SS BOND : bond 0.00304 ( 15) SS BOND : angle 0.88376 ( 30) covalent geometry : bond 0.00358 (13404) covalent geometry : angle 0.47968 (18177) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3270 Ramachandran restraints generated. 1635 Oldfield, 0 Emsley, 1635 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3270 Ramachandran restraints generated. 1635 Oldfield, 0 Emsley, 1635 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Evaluate side-chains 137 residues out of total 1455 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 123 time to evaluate : 2.196 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 24 ASP cc_start: 0.8421 (m-30) cc_final: 0.8097 (m-30) REVERT: A 307 ILE cc_start: 0.8452 (mt) cc_final: 0.8241 (mp) REVERT: G 69 GLU cc_start: 0.8796 (mm-30) cc_final: 0.8425 (mm-30) REVERT: B 24 ASP cc_start: 0.8472 (m-30) cc_final: 0.8182 (m-30) REVERT: B 307 ILE cc_start: 0.8500 (mp) cc_final: 0.8243 (mp) REVERT: H 97 GLU cc_start: 0.8543 (mt-10) cc_final: 0.8332 (mm-30) REVERT: Y 34 LYS cc_start: 0.8567 (mttp) cc_final: 0.8128 (mttm) REVERT: Y 63 GLU cc_start: 0.8478 (mt-10) cc_final: 0.7848 (tt0) REVERT: C 24 ASP cc_start: 0.8320 (m-30) cc_final: 0.7949 (m-30) REVERT: C 250 MET cc_start: 0.9011 (mtp) cc_final: 0.8789 (mtt) REVERT: I 57 GLU cc_start: 0.8951 (mt-10) cc_final: 0.8674 (mt-10) REVERT: I 97 GLU cc_start: 0.8394 (mt-10) cc_final: 0.8182 (mm-30) outliers start: 14 outliers final: 8 residues processed: 133 average time/residue: 2.9649 time to fit residues: 439.2462 Evaluate side-chains 124 residues out of total 1455 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 116 time to evaluate : 2.432 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 171 ASN Chi-restraints excluded: chain G residue 148 CYS Chi-restraints excluded: chain X residue 7 LEU Chi-restraints excluded: chain B residue 171 ASN Chi-restraints excluded: chain H residue 45 ILE Chi-restraints excluded: chain H residue 148 CYS Chi-restraints excluded: chain C residue 171 ASN Chi-restraints excluded: chain I residue 148 CYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 162 random chunks: chunk 0 optimal weight: 4.9990 chunk 63 optimal weight: 0.8980 chunk 75 optimal weight: 0.7980 chunk 1 optimal weight: 0.9980 chunk 100 optimal weight: 7.9990 chunk 64 optimal weight: 1.9990 chunk 22 optimal weight: 3.9990 chunk 113 optimal weight: 1.9990 chunk 79 optimal weight: 2.9990 chunk 115 optimal weight: 1.9990 chunk 134 optimal weight: 0.9990 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3288 r_free = 0.3288 target = 0.079274 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.2911 r_free = 0.2911 target = 0.061204 restraints weight = 83322.302| |-----------------------------------------------------------------------------| r_work (start): 0.2916 rms_B_bonded: 2.76 r_work: 0.2816 rms_B_bonded: 2.74 restraints_weight: 0.5000 r_work: 0.2699 rms_B_bonded: 4.60 restraints_weight: 0.2500 r_work (final): 0.2699 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8418 moved from start: 0.3236 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 13446 Z= 0.133 Angle : 0.481 4.639 18288 Z= 0.251 Chirality : 0.041 0.243 2097 Planarity : 0.002 0.024 2301 Dihedral : 4.858 40.221 2337 Min Nonbonded Distance : 2.432 Molprobity Statistics. All-atom Clashscore : 2.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.32 % Favored : 97.68 % Rotamer: Outliers : 1.26 % Allowed : 11.16 % Favored : 87.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.67 (0.20), residues: 1635 helix: 3.21 (0.22), residues: 465 sheet: -0.36 (0.30), residues: 297 loop : -0.84 (0.19), residues: 873 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP H 92 HIS 0.003 0.001 HIS G 25 PHE 0.012 0.001 PHE H 110 TYR 0.007 0.001 TYR I 24 ARG 0.001 0.000 ARG Z 55 Details of bonding type rmsd link_NAG-ASN : bond 0.00225 ( 18) link_NAG-ASN : angle 1.81771 ( 54) link_BETA1-4 : bond 0.00303 ( 9) link_BETA1-4 : angle 1.86901 ( 27) hydrogen bonds : bond 0.03492 ( 608) hydrogen bonds : angle 4.52953 ( 1761) SS BOND : bond 0.00265 ( 15) SS BOND : angle 0.79713 ( 30) covalent geometry : bond 0.00297 (13404) covalent geometry : angle 0.46582 (18177) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3270 Ramachandran restraints generated. 1635 Oldfield, 0 Emsley, 1635 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3270 Ramachandran restraints generated. 1635 Oldfield, 0 Emsley, 1635 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Evaluate side-chains 138 residues out of total 1455 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 121 time to evaluate : 3.018 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 24 ASP cc_start: 0.8432 (m-30) cc_final: 0.8096 (m-30) REVERT: A 307 ILE cc_start: 0.8444 (mt) cc_final: 0.8234 (mp) REVERT: G 69 GLU cc_start: 0.8783 (mm-30) cc_final: 0.8465 (mm-30) REVERT: B 24 ASP cc_start: 0.8484 (m-30) cc_final: 0.8176 (m-30) REVERT: B 307 ILE cc_start: 0.8491 (mp) cc_final: 0.8228 (mp) REVERT: H 120 GLU cc_start: 0.9003 (OUTLIER) cc_final: 0.8469 (mt-10) REVERT: Y 34 LYS cc_start: 0.8604 (mttp) cc_final: 0.8141 (mttm) REVERT: Y 63 GLU cc_start: 0.8502 (mt-10) cc_final: 0.7876 (tt0) REVERT: C 24 ASP cc_start: 0.8329 (m-30) cc_final: 0.7978 (m-30) REVERT: I 57 GLU cc_start: 0.8961 (mt-10) cc_final: 0.8681 (mt-10) REVERT: I 120 GLU cc_start: 0.8509 (OUTLIER) cc_final: 0.7956 (mp0) outliers start: 17 outliers final: 10 residues processed: 133 average time/residue: 2.8359 time to fit residues: 425.6036 Evaluate side-chains 126 residues out of total 1455 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 114 time to evaluate : 2.124 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 171 ASN Chi-restraints excluded: chain A residue 172 ASN Chi-restraints excluded: chain G residue 148 CYS Chi-restraints excluded: chain X residue 7 LEU Chi-restraints excluded: chain B residue 171 ASN Chi-restraints excluded: chain H residue 45 ILE Chi-restraints excluded: chain H residue 120 GLU Chi-restraints excluded: chain H residue 148 CYS Chi-restraints excluded: chain C residue 171 ASN Chi-restraints excluded: chain I residue 120 GLU Chi-restraints excluded: chain I residue 148 CYS Chi-restraints excluded: chain Z residue 7 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 162 random chunks: chunk 98 optimal weight: 10.0000 chunk 16 optimal weight: 1.9990 chunk 161 optimal weight: 3.9990 chunk 26 optimal weight: 1.9990 chunk 59 optimal weight: 1.9990 chunk 106 optimal weight: 2.9990 chunk 27 optimal weight: 4.9990 chunk 79 optimal weight: 1.9990 chunk 118 optimal weight: 1.9990 chunk 160 optimal weight: 1.9990 chunk 133 optimal weight: 0.9980 overall best weight: 1.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3274 r_free = 0.3274 target = 0.078556 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.2894 r_free = 0.2894 target = 0.060534 restraints weight = 83823.917| |-----------------------------------------------------------------------------| r_work (start): 0.2896 rms_B_bonded: 2.77 r_work: 0.2794 rms_B_bonded: 2.75 restraints_weight: 0.5000 r_work: 0.2675 rms_B_bonded: 4.62 restraints_weight: 0.2500 r_work (final): 0.2675 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8416 moved from start: 0.3315 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 13446 Z= 0.186 Angle : 0.495 4.700 18288 Z= 0.258 Chirality : 0.041 0.238 2097 Planarity : 0.003 0.026 2301 Dihedral : 4.950 41.810 2337 Min Nonbonded Distance : 2.424 Molprobity Statistics. All-atom Clashscore : 2.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.75 % Favored : 97.25 % Rotamer: Outliers : 1.34 % Allowed : 11.31 % Favored : 87.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.62 (0.20), residues: 1635 helix: 3.22 (0.22), residues: 465 sheet: -0.44 (0.30), residues: 297 loop : -0.88 (0.19), residues: 873 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP B 133 HIS 0.003 0.001 HIS C 18 PHE 0.013 0.001 PHE H 110 TYR 0.006 0.001 TYR G 24 ARG 0.002 0.000 ARG C 217 Details of bonding type rmsd link_NAG-ASN : bond 0.00303 ( 18) link_NAG-ASN : angle 1.84713 ( 54) link_BETA1-4 : bond 0.00264 ( 9) link_BETA1-4 : angle 1.91318 ( 27) hydrogen bonds : bond 0.03532 ( 608) hydrogen bonds : angle 4.53599 ( 1761) SS BOND : bond 0.00336 ( 15) SS BOND : angle 0.92342 ( 30) covalent geometry : bond 0.00417 (13404) covalent geometry : angle 0.47882 (18177) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3270 Ramachandran restraints generated. 1635 Oldfield, 0 Emsley, 1635 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3270 Ramachandran restraints generated. 1635 Oldfield, 0 Emsley, 1635 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Evaluate side-chains 134 residues out of total 1455 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 116 time to evaluate : 1.913 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 24 ASP cc_start: 0.8432 (m-30) cc_final: 0.8091 (m-30) REVERT: A 307 ILE cc_start: 0.8445 (mt) cc_final: 0.8241 (mp) REVERT: G 69 GLU cc_start: 0.8772 (mm-30) cc_final: 0.8438 (mm-30) REVERT: B 24 ASP cc_start: 0.8565 (m-30) cc_final: 0.8287 (m-30) REVERT: B 307 ILE cc_start: 0.8491 (mp) cc_final: 0.8239 (mp) REVERT: H 120 GLU cc_start: 0.8981 (OUTLIER) cc_final: 0.8449 (mt-10) REVERT: Y 34 LYS cc_start: 0.8634 (mttp) cc_final: 0.8155 (mttm) REVERT: Y 63 GLU cc_start: 0.8531 (mt-10) cc_final: 0.7889 (tt0) REVERT: C 24 ASP cc_start: 0.8365 (m-30) cc_final: 0.8006 (m-30) REVERT: I 57 GLU cc_start: 0.8945 (mt-10) cc_final: 0.8671 (mt-10) REVERT: I 120 GLU cc_start: 0.8457 (OUTLIER) cc_final: 0.7983 (mp0) REVERT: I 149 MET cc_start: 0.8689 (mmp) cc_final: 0.8447 (mmm) outliers start: 18 outliers final: 14 residues processed: 128 average time/residue: 2.1377 time to fit residues: 307.5188 Evaluate side-chains 129 residues out of total 1455 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 113 time to evaluate : 2.110 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 171 ASN Chi-restraints excluded: chain A residue 172 ASN Chi-restraints excluded: chain G residue 148 CYS Chi-restraints excluded: chain X residue 7 LEU Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain B residue 171 ASN Chi-restraints excluded: chain B residue 172 ASN Chi-restraints excluded: chain H residue 45 ILE Chi-restraints excluded: chain H residue 120 GLU Chi-restraints excluded: chain H residue 148 CYS Chi-restraints excluded: chain Y residue 7 LEU Chi-restraints excluded: chain C residue 171 ASN Chi-restraints excluded: chain I residue 120 GLU Chi-restraints excluded: chain I residue 148 CYS Chi-restraints excluded: chain Z residue 7 LEU Chi-restraints excluded: chain Z residue 26 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 162 random chunks: chunk 119 optimal weight: 1.9990 chunk 97 optimal weight: 3.9990 chunk 112 optimal weight: 1.9990 chunk 60 optimal weight: 1.9990 chunk 40 optimal weight: 1.9990 chunk 1 optimal weight: 0.9980 chunk 100 optimal weight: 5.9990 chunk 54 optimal weight: 3.9990 chunk 82 optimal weight: 0.5980 chunk 101 optimal weight: 0.9980 chunk 2 optimal weight: 1.9990 overall best weight: 1.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3282 r_free = 0.3282 target = 0.078975 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.2905 r_free = 0.2905 target = 0.060969 restraints weight = 83616.373| |-----------------------------------------------------------------------------| r_work (start): 0.2914 rms_B_bonded: 2.77 r_work: 0.2812 rms_B_bonded: 2.76 restraints_weight: 0.5000 r_work: 0.2694 rms_B_bonded: 4.63 restraints_weight: 0.2500 r_work (final): 0.2694 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8385 moved from start: 0.3421 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 13446 Z= 0.144 Angle : 0.484 4.607 18288 Z= 0.252 Chirality : 0.041 0.245 2097 Planarity : 0.003 0.024 2301 Dihedral : 4.825 41.987 2337 Min Nonbonded Distance : 2.435 Molprobity Statistics. All-atom Clashscore : 2.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.87 % Favored : 97.13 % Rotamer: Outliers : 1.34 % Allowed : 11.01 % Favored : 87.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.65 (0.20), residues: 1635 helix: 3.30 (0.22), residues: 465 sheet: -0.45 (0.30), residues: 297 loop : -0.89 (0.19), residues: 873 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP B 133 HIS 0.002 0.001 HIS I 25 PHE 0.011 0.001 PHE H 110 TYR 0.007 0.001 TYR H 24 ARG 0.001 0.000 ARG H 170 Details of bonding type rmsd link_NAG-ASN : bond 0.00242 ( 18) link_NAG-ASN : angle 1.78842 ( 54) link_BETA1-4 : bond 0.00290 ( 9) link_BETA1-4 : angle 1.88145 ( 27) hydrogen bonds : bond 0.03404 ( 608) hydrogen bonds : angle 4.45382 ( 1761) SS BOND : bond 0.00273 ( 15) SS BOND : angle 0.88021 ( 30) covalent geometry : bond 0.00325 (13404) covalent geometry : angle 0.46849 (18177) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3270 Ramachandran restraints generated. 1635 Oldfield, 0 Emsley, 1635 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3270 Ramachandran restraints generated. 1635 Oldfield, 0 Emsley, 1635 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Evaluate side-chains 140 residues out of total 1455 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 122 time to evaluate : 2.266 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 24 ASP cc_start: 0.8416 (m-30) cc_final: 0.8069 (m-30) REVERT: A 307 ILE cc_start: 0.8414 (mt) cc_final: 0.8211 (mp) REVERT: G 69 GLU cc_start: 0.8738 (mm-30) cc_final: 0.8410 (mm-30) REVERT: G 125 GLN cc_start: 0.8681 (mm-40) cc_final: 0.8013 (mt0) REVERT: B 24 ASP cc_start: 0.8555 (m-30) cc_final: 0.8276 (m-30) REVERT: B 307 ILE cc_start: 0.8457 (mp) cc_final: 0.8202 (mp) REVERT: H 120 GLU cc_start: 0.8955 (OUTLIER) cc_final: 0.8414 (mt-10) REVERT: Y 34 LYS cc_start: 0.8612 (mttp) cc_final: 0.8138 (mttm) REVERT: Y 63 GLU cc_start: 0.8526 (mt-10) cc_final: 0.7885 (tt0) REVERT: C 24 ASP cc_start: 0.8349 (m-30) cc_final: 0.7992 (m-30) REVERT: I 57 GLU cc_start: 0.8938 (mt-10) cc_final: 0.8675 (mt-10) REVERT: I 106 ARG cc_start: 0.8783 (tpm170) cc_final: 0.8462 (mmm160) REVERT: I 120 GLU cc_start: 0.8439 (OUTLIER) cc_final: 0.7938 (mp0) REVERT: I 149 MET cc_start: 0.8669 (mmp) cc_final: 0.8422 (mmm) outliers start: 18 outliers final: 14 residues processed: 135 average time/residue: 2.2448 time to fit residues: 337.8375 Evaluate side-chains 132 residues out of total 1455 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 116 time to evaluate : 2.133 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 171 ASN Chi-restraints excluded: chain A residue 172 ASN Chi-restraints excluded: chain G residue 148 CYS Chi-restraints excluded: chain X residue 7 LEU Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain B residue 171 ASN Chi-restraints excluded: chain B residue 172 ASN Chi-restraints excluded: chain H residue 45 ILE Chi-restraints excluded: chain H residue 120 GLU Chi-restraints excluded: chain H residue 148 CYS Chi-restraints excluded: chain Y residue 7 LEU Chi-restraints excluded: chain C residue 171 ASN Chi-restraints excluded: chain I residue 120 GLU Chi-restraints excluded: chain I residue 148 CYS Chi-restraints excluded: chain Z residue 7 LEU Chi-restraints excluded: chain Z residue 26 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 162 random chunks: chunk 40 optimal weight: 2.9990 chunk 69 optimal weight: 0.9990 chunk 114 optimal weight: 0.9990 chunk 36 optimal weight: 2.9990 chunk 11 optimal weight: 2.9990 chunk 43 optimal weight: 2.9990 chunk 131 optimal weight: 0.8980 chunk 119 optimal weight: 2.9990 chunk 30 optimal weight: 0.8980 chunk 65 optimal weight: 2.9990 chunk 13 optimal weight: 1.9990 overall best weight: 1.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3286 r_free = 0.3286 target = 0.079104 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2906 r_free = 0.2906 target = 0.061044 restraints weight = 83663.651| |-----------------------------------------------------------------------------| r_work (start): 0.2906 rms_B_bonded: 2.77 r_work: 0.2805 rms_B_bonded: 2.76 restraints_weight: 0.5000 r_work: 0.2685 rms_B_bonded: 4.64 restraints_weight: 0.2500 r_work (final): 0.2685 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8408 moved from start: 0.3496 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 13446 Z= 0.134 Angle : 0.484 6.108 18288 Z= 0.249 Chirality : 0.041 0.240 2097 Planarity : 0.002 0.024 2301 Dihedral : 4.740 41.907 2337 Min Nonbonded Distance : 2.429 Molprobity Statistics. All-atom Clashscore : 2.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.18 % Favored : 96.82 % Rotamer: Outliers : 1.49 % Allowed : 11.38 % Favored : 87.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.67 (0.20), residues: 1635 helix: 3.35 (0.22), residues: 465 sheet: -0.47 (0.30), residues: 297 loop : -0.88 (0.19), residues: 873 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP H 92 HIS 0.003 0.001 HIS I 25 PHE 0.011 0.001 PHE H 110 TYR 0.007 0.001 TYR I 24 ARG 0.001 0.000 ARG H 170 Details of bonding type rmsd link_NAG-ASN : bond 0.00236 ( 18) link_NAG-ASN : angle 1.75267 ( 54) link_BETA1-4 : bond 0.00284 ( 9) link_BETA1-4 : angle 1.87199 ( 27) hydrogen bonds : bond 0.03348 ( 608) hydrogen bonds : angle 4.42116 ( 1761) SS BOND : bond 0.00268 ( 15) SS BOND : angle 0.87431 ( 30) covalent geometry : bond 0.00302 (13404) covalent geometry : angle 0.46866 (18177) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3270 Ramachandran restraints generated. 1635 Oldfield, 0 Emsley, 1635 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3270 Ramachandran restraints generated. 1635 Oldfield, 0 Emsley, 1635 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Evaluate side-chains 135 residues out of total 1455 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 115 time to evaluate : 2.136 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 24 ASP cc_start: 0.8421 (m-30) cc_final: 0.8068 (m-30) REVERT: A 307 ILE cc_start: 0.8376 (mt) cc_final: 0.8164 (mp) REVERT: G 69 GLU cc_start: 0.8745 (mm-30) cc_final: 0.8422 (mm-30) REVERT: G 125 GLN cc_start: 0.8702 (mm-40) cc_final: 0.8056 (mt0) REVERT: B 24 ASP cc_start: 0.8561 (m-30) cc_final: 0.8278 (m-30) REVERT: B 307 ILE cc_start: 0.8476 (mp) cc_final: 0.8218 (mp) REVERT: H 120 GLU cc_start: 0.8951 (OUTLIER) cc_final: 0.8336 (mt-10) REVERT: Y 34 LYS cc_start: 0.8624 (mttp) cc_final: 0.8154 (mttm) REVERT: Y 63 GLU cc_start: 0.8531 (mt-10) cc_final: 0.7897 (tt0) REVERT: C 24 ASP cc_start: 0.8356 (m-30) cc_final: 0.8002 (m-30) REVERT: I 57 GLU cc_start: 0.8950 (mt-10) cc_final: 0.8691 (mt-10) REVERT: I 106 ARG cc_start: 0.8810 (tpm170) cc_final: 0.8478 (mmm160) REVERT: I 120 GLU cc_start: 0.8446 (OUTLIER) cc_final: 0.7956 (mp0) REVERT: I 149 MET cc_start: 0.8717 (mmp) cc_final: 0.8475 (mmm) REVERT: Z 30 LYS cc_start: 0.7740 (ttpp) cc_final: 0.7474 (ttmm) outliers start: 20 outliers final: 15 residues processed: 130 average time/residue: 2.1023 time to fit residues: 306.6192 Evaluate side-chains 130 residues out of total 1455 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 113 time to evaluate : 1.894 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 171 ASN Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain G residue 148 CYS Chi-restraints excluded: chain X residue 7 LEU Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain B residue 171 ASN Chi-restraints excluded: chain B residue 172 ASN Chi-restraints excluded: chain H residue 45 ILE Chi-restraints excluded: chain H residue 120 GLU Chi-restraints excluded: chain H residue 148 CYS Chi-restraints excluded: chain H residue 158 ASP Chi-restraints excluded: chain Y residue 7 LEU Chi-restraints excluded: chain C residue 171 ASN Chi-restraints excluded: chain I residue 120 GLU Chi-restraints excluded: chain I residue 148 CYS Chi-restraints excluded: chain Z residue 7 LEU Chi-restraints excluded: chain Z residue 26 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 162 random chunks: chunk 33 optimal weight: 5.9990 chunk 42 optimal weight: 2.9990 chunk 132 optimal weight: 1.9990 chunk 114 optimal weight: 1.9990 chunk 117 optimal weight: 0.8980 chunk 155 optimal weight: 10.0000 chunk 19 optimal weight: 0.5980 chunk 152 optimal weight: 5.9990 chunk 57 optimal weight: 0.7980 chunk 21 optimal weight: 0.0970 chunk 70 optimal weight: 3.9990 overall best weight: 0.8780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3292 r_free = 0.3292 target = 0.079388 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2915 r_free = 0.2915 target = 0.061374 restraints weight = 83679.518| |-----------------------------------------------------------------------------| r_work (start): 0.2914 rms_B_bonded: 2.77 r_work: 0.2813 rms_B_bonded: 2.76 restraints_weight: 0.5000 r_work: 0.2693 rms_B_bonded: 4.64 restraints_weight: 0.2500 r_work (final): 0.2693 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8380 moved from start: 0.3519 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 13446 Z= 0.114 Angle : 0.479 5.518 18288 Z= 0.247 Chirality : 0.041 0.239 2097 Planarity : 0.002 0.023 2301 Dihedral : 4.671 41.380 2337 Min Nonbonded Distance : 2.409 Molprobity Statistics. All-atom Clashscore : 2.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.18 % Favored : 96.82 % Rotamer: Outliers : 1.26 % Allowed : 11.61 % Favored : 87.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.70 (0.20), residues: 1635 helix: 3.39 (0.22), residues: 465 sheet: -0.44 (0.30), residues: 297 loop : -0.88 (0.19), residues: 873 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP H 92 HIS 0.003 0.001 HIS I 25 PHE 0.010 0.001 PHE H 110 TYR 0.007 0.001 TYR I 24 ARG 0.001 0.000 ARG I 170 Details of bonding type rmsd link_NAG-ASN : bond 0.00221 ( 18) link_NAG-ASN : angle 1.71531 ( 54) link_BETA1-4 : bond 0.00294 ( 9) link_BETA1-4 : angle 1.86452 ( 27) hydrogen bonds : bond 0.03283 ( 608) hydrogen bonds : angle 4.38724 ( 1761) SS BOND : bond 0.00258 ( 15) SS BOND : angle 0.90755 ( 30) covalent geometry : bond 0.00257 (13404) covalent geometry : angle 0.46415 (18177) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3270 Ramachandran restraints generated. 1635 Oldfield, 0 Emsley, 1635 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3270 Ramachandran restraints generated. 1635 Oldfield, 0 Emsley, 1635 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue LYS 131 is missing expected H atoms. Skipping. Residue LYS 167 is missing expected H atoms. Skipping. Residue LEU 168 is missing expected H atoms. Skipping. Residue LYS 172 is missing expected H atoms. Skipping. Residue MET 1 is missing expected H atoms. Skipping. Residue LYS 5 is missing expected H atoms. Skipping. Residue LYS 8 is missing expected H atoms. Skipping. Residue LYS 15 is missing expected H atoms. Skipping. Residue LYS 16 is missing expected H atoms. Skipping. Residue LYS 27 is missing expected H atoms. Skipping. Evaluate side-chains 134 residues out of total 1455 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 117 time to evaluate : 1.924 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 24 ASP cc_start: 0.8404 (m-30) cc_final: 0.8049 (m-30) REVERT: A 307 ILE cc_start: 0.8353 (mt) cc_final: 0.8141 (mp) REVERT: G 69 GLU cc_start: 0.8752 (mm-30) cc_final: 0.8390 (mt-10) REVERT: G 125 GLN cc_start: 0.8701 (mm-40) cc_final: 0.8066 (mt0) REVERT: B 24 ASP cc_start: 0.8543 (m-30) cc_final: 0.8262 (m-30) REVERT: B 307 ILE cc_start: 0.8437 (mp) cc_final: 0.8178 (mp) REVERT: H 57 GLU cc_start: 0.9028 (tt0) cc_final: 0.8787 (mt-10) REVERT: H 120 GLU cc_start: 0.8937 (OUTLIER) cc_final: 0.8315 (mt-10) REVERT: Y 34 LYS cc_start: 0.8521 (mttp) cc_final: 0.8059 (mttm) REVERT: Y 63 GLU cc_start: 0.8521 (mt-10) cc_final: 0.7889 (tt0) REVERT: C 24 ASP cc_start: 0.8340 (m-30) cc_final: 0.7988 (m-30) REVERT: I 57 GLU cc_start: 0.8923 (mt-10) cc_final: 0.8667 (mt-10) REVERT: I 106 ARG cc_start: 0.8805 (tpm170) cc_final: 0.8454 (mmm160) REVERT: I 120 GLU cc_start: 0.8436 (OUTLIER) cc_final: 0.7942 (mp0) REVERT: I 149 MET cc_start: 0.8726 (mmp) cc_final: 0.8480 (mmm) REVERT: Z 4 GLU cc_start: 0.8943 (tt0) cc_final: 0.8718 (tm-30) REVERT: Z 30 LYS cc_start: 0.7724 (ttpp) cc_final: 0.7456 (ttmm) outliers start: 17 outliers final: 14 residues processed: 129 average time/residue: 2.2521 time to fit residues: 324.4729 Evaluate side-chains 132 residues out of total 1455 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 116 time to evaluate : 2.192 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 171 ASN Chi-restraints excluded: chain A residue 172 ASN Chi-restraints excluded: chain A residue 327 LEU Chi-restraints excluded: chain G residue 148 CYS Chi-restraints excluded: chain X residue 7 LEU Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain B residue 171 ASN Chi-restraints excluded: chain H residue 45 ILE Chi-restraints excluded: chain H residue 120 GLU Chi-restraints excluded: chain H residue 148 CYS Chi-restraints excluded: chain Y residue 7 LEU Chi-restraints excluded: chain C residue 171 ASN Chi-restraints excluded: chain I residue 120 GLU Chi-restraints excluded: chain I residue 148 CYS Chi-restraints excluded: chain Z residue 7 LEU Chi-restraints excluded: chain Z residue 26 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 162 random chunks: chunk 15 optimal weight: 2.9990 chunk 23 optimal weight: 0.6980 chunk 9 optimal weight: 0.8980 chunk 57 optimal weight: 0.3980 chunk 161 optimal weight: 3.9990 chunk 153 optimal weight: 0.9990 chunk 20 optimal weight: 0.8980 chunk 135 optimal weight: 4.9990 chunk 80 optimal weight: 0.7980 chunk 59 optimal weight: 1.9990 chunk 17 optimal weight: 0.7980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3222 r_free = 0.3222 target = 0.077650 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2833 r_free = 0.2833 target = 0.058877 restraints weight = 81806.396| |-----------------------------------------------------------------------------| r_work (start): 0.2810 rms_B_bonded: 3.03 r_work: 0.2695 rms_B_bonded: 3.01 restraints_weight: 0.5000 r_work: 0.2571 rms_B_bonded: 4.99 restraints_weight: 0.2500 r_work (final): 0.2571 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8075 moved from start: 0.3604 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 13446 Z= 0.102 Angle : 0.470 5.010 18288 Z= 0.242 Chirality : 0.041 0.236 2097 Planarity : 0.002 0.024 2301 Dihedral : 4.467 39.517 2337 Min Nonbonded Distance : 2.433 Molprobity Statistics. All-atom Clashscore : 2.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.94 % Favored : 97.06 % Rotamer: Outliers : 1.12 % Allowed : 11.83 % Favored : 87.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: 0.76 (0.20), residues: 1635 helix: 3.47 (0.22), residues: 465 sheet: -0.43 (0.33), residues: 261 loop : -0.84 (0.18), residues: 909 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP G 26 HIS 0.005 0.001 HIS G 25 PHE 0.011 0.001 PHE B 270 TYR 0.008 0.001 TYR I 24 ARG 0.001 0.000 ARG Z 55 Details of bonding type rmsd link_NAG-ASN : bond 0.00208 ( 18) link_NAG-ASN : angle 1.61774 ( 54) link_BETA1-4 : bond 0.00311 ( 9) link_BETA1-4 : angle 1.81202 ( 27) hydrogen bonds : bond 0.03184 ( 608) hydrogen bonds : angle 4.29009 ( 1761) SS BOND : bond 0.00223 ( 15) SS BOND : angle 0.86334 ( 30) covalent geometry : bond 0.00228 (13404) covalent geometry : angle 0.45631 (18177) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 16147.75 seconds wall clock time: 283 minutes 25.11 seconds (17005.11 seconds total)