Starting phenix.real_space_refine on Mon Oct 13 04:20:56 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8rku_19283/10_2025/8rku_19283.cif Found real_map, /net/cci-nas-00/data/ceres_data/8rku_19283/10_2025/8rku_19283.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/8rku_19283/10_2025/8rku_19283.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8rku_19283/10_2025/8rku_19283.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8rku_19283/10_2025/8rku_19283.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8rku_19283/10_2025/8rku_19283.map" } resolution = 2.3 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- 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= 0.004 sd= 0.080 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians P 82 5.49 5 Mg 14 5.21 5 S 112 5.16 5 C 18818 2.51 5 N 5491 2.21 5 O 6209 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 2 residue(s): 0.04s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5842/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 30726 Number of models: 1 Model: "" Number of chains: 46 Chain: "2" Number of atoms: 431 Number of conformers: 1 Conformer: "" Number of residues, atoms: 21, 431 Classifications: {'DNA': 21} Link IDs: {'rna3p': 20} Chain: "3" Number of atoms: 385 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 385 Classifications: {'DNA': 19} Link IDs: {'rna3p': 18} Chain: "D" Number of atoms: 2066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2066 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "E" Number of atoms: 2066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2066 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "F" Number of atoms: 2066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2066 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "G" Number of atoms: 2066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2066 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "H" Number of atoms: 2066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2066 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "I" Number of atoms: 2066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2066 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "J" Number of atoms: 2066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2066 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "K" Number of atoms: 2066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2066 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "L" Number of atoms: 2066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2066 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "M" Number of atoms: 2066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2066 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "N" Number of atoms: 2066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2066 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "O" Number of atoms: 2066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2066 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "P" Number of atoms: 2066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2066 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "Q" Number of atoms: 2066 Number of conformers: 1 Conformer: "" Number of residues, atoms: 257, 2066 Classifications: {'peptide': 257} Link IDs: {'PTRANS': 9, 'TRANS': 247} Chain: "D" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "H" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "J" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "K" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "L" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "M" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "N" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "O" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "P" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "Q" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "2" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Classifications: {'water': 3} Link IDs: {None: 2} Chain: "3" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "D" Number of atoms: 13 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 13 Classifications: {'water': 13} Link IDs: {None: 12} Chain: "E" Number of atoms: 34 Number of conformers: 1 Conformer: "" Number of residues, atoms: 34, 34 Classifications: {'water': 34} Link IDs: {None: 33} Chain: "F" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 48, 48 Classifications: {'water': 48} Link IDs: {None: 47} Chain: "G" Number of atoms: 46 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 46 Classifications: {'water': 46} Link IDs: {None: 45} Chain: "H" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 44, 44 Classifications: {'water': 44} Link IDs: {None: 43} Chain: "I" Number of atoms: 45 Number of conformers: 1 Conformer: "" Number of residues, atoms: 45, 45 Classifications: {'water': 45} Link IDs: {None: 44} Chain: "J" Number of atoms: 55 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 55 Classifications: {'water': 55} Link IDs: {None: 54} Chain: "K" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 53, 53 Classifications: {'water': 53} Link IDs: {None: 52} Chain: "L" Number of atoms: 55 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 55 Classifications: {'water': 55} Link IDs: {None: 54} Chain: "M" Number of atoms: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 50, 50 Classifications: {'water': 50} Link IDs: {None: 49} Chain: "N" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 44, 44 Classifications: {'water': 44} Link IDs: {None: 43} Chain: "O" Number of atoms: 29 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 29 Classifications: {'water': 29} Link IDs: {None: 28} Chain: "P" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 14 Classifications: {'water': 14} Link IDs: {None: 13} Chain: "Q" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Time building chain proxies: 8.17, per 1000 atoms: 0.27 Number of scatterers: 30726 At special positions: 0 Unit cell: (130.312, 147.056, 157.976, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 112 16.00 P 82 15.00 Mg 14 11.99 O 6209 8.00 N 5491 7.00 C 18818 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.79 Conformation dependent library (CDL) restraints added in 1.3 seconds Enol-peptide restraints added in 953.7 nanoseconds 7140 Ramachandran restraints generated. 3570 Oldfield, 0 Emsley, 3570 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6748 Finding SS restraints... Secondary structure from input PDB file: 188 helices and 14 sheets defined 62.6% alpha, 6.9% beta 13 base pairs and 33 stacking pairs defined. Time for finding SS restraints: 3.87 Creating SS restraints... Processing helix chain 'D' and resid 19 through 29 removed outlier: 3.811A pdb=" N ALA D 23 " --> pdb=" O GLU D 19 " (cutoff:3.500A) Processing helix chain 'D' and resid 36 through 52 Processing helix chain 'D' and resid 65 through 76 Processing helix chain 'D' and resid 101 through 113 Processing helix chain 'D' and resid 121 through 137 Processing helix chain 'D' and resid 145 through 149 Processing helix chain 'D' and resid 150 through 151 No H-bonds generated for 'chain 'D' and resid 150 through 151' Processing helix chain 'D' and resid 152 through 165 removed outlier: 3.677A pdb=" N ASP D 156 " --> pdb=" O GLU D 152 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N LEU D 164 " --> pdb=" O ILE D 160 " (cutoff:3.500A) Processing helix chain 'D' and resid 173 through 181 removed outlier: 3.777A pdb=" N ASP D 177 " --> pdb=" O THR D 173 " (cutoff:3.500A) Processing helix chain 'D' and resid 183 through 190 Processing helix chain 'D' and resid 200 through 215 Processing helix chain 'D' and resid 226 through 238 removed outlier: 3.710A pdb=" N ILE D 232 " --> pdb=" O GLU D 228 " (cutoff:3.500A) Processing helix chain 'D' and resid 240 through 258 Processing helix chain 'D' and resid 264 through 273 Processing helix chain 'E' and resid 20 through 29 Processing helix chain 'E' and resid 36 through 53 Processing helix chain 'E' and resid 65 through 76 removed outlier: 3.572A pdb=" N ARG E 74 " --> pdb=" O CYS E 70 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N TYR E 75 " --> pdb=" O ASP E 71 " (cutoff:3.500A) Processing helix chain 'E' and resid 101 through 113 Processing helix chain 'E' and resid 121 through 136 Processing helix chain 'E' and resid 145 through 149 Processing helix chain 'E' and resid 153 through 164 Processing helix chain 'E' and resid 173 through 182 removed outlier: 3.860A pdb=" N ASP E 177 " --> pdb=" O THR E 173 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ARG E 182 " --> pdb=" O ALA E 178 " (cutoff:3.500A) Processing helix chain 'E' and resid 183 through 188 Processing helix chain 'E' and resid 200 through 215 Processing helix chain 'E' and resid 226 through 238 Processing helix chain 'E' and resid 240 through 258 Processing helix chain 'E' and resid 264 through 273 Processing helix chain 'F' and resid 20 through 30 removed outlier: 3.839A pdb=" N GLY F 30 " --> pdb=" O ALA F 26 " (cutoff:3.500A) Processing helix chain 'F' and resid 36 through 53 Processing helix chain 'F' and resid 65 through 75 removed outlier: 3.513A pdb=" N ARG F 74 " --> pdb=" O CYS F 70 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N TYR F 75 " --> pdb=" O ASP F 71 " (cutoff:3.500A) Processing helix chain 'F' and resid 101 through 113 Processing helix chain 'F' and resid 121 through 134 Processing helix chain 'F' and resid 146 through 149 Processing helix chain 'F' and resid 150 through 152 No H-bonds generated for 'chain 'F' and resid 150 through 152' Processing helix chain 'F' and resid 153 through 164 Processing helix chain 'F' and resid 173 through 182 removed outlier: 3.814A pdb=" N ASP F 177 " --> pdb=" O THR F 173 " (cutoff:3.500A) Processing helix chain 'F' and resid 183 through 188 Processing helix chain 'F' and resid 200 through 215 Processing helix chain 'F' and resid 226 through 238 Processing helix chain 'F' and resid 240 through 258 Processing helix chain 'F' and resid 264 through 273 Processing helix chain 'G' and resid 20 through 29 Processing helix chain 'G' and resid 36 through 53 Processing helix chain 'G' and resid 65 through 77 Processing helix chain 'G' and resid 101 through 113 Processing helix chain 'G' and resid 121 through 134 Processing helix chain 'G' and resid 146 through 149 Processing helix chain 'G' and resid 152 through 164 removed outlier: 4.172A pdb=" N ASP G 156 " --> pdb=" O GLU G 152 " (cutoff:3.500A) Processing helix chain 'G' and resid 173 through 181 removed outlier: 3.944A pdb=" N ASP G 177 " --> pdb=" O THR G 173 " (cutoff:3.500A) Processing helix chain 'G' and resid 183 through 188 Processing helix chain 'G' and resid 200 through 215 Processing helix chain 'G' and resid 226 through 238 removed outlier: 3.634A pdb=" N ILE G 232 " --> pdb=" O GLU G 228 " (cutoff:3.500A) Processing helix chain 'G' and resid 240 through 258 Processing helix chain 'G' and resid 264 through 273 Processing helix chain 'H' and resid 20 through 29 Processing helix chain 'H' and resid 36 through 53 Processing helix chain 'H' and resid 65 through 77 Processing helix chain 'H' and resid 101 through 113 Processing helix chain 'H' and resid 121 through 134 Processing helix chain 'H' and resid 146 through 149 Processing helix chain 'H' and resid 153 through 164 Processing helix chain 'H' and resid 173 through 182 removed outlier: 3.903A pdb=" N ASP H 177 " --> pdb=" O THR H 173 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ARG H 182 " --> pdb=" O ALA H 178 " (cutoff:3.500A) Processing helix chain 'H' and resid 183 through 188 Processing helix chain 'H' and resid 200 through 215 Processing helix chain 'H' and resid 226 through 238 Processing helix chain 'H' and resid 240 through 258 Processing helix chain 'H' and resid 264 through 273 Processing helix chain 'I' and resid 20 through 30 removed outlier: 3.785A pdb=" N GLY I 30 " --> pdb=" O ALA I 26 " (cutoff:3.500A) Processing helix chain 'I' and resid 36 through 53 Processing helix chain 'I' and resid 65 through 77 Processing helix chain 'I' and resid 101 through 113 Processing helix chain 'I' and resid 121 through 136 Processing helix chain 'I' and resid 146 through 149 Processing helix chain 'I' and resid 150 through 152 No H-bonds generated for 'chain 'I' and resid 150 through 152' Processing helix chain 'I' and resid 153 through 164 Processing helix chain 'I' and resid 173 through 181 removed outlier: 3.676A pdb=" N ASP I 177 " --> pdb=" O THR I 173 " (cutoff:3.500A) Processing helix chain 'I' and resid 183 through 188 Processing helix chain 'I' and resid 200 through 215 Processing helix chain 'I' and resid 226 through 238 Processing helix chain 'I' and resid 240 through 258 Processing helix chain 'I' and resid 264 through 273 Processing helix chain 'J' and resid 20 through 30 removed outlier: 3.847A pdb=" N GLY J 30 " --> pdb=" O ALA J 26 " (cutoff:3.500A) Processing helix chain 'J' and resid 36 through 53 Processing helix chain 'J' and resid 65 through 77 Processing helix chain 'J' and resid 101 through 113 Processing helix chain 'J' and resid 121 through 134 Processing helix chain 'J' and resid 145 through 149 Processing helix chain 'J' and resid 150 through 151 No H-bonds generated for 'chain 'J' and resid 150 through 151' Processing helix chain 'J' and resid 152 through 164 removed outlier: 4.300A pdb=" N ASP J 156 " --> pdb=" O GLU J 152 " (cutoff:3.500A) Processing helix chain 'J' and resid 173 through 182 removed outlier: 3.715A pdb=" N ASP J 177 " --> pdb=" O THR J 173 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LYS J 181 " --> pdb=" O ASP J 177 " (cutoff:3.500A) Processing helix chain 'J' and resid 183 through 190 removed outlier: 3.594A pdb=" N ARG J 189 " --> pdb=" O GLN J 185 " (cutoff:3.500A) Processing helix chain 'J' and resid 200 through 215 Processing helix chain 'J' and resid 226 through 238 Processing helix chain 'J' and resid 240 through 258 Processing helix chain 'J' and resid 264 through 273 Processing helix chain 'K' and resid 20 through 29 Processing helix chain 'K' and resid 36 through 53 Processing helix chain 'K' and resid 65 through 77 Processing helix chain 'K' and resid 101 through 113 Processing helix chain 'K' and resid 121 through 134 Processing helix chain 'K' and resid 146 through 149 Processing helix chain 'K' and resid 152 through 164 removed outlier: 4.089A pdb=" N ASP K 156 " --> pdb=" O GLU K 152 " (cutoff:3.500A) Processing helix chain 'K' and resid 173 through 182 removed outlier: 3.878A pdb=" N ASP K 177 " --> pdb=" O THR K 173 " (cutoff:3.500A) Processing helix chain 'K' and resid 183 through 188 Processing helix chain 'K' and resid 200 through 215 Processing helix chain 'K' and resid 226 through 238 Processing helix chain 'K' and resid 240 through 258 Processing helix chain 'K' and resid 264 through 273 Processing helix chain 'L' and resid 20 through 29 Processing helix chain 'L' and resid 36 through 53 Processing helix chain 'L' and resid 65 through 77 Processing helix chain 'L' and resid 101 through 113 Processing helix chain 'L' and resid 121 through 134 Processing helix chain 'L' and resid 145 through 149 Processing helix chain 'L' and resid 153 through 164 Processing helix chain 'L' and resid 173 through 181 removed outlier: 3.780A pdb=" N ASP L 177 " --> pdb=" O THR L 173 " (cutoff:3.500A) Processing helix chain 'L' and resid 183 through 190 removed outlier: 3.543A pdb=" N ARG L 189 " --> pdb=" O GLN L 185 " (cutoff:3.500A) Processing helix chain 'L' and resid 200 through 215 Processing helix chain 'L' and resid 226 through 238 removed outlier: 3.894A pdb=" N ILE L 232 " --> pdb=" O GLU L 228 " (cutoff:3.500A) Processing helix chain 'L' and resid 240 through 258 Processing helix chain 'L' and resid 264 through 273 Processing helix chain 'M' and resid 20 through 29 Processing helix chain 'M' and resid 36 through 53 Processing helix chain 'M' and resid 65 through 77 Processing helix chain 'M' and resid 101 through 113 Processing helix chain 'M' and resid 121 through 134 Processing helix chain 'M' and resid 146 through 149 Processing helix chain 'M' and resid 150 through 151 No H-bonds generated for 'chain 'M' and resid 150 through 151' Processing helix chain 'M' and resid 152 through 164 removed outlier: 4.265A pdb=" N ASP M 156 " --> pdb=" O GLU M 152 " (cutoff:3.500A) Processing helix chain 'M' and resid 173 through 181 removed outlier: 3.993A pdb=" N ASP M 177 " --> pdb=" O THR M 173 " (cutoff:3.500A) Processing helix chain 'M' and resid 183 through 190 Processing helix chain 'M' and resid 200 through 215 Processing helix chain 'M' and resid 226 through 238 removed outlier: 4.002A pdb=" N ILE M 232 " --> pdb=" O GLU M 228 " (cutoff:3.500A) Processing helix chain 'M' and resid 240 through 258 Processing helix chain 'M' and resid 264 through 274 removed outlier: 3.876A pdb=" N GLU M 274 " --> pdb=" O GLU M 270 " (cutoff:3.500A) Processing helix chain 'N' and resid 20 through 29 Processing helix chain 'N' and resid 36 through 53 Processing helix chain 'N' and resid 65 through 77 Processing helix chain 'N' and resid 101 through 113 Processing helix chain 'N' and resid 121 through 134 Processing helix chain 'N' and resid 146 through 149 Processing helix chain 'N' and resid 150 through 152 No H-bonds generated for 'chain 'N' and resid 150 through 152' Processing helix chain 'N' and resid 153 through 164 Processing helix chain 'N' and resid 173 through 181 removed outlier: 3.832A pdb=" N ASP N 177 " --> pdb=" O THR N 173 " (cutoff:3.500A) Processing helix chain 'N' and resid 183 through 190 Processing helix chain 'N' and resid 200 through 215 removed outlier: 3.853A pdb=" N GLU N 212 " --> pdb=" O VAL N 208 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N GLN N 213 " --> pdb=" O GLU N 209 " (cutoff:3.500A) Processing helix chain 'N' and resid 226 through 238 removed outlier: 4.087A pdb=" N ILE N 232 " --> pdb=" O GLU N 228 " (cutoff:3.500A) Processing helix chain 'N' and resid 240 through 258 Processing helix chain 'N' and resid 264 through 273 Processing helix chain 'O' and resid 20 through 30 Processing helix chain 'O' and resid 36 through 53 Processing helix chain 'O' and resid 65 through 77 Processing helix chain 'O' and resid 101 through 113 Processing helix chain 'O' and resid 121 through 134 Processing helix chain 'O' and resid 146 through 149 Processing helix chain 'O' and resid 152 through 164 removed outlier: 4.125A pdb=" N ASP O 156 " --> pdb=" O GLU O 152 " (cutoff:3.500A) Processing helix chain 'O' and resid 173 through 182 removed outlier: 3.839A pdb=" N ASP O 177 " --> pdb=" O THR O 173 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ARG O 182 " --> pdb=" O ALA O 178 " (cutoff:3.500A) Processing helix chain 'O' and resid 183 through 190 Processing helix chain 'O' and resid 201 through 215 Processing helix chain 'O' and resid 226 through 238 Processing helix chain 'O' and resid 240 through 258 removed outlier: 3.694A pdb=" N GLU O 246 " --> pdb=" O GLY O 242 " (cutoff:3.500A) Processing helix chain 'O' and resid 264 through 273 removed outlier: 3.992A pdb=" N GLU O 270 " --> pdb=" O ALA O 266 " (cutoff:3.500A) Processing helix chain 'P' and resid 20 through 29 Processing helix chain 'P' and resid 36 through 53 Processing helix chain 'P' and resid 65 through 77 Processing helix chain 'P' and resid 101 through 113 Processing helix chain 'P' and resid 121 through 134 Processing helix chain 'P' and resid 145 through 149 Processing helix chain 'P' and resid 153 through 164 Processing helix chain 'P' and resid 173 through 182 removed outlier: 3.833A pdb=" N ASP P 177 " --> pdb=" O THR P 173 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL P 179 " --> pdb=" O ARG P 175 " (cutoff:3.500A) Processing helix chain 'P' and resid 183 through 190 Processing helix chain 'P' and resid 200 through 214 Processing helix chain 'P' and resid 228 through 238 removed outlier: 3.955A pdb=" N ILE P 232 " --> pdb=" O GLU P 228 " (cutoff:3.500A) Processing helix chain 'P' and resid 240 through 259 removed outlier: 4.483A pdb=" N GLU P 246 " --> pdb=" O GLY P 242 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ARG P 249 " --> pdb=" O ASP P 245 " (cutoff:3.500A) Processing helix chain 'P' and resid 264 through 273 removed outlier: 3.645A pdb=" N GLU P 270 " --> pdb=" O ALA P 266 " (cutoff:3.500A) Processing helix chain 'Q' and resid 21 through 30 removed outlier: 4.026A pdb=" N ARG Q 27 " --> pdb=" O ALA Q 23 " (cutoff:3.500A) Processing helix chain 'Q' and resid 36 through 53 Processing helix chain 'Q' and resid 65 through 77 Processing helix chain 'Q' and resid 101 through 113 Processing helix chain 'Q' and resid 121 through 134 Processing helix chain 'Q' and resid 146 through 149 Processing helix chain 'Q' and resid 152 through 164 removed outlier: 3.889A pdb=" N ASP Q 156 " --> pdb=" O GLU Q 152 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU Q 164 " --> pdb=" O ILE Q 160 " (cutoff:3.500A) Processing helix chain 'Q' and resid 173 through 182 removed outlier: 3.873A pdb=" N ASP Q 177 " --> pdb=" O THR Q 173 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ARG Q 182 " --> pdb=" O ALA Q 178 " (cutoff:3.500A) Processing helix chain 'Q' and resid 183 through 190 Processing helix chain 'Q' and resid 200 through 215 removed outlier: 3.954A pdb=" N GLU Q 212 " --> pdb=" O VAL Q 208 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N GLN Q 213 " --> pdb=" O GLU Q 209 " (cutoff:3.500A) Processing helix chain 'Q' and resid 226 through 238 removed outlier: 3.648A pdb=" N ALA Q 236 " --> pdb=" O ILE Q 232 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N GLU Q 238 " --> pdb=" O THR Q 234 " (cutoff:3.500A) Processing helix chain 'Q' and resid 240 through 257 removed outlier: 4.305A pdb=" N GLU Q 246 " --> pdb=" O GLY Q 242 " (cutoff:3.500A) Processing helix chain 'Q' and resid 264 through 273 Processing sheet with id=AA1, first strand: chain 'D' and resid 91 through 94 removed outlier: 6.547A pdb=" N VAL D 92 " --> pdb=" O ILE D 142 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N LEU D 141 " --> pdb=" O VAL D 169 " (cutoff:3.500A) removed outlier: 7.480A pdb=" N VAL D 171 " --> pdb=" O LEU D 141 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ILE D 143 " --> pdb=" O VAL D 171 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N ARG D 57 " --> pdb=" O LEU D 194 " (cutoff:3.500A) removed outlier: 7.691A pdb=" N PHE D 196 " --> pdb=" O ARG D 57 " (cutoff:3.500A) removed outlier: 6.818A pdb=" N VAL D 59 " --> pdb=" O PHE D 196 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'E' and resid 91 through 94 removed outlier: 6.542A pdb=" N VAL E 92 " --> pdb=" O ILE E 142 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'F' and resid 91 through 94 removed outlier: 6.547A pdb=" N VAL F 92 " --> pdb=" O ILE F 142 " (cutoff:3.500A) removed outlier: 7.520A pdb=" N ASP F 144 " --> pdb=" O VAL F 92 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N ILE F 94 " --> pdb=" O ASP F 144 " (cutoff:3.500A) removed outlier: 6.597A pdb=" N ARG F 57 " --> pdb=" O LEU F 194 " (cutoff:3.500A) removed outlier: 7.570A pdb=" N PHE F 196 " --> pdb=" O ARG F 57 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N VAL F 59 " --> pdb=" O PHE F 196 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'G' and resid 91 through 94 removed outlier: 6.551A pdb=" N VAL G 92 " --> pdb=" O ILE G 142 " (cutoff:3.500A) removed outlier: 7.630A pdb=" N ASP G 144 " --> pdb=" O VAL G 92 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N ILE G 94 " --> pdb=" O ASP G 144 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ARG G 57 " --> pdb=" O LEU G 194 " (cutoff:3.500A) removed outlier: 7.675A pdb=" N PHE G 196 " --> pdb=" O ARG G 57 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N VAL G 59 " --> pdb=" O PHE G 196 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'H' and resid 91 through 94 removed outlier: 6.550A pdb=" N VAL H 92 " --> pdb=" O ILE H 142 " (cutoff:3.500A) removed outlier: 7.542A pdb=" N ASP H 144 " --> pdb=" O VAL H 92 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N ILE H 94 " --> pdb=" O ASP H 144 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'I' and resid 91 through 94 removed outlier: 6.500A pdb=" N VAL I 92 " --> pdb=" O ILE I 142 " (cutoff:3.500A) removed outlier: 7.428A pdb=" N ASP I 144 " --> pdb=" O VAL I 92 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N ILE I 94 " --> pdb=" O ASP I 144 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'J' and resid 91 through 94 removed outlier: 6.530A pdb=" N VAL J 92 " --> pdb=" O ILE J 142 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ARG J 57 " --> pdb=" O LEU J 194 " (cutoff:3.500A) removed outlier: 7.555A pdb=" N PHE J 196 " --> pdb=" O ARG J 57 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N VAL J 59 " --> pdb=" O PHE J 196 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'K' and resid 91 through 94 removed outlier: 6.504A pdb=" N VAL K 92 " --> pdb=" O ILE K 142 " (cutoff:3.500A) removed outlier: 7.434A pdb=" N ASP K 144 " --> pdb=" O VAL K 92 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N ILE K 94 " --> pdb=" O ASP K 144 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N ARG K 57 " --> pdb=" O LEU K 194 " (cutoff:3.500A) removed outlier: 7.775A pdb=" N PHE K 196 " --> pdb=" O ARG K 57 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N VAL K 59 " --> pdb=" O PHE K 196 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'L' and resid 91 through 94 removed outlier: 6.614A pdb=" N VAL L 92 " --> pdb=" O ILE L 142 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N LEU L 141 " --> pdb=" O VAL L 169 " (cutoff:3.500A) removed outlier: 7.472A pdb=" N VAL L 171 " --> pdb=" O LEU L 141 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N ILE L 143 " --> pdb=" O VAL L 171 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'M' and resid 91 through 94 removed outlier: 6.521A pdb=" N VAL M 92 " --> pdb=" O ILE M 142 " (cutoff:3.500A) removed outlier: 7.455A pdb=" N ASP M 144 " --> pdb=" O VAL M 92 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N ILE M 94 " --> pdb=" O ASP M 144 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N LEU M 141 " --> pdb=" O VAL M 169 " (cutoff:3.500A) removed outlier: 7.443A pdb=" N VAL M 171 " --> pdb=" O LEU M 141 " (cutoff:3.500A) removed outlier: 6.518A pdb=" N ILE M 143 " --> pdb=" O VAL M 171 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'N' and resid 91 through 94 removed outlier: 6.547A pdb=" N VAL N 92 " --> pdb=" O ILE N 142 " (cutoff:3.500A) removed outlier: 7.485A pdb=" N ASP N 144 " --> pdb=" O VAL N 92 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N ILE N 94 " --> pdb=" O ASP N 144 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N LEU N 141 " --> pdb=" O VAL N 169 " (cutoff:3.500A) removed outlier: 7.563A pdb=" N VAL N 171 " --> pdb=" O LEU N 141 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N ILE N 143 " --> pdb=" O VAL N 171 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'O' and resid 91 through 94 removed outlier: 6.512A pdb=" N VAL O 92 " --> pdb=" O ILE O 142 " (cutoff:3.500A) removed outlier: 7.479A pdb=" N ASP O 144 " --> pdb=" O VAL O 92 " (cutoff:3.500A) removed outlier: 6.700A pdb=" N ILE O 94 " --> pdb=" O ASP O 144 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'P' and resid 91 through 94 removed outlier: 6.549A pdb=" N VAL P 92 " --> pdb=" O ILE P 142 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N ARG P 57 " --> pdb=" O LEU P 194 " (cutoff:3.500A) removed outlier: 7.864A pdb=" N PHE P 196 " --> pdb=" O ARG P 57 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N VAL P 59 " --> pdb=" O PHE P 196 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'Q' and resid 91 through 94 1590 hydrogen bonds defined for protein. 4671 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 29 hydrogen bonds 58 hydrogen bond angles 0 basepair planarities 13 basepair parallelities 33 stacking parallelities Total time for adding SS restraints: 6.19 Time building geometry restraints manager: 3.70 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 8846 1.33 - 1.45: 4052 1.45 - 1.57: 17538 1.57 - 1.69: 129 1.69 - 1.81: 168 Bond restraints: 30733 Sorted by residual: bond pdb=" N ASP L 144 " pdb=" CA ASP L 144 " ideal model delta sigma weight residual 1.454 1.486 -0.032 1.31e-02 5.83e+03 6.05e+00 bond pdb=" N ASP I 144 " pdb=" CA ASP I 144 " ideal model delta sigma weight residual 1.455 1.485 -0.030 1.30e-02 5.92e+03 5.26e+00 bond pdb=" N ASP H 144 " pdb=" CA ASP H 144 " ideal model delta sigma weight residual 1.455 1.484 -0.029 1.30e-02 5.92e+03 4.92e+00 bond pdb=" N ASP J 144 " pdb=" CA ASP J 144 " ideal model delta sigma weight residual 1.454 1.483 -0.029 1.31e-02 5.83e+03 4.86e+00 bond pdb=" CA ALA L 146 " pdb=" CB ALA L 146 " ideal model delta sigma weight residual 1.529 1.495 0.033 1.64e-02 3.72e+03 4.11e+00 ... (remaining 30728 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.69: 39371 1.69 - 3.37: 1995 3.37 - 5.06: 174 5.06 - 6.75: 25 6.75 - 8.43: 4 Bond angle restraints: 41569 Sorted by residual: angle pdb=" C2' DT 2 35 " pdb=" C1' DT 2 35 " pdb=" N1 DT 2 35 " ideal model delta sigma weight residual 113.50 119.79 -6.29 1.50e+00 4.44e-01 1.76e+01 angle pdb=" O3' DT 2 35 " pdb=" C3' DT 2 35 " pdb=" C2' DT 2 35 " ideal model delta sigma weight residual 111.50 117.16 -5.66 1.50e+00 4.44e-01 1.42e+01 angle pdb=" C GLU I 145 " pdb=" CA GLU I 145 " pdb=" CB GLU I 145 " ideal model delta sigma weight residual 111.73 117.08 -5.35 1.42e+00 4.96e-01 1.42e+01 angle pdb=" C4' DA 3 98 " pdb=" C3' DA 3 98 " pdb=" O3' DA 3 98 " ideal model delta sigma weight residual 110.00 115.50 -5.50 1.50e+00 4.44e-01 1.35e+01 angle pdb=" O3' DA 2 38 " pdb=" C3' DA 2 38 " pdb=" C2' DA 2 38 " ideal model delta sigma weight residual 111.50 106.03 5.47 1.50e+00 4.44e-01 1.33e+01 ... (remaining 41564 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.41: 18445 35.41 - 70.81: 756 70.81 - 106.22: 57 106.22 - 141.63: 0 141.63 - 177.04: 2 Dihedral angle restraints: 19260 sinusoidal: 8830 harmonic: 10430 Sorted by residual: dihedral pdb=" CA GLY M 135 " pdb=" C GLY M 135 " pdb=" N CYS M 136 " pdb=" CA CYS M 136 " ideal model delta harmonic sigma weight residual 180.00 153.23 26.77 0 5.00e+00 4.00e-02 2.87e+01 dihedral pdb=" CA THR F 118 " pdb=" C THR F 118 " pdb=" N LYS F 119 " pdb=" CA LYS F 119 " ideal model delta harmonic sigma weight residual 180.00 153.41 26.59 0 5.00e+00 4.00e-02 2.83e+01 dihedral pdb=" CA TYR N 112 " pdb=" C TYR N 112 " pdb=" N LEU N 113 " pdb=" CA LEU N 113 " ideal model delta harmonic sigma weight residual 180.00 153.60 26.40 0 5.00e+00 4.00e-02 2.79e+01 ... (remaining 19257 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.074: 3871 0.074 - 0.147: 761 0.147 - 0.221: 33 0.221 - 0.295: 1 0.295 - 0.368: 2 Chirality restraints: 4668 Sorted by residual: chirality pdb=" C1' DT 2 35 " pdb=" O4' DT 2 35 " pdb=" C2' DT 2 35 " pdb=" N1 DT 2 35 " both_signs ideal model delta sigma weight residual False 2.47 2.10 0.37 2.00e-01 2.50e+01 3.39e+00 chirality pdb=" C3' DA 3 98 " pdb=" C4' DA 3 98 " pdb=" O3' DA 3 98 " pdb=" C2' DA 3 98 " both_signs ideal model delta sigma weight residual False -2.66 -2.32 -0.34 2.00e-01 2.50e+01 2.82e+00 chirality pdb=" C3' ATP M 300 " pdb=" C2' ATP M 300 " pdb=" C4' ATP M 300 " pdb=" O3' ATP M 300 " both_signs ideal model delta sigma weight residual False -2.63 -2.39 -0.25 2.00e-01 2.50e+01 1.55e+00 ... (remaining 4665 not shown) Planarity restraints: 5066 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' ATP P 300 " -0.036 2.00e-02 2.50e+03 2.82e-02 2.18e+01 pdb=" C2 ATP P 300 " -0.003 2.00e-02 2.50e+03 pdb=" C4 ATP P 300 " -0.012 2.00e-02 2.50e+03 pdb=" C5 ATP P 300 " 0.001 2.00e-02 2.50e+03 pdb=" C6 ATP P 300 " -0.002 2.00e-02 2.50e+03 pdb=" C8 ATP P 300 " -0.028 2.00e-02 2.50e+03 pdb=" N1 ATP P 300 " -0.002 2.00e-02 2.50e+03 pdb=" N3 ATP P 300 " 0.003 2.00e-02 2.50e+03 pdb=" N6 ATP P 300 " -0.002 2.00e-02 2.50e+03 pdb=" N7 ATP P 300 " 0.002 2.00e-02 2.50e+03 pdb=" N9 ATP P 300 " 0.080 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DT 2 35 " 0.044 2.00e-02 2.50e+03 2.12e-02 1.12e+01 pdb=" N1 DT 2 35 " -0.046 2.00e-02 2.50e+03 pdb=" C2 DT 2 35 " -0.007 2.00e-02 2.50e+03 pdb=" O2 DT 2 35 " -0.004 2.00e-02 2.50e+03 pdb=" N3 DT 2 35 " 0.004 2.00e-02 2.50e+03 pdb=" C4 DT 2 35 " 0.007 2.00e-02 2.50e+03 pdb=" O4 DT 2 35 " 0.014 2.00e-02 2.50e+03 pdb=" C5 DT 2 35 " 0.000 2.00e-02 2.50e+03 pdb=" C7 DT 2 35 " 0.000 2.00e-02 2.50e+03 pdb=" C6 DT 2 35 " -0.012 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' ATP O 300 " -0.025 2.00e-02 2.50e+03 1.94e-02 1.03e+01 pdb=" C2 ATP O 300 " 0.001 2.00e-02 2.50e+03 pdb=" C4 ATP O 300 " -0.014 2.00e-02 2.50e+03 pdb=" C5 ATP O 300 " -0.001 2.00e-02 2.50e+03 pdb=" C6 ATP O 300 " -0.003 2.00e-02 2.50e+03 pdb=" C8 ATP O 300 " -0.015 2.00e-02 2.50e+03 pdb=" N1 ATP O 300 " -0.001 2.00e-02 2.50e+03 pdb=" N3 ATP O 300 " 0.002 2.00e-02 2.50e+03 pdb=" N6 ATP O 300 " -0.001 2.00e-02 2.50e+03 pdb=" N7 ATP O 300 " 0.001 2.00e-02 2.50e+03 pdb=" N9 ATP O 300 " 0.055 2.00e-02 2.50e+03 ... (remaining 5063 not shown) Histogram of nonbonded interaction distances: 1.74 - 2.37: 128 2.37 - 3.00: 16362 3.00 - 3.64: 47813 3.64 - 4.27: 77297 4.27 - 4.90: 124031 Nonbonded interactions: 265631 Sorted by model distance: nonbonded pdb=" O2B ATP O 300 " pdb="MG MG O 301 " model vdw 1.738 2.170 nonbonded pdb="MG MG D 301 " pdb=" O2B ATP D 302 " model vdw 1.991 2.170 nonbonded pdb=" OG1 THR E 67 " pdb="MG MG E 301 " model vdw 1.998 2.170 nonbonded pdb=" OG1 THR D 67 " pdb="MG MG D 301 " model vdw 1.999 2.170 nonbonded pdb=" OG1 THR F 67 " pdb="MG MG F 301 " model vdw 2.011 2.170 ... (remaining 265626 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'D' and resid 19 through 275) selection = (chain 'E' and resid 19 through 275) selection = (chain 'F' and resid 19 through 275) selection = (chain 'G' and resid 19 through 275) selection = (chain 'H' and resid 19 through 275) selection = (chain 'I' and resid 19 through 275) selection = (chain 'J' and resid 19 through 275) selection = (chain 'K' and resid 19 through 275) selection = (chain 'L' and resid 19 through 275) selection = (chain 'M' and resid 19 through 275) selection = (chain 'N' and resid 19 through 275) selection = (chain 'O' and resid 19 through 275) selection = (chain 'P' and resid 19 through 275) selection = (chain 'Q' and resid 19 through 275) } 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: 2.220 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.020 Construct map_model_manager: 0.040 Extract box with map and model: 0.750 Check model and map are aligned: 0.100 Set scattering table: 0.090 Process input model: 32.840 Find NCS groups from input model: 0.820 Set up NCS constraints: 0.080 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:7.070 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 44.040 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7979 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 : 0.006 0.062 30733 Z= 0.243 Angle : 0.812 8.432 41569 Z= 0.486 Chirality : 0.055 0.368 4668 Planarity : 0.012 0.111 5066 Dihedral : 17.117 177.037 12512 Min Nonbonded Distance : 1.738 Molprobity Statistics. All-atom Clashscore : 2.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.37 % Favored : 98.63 % Rotamer: Outliers : 0.38 % Allowed : 5.01 % Favored : 94.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.04 (0.12), residues: 3570 helix: -0.90 (0.10), residues: 2142 sheet: 0.49 (0.31), residues: 210 loop : -0.12 (0.16), residues: 1218 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.029 0.004 ARG M 158 TYR 0.028 0.005 TYR P 240 PHE 0.019 0.002 PHE J 190 TRP 0.037 0.004 TRP M 45 HIS 0.011 0.002 HIS I 77 Details of bonding type rmsd covalent geometry : bond 0.00571 (30733) covalent geometry : angle 0.81168 (41569) hydrogen bonds : bond 0.18215 ( 1619) hydrogen bonds : angle 7.22393 ( 4729) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7140 Ramachandran restraints generated. 3570 Oldfield, 0 Emsley, 3570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7140 Ramachandran restraints generated. 3570 Oldfield, 0 Emsley, 3570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 578 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 566 time to evaluate : 1.215 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 184 GLU cc_start: 0.6516 (tp30) cc_final: 0.5933 (tt0) REVERT: D 189 ARG cc_start: 0.7051 (ptp-110) cc_final: 0.6708 (ptp90) REVERT: D 214 MET cc_start: 0.7847 (mtm) cc_final: 0.7599 (mtm) REVERT: D 229 MET cc_start: 0.7004 (mmt) cc_final: 0.6589 (mmt) REVERT: E 127 ASP cc_start: 0.6740 (m-30) cc_final: 0.6489 (m-30) REVERT: E 140 MET cc_start: 0.9210 (ttm) cc_final: 0.8805 (ttm) REVERT: E 225 LYS cc_start: 0.7027 (tptp) cc_final: 0.6798 (ttpp) REVERT: E 227 LYS cc_start: 0.7292 (ttpp) cc_final: 0.7014 (ttmm) REVERT: E 231 ARG cc_start: 0.7772 (ttp80) cc_final: 0.7035 (tpp-160) REVERT: F 128 ARG cc_start: 0.8308 (mmm160) cc_final: 0.8087 (tpt170) REVERT: F 131 GLU cc_start: 0.7760 (mm-30) cc_final: 0.7476 (mm-30) REVERT: F 202 GLU cc_start: 0.7774 (mm-30) cc_final: 0.7490 (mm-30) REVERT: F 205 LYS cc_start: 0.8291 (tttm) cc_final: 0.8083 (tttm) REVERT: F 209 GLU cc_start: 0.7945 (tt0) cc_final: 0.7738 (tp30) REVERT: F 210 MET cc_start: 0.8151 (mtp) cc_final: 0.7717 (mtp) REVERT: G 152 GLU cc_start: 0.8700 (pt0) cc_final: 0.8494 (pm20) REVERT: G 223 ASN cc_start: 0.6982 (m-40) cc_final: 0.6425 (m-40) REVERT: G 269 GLN cc_start: 0.7257 (mm110) cc_final: 0.6764 (mt0) REVERT: G 270 GLU cc_start: 0.7677 (tt0) cc_final: 0.7463 (tt0) REVERT: H 202 GLU cc_start: 0.7244 (tp30) cc_final: 0.7040 (tp30) REVERT: H 209 GLU cc_start: 0.6827 (tt0) cc_final: 0.6619 (tm-30) REVERT: H 261 LYS cc_start: 0.7656 (mptt) cc_final: 0.7020 (mmtm) REVERT: I 37 GLN cc_start: 0.8010 (tp-100) cc_final: 0.7728 (tp40) REVERT: I 99 LYS cc_start: 0.8649 (mttm) cc_final: 0.8408 (mttm) REVERT: I 107 LYS cc_start: 0.8746 (mtpm) cc_final: 0.8458 (mtpt) REVERT: I 231 ARG cc_start: 0.7562 (ttp-170) cc_final: 0.7175 (ttp80) REVERT: J 196 PHE cc_start: 0.8798 (OUTLIER) cc_final: 0.7442 (m-80) REVERT: J 206 ASN cc_start: 0.8199 (m110) cc_final: 0.7534 (m110) REVERT: J 227 LYS cc_start: 0.7121 (tmmt) cc_final: 0.6857 (tmmt) REVERT: J 228 GLU cc_start: 0.7204 (mp0) cc_final: 0.6962 (mp0) REVERT: J 231 ARG cc_start: 0.7330 (tpm170) cc_final: 0.7082 (tpp-160) REVERT: J 269 GLN cc_start: 0.7305 (mt0) cc_final: 0.7071 (mt0) REVERT: K 22 GLN cc_start: 0.7348 (mp10) cc_final: 0.7068 (mp10) REVERT: K 175 ARG cc_start: 0.8337 (ttm170) cc_final: 0.7897 (ttp80) REVERT: K 231 ARG cc_start: 0.7212 (tmm160) cc_final: 0.6793 (tmm160) REVERT: L 37 GLN cc_start: 0.8084 (tp-100) cc_final: 0.7843 (tp40) REVERT: L 103 LYS cc_start: 0.8837 (OUTLIER) cc_final: 0.8397 (ttpp) REVERT: L 175 ARG cc_start: 0.7998 (ttp80) cc_final: 0.7649 (ttm170) REVERT: L 188 GLU cc_start: 0.8063 (mm-30) cc_final: 0.7417 (tp30) REVERT: M 37 GLN cc_start: 0.7427 (tp40) cc_final: 0.6978 (tp40) REVERT: M 82 GLU cc_start: 0.7102 (OUTLIER) cc_final: 0.6363 (tt0) REVERT: M 184 GLU cc_start: 0.7824 (tt0) cc_final: 0.7086 (pt0) REVERT: M 194 LEU cc_start: 0.8949 (tp) cc_final: 0.8722 (tt) REVERT: M 205 LYS cc_start: 0.7328 (mtpp) cc_final: 0.6745 (mttt) REVERT: N 40 LYS cc_start: 0.8033 (ttpp) cc_final: 0.7825 (tptt) REVERT: N 116 ARG cc_start: 0.8322 (mmp-170) cc_final: 0.8122 (mmp-170) REVERT: N 131 GLU cc_start: 0.8275 (tt0) cc_final: 0.7882 (tm-30) REVERT: N 246 GLU cc_start: 0.6516 (mt-10) cc_final: 0.6086 (tp30) REVERT: O 37 GLN cc_start: 0.7513 (mm-40) cc_final: 0.7111 (tm130) REVERT: O 78 LYS cc_start: 0.6763 (pttt) cc_final: 0.6346 (mttm) REVERT: O 238 GLU cc_start: 0.7247 (OUTLIER) cc_final: 0.6905 (tm-30) REVERT: O 265 LYS cc_start: 0.5749 (ttmt) cc_final: 0.5507 (tmtt) REVERT: O 269 GLN cc_start: 0.6806 (tp40) cc_final: 0.6483 (tp-100) REVERT: O 274 GLU cc_start: 0.7637 (tt0) cc_final: 0.7339 (tt0) REVERT: P 47 ASP cc_start: 0.7470 (m-30) cc_final: 0.7196 (m-30) REVERT: Q 143 ILE cc_start: 0.7323 (mt) cc_final: 0.6865 (mt) REVERT: Q 229 MET cc_start: 0.2661 (mpt) cc_final: 0.1529 (tpp) outliers start: 12 outliers final: 2 residues processed: 574 average time/residue: 1.0550 time to fit residues: 677.6076 Evaluate side-chains 427 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 421 time to evaluate : 0.980 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 123 SER Chi-restraints excluded: chain J residue 196 PHE Chi-restraints excluded: chain L residue 103 LYS Chi-restraints excluded: chain L residue 255 SER Chi-restraints excluded: chain M residue 82 GLU Chi-restraints excluded: chain O residue 238 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 353 random chunks: chunk 197 optimal weight: 6.9990 chunk 215 optimal weight: 5.9990 chunk 20 optimal weight: 7.9990 chunk 132 optimal weight: 6.9990 chunk 261 optimal weight: 4.9990 chunk 248 optimal weight: 5.9990 chunk 207 optimal weight: 3.9990 chunk 155 optimal weight: 9.9990 chunk 244 optimal weight: 3.9990 chunk 183 optimal weight: 5.9990 chunk 298 optimal weight: 20.0000 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 206 ASN D 269 GLN F 213 GLN ** F 269 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 22 GLN G 38 GLN G 206 ASN H 38 GLN H 213 GLN J 38 GLN K 206 ASN N 81 GLN N 213 GLN P 77 HIS Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4304 r_free = 0.4304 target = 0.196123 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3886 r_free = 0.3886 target = 0.152254 restraints weight = 29780.252| |-----------------------------------------------------------------------------| r_work (start): 0.3805 rms_B_bonded: 1.48 r_work: 0.3672 rms_B_bonded: 2.26 restraints_weight: 0.5000 r_work: 0.3569 rms_B_bonded: 3.59 restraints_weight: 0.2500 r_work (final): 0.3569 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8217 moved from start: 0.1412 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.054 30733 Z= 0.212 Angle : 0.656 8.415 41569 Z= 0.356 Chirality : 0.047 0.172 4668 Planarity : 0.006 0.048 5066 Dihedral : 16.117 178.828 4966 Min Nonbonded Distance : 1.770 Molprobity Statistics. All-atom Clashscore : 4.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.04 % Favored : 98.96 % Rotamer: Outliers : 1.85 % Allowed : 9.18 % Favored : 88.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.70 (0.13), residues: 3570 helix: 0.65 (0.11), residues: 2198 sheet: 0.15 (0.29), residues: 210 loop : 0.47 (0.17), residues: 1162 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG K 243 TYR 0.019 0.002 TYR O 75 PHE 0.014 0.002 PHE J 190 TRP 0.025 0.003 TRP M 45 HIS 0.010 0.002 HIS I 77 Details of bonding type rmsd covalent geometry : bond 0.00486 (30733) covalent geometry : angle 0.65571 (41569) hydrogen bonds : bond 0.05563 ( 1619) hydrogen bonds : angle 5.05209 ( 4729) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7140 Ramachandran restraints generated. 3570 Oldfield, 0 Emsley, 3570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7140 Ramachandran restraints generated. 3570 Oldfield, 0 Emsley, 3570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 495 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 437 time to evaluate : 1.184 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: D 184 GLU cc_start: 0.6502 (tp30) cc_final: 0.5664 (tt0) REVERT: D 189 ARG cc_start: 0.6884 (ptp-110) cc_final: 0.6460 (ptp90) REVERT: D 214 MET cc_start: 0.7515 (mtm) cc_final: 0.7294 (mtm) REVERT: E 38 GLN cc_start: 0.8489 (OUTLIER) cc_final: 0.8175 (tp-100) REVERT: E 140 MET cc_start: 0.9154 (ttm) cc_final: 0.8835 (ttm) REVERT: E 225 LYS cc_start: 0.6606 (tptp) cc_final: 0.6379 (ttpp) REVERT: E 227 LYS cc_start: 0.6858 (ttpp) cc_final: 0.6559 (ttmm) REVERT: F 202 GLU cc_start: 0.7738 (mm-30) cc_final: 0.7467 (mm-30) REVERT: F 210 MET cc_start: 0.8169 (mtp) cc_final: 0.7921 (mtp) REVERT: G 217 LYS cc_start: 0.7541 (OUTLIER) cc_final: 0.7218 (mtmp) REVERT: G 223 ASN cc_start: 0.7155 (m-40) cc_final: 0.6601 (m-40) REVERT: G 269 GLN cc_start: 0.7457 (mm110) cc_final: 0.6927 (mt0) REVERT: G 270 GLU cc_start: 0.7819 (tt0) cc_final: 0.7597 (tt0) REVERT: H 202 GLU cc_start: 0.7460 (tp30) cc_final: 0.7218 (tp30) REVERT: H 261 LYS cc_start: 0.7850 (mptt) cc_final: 0.7360 (mmtm) REVERT: I 33 ILE cc_start: 0.8810 (OUTLIER) cc_final: 0.8607 (mm) REVERT: I 99 LYS cc_start: 0.8667 (mttm) cc_final: 0.8451 (mttm) REVERT: J 76 ARG cc_start: 0.7165 (ttp-170) cc_final: 0.6598 (ptm-80) REVERT: J 196 PHE cc_start: 0.8753 (OUTLIER) cc_final: 0.7463 (m-80) REVERT: J 206 ASN cc_start: 0.8178 (m110) cc_final: 0.7680 (m110) REVERT: J 269 GLN cc_start: 0.7268 (mt0) cc_final: 0.7066 (mt0) REVERT: K 22 GLN cc_start: 0.7383 (mp10) cc_final: 0.7031 (mm-40) REVERT: K 54 LYS cc_start: 0.8490 (tptm) cc_final: 0.8234 (tppt) REVERT: K 149 LEU cc_start: 0.8705 (OUTLIER) cc_final: 0.8225 (mp) REVERT: K 225 LYS cc_start: 0.7091 (ttpm) cc_final: 0.6465 (tttm) REVERT: K 231 ARG cc_start: 0.7322 (tmm160) cc_final: 0.6947 (tmm160) REVERT: L 37 GLN cc_start: 0.8025 (tp-100) cc_final: 0.7779 (tp40) REVERT: L 175 ARG cc_start: 0.7930 (ttp80) cc_final: 0.7544 (ttm170) REVERT: L 246 GLU cc_start: 0.7295 (mt-10) cc_final: 0.7068 (mp0) REVERT: M 37 GLN cc_start: 0.7372 (tp40) cc_final: 0.6910 (tp40) REVERT: M 184 GLU cc_start: 0.7691 (tt0) cc_final: 0.7328 (pt0) REVERT: M 205 LYS cc_start: 0.7419 (mtpp) cc_final: 0.7196 (mtpp) REVERT: N 40 LYS cc_start: 0.8027 (ttpp) cc_final: 0.7824 (tptt) REVERT: N 74 ARG cc_start: 0.8229 (OUTLIER) cc_final: 0.7985 (ttt-90) REVERT: N 116 ARG cc_start: 0.8305 (mmp-170) cc_final: 0.8033 (mmp-170) REVERT: N 131 GLU cc_start: 0.8229 (tt0) cc_final: 0.7862 (tm-30) REVERT: N 181 LYS cc_start: 0.8015 (OUTLIER) cc_final: 0.7693 (mtmt) REVERT: N 182 ARG cc_start: 0.7600 (OUTLIER) cc_final: 0.7309 (mtp180) REVERT: N 229 MET cc_start: 0.3617 (OUTLIER) cc_final: 0.2843 (mmt) REVERT: O 37 GLN cc_start: 0.7449 (mm-40) cc_final: 0.7124 (tm130) REVERT: O 38 GLN cc_start: 0.7537 (tp40) cc_final: 0.7234 (tt0) REVERT: O 78 LYS cc_start: 0.6696 (pttt) cc_final: 0.6247 (mttm) REVERT: O 116 ARG cc_start: 0.8236 (mmm160) cc_final: 0.8028 (mmm160) REVERT: O 191 ARG cc_start: 0.8157 (mtt-85) cc_final: 0.7908 (mtp85) REVERT: O 269 GLN cc_start: 0.6586 (tp40) cc_final: 0.6354 (tp40) REVERT: O 274 GLU cc_start: 0.7478 (tt0) cc_final: 0.7082 (tt0) REVERT: P 182 ARG cc_start: 0.6762 (OUTLIER) cc_final: 0.5892 (mtp180) REVERT: Q 40 LYS cc_start: 0.6107 (ttpp) cc_final: 0.5810 (tttt) REVERT: Q 44 ASP cc_start: 0.5783 (OUTLIER) cc_final: 0.5581 (m-30) REVERT: Q 94 ILE cc_start: 0.7210 (pt) cc_final: 0.7000 (pt) REVERT: Q 143 ILE cc_start: 0.6605 (mt) cc_final: 0.6305 (mt) REVERT: Q 229 MET cc_start: 0.2598 (mpt) cc_final: 0.1504 (tpp) outliers start: 58 outliers final: 15 residues processed: 470 average time/residue: 1.0251 time to fit residues: 539.7471 Evaluate side-chains 409 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 383 time to evaluate : 1.230 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 38 GLN Chi-restraints excluded: chain E residue 153 THR Chi-restraints excluded: chain E residue 196 PHE Chi-restraints excluded: chain E residue 200 SER Chi-restraints excluded: chain G residue 123 SER Chi-restraints excluded: chain G residue 196 PHE Chi-restraints excluded: chain G residue 217 LYS Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 78 LYS Chi-restraints excluded: chain I residue 267 VAL Chi-restraints excluded: chain J residue 196 PHE Chi-restraints excluded: chain K residue 149 LEU Chi-restraints excluded: chain K residue 227 LYS Chi-restraints excluded: chain K residue 260 LEU Chi-restraints excluded: chain K residue 273 LYS Chi-restraints excluded: chain M residue 208 VAL Chi-restraints excluded: chain N residue 74 ARG Chi-restraints excluded: chain N residue 181 LYS Chi-restraints excluded: chain N residue 182 ARG Chi-restraints excluded: chain N residue 229 MET Chi-restraints excluded: chain P residue 153 THR Chi-restraints excluded: chain P residue 182 ARG Chi-restraints excluded: chain P residue 188 GLU Chi-restraints excluded: chain P residue 209 GLU Chi-restraints excluded: chain Q residue 44 ASP Chi-restraints excluded: chain Q residue 68 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 353 random chunks: chunk 162 optimal weight: 8.9990 chunk 230 optimal weight: 0.9990 chunk 304 optimal weight: 20.0000 chunk 72 optimal weight: 1.9990 chunk 115 optimal weight: 1.9990 chunk 178 optimal weight: 6.9990 chunk 190 optimal weight: 3.9990 chunk 263 optimal weight: 1.9990 chunk 325 optimal weight: 6.9990 chunk 150 optimal weight: 0.7980 chunk 239 optimal weight: 6.9990 overall best weight: 1.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 97 HIS F 213 GLN G 22 GLN G 38 GLN G 206 ASN J 38 GLN K 206 ASN N 81 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4345 r_free = 0.4345 target = 0.200013 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3944 r_free = 0.3944 target = 0.157460 restraints weight = 29724.030| |-----------------------------------------------------------------------------| r_work (start): 0.3909 rms_B_bonded: 1.44 r_work: 0.3769 rms_B_bonded: 2.36 restraints_weight: 0.5000 r_work: 0.3668 rms_B_bonded: 3.78 restraints_weight: 0.2500 r_work (final): 0.3668 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8192 moved from start: 0.1821 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.051 30733 Z= 0.117 Angle : 0.506 7.747 41569 Z= 0.277 Chirality : 0.041 0.143 4668 Planarity : 0.004 0.047 5066 Dihedral : 15.703 177.095 4955 Min Nonbonded Distance : 1.929 Molprobity Statistics. All-atom Clashscore : 4.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.43 % Favored : 98.57 % Rotamer: Outliers : 1.59 % Allowed : 10.71 % Favored : 87.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.48 (0.14), residues: 3570 helix: 1.32 (0.11), residues: 2198 sheet: 0.25 (0.30), residues: 210 loop : 0.70 (0.17), residues: 1162 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG N 175 TYR 0.015 0.001 TYR E 115 PHE 0.011 0.001 PHE M 204 TRP 0.018 0.002 TRP G 45 HIS 0.005 0.001 HIS I 77 Details of bonding type rmsd covalent geometry : bond 0.00244 (30733) covalent geometry : angle 0.50591 (41569) hydrogen bonds : bond 0.04297 ( 1619) hydrogen bonds : angle 4.76527 ( 4729) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7140 Ramachandran restraints generated. 3570 Oldfield, 0 Emsley, 3570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7140 Ramachandran restraints generated. 3570 Oldfield, 0 Emsley, 3570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 484 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 434 time to evaluate : 0.864 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: D 40 LYS cc_start: 0.8101 (tptt) cc_final: 0.7619 (ttmt) REVERT: D 184 GLU cc_start: 0.6625 (tp30) cc_final: 0.5749 (tt0) REVERT: D 189 ARG cc_start: 0.6826 (ptp-110) cc_final: 0.6412 (ptp90) REVERT: D 214 MET cc_start: 0.7529 (mtm) cc_final: 0.7282 (mtm) REVERT: E 140 MET cc_start: 0.9108 (ttm) cc_final: 0.8895 (ttm) REVERT: E 225 LYS cc_start: 0.6254 (tptp) cc_final: 0.5921 (tmmt) REVERT: E 227 LYS cc_start: 0.6989 (ttpp) cc_final: 0.6659 (ttmm) REVERT: E 229 MET cc_start: 0.7636 (mmm) cc_final: 0.7241 (mmm) REVERT: F 202 GLU cc_start: 0.7793 (mm-30) cc_final: 0.7506 (tp30) REVERT: F 209 GLU cc_start: 0.8003 (tp30) cc_final: 0.7757 (tm-30) REVERT: G 181 LYS cc_start: 0.8371 (mtmt) cc_final: 0.8111 (mttm) REVERT: G 223 ASN cc_start: 0.7142 (m-40) cc_final: 0.6630 (m110) REVERT: H 202 GLU cc_start: 0.7453 (tp30) cc_final: 0.7232 (tp30) REVERT: H 261 LYS cc_start: 0.7906 (mptt) cc_final: 0.7371 (mptm) REVERT: I 33 ILE cc_start: 0.8746 (mm) cc_final: 0.8502 (mm) REVERT: J 22 GLN cc_start: 0.7569 (OUTLIER) cc_final: 0.7190 (mp10) REVERT: J 76 ARG cc_start: 0.7196 (ttp-170) cc_final: 0.6626 (ptm-80) REVERT: J 196 PHE cc_start: 0.8720 (OUTLIER) cc_final: 0.7532 (m-80) REVERT: J 206 ASN cc_start: 0.8213 (m110) cc_final: 0.7745 (m110) REVERT: J 269 GLN cc_start: 0.7376 (mt0) cc_final: 0.7169 (mt0) REVERT: K 22 GLN cc_start: 0.7495 (mp10) cc_final: 0.7100 (mm-40) REVERT: K 61 GLU cc_start: 0.8644 (mt-10) cc_final: 0.7759 (mp0) REVERT: K 196 PHE cc_start: 0.9035 (OUTLIER) cc_final: 0.8700 (t80) REVERT: K 221 SER cc_start: 0.7624 (m) cc_final: 0.7379 (p) REVERT: K 225 LYS cc_start: 0.6976 (ttpm) cc_final: 0.6684 (ttmt) REVERT: L 37 GLN cc_start: 0.7911 (tp-100) cc_final: 0.7650 (tp40) REVERT: L 149 LEU cc_start: 0.8599 (OUTLIER) cc_final: 0.8326 (mp) REVERT: L 175 ARG cc_start: 0.7947 (ttp80) cc_final: 0.7618 (ttm170) REVERT: L 246 GLU cc_start: 0.7290 (mt-10) cc_final: 0.7074 (mp0) REVERT: M 37 GLN cc_start: 0.7324 (tp40) cc_final: 0.6946 (tp40) REVERT: M 175 ARG cc_start: 0.7501 (ttt180) cc_final: 0.7252 (ttt180) REVERT: M 184 GLU cc_start: 0.7775 (tt0) cc_final: 0.7435 (pt0) REVERT: M 205 LYS cc_start: 0.7384 (mtpp) cc_final: 0.7167 (mtpp) REVERT: M 211 TRP cc_start: 0.7224 (t-100) cc_final: 0.6987 (t-100) REVERT: N 116 ARG cc_start: 0.8251 (mmp-170) cc_final: 0.8017 (mmp-170) REVERT: N 131 GLU cc_start: 0.8035 (tt0) cc_final: 0.7750 (tm-30) REVERT: N 181 LYS cc_start: 0.8042 (OUTLIER) cc_final: 0.7667 (mtmt) REVERT: N 229 MET cc_start: 0.3635 (OUTLIER) cc_final: 0.2824 (mmt) REVERT: O 38 GLN cc_start: 0.7448 (tp40) cc_final: 0.7161 (tt0) REVERT: O 71 ASP cc_start: 0.7889 (OUTLIER) cc_final: 0.7232 (t70) REVERT: O 75 TYR cc_start: 0.7504 (m-10) cc_final: 0.6886 (m-80) REVERT: O 78 LYS cc_start: 0.6679 (pttt) cc_final: 0.6216 (mttm) REVERT: O 210 MET cc_start: 0.6645 (mtp) cc_final: 0.6060 (mtt) REVERT: O 274 GLU cc_start: 0.7509 (tt0) cc_final: 0.7040 (tt0) REVERT: P 182 ARG cc_start: 0.6849 (OUTLIER) cc_final: 0.5990 (mtp180) REVERT: Q 40 LYS cc_start: 0.6168 (ttpp) cc_final: 0.5821 (tttt) REVERT: Q 94 ILE cc_start: 0.7213 (pt) cc_final: 0.6952 (pt) REVERT: Q 143 ILE cc_start: 0.6639 (mt) cc_final: 0.6358 (mt) REVERT: Q 229 MET cc_start: 0.2502 (mpt) cc_final: 0.1380 (tpp) outliers start: 50 outliers final: 12 residues processed: 466 average time/residue: 0.9758 time to fit residues: 510.6723 Evaluate side-chains 406 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 386 time to evaluate : 1.223 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 196 PHE Chi-restraints excluded: chain E residue 38 GLN Chi-restraints excluded: chain E residue 153 THR Chi-restraints excluded: chain E residue 196 PHE Chi-restraints excluded: chain G residue 71 ASP Chi-restraints excluded: chain G residue 196 PHE Chi-restraints excluded: chain H residue 196 PHE Chi-restraints excluded: chain I residue 78 LYS Chi-restraints excluded: chain J residue 22 GLN Chi-restraints excluded: chain J residue 196 PHE Chi-restraints excluded: chain J residue 273 LYS Chi-restraints excluded: chain K residue 196 PHE Chi-restraints excluded: chain L residue 149 LEU Chi-restraints excluded: chain N residue 181 LYS Chi-restraints excluded: chain N residue 229 MET Chi-restraints excluded: chain O residue 71 ASP Chi-restraints excluded: chain P residue 182 ARG Chi-restraints excluded: chain P residue 188 GLU Chi-restraints excluded: chain P residue 209 GLU Chi-restraints excluded: chain Q residue 59 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 353 random chunks: chunk 261 optimal weight: 3.9990 chunk 197 optimal weight: 9.9990 chunk 161 optimal weight: 0.6980 chunk 246 optimal weight: 20.0000 chunk 91 optimal weight: 10.0000 chunk 157 optimal weight: 5.9990 chunk 240 optimal weight: 0.9990 chunk 99 optimal weight: 10.0000 chunk 113 optimal weight: 10.0000 chunk 1 optimal weight: 20.0000 chunk 160 optimal weight: 10.0000 overall best weight: 4.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 269 GLN F 213 GLN F 269 GLN G 38 GLN G 206 ASN I 22 GLN J 38 GLN K 206 ASN N 81 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4313 r_free = 0.4313 target = 0.196841 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3947 r_free = 0.3947 target = 0.157159 restraints weight = 29719.303| |-----------------------------------------------------------------------------| r_work (start): 0.3855 rms_B_bonded: 1.28 r_work: 0.3710 rms_B_bonded: 2.06 restraints_weight: 0.5000 r_work: 0.3611 rms_B_bonded: 3.29 restraints_weight: 0.2500 r_work (final): 0.3611 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8202 moved from start: 0.1906 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 30733 Z= 0.187 Angle : 0.582 7.881 41569 Z= 0.314 Chirality : 0.045 0.152 4668 Planarity : 0.005 0.049 5066 Dihedral : 15.934 175.673 4954 Min Nonbonded Distance : 1.844 Molprobity Statistics. All-atom Clashscore : 5.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.57 % Favored : 98.43 % Rotamer: Outliers : 2.33 % Allowed : 12.31 % Favored : 85.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.37 (0.14), residues: 3570 helix: 1.27 (0.11), residues: 2198 sheet: 0.15 (0.29), residues: 210 loop : 0.57 (0.17), residues: 1162 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG O 175 TYR 0.014 0.002 TYR E 115 PHE 0.012 0.002 PHE J 125 TRP 0.016 0.002 TRP J 45 HIS 0.010 0.001 HIS L 77 Details of bonding type rmsd covalent geometry : bond 0.00428 (30733) covalent geometry : angle 0.58165 (41569) hydrogen bonds : bond 0.05023 ( 1619) hydrogen bonds : angle 4.80063 ( 4729) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7140 Ramachandran restraints generated. 3570 Oldfield, 0 Emsley, 3570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7140 Ramachandran restraints generated. 3570 Oldfield, 0 Emsley, 3570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 469 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 73 poor density : 396 time to evaluate : 1.262 Fit side-chains revert: symmetry clash REVERT: D 40 LYS cc_start: 0.8090 (tptt) cc_final: 0.7588 (ttmt) REVERT: D 116 ARG cc_start: 0.6633 (OUTLIER) cc_final: 0.5855 (mpp-170) REVERT: D 184 GLU cc_start: 0.6631 (tp30) cc_final: 0.5702 (tt0) REVERT: D 189 ARG cc_start: 0.6843 (ptp-110) cc_final: 0.6506 (ptp90) REVERT: D 214 MET cc_start: 0.7542 (mtm) cc_final: 0.7281 (mtm) REVERT: E 38 GLN cc_start: 0.8491 (OUTLIER) cc_final: 0.8172 (tp-100) REVERT: E 140 MET cc_start: 0.9145 (ttm) cc_final: 0.8824 (ttm) REVERT: E 227 LYS cc_start: 0.7076 (ttpp) cc_final: 0.6718 (ttmm) REVERT: E 229 MET cc_start: 0.7609 (mmm) cc_final: 0.7327 (mmm) REVERT: E 270 GLU cc_start: 0.7270 (mt-10) cc_final: 0.6987 (mt-10) REVERT: F 202 GLU cc_start: 0.7657 (mm-30) cc_final: 0.7421 (tp30) REVERT: G 181 LYS cc_start: 0.8426 (mtmt) cc_final: 0.8131 (mttm) REVERT: G 223 ASN cc_start: 0.7136 (m-40) cc_final: 0.6589 (m-40) REVERT: G 227 LYS cc_start: 0.7618 (OUTLIER) cc_final: 0.7403 (tmmm) REVERT: H 202 GLU cc_start: 0.7352 (tp30) cc_final: 0.7145 (tp30) REVERT: H 261 LYS cc_start: 0.7938 (mptt) cc_final: 0.7394 (mptm) REVERT: I 33 ILE cc_start: 0.8786 (OUTLIER) cc_final: 0.8573 (mm) REVERT: J 22 GLN cc_start: 0.7646 (OUTLIER) cc_final: 0.7330 (tp40) REVERT: J 76 ARG cc_start: 0.7181 (ttp-170) cc_final: 0.6612 (ptm-80) REVERT: J 196 PHE cc_start: 0.8761 (OUTLIER) cc_final: 0.7547 (m-80) REVERT: J 206 ASN cc_start: 0.8145 (m110) cc_final: 0.7750 (m110) REVERT: J 214 MET cc_start: 0.8050 (mtm) cc_final: 0.7767 (ptt) REVERT: J 269 GLN cc_start: 0.7296 (mt0) cc_final: 0.7068 (mt0) REVERT: K 196 PHE cc_start: 0.9111 (OUTLIER) cc_final: 0.8799 (t80) REVERT: L 37 GLN cc_start: 0.7980 (tp-100) cc_final: 0.7700 (tp40) REVERT: L 149 LEU cc_start: 0.8713 (OUTLIER) cc_final: 0.8366 (mp) REVERT: L 175 ARG cc_start: 0.7921 (ttp80) cc_final: 0.7564 (ttm170) REVERT: M 37 GLN cc_start: 0.7323 (tp40) cc_final: 0.6944 (tp40) REVERT: M 184 GLU cc_start: 0.7682 (tt0) cc_final: 0.7207 (pt0) REVERT: M 205 LYS cc_start: 0.7433 (mtpp) cc_final: 0.7225 (mtpp) REVERT: N 74 ARG cc_start: 0.8035 (OUTLIER) cc_final: 0.7386 (ttt-90) REVERT: N 131 GLU cc_start: 0.8092 (tt0) cc_final: 0.7754 (tm-30) REVERT: N 181 LYS cc_start: 0.7987 (OUTLIER) cc_final: 0.7584 (mtmt) REVERT: O 71 ASP cc_start: 0.7928 (OUTLIER) cc_final: 0.7671 (t70) REVERT: O 78 LYS cc_start: 0.6668 (pttt) cc_final: 0.6205 (mttm) REVERT: O 152 GLU cc_start: 0.8306 (OUTLIER) cc_final: 0.7928 (pt0) REVERT: O 229 MET cc_start: 0.5675 (OUTLIER) cc_final: 0.5102 (mtp) REVERT: O 273 LYS cc_start: 0.7588 (tttp) cc_final: 0.7366 (ptmt) REVERT: O 274 GLU cc_start: 0.7508 (tt0) cc_final: 0.7031 (tt0) REVERT: P 175 ARG cc_start: 0.6553 (OUTLIER) cc_final: 0.6057 (ttt-90) REVERT: P 182 ARG cc_start: 0.6854 (OUTLIER) cc_final: 0.5973 (mtp180) REVERT: Q 22 GLN cc_start: 0.2456 (OUTLIER) cc_final: 0.1949 (pt0) REVERT: Q 44 ASP cc_start: 0.5898 (OUTLIER) cc_final: 0.5694 (m-30) REVERT: Q 94 ILE cc_start: 0.7277 (pt) cc_final: 0.7023 (pt) REVERT: Q 143 ILE cc_start: 0.6600 (mt) cc_final: 0.6307 (mt) REVERT: Q 214 MET cc_start: 0.2246 (OUTLIER) cc_final: 0.1931 (mtt) REVERT: Q 229 MET cc_start: 0.2569 (mpt) cc_final: 0.1399 (tpp) outliers start: 73 outliers final: 26 residues processed: 439 average time/residue: 1.0390 time to fit residues: 511.2219 Evaluate side-chains 417 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 373 time to evaluate : 1.267 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 116 ARG Chi-restraints excluded: chain D residue 196 PHE Chi-restraints excluded: chain D residue 231 ARG Chi-restraints excluded: chain E residue 38 GLN Chi-restraints excluded: chain E residue 153 THR Chi-restraints excluded: chain E residue 200 SER Chi-restraints excluded: chain G residue 71 ASP Chi-restraints excluded: chain G residue 196 PHE Chi-restraints excluded: chain G residue 227 LYS Chi-restraints excluded: chain H residue 196 PHE Chi-restraints excluded: chain I residue 33 ILE Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 78 LYS Chi-restraints excluded: chain I residue 267 VAL Chi-restraints excluded: chain J residue 22 GLN Chi-restraints excluded: chain J residue 196 PHE Chi-restraints excluded: chain J residue 218 LEU Chi-restraints excluded: chain J residue 273 LYS Chi-restraints excluded: chain K residue 196 PHE Chi-restraints excluded: chain K residue 237 THR Chi-restraints excluded: chain K residue 260 LEU Chi-restraints excluded: chain K residue 273 LYS Chi-restraints excluded: chain L residue 149 LEU Chi-restraints excluded: chain L residue 153 THR Chi-restraints excluded: chain M residue 180 ILE Chi-restraints excluded: chain M residue 208 VAL Chi-restraints excluded: chain N residue 74 ARG Chi-restraints excluded: chain N residue 181 LYS Chi-restraints excluded: chain O residue 37 GLN Chi-restraints excluded: chain O residue 71 ASP Chi-restraints excluded: chain O residue 152 GLU Chi-restraints excluded: chain O residue 229 MET Chi-restraints excluded: chain P residue 153 THR Chi-restraints excluded: chain P residue 175 ARG Chi-restraints excluded: chain P residue 182 ARG Chi-restraints excluded: chain P residue 188 GLU Chi-restraints excluded: chain P residue 209 GLU Chi-restraints excluded: chain Q residue 22 GLN Chi-restraints excluded: chain Q residue 44 ASP Chi-restraints excluded: chain Q residue 59 VAL Chi-restraints excluded: chain Q residue 68 VAL Chi-restraints excluded: chain Q residue 214 MET Chi-restraints excluded: chain Q residue 218 LEU Chi-restraints excluded: chain Q residue 244 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 353 random chunks: chunk 236 optimal weight: 2.9990 chunk 245 optimal weight: 0.9990 chunk 235 optimal weight: 8.9990 chunk 94 optimal weight: 3.9990 chunk 79 optimal weight: 6.9990 chunk 112 optimal weight: 0.6980 chunk 54 optimal weight: 10.0000 chunk 215 optimal weight: 7.9990 chunk 186 optimal weight: 9.9990 chunk 16 optimal weight: 4.9990 chunk 23 optimal weight: 0.0370 overall best weight: 1.7464 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 269 GLN ** F 269 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 22 GLN G 38 GLN G 206 ASN I 22 GLN J 38 GLN K 206 ASN N 81 GLN N 213 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4321 r_free = 0.4321 target = 0.198011 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3925 r_free = 0.3925 target = 0.155662 restraints weight = 29773.627| |-----------------------------------------------------------------------------| r_work (start): 0.3844 rms_B_bonded: 1.42 r_work: 0.3712 rms_B_bonded: 2.24 restraints_weight: 0.5000 r_work: 0.3610 rms_B_bonded: 3.57 restraints_weight: 0.2500 r_work (final): 0.3610 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8173 moved from start: 0.2109 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 30733 Z= 0.118 Angle : 0.498 7.479 41569 Z= 0.272 Chirality : 0.041 0.141 4668 Planarity : 0.004 0.047 5066 Dihedral : 15.614 176.715 4954 Min Nonbonded Distance : 1.913 Molprobity Statistics. All-atom Clashscore : 4.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.62 % Favored : 98.38 % Rotamer: Outliers : 1.69 % Allowed : 13.78 % Favored : 84.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.66 (0.14), residues: 3570 helix: 1.53 (0.11), residues: 2198 sheet: 0.28 (0.30), residues: 210 loop : 0.63 (0.18), residues: 1162 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG O 175 TYR 0.015 0.001 TYR E 115 PHE 0.014 0.001 PHE M 204 TRP 0.015 0.002 TRP L 45 HIS 0.005 0.001 HIS L 77 Details of bonding type rmsd covalent geometry : bond 0.00252 (30733) covalent geometry : angle 0.49847 (41569) hydrogen bonds : bond 0.04084 ( 1619) hydrogen bonds : angle 4.67399 ( 4729) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7140 Ramachandran restraints generated. 3570 Oldfield, 0 Emsley, 3570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7140 Ramachandran restraints generated. 3570 Oldfield, 0 Emsley, 3570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 459 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 406 time to evaluate : 1.246 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 40 LYS cc_start: 0.8039 (tptt) cc_final: 0.7541 (ttmt) REVERT: D 95 ARG cc_start: 0.8556 (OUTLIER) cc_final: 0.7591 (ttm170) REVERT: D 184 GLU cc_start: 0.6558 (tp30) cc_final: 0.5631 (tt0) REVERT: D 189 ARG cc_start: 0.6763 (ptp-110) cc_final: 0.6424 (ptp90) REVERT: D 214 MET cc_start: 0.7462 (mtm) cc_final: 0.7028 (mtp) REVERT: E 38 GLN cc_start: 0.8482 (OUTLIER) cc_final: 0.8167 (tp-100) REVERT: E 140 MET cc_start: 0.9122 (ttm) cc_final: 0.8900 (ttm) REVERT: E 227 LYS cc_start: 0.7084 (ttpp) cc_final: 0.6641 (tptp) REVERT: E 229 MET cc_start: 0.7558 (mmm) cc_final: 0.7224 (mmm) REVERT: E 238 GLU cc_start: 0.8159 (mt-10) cc_final: 0.7939 (mt-10) REVERT: F 202 GLU cc_start: 0.7650 (mm-30) cc_final: 0.7393 (tp30) REVERT: G 181 LYS cc_start: 0.8412 (mtmt) cc_final: 0.8113 (mttm) REVERT: G 223 ASN cc_start: 0.7107 (m-40) cc_final: 0.6570 (m110) REVERT: H 202 GLU cc_start: 0.7355 (tp30) cc_final: 0.7133 (tp30) REVERT: H 241 ILE cc_start: 0.8653 (tp) cc_final: 0.8440 (tp) REVERT: H 261 LYS cc_start: 0.7932 (mptt) cc_final: 0.7394 (mptm) REVERT: J 22 GLN cc_start: 0.7619 (OUTLIER) cc_final: 0.7328 (tp40) REVERT: J 76 ARG cc_start: 0.7168 (ttp-170) cc_final: 0.6569 (ptm-80) REVERT: J 196 PHE cc_start: 0.8743 (OUTLIER) cc_final: 0.7556 (m-80) REVERT: J 206 ASN cc_start: 0.8165 (m110) cc_final: 0.7749 (m110) REVERT: J 214 MET cc_start: 0.7991 (mtm) cc_final: 0.7726 (ptt) REVERT: J 269 GLN cc_start: 0.7274 (mt0) cc_final: 0.7065 (mt0) REVERT: K 196 PHE cc_start: 0.9072 (OUTLIER) cc_final: 0.8755 (t80) REVERT: K 210 MET cc_start: 0.7626 (ttm) cc_final: 0.7346 (mtm) REVERT: K 221 SER cc_start: 0.7592 (m) cc_final: 0.7294 (p) REVERT: L 37 GLN cc_start: 0.7912 (tp-100) cc_final: 0.7666 (tp40) REVERT: L 175 ARG cc_start: 0.7886 (ttp80) cc_final: 0.7508 (ttm170) REVERT: L 213 GLN cc_start: 0.6797 (mm110) cc_final: 0.6153 (mt0) REVERT: M 37 GLN cc_start: 0.7294 (tp40) cc_final: 0.6878 (tp40) REVERT: M 184 GLU cc_start: 0.7707 (tt0) cc_final: 0.7218 (pt0) REVERT: N 74 ARG cc_start: 0.8021 (OUTLIER) cc_final: 0.7299 (ttt-90) REVERT: N 131 GLU cc_start: 0.8043 (tt0) cc_final: 0.7686 (tm-30) REVERT: O 38 GLN cc_start: 0.7442 (tp40) cc_final: 0.7138 (tt0) REVERT: O 71 ASP cc_start: 0.7851 (OUTLIER) cc_final: 0.7178 (t70) REVERT: O 75 TYR cc_start: 0.7501 (m-10) cc_final: 0.6877 (m-80) REVERT: O 78 LYS cc_start: 0.6610 (pttt) cc_final: 0.6113 (mttm) REVERT: O 210 MET cc_start: 0.6530 (mtp) cc_final: 0.6058 (mtt) REVERT: O 229 MET cc_start: 0.5579 (OUTLIER) cc_final: 0.4944 (mtp) REVERT: O 273 LYS cc_start: 0.7527 (tttp) cc_final: 0.7280 (ttpt) REVERT: O 274 GLU cc_start: 0.7460 (tt0) cc_final: 0.6954 (tt0) REVERT: P 182 ARG cc_start: 0.6751 (OUTLIER) cc_final: 0.5844 (mtp180) REVERT: Q 94 ILE cc_start: 0.7155 (pt) cc_final: 0.6890 (pt) REVERT: Q 143 ILE cc_start: 0.6544 (mt) cc_final: 0.6263 (mt) REVERT: Q 229 MET cc_start: 0.2548 (mpt) cc_final: 0.1387 (tpp) outliers start: 53 outliers final: 21 residues processed: 436 average time/residue: 0.9659 time to fit residues: 474.0202 Evaluate side-chains 410 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 380 time to evaluate : 1.258 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 95 ARG Chi-restraints excluded: chain D residue 139 GLU Chi-restraints excluded: chain D residue 196 PHE Chi-restraints excluded: chain D residue 231 ARG Chi-restraints excluded: chain E residue 38 GLN Chi-restraints excluded: chain E residue 153 THR Chi-restraints excluded: chain E residue 196 PHE Chi-restraints excluded: chain E residue 200 SER Chi-restraints excluded: chain G residue 71 ASP Chi-restraints excluded: chain G residue 196 PHE Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 78 LYS Chi-restraints excluded: chain J residue 22 GLN Chi-restraints excluded: chain J residue 196 PHE Chi-restraints excluded: chain J residue 273 LYS Chi-restraints excluded: chain K residue 196 PHE Chi-restraints excluded: chain K residue 237 THR Chi-restraints excluded: chain K residue 260 LEU Chi-restraints excluded: chain L residue 153 THR Chi-restraints excluded: chain M residue 180 ILE Chi-restraints excluded: chain N residue 74 ARG Chi-restraints excluded: chain O residue 37 GLN Chi-restraints excluded: chain O residue 71 ASP Chi-restraints excluded: chain O residue 229 MET Chi-restraints excluded: chain P residue 182 ARG Chi-restraints excluded: chain P residue 188 GLU Chi-restraints excluded: chain P residue 209 GLU Chi-restraints excluded: chain Q residue 59 VAL Chi-restraints excluded: chain Q residue 218 LEU Chi-restraints excluded: chain Q residue 244 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 353 random chunks: chunk 248 optimal weight: 10.0000 chunk 136 optimal weight: 4.9990 chunk 49 optimal weight: 0.7980 chunk 119 optimal weight: 7.9990 chunk 305 optimal weight: 5.9990 chunk 210 optimal weight: 4.9990 chunk 278 optimal weight: 0.9980 chunk 43 optimal weight: 8.9990 chunk 105 optimal weight: 5.9990 chunk 91 optimal weight: 10.0000 chunk 76 optimal weight: 5.9990 overall best weight: 3.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 269 GLN F 213 GLN F 269 GLN G 22 GLN G 206 ASN I 22 GLN J 38 GLN K 206 ASN N 81 GLN N 213 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4319 r_free = 0.4319 target = 0.197515 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3902 r_free = 0.3902 target = 0.154556 restraints weight = 29745.439| |-----------------------------------------------------------------------------| r_work (start): 0.3829 rms_B_bonded: 1.55 r_work: 0.3689 rms_B_bonded: 2.42 restraints_weight: 0.5000 r_work: 0.3586 rms_B_bonded: 3.86 restraints_weight: 0.2500 r_work (final): 0.3586 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8238 moved from start: 0.2135 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 30733 Z= 0.162 Angle : 0.545 7.609 41569 Z= 0.294 Chirality : 0.043 0.143 4668 Planarity : 0.004 0.050 5066 Dihedral : 15.707 175.941 4954 Min Nonbonded Distance : 1.863 Molprobity Statistics. All-atom Clashscore : 5.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.71 % Favored : 98.29 % Rotamer: Outliers : 2.10 % Allowed : 13.93 % Favored : 83.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.56 (0.14), residues: 3570 helix: 1.47 (0.11), residues: 2198 sheet: 0.23 (0.30), residues: 210 loop : 0.55 (0.17), residues: 1162 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG O 175 TYR 0.013 0.002 TYR E 115 PHE 0.012 0.001 PHE M 204 TRP 0.014 0.002 TRP J 45 HIS 0.008 0.001 HIS L 77 Details of bonding type rmsd covalent geometry : bond 0.00366 (30733) covalent geometry : angle 0.54467 (41569) hydrogen bonds : bond 0.04591 ( 1619) hydrogen bonds : angle 4.71705 ( 4729) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7140 Ramachandran restraints generated. 3570 Oldfield, 0 Emsley, 3570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7140 Ramachandran restraints generated. 3570 Oldfield, 0 Emsley, 3570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 456 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 66 poor density : 390 time to evaluate : 1.286 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 40 LYS cc_start: 0.8112 (tptt) cc_final: 0.7646 (ttmt) REVERT: D 116 ARG cc_start: 0.6623 (OUTLIER) cc_final: 0.5810 (mpp-170) REVERT: D 184 GLU cc_start: 0.6568 (tp30) cc_final: 0.5669 (tt0) REVERT: D 189 ARG cc_start: 0.6830 (ptp-110) cc_final: 0.6479 (ptp90) REVERT: D 214 MET cc_start: 0.7572 (mtm) cc_final: 0.7132 (mtp) REVERT: E 38 GLN cc_start: 0.8493 (OUTLIER) cc_final: 0.8177 (tp-100) REVERT: E 140 MET cc_start: 0.9153 (ttm) cc_final: 0.8840 (ttm) REVERT: E 227 LYS cc_start: 0.7232 (ttpp) cc_final: 0.6927 (ttmm) REVERT: E 229 MET cc_start: 0.7651 (mmm) cc_final: 0.7377 (mmm) REVERT: E 246 GLU cc_start: 0.7961 (OUTLIER) cc_final: 0.7579 (mt-10) REVERT: F 74 ARG cc_start: 0.8772 (OUTLIER) cc_final: 0.7576 (ppt-90) REVERT: F 202 GLU cc_start: 0.7763 (mm-30) cc_final: 0.7510 (tp30) REVERT: G 181 LYS cc_start: 0.8471 (mtmt) cc_final: 0.8187 (mttm) REVERT: G 217 LYS cc_start: 0.7624 (OUTLIER) cc_final: 0.7289 (mttp) REVERT: G 223 ASN cc_start: 0.7152 (m-40) cc_final: 0.6620 (m-40) REVERT: H 202 GLU cc_start: 0.7444 (tp30) cc_final: 0.7228 (tp30) REVERT: H 261 LYS cc_start: 0.7964 (mptt) cc_final: 0.7442 (mptm) REVERT: J 22 GLN cc_start: 0.7707 (OUTLIER) cc_final: 0.7413 (tp40) REVERT: J 76 ARG cc_start: 0.7218 (ttp-170) cc_final: 0.6673 (ptm-80) REVERT: J 196 PHE cc_start: 0.8763 (OUTLIER) cc_final: 0.7623 (m-80) REVERT: J 206 ASN cc_start: 0.8209 (m110) cc_final: 0.7823 (m110) REVERT: J 269 GLN cc_start: 0.7347 (mt0) cc_final: 0.7139 (mt0) REVERT: K 196 PHE cc_start: 0.9083 (OUTLIER) cc_final: 0.8781 (t80) REVERT: L 37 GLN cc_start: 0.8016 (tp-100) cc_final: 0.7728 (tp40) REVERT: L 175 ARG cc_start: 0.7962 (ttp80) cc_final: 0.7596 (ttm170) REVERT: L 213 GLN cc_start: 0.6898 (mm110) cc_final: 0.6266 (mt0) REVERT: L 238 GLU cc_start: 0.7627 (mt-10) cc_final: 0.6663 (tm-30) REVERT: M 37 GLN cc_start: 0.7421 (tp40) cc_final: 0.7028 (tp40) REVERT: M 184 GLU cc_start: 0.7775 (tt0) cc_final: 0.7279 (pt0) REVERT: M 238 GLU cc_start: 0.7447 (OUTLIER) cc_final: 0.6782 (mm-30) REVERT: N 74 ARG cc_start: 0.8069 (OUTLIER) cc_final: 0.7345 (ttt-90) REVERT: N 131 GLU cc_start: 0.8157 (tt0) cc_final: 0.7855 (tm-30) REVERT: O 38 GLN cc_start: 0.7481 (tp40) cc_final: 0.7200 (tt0) REVERT: O 75 TYR cc_start: 0.7575 (m-10) cc_final: 0.7262 (m-80) REVERT: O 78 LYS cc_start: 0.6633 (pttt) cc_final: 0.6124 (mttm) REVERT: O 152 GLU cc_start: 0.8347 (OUTLIER) cc_final: 0.8014 (pt0) REVERT: O 214 MET cc_start: 0.6702 (pmm) cc_final: 0.6417 (pmt) REVERT: O 229 MET cc_start: 0.5581 (OUTLIER) cc_final: 0.4960 (mtp) REVERT: O 238 GLU cc_start: 0.7390 (tm-30) cc_final: 0.6744 (tm-30) REVERT: O 273 LYS cc_start: 0.7556 (tttp) cc_final: 0.7299 (ttpt) REVERT: O 274 GLU cc_start: 0.7555 (tt0) cc_final: 0.6798 (tp30) REVERT: P 182 ARG cc_start: 0.6776 (OUTLIER) cc_final: 0.5876 (mtp180) REVERT: Q 22 GLN cc_start: 0.2554 (OUTLIER) cc_final: 0.2006 (pt0) REVERT: Q 94 ILE cc_start: 0.7248 (pt) cc_final: 0.6974 (pt) REVERT: Q 143 ILE cc_start: 0.6636 (mt) cc_final: 0.6324 (mt) REVERT: Q 187 LEU cc_start: 0.7529 (OUTLIER) cc_final: 0.7321 (tp) REVERT: Q 229 MET cc_start: 0.2560 (mpt) cc_final: 0.1410 (tpp) outliers start: 66 outliers final: 28 residues processed: 432 average time/residue: 1.0274 time to fit residues: 498.2226 Evaluate side-chains 420 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 377 time to evaluate : 1.268 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 110 THR Chi-restraints excluded: chain D residue 116 ARG Chi-restraints excluded: chain D residue 139 GLU Chi-restraints excluded: chain D residue 196 PHE Chi-restraints excluded: chain E residue 38 GLN Chi-restraints excluded: chain E residue 153 THR Chi-restraints excluded: chain E residue 200 SER Chi-restraints excluded: chain E residue 246 GLU Chi-restraints excluded: chain F residue 74 ARG Chi-restraints excluded: chain F residue 269 GLN Chi-restraints excluded: chain G residue 71 ASP Chi-restraints excluded: chain G residue 121 THR Chi-restraints excluded: chain G residue 196 PHE Chi-restraints excluded: chain G residue 217 LYS Chi-restraints excluded: chain H residue 196 PHE Chi-restraints excluded: chain H residue 237 THR Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 78 LYS Chi-restraints excluded: chain I residue 267 VAL Chi-restraints excluded: chain J residue 22 GLN Chi-restraints excluded: chain J residue 196 PHE Chi-restraints excluded: chain J residue 218 LEU Chi-restraints excluded: chain J residue 273 LYS Chi-restraints excluded: chain K residue 196 PHE Chi-restraints excluded: chain K residue 237 THR Chi-restraints excluded: chain K residue 260 LEU Chi-restraints excluded: chain K residue 273 LYS Chi-restraints excluded: chain L residue 153 THR Chi-restraints excluded: chain M residue 180 ILE Chi-restraints excluded: chain M residue 238 GLU Chi-restraints excluded: chain N residue 74 ARG Chi-restraints excluded: chain O residue 152 GLU Chi-restraints excluded: chain O residue 229 MET Chi-restraints excluded: chain P residue 182 ARG Chi-restraints excluded: chain P residue 188 GLU Chi-restraints excluded: chain P residue 209 GLU Chi-restraints excluded: chain Q residue 22 GLN Chi-restraints excluded: chain Q residue 59 VAL Chi-restraints excluded: chain Q residue 68 VAL Chi-restraints excluded: chain Q residue 187 LEU Chi-restraints excluded: chain Q residue 214 MET Chi-restraints excluded: chain Q residue 218 LEU Chi-restraints excluded: chain Q residue 244 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 353 random chunks: chunk 328 optimal weight: 9.9990 chunk 330 optimal weight: 6.9990 chunk 24 optimal weight: 7.9990 chunk 97 optimal weight: 9.9990 chunk 203 optimal weight: 0.8980 chunk 195 optimal weight: 10.0000 chunk 65 optimal weight: 5.9990 chunk 272 optimal weight: 0.5980 chunk 171 optimal weight: 6.9990 chunk 180 optimal weight: 7.9990 chunk 163 optimal weight: 9.9990 overall best weight: 4.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 269 GLN F 213 GLN F 269 GLN G 22 GLN G 206 ASN J 38 GLN K 206 ASN ** L 269 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 81 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4296 r_free = 0.4296 target = 0.195395 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3863 r_free = 0.3863 target = 0.151507 restraints weight = 29855.655| |-----------------------------------------------------------------------------| r_work (start): 0.3811 rms_B_bonded: 1.60 r_work: 0.3683 rms_B_bonded: 2.39 restraints_weight: 0.5000 r_work: 0.3581 rms_B_bonded: 3.83 restraints_weight: 0.2500 r_work (final): 0.3581 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8245 moved from start: 0.2165 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 30733 Z= 0.181 Angle : 0.563 7.662 41569 Z= 0.304 Chirality : 0.044 0.161 4668 Planarity : 0.005 0.051 5066 Dihedral : 15.743 175.911 4954 Min Nonbonded Distance : 1.852 Molprobity Statistics. All-atom Clashscore : 5.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.85 % Favored : 98.15 % Rotamer: Outliers : 2.26 % Allowed : 14.22 % Favored : 83.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.45 (0.14), residues: 3570 helix: 1.38 (0.11), residues: 2198 sheet: 0.21 (0.30), residues: 210 loop : 0.49 (0.17), residues: 1162 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG O 175 TYR 0.013 0.002 TYR E 115 PHE 0.012 0.002 PHE J 125 TRP 0.016 0.002 TRP J 45 HIS 0.008 0.001 HIS L 77 Details of bonding type rmsd covalent geometry : bond 0.00416 (30733) covalent geometry : angle 0.56258 (41569) hydrogen bonds : bond 0.04772 ( 1619) hydrogen bonds : angle 4.76117 ( 4729) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7140 Ramachandran restraints generated. 3570 Oldfield, 0 Emsley, 3570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7140 Ramachandran restraints generated. 3570 Oldfield, 0 Emsley, 3570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 459 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 388 time to evaluate : 1.220 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: D 40 LYS cc_start: 0.8112 (tptt) cc_final: 0.7660 (ttmt) REVERT: D 74 ARG cc_start: 0.7552 (OUTLIER) cc_final: 0.6192 (ttm170) REVERT: D 116 ARG cc_start: 0.6641 (OUTLIER) cc_final: 0.5790 (mpp-170) REVERT: D 175 ARG cc_start: 0.7898 (OUTLIER) cc_final: 0.7563 (ttp80) REVERT: D 184 GLU cc_start: 0.6580 (tp30) cc_final: 0.5675 (tt0) REVERT: D 214 MET cc_start: 0.7611 (mtm) cc_final: 0.7324 (mtm) REVERT: E 38 GLN cc_start: 0.8507 (OUTLIER) cc_final: 0.8178 (tp-100) REVERT: E 140 MET cc_start: 0.9150 (ttm) cc_final: 0.8848 (ttm) REVERT: E 227 LYS cc_start: 0.7197 (ttpp) cc_final: 0.6892 (ttmm) REVERT: E 229 MET cc_start: 0.7632 (mmm) cc_final: 0.7423 (mmm) REVERT: E 246 GLU cc_start: 0.7958 (OUTLIER) cc_final: 0.7591 (mt-10) REVERT: E 270 GLU cc_start: 0.7349 (mt-10) cc_final: 0.6621 (mp0) REVERT: F 74 ARG cc_start: 0.8779 (OUTLIER) cc_final: 0.7602 (ppt-90) REVERT: F 202 GLU cc_start: 0.7779 (mm-30) cc_final: 0.7516 (tp30) REVERT: F 265 LYS cc_start: 0.8273 (OUTLIER) cc_final: 0.7443 (mtmm) REVERT: G 181 LYS cc_start: 0.8486 (mtmt) cc_final: 0.8198 (mttm) REVERT: G 217 LYS cc_start: 0.7650 (OUTLIER) cc_final: 0.7308 (mttp) REVERT: G 223 ASN cc_start: 0.7173 (m-40) cc_final: 0.6627 (m-40) REVERT: H 202 GLU cc_start: 0.7453 (tp30) cc_final: 0.7239 (tp30) REVERT: H 261 LYS cc_start: 0.7987 (mptt) cc_final: 0.7453 (mptm) REVERT: J 22 GLN cc_start: 0.7719 (OUTLIER) cc_final: 0.6765 (mt0) REVERT: J 76 ARG cc_start: 0.7235 (ttp-170) cc_final: 0.6676 (ptm-80) REVERT: J 78 LYS cc_start: 0.7480 (mmmm) cc_final: 0.7145 (mmmt) REVERT: J 196 PHE cc_start: 0.8766 (OUTLIER) cc_final: 0.7615 (m-80) REVERT: J 206 ASN cc_start: 0.8198 (m110) cc_final: 0.7799 (m110) REVERT: J 214 MET cc_start: 0.7965 (ptm) cc_final: 0.7742 (ptt) REVERT: J 269 GLN cc_start: 0.7343 (mt0) cc_final: 0.7136 (mt0) REVERT: K 99 LYS cc_start: 0.8692 (mttp) cc_final: 0.8156 (mmpt) REVERT: K 149 LEU cc_start: 0.8694 (OUTLIER) cc_final: 0.8149 (mp) REVERT: K 196 PHE cc_start: 0.9090 (OUTLIER) cc_final: 0.8799 (t80) REVERT: L 37 GLN cc_start: 0.8019 (tp-100) cc_final: 0.7721 (tp40) REVERT: L 175 ARG cc_start: 0.7988 (ttp80) cc_final: 0.7620 (ttm170) REVERT: L 213 GLN cc_start: 0.6918 (mm110) cc_final: 0.6274 (mt0) REVERT: L 238 GLU cc_start: 0.7630 (mt-10) cc_final: 0.6665 (tm-30) REVERT: M 37 GLN cc_start: 0.7457 (tp40) cc_final: 0.7073 (tp40) REVERT: M 184 GLU cc_start: 0.7776 (tt0) cc_final: 0.7292 (pt0) REVERT: M 238 GLU cc_start: 0.7481 (OUTLIER) cc_final: 0.6806 (mm-30) REVERT: N 74 ARG cc_start: 0.8100 (OUTLIER) cc_final: 0.7485 (ttt-90) REVERT: N 131 GLU cc_start: 0.8160 (tt0) cc_final: 0.7854 (tm-30) REVERT: O 38 GLN cc_start: 0.7483 (tp40) cc_final: 0.7210 (tt0) REVERT: O 75 TYR cc_start: 0.7612 (m-10) cc_final: 0.7302 (m-80) REVERT: O 78 LYS cc_start: 0.6635 (pttt) cc_final: 0.6126 (mttm) REVERT: O 152 GLU cc_start: 0.8340 (OUTLIER) cc_final: 0.8001 (pt0) REVERT: O 210 MET cc_start: 0.6557 (mtp) cc_final: 0.6110 (mtt) REVERT: O 229 MET cc_start: 0.5623 (OUTLIER) cc_final: 0.4993 (mtp) REVERT: O 238 GLU cc_start: 0.7424 (tm-30) cc_final: 0.6771 (tm-30) REVERT: O 273 LYS cc_start: 0.7529 (tttp) cc_final: 0.7303 (ptmt) REVERT: O 274 GLU cc_start: 0.7585 (tt0) cc_final: 0.6847 (tp30) REVERT: P 175 ARG cc_start: 0.6557 (OUTLIER) cc_final: 0.6095 (ttt-90) REVERT: P 181 LYS cc_start: 0.6572 (OUTLIER) cc_final: 0.6035 (ptmm) REVERT: P 182 ARG cc_start: 0.6774 (OUTLIER) cc_final: 0.5873 (mtp180) REVERT: Q 22 GLN cc_start: 0.2609 (OUTLIER) cc_final: 0.2045 (pt0) REVERT: Q 94 ILE cc_start: 0.7274 (pt) cc_final: 0.7004 (pt) REVERT: Q 143 ILE cc_start: 0.6619 (mt) cc_final: 0.6312 (mt) REVERT: Q 214 MET cc_start: 0.3002 (OUTLIER) cc_final: 0.2207 (mtt) REVERT: Q 229 MET cc_start: 0.2538 (mpt) cc_final: 0.1380 (tpp) outliers start: 71 outliers final: 27 residues processed: 429 average time/residue: 1.0508 time to fit residues: 505.4420 Evaluate side-chains 424 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 376 time to evaluate : 1.262 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 74 ARG Chi-restraints excluded: chain D residue 110 THR Chi-restraints excluded: chain D residue 116 ARG Chi-restraints excluded: chain D residue 139 GLU Chi-restraints excluded: chain D residue 175 ARG Chi-restraints excluded: chain D residue 196 PHE Chi-restraints excluded: chain E residue 38 GLN Chi-restraints excluded: chain E residue 153 THR Chi-restraints excluded: chain E residue 200 SER Chi-restraints excluded: chain E residue 246 GLU Chi-restraints excluded: chain F residue 74 ARG Chi-restraints excluded: chain F residue 265 LYS Chi-restraints excluded: chain G residue 71 ASP Chi-restraints excluded: chain G residue 121 THR Chi-restraints excluded: chain G residue 196 PHE Chi-restraints excluded: chain G residue 217 LYS Chi-restraints excluded: chain H residue 237 THR Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 78 LYS Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 267 VAL Chi-restraints excluded: chain J residue 22 GLN Chi-restraints excluded: chain J residue 196 PHE Chi-restraints excluded: chain J residue 218 LEU Chi-restraints excluded: chain J residue 273 LYS Chi-restraints excluded: chain K residue 149 LEU Chi-restraints excluded: chain K residue 196 PHE Chi-restraints excluded: chain K residue 237 THR Chi-restraints excluded: chain K residue 260 LEU Chi-restraints excluded: chain K residue 273 LYS Chi-restraints excluded: chain L residue 153 THR Chi-restraints excluded: chain M residue 180 ILE Chi-restraints excluded: chain M residue 238 GLU Chi-restraints excluded: chain N residue 74 ARG Chi-restraints excluded: chain O residue 82 GLU Chi-restraints excluded: chain O residue 152 GLU Chi-restraints excluded: chain O residue 229 MET Chi-restraints excluded: chain P residue 175 ARG Chi-restraints excluded: chain P residue 181 LYS Chi-restraints excluded: chain P residue 182 ARG Chi-restraints excluded: chain P residue 188 GLU Chi-restraints excluded: chain P residue 209 GLU Chi-restraints excluded: chain Q residue 22 GLN Chi-restraints excluded: chain Q residue 59 VAL Chi-restraints excluded: chain Q residue 68 VAL Chi-restraints excluded: chain Q residue 214 MET Chi-restraints excluded: chain Q residue 218 LEU Chi-restraints excluded: chain Q residue 244 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 353 random chunks: chunk 158 optimal weight: 5.9990 chunk 260 optimal weight: 4.9990 chunk 3 optimal weight: 5.9990 chunk 115 optimal weight: 0.9980 chunk 335 optimal weight: 7.9990 chunk 53 optimal weight: 7.9990 chunk 289 optimal weight: 8.9990 chunk 0 optimal weight: 20.0000 chunk 70 optimal weight: 0.9980 chunk 13 optimal weight: 5.9990 chunk 45 optimal weight: 7.9990 overall best weight: 3.7986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 269 GLN F 213 GLN F 269 GLN G 206 ASN J 38 GLN K 206 ASN ** L 269 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 81 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4299 r_free = 0.4299 target = 0.195706 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3889 r_free = 0.3889 target = 0.152673 restraints weight = 29881.705| |-----------------------------------------------------------------------------| r_work (start): 0.3857 rms_B_bonded: 1.56 r_work: 0.3712 rms_B_bonded: 2.49 restraints_weight: 0.5000 r_work: 0.3611 rms_B_bonded: 4.00 restraints_weight: 0.2500 r_work (final): 0.3611 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8246 moved from start: 0.2235 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 30733 Z= 0.167 Angle : 0.551 7.605 41569 Z= 0.298 Chirality : 0.043 0.150 4668 Planarity : 0.005 0.052 5066 Dihedral : 15.694 175.641 4954 Min Nonbonded Distance : 1.861 Molprobity Statistics. All-atom Clashscore : 5.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.79 % Favored : 98.21 % Rotamer: Outliers : 2.17 % Allowed : 14.45 % Favored : 83.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.47 (0.14), residues: 3570 helix: 1.41 (0.11), residues: 2198 sheet: 0.22 (0.30), residues: 210 loop : 0.48 (0.17), residues: 1162 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG N 53 TYR 0.014 0.002 TYR E 115 PHE 0.010 0.001 PHE M 204 TRP 0.017 0.002 TRP M 211 HIS 0.007 0.001 HIS L 77 Details of bonding type rmsd covalent geometry : bond 0.00381 (30733) covalent geometry : angle 0.55101 (41569) hydrogen bonds : bond 0.04598 ( 1619) hydrogen bonds : angle 4.74133 ( 4729) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7140 Ramachandran restraints generated. 3570 Oldfield, 0 Emsley, 3570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7140 Ramachandran restraints generated. 3570 Oldfield, 0 Emsley, 3570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 460 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 68 poor density : 392 time to evaluate : 1.289 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: D 40 LYS cc_start: 0.8113 (tptt) cc_final: 0.7645 (ttmt) REVERT: D 74 ARG cc_start: 0.7539 (OUTLIER) cc_final: 0.6179 (ttm170) REVERT: D 116 ARG cc_start: 0.6679 (OUTLIER) cc_final: 0.5723 (mpp-170) REVERT: D 184 GLU cc_start: 0.6562 (tp30) cc_final: 0.5659 (tt0) REVERT: E 38 GLN cc_start: 0.8499 (OUTLIER) cc_final: 0.8173 (tp-100) REVERT: E 140 MET cc_start: 0.9148 (ttm) cc_final: 0.8849 (ttm) REVERT: E 227 LYS cc_start: 0.7235 (ttpp) cc_final: 0.6838 (tptp) REVERT: E 246 GLU cc_start: 0.7952 (OUTLIER) cc_final: 0.7580 (mt-10) REVERT: E 270 GLU cc_start: 0.7369 (mt-10) cc_final: 0.6656 (mp0) REVERT: F 74 ARG cc_start: 0.8788 (OUTLIER) cc_final: 0.7602 (ppt-90) REVERT: F 202 GLU cc_start: 0.7796 (mm-30) cc_final: 0.7557 (tp30) REVERT: F 228 GLU cc_start: 0.6713 (mp0) cc_final: 0.6317 (mp0) REVERT: G 181 LYS cc_start: 0.8478 (mtmt) cc_final: 0.8198 (mttm) REVERT: G 217 LYS cc_start: 0.7642 (OUTLIER) cc_final: 0.7306 (mttp) REVERT: G 223 ASN cc_start: 0.7188 (m-40) cc_final: 0.6652 (m-40) REVERT: H 202 GLU cc_start: 0.7462 (tp30) cc_final: 0.7250 (tp30) REVERT: H 261 LYS cc_start: 0.7987 (mptt) cc_final: 0.7462 (mptm) REVERT: J 22 GLN cc_start: 0.7721 (OUTLIER) cc_final: 0.6727 (mt0) REVERT: J 76 ARG cc_start: 0.7233 (ttp-170) cc_final: 0.6634 (ptm-80) REVERT: J 78 LYS cc_start: 0.7477 (mmmm) cc_final: 0.7142 (mmmt) REVERT: J 163 ASP cc_start: 0.8384 (m-30) cc_final: 0.8160 (m-30) REVERT: J 196 PHE cc_start: 0.8767 (OUTLIER) cc_final: 0.7543 (m-80) REVERT: J 206 ASN cc_start: 0.8224 (m110) cc_final: 0.7856 (m110) REVERT: J 214 MET cc_start: 0.7979 (ptm) cc_final: 0.7766 (ptt) REVERT: K 99 LYS cc_start: 0.8705 (mttp) cc_final: 0.8137 (mmpt) REVERT: K 149 LEU cc_start: 0.8686 (OUTLIER) cc_final: 0.8164 (mp) REVERT: K 196 PHE cc_start: 0.9076 (OUTLIER) cc_final: 0.8785 (t80) REVERT: L 37 GLN cc_start: 0.8017 (tp-100) cc_final: 0.7715 (tp40) REVERT: L 175 ARG cc_start: 0.7976 (ttp80) cc_final: 0.7607 (ttm170) REVERT: L 213 GLN cc_start: 0.6907 (mm110) cc_final: 0.6289 (mt0) REVERT: M 37 GLN cc_start: 0.7471 (tp40) cc_final: 0.7087 (tp40) REVERT: M 184 GLU cc_start: 0.7799 (tt0) cc_final: 0.7361 (pt0) REVERT: M 238 GLU cc_start: 0.7483 (OUTLIER) cc_final: 0.6800 (mm-30) REVERT: N 74 ARG cc_start: 0.8107 (OUTLIER) cc_final: 0.7507 (ttt-90) REVERT: N 131 GLU cc_start: 0.8174 (tt0) cc_final: 0.7859 (tm-30) REVERT: N 246 GLU cc_start: 0.6750 (mt-10) cc_final: 0.6302 (tp30) REVERT: O 38 GLN cc_start: 0.7477 (tp40) cc_final: 0.7204 (tt0) REVERT: O 152 GLU cc_start: 0.8341 (OUTLIER) cc_final: 0.8002 (pt0) REVERT: O 210 MET cc_start: 0.6545 (mtp) cc_final: 0.6103 (mtt) REVERT: O 229 MET cc_start: 0.5647 (OUTLIER) cc_final: 0.5023 (mtp) REVERT: O 238 GLU cc_start: 0.7448 (tm-30) cc_final: 0.6857 (tm-30) REVERT: O 273 LYS cc_start: 0.7543 (tttp) cc_final: 0.7314 (ptmt) REVERT: O 274 GLU cc_start: 0.7579 (tt0) cc_final: 0.6850 (tp30) REVERT: P 175 ARG cc_start: 0.6578 (OUTLIER) cc_final: 0.6110 (ttt-90) REVERT: P 181 LYS cc_start: 0.6543 (OUTLIER) cc_final: 0.5988 (ptmm) REVERT: P 182 ARG cc_start: 0.6790 (OUTLIER) cc_final: 0.5871 (mtp180) REVERT: Q 22 GLN cc_start: 0.2638 (OUTLIER) cc_final: 0.2073 (pt0) REVERT: Q 94 ILE cc_start: 0.7283 (pt) cc_final: 0.7014 (pt) REVERT: Q 143 ILE cc_start: 0.6643 (mt) cc_final: 0.6332 (mt) REVERT: Q 214 MET cc_start: 0.3075 (OUTLIER) cc_final: 0.2335 (mtt) REVERT: Q 229 MET cc_start: 0.2444 (mpt) cc_final: 0.1249 (tpp) outliers start: 68 outliers final: 29 residues processed: 430 average time/residue: 1.0393 time to fit residues: 501.6669 Evaluate side-chains 433 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 385 time to evaluate : 1.264 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 74 ARG Chi-restraints excluded: chain D residue 110 THR Chi-restraints excluded: chain D residue 116 ARG Chi-restraints excluded: chain D residue 139 GLU Chi-restraints excluded: chain D residue 196 PHE Chi-restraints excluded: chain D residue 232 ILE Chi-restraints excluded: chain E residue 38 GLN Chi-restraints excluded: chain E residue 153 THR Chi-restraints excluded: chain E residue 200 SER Chi-restraints excluded: chain E residue 246 GLU Chi-restraints excluded: chain F residue 74 ARG Chi-restraints excluded: chain G residue 71 ASP Chi-restraints excluded: chain G residue 121 THR Chi-restraints excluded: chain G residue 196 PHE Chi-restraints excluded: chain G residue 217 LYS Chi-restraints excluded: chain H residue 228 GLU Chi-restraints excluded: chain H residue 237 THR Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 78 LYS Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain I residue 267 VAL Chi-restraints excluded: chain J residue 22 GLN Chi-restraints excluded: chain J residue 196 PHE Chi-restraints excluded: chain J residue 218 LEU Chi-restraints excluded: chain J residue 273 LYS Chi-restraints excluded: chain K residue 149 LEU Chi-restraints excluded: chain K residue 196 PHE Chi-restraints excluded: chain K residue 237 THR Chi-restraints excluded: chain K residue 260 LEU Chi-restraints excluded: chain K residue 273 LYS Chi-restraints excluded: chain L residue 153 THR Chi-restraints excluded: chain M residue 180 ILE Chi-restraints excluded: chain M residue 224 LEU Chi-restraints excluded: chain M residue 238 GLU Chi-restraints excluded: chain N residue 74 ARG Chi-restraints excluded: chain O residue 152 GLU Chi-restraints excluded: chain O residue 229 MET Chi-restraints excluded: chain P residue 175 ARG Chi-restraints excluded: chain P residue 181 LYS Chi-restraints excluded: chain P residue 182 ARG Chi-restraints excluded: chain P residue 188 GLU Chi-restraints excluded: chain P residue 209 GLU Chi-restraints excluded: chain Q residue 22 GLN Chi-restraints excluded: chain Q residue 59 VAL Chi-restraints excluded: chain Q residue 68 VAL Chi-restraints excluded: chain Q residue 214 MET Chi-restraints excluded: chain Q residue 218 LEU Chi-restraints excluded: chain Q residue 244 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 353 random chunks: chunk 206 optimal weight: 0.9980 chunk 282 optimal weight: 20.0000 chunk 214 optimal weight: 2.9990 chunk 40 optimal weight: 6.9990 chunk 180 optimal weight: 9.9990 chunk 122 optimal weight: 0.5980 chunk 293 optimal weight: 3.9990 chunk 259 optimal weight: 2.9990 chunk 22 optimal weight: 2.9990 chunk 23 optimal weight: 5.9990 chunk 337 optimal weight: 9.9990 overall best weight: 2.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 269 GLN F 213 GLN F 269 GLN G 22 GLN G 206 ASN J 38 GLN J 269 GLN K 206 ASN ** L 269 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 81 GLN Q 77 HIS Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4318 r_free = 0.4318 target = 0.197567 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3920 r_free = 0.3920 target = 0.155270 restraints weight = 29876.379| |-----------------------------------------------------------------------------| r_work (start): 0.3854 rms_B_bonded: 1.42 r_work: 0.3725 rms_B_bonded: 2.24 restraints_weight: 0.5000 r_work: 0.3626 rms_B_bonded: 3.58 restraints_weight: 0.2500 r_work (final): 0.3626 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8184 moved from start: 0.2374 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 30733 Z= 0.124 Angle : 0.502 7.810 41569 Z= 0.272 Chirality : 0.041 0.146 4668 Planarity : 0.004 0.054 5066 Dihedral : 15.480 177.026 4954 Min Nonbonded Distance : 1.907 Molprobity Statistics. All-atom Clashscore : 5.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.85 % Favored : 98.15 % Rotamer: Outliers : 1.66 % Allowed : 15.11 % Favored : 83.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.71 (0.14), residues: 3570 helix: 1.60 (0.11), residues: 2198 sheet: 0.33 (0.31), residues: 210 loop : 0.56 (0.17), residues: 1162 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG N 53 TYR 0.013 0.001 TYR E 115 PHE 0.015 0.001 PHE M 204 TRP 0.020 0.002 TRP M 211 HIS 0.005 0.001 HIS L 77 Details of bonding type rmsd covalent geometry : bond 0.00271 (30733) covalent geometry : angle 0.50211 (41569) hydrogen bonds : bond 0.03999 ( 1619) hydrogen bonds : angle 4.65459 ( 4729) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7140 Ramachandran restraints generated. 3570 Oldfield, 0 Emsley, 3570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7140 Ramachandran restraints generated. 3570 Oldfield, 0 Emsley, 3570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 456 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 404 time to evaluate : 1.165 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: D 40 LYS cc_start: 0.8046 (tptt) cc_final: 0.7610 (ttmt) REVERT: D 74 ARG cc_start: 0.7469 (OUTLIER) cc_final: 0.5961 (ttm170) REVERT: D 116 ARG cc_start: 0.6662 (OUTLIER) cc_final: 0.5719 (mpp-170) REVERT: D 184 GLU cc_start: 0.6542 (tp30) cc_final: 0.5645 (tt0) REVERT: E 38 GLN cc_start: 0.8493 (OUTLIER) cc_final: 0.8191 (tp-100) REVERT: E 140 MET cc_start: 0.9132 (ttm) cc_final: 0.8904 (ttm) REVERT: E 229 MET cc_start: 0.8046 (mmm) cc_final: 0.7771 (mtt) REVERT: E 270 GLU cc_start: 0.7223 (mt-10) cc_final: 0.6529 (mp0) REVERT: F 74 ARG cc_start: 0.8799 (OUTLIER) cc_final: 0.7530 (ppt-90) REVERT: F 202 GLU cc_start: 0.7699 (mm-30) cc_final: 0.7468 (tp30) REVERT: G 181 LYS cc_start: 0.8422 (mtmt) cc_final: 0.8147 (mttm) REVERT: G 217 LYS cc_start: 0.7608 (OUTLIER) cc_final: 0.7257 (mttp) REVERT: G 223 ASN cc_start: 0.7108 (m-40) cc_final: 0.6577 (m110) REVERT: H 202 GLU cc_start: 0.7366 (tp30) cc_final: 0.7162 (tp30) REVERT: H 241 ILE cc_start: 0.8645 (tp) cc_final: 0.8438 (tp) REVERT: H 261 LYS cc_start: 0.7960 (mptt) cc_final: 0.7434 (mptm) REVERT: J 22 GLN cc_start: 0.7704 (mp10) cc_final: 0.6678 (mt0) REVERT: J 76 ARG cc_start: 0.7170 (ttp-170) cc_final: 0.6589 (ptm-80) REVERT: J 78 LYS cc_start: 0.7428 (mmmm) cc_final: 0.7094 (mmmt) REVERT: J 163 ASP cc_start: 0.8342 (m-30) cc_final: 0.8117 (m-30) REVERT: J 196 PHE cc_start: 0.8756 (OUTLIER) cc_final: 0.7505 (m-80) REVERT: J 206 ASN cc_start: 0.8161 (m110) cc_final: 0.7771 (m110) REVERT: K 196 PHE cc_start: 0.9063 (OUTLIER) cc_final: 0.8753 (t80) REVERT: L 37 GLN cc_start: 0.7920 (tp-100) cc_final: 0.7675 (tp40) REVERT: L 175 ARG cc_start: 0.7914 (ttp80) cc_final: 0.7542 (ttm170) REVERT: L 213 GLN cc_start: 0.6833 (mm110) cc_final: 0.6165 (mt0) REVERT: L 238 GLU cc_start: 0.7574 (mt-10) cc_final: 0.6689 (tm-30) REVERT: M 37 GLN cc_start: 0.7401 (tp40) cc_final: 0.7039 (tp40) REVERT: M 184 GLU cc_start: 0.7742 (tt0) cc_final: 0.7312 (pt0) REVERT: M 214 MET cc_start: 0.7799 (pmt) cc_final: 0.7384 (pmm) REVERT: M 269 GLN cc_start: 0.6163 (mt0) cc_final: 0.5473 (mm-40) REVERT: N 74 ARG cc_start: 0.8015 (OUTLIER) cc_final: 0.7266 (ttt-90) REVERT: N 131 GLU cc_start: 0.8050 (tt0) cc_final: 0.7709 (tm-30) REVERT: N 246 GLU cc_start: 0.6643 (mt-10) cc_final: 0.6191 (tp30) REVERT: O 38 GLN cc_start: 0.7446 (tp40) cc_final: 0.7146 (tt0) REVERT: O 74 ARG cc_start: 0.8386 (OUTLIER) cc_final: 0.7654 (ptt90) REVERT: O 210 MET cc_start: 0.6528 (mtp) cc_final: 0.6120 (mtt) REVERT: O 229 MET cc_start: 0.5600 (OUTLIER) cc_final: 0.4938 (mtp) REVERT: O 238 GLU cc_start: 0.7480 (tm-30) cc_final: 0.6751 (tm-30) REVERT: O 273 LYS cc_start: 0.7559 (tttp) cc_final: 0.6939 (mtmt) REVERT: O 274 GLU cc_start: 0.7499 (tt0) cc_final: 0.6753 (tp30) REVERT: P 182 ARG cc_start: 0.6726 (OUTLIER) cc_final: 0.5807 (mtp180) REVERT: Q 22 GLN cc_start: 0.2535 (OUTLIER) cc_final: 0.1921 (pt0) REVERT: Q 94 ILE cc_start: 0.7216 (pt) cc_final: 0.6937 (pt) REVERT: Q 143 ILE cc_start: 0.6633 (mt) cc_final: 0.6339 (mt) REVERT: Q 214 MET cc_start: 0.3215 (OUTLIER) cc_final: 0.2697 (mtm) REVERT: Q 229 MET cc_start: 0.2467 (mpt) cc_final: 0.1267 (tpp) outliers start: 52 outliers final: 27 residues processed: 434 average time/residue: 1.0092 time to fit residues: 492.3893 Evaluate side-chains 421 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 381 time to evaluate : 1.250 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 74 ARG Chi-restraints excluded: chain D residue 116 ARG Chi-restraints excluded: chain D residue 139 GLU Chi-restraints excluded: chain D residue 196 PHE Chi-restraints excluded: chain D residue 232 ILE Chi-restraints excluded: chain E residue 38 GLN Chi-restraints excluded: chain E residue 153 THR Chi-restraints excluded: chain E residue 200 SER Chi-restraints excluded: chain F residue 74 ARG Chi-restraints excluded: chain G residue 71 ASP Chi-restraints excluded: chain G residue 121 THR Chi-restraints excluded: chain G residue 196 PHE Chi-restraints excluded: chain G residue 217 LYS Chi-restraints excluded: chain H residue 228 GLU Chi-restraints excluded: chain H residue 237 THR Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 78 LYS Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain J residue 196 PHE Chi-restraints excluded: chain J residue 218 LEU Chi-restraints excluded: chain J residue 273 LYS Chi-restraints excluded: chain K residue 196 PHE Chi-restraints excluded: chain K residue 237 THR Chi-restraints excluded: chain K residue 260 LEU Chi-restraints excluded: chain L residue 153 THR Chi-restraints excluded: chain M residue 180 ILE Chi-restraints excluded: chain M residue 224 LEU Chi-restraints excluded: chain N residue 74 ARG Chi-restraints excluded: chain O residue 74 ARG Chi-restraints excluded: chain O residue 82 GLU Chi-restraints excluded: chain O residue 229 MET Chi-restraints excluded: chain P residue 182 ARG Chi-restraints excluded: chain P residue 188 GLU Chi-restraints excluded: chain P residue 209 GLU Chi-restraints excluded: chain Q residue 22 GLN Chi-restraints excluded: chain Q residue 59 VAL Chi-restraints excluded: chain Q residue 68 VAL Chi-restraints excluded: chain Q residue 214 MET Chi-restraints excluded: chain Q residue 218 LEU Chi-restraints excluded: chain Q residue 244 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 353 random chunks: chunk 193 optimal weight: 9.9990 chunk 108 optimal weight: 0.9990 chunk 245 optimal weight: 10.0000 chunk 187 optimal weight: 5.9990 chunk 42 optimal weight: 9.9990 chunk 215 optimal weight: 9.9990 chunk 79 optimal weight: 1.9990 chunk 239 optimal weight: 0.9980 chunk 136 optimal weight: 2.9990 chunk 168 optimal weight: 5.9990 chunk 192 optimal weight: 10.0000 overall best weight: 2.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 269 GLN F 213 GLN F 269 GLN G 22 GLN G 206 ASN J 38 GLN J 269 GLN K 206 ASN ** L 269 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 77 HIS Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4313 r_free = 0.4313 target = 0.197054 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3910 r_free = 0.3910 target = 0.154407 restraints weight = 29692.015| |-----------------------------------------------------------------------------| r_work (start): 0.3876 rms_B_bonded: 1.45 r_work: 0.3744 rms_B_bonded: 2.32 restraints_weight: 0.5000 r_work: 0.3644 rms_B_bonded: 3.72 restraints_weight: 0.2500 r_work (final): 0.3644 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8211 moved from start: 0.2380 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 30733 Z= 0.136 Angle : 0.518 8.691 41569 Z= 0.280 Chirality : 0.042 0.149 4668 Planarity : 0.004 0.053 5066 Dihedral : 15.534 176.899 4954 Min Nonbonded Distance : 1.887 Molprobity Statistics. All-atom Clashscore : 5.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.88 % Favored : 98.12 % Rotamer: Outliers : 1.37 % Allowed : 15.56 % Favored : 83.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.69 (0.14), residues: 3570 helix: 1.60 (0.11), residues: 2198 sheet: 0.33 (0.31), residues: 210 loop : 0.53 (0.17), residues: 1162 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG O 175 TYR 0.014 0.001 TYR O 75 PHE 0.014 0.001 PHE M 204 TRP 0.024 0.002 TRP M 211 HIS 0.005 0.001 HIS I 77 Details of bonding type rmsd covalent geometry : bond 0.00302 (30733) covalent geometry : angle 0.51845 (41569) hydrogen bonds : bond 0.04168 ( 1619) hydrogen bonds : angle 4.66111 ( 4729) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7140 Ramachandran restraints generated. 3570 Oldfield, 0 Emsley, 3570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7140 Ramachandran restraints generated. 3570 Oldfield, 0 Emsley, 3570 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 437 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 394 time to evaluate : 1.305 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: D 40 LYS cc_start: 0.8079 (tptt) cc_final: 0.7688 (ttmt) REVERT: D 74 ARG cc_start: 0.7536 (OUTLIER) cc_final: 0.6023 (ttm170) REVERT: D 116 ARG cc_start: 0.6684 (OUTLIER) cc_final: 0.5670 (mpp-170) REVERT: D 184 GLU cc_start: 0.6588 (tp30) cc_final: 0.5679 (tt0) REVERT: E 140 MET cc_start: 0.9142 (ttm) cc_final: 0.8876 (ttm) REVERT: E 227 LYS cc_start: 0.7306 (ttpp) cc_final: 0.6823 (tptp) REVERT: E 270 GLU cc_start: 0.7265 (mt-10) cc_final: 0.6578 (mp0) REVERT: F 74 ARG cc_start: 0.8788 (OUTLIER) cc_final: 0.7581 (ppt-90) REVERT: F 202 GLU cc_start: 0.7738 (mm-30) cc_final: 0.7509 (tp30) REVERT: G 181 LYS cc_start: 0.8420 (mtmt) cc_final: 0.8160 (mttm) REVERT: G 217 LYS cc_start: 0.7630 (OUTLIER) cc_final: 0.7289 (mttp) REVERT: G 223 ASN cc_start: 0.7153 (m-40) cc_final: 0.6647 (m110) REVERT: H 241 ILE cc_start: 0.8664 (tp) cc_final: 0.8452 (tp) REVERT: H 261 LYS cc_start: 0.7955 (mptt) cc_final: 0.7470 (mptm) REVERT: J 22 GLN cc_start: 0.7740 (OUTLIER) cc_final: 0.6700 (mt0) REVERT: J 76 ARG cc_start: 0.7200 (ttp-170) cc_final: 0.6654 (ptm-80) REVERT: J 78 LYS cc_start: 0.7468 (mmmm) cc_final: 0.7144 (mmmt) REVERT: J 163 ASP cc_start: 0.8338 (m-30) cc_final: 0.8089 (m-30) REVERT: J 196 PHE cc_start: 0.8739 (OUTLIER) cc_final: 0.7565 (m-80) REVERT: J 206 ASN cc_start: 0.8183 (m110) cc_final: 0.7830 (m110) REVERT: K 99 LYS cc_start: 0.8650 (mttp) cc_final: 0.8068 (mmpt) REVERT: K 196 PHE cc_start: 0.9056 (OUTLIER) cc_final: 0.8749 (t80) REVERT: L 37 GLN cc_start: 0.7950 (tp-100) cc_final: 0.7720 (tp40) REVERT: L 175 ARG cc_start: 0.7955 (ttp80) cc_final: 0.7603 (ttm170) REVERT: L 213 GLN cc_start: 0.6904 (mm110) cc_final: 0.6189 (mt0) REVERT: L 238 GLU cc_start: 0.7597 (mt-10) cc_final: 0.6719 (tm-30) REVERT: M 37 GLN cc_start: 0.7449 (tp40) cc_final: 0.7095 (tp40) REVERT: M 184 GLU cc_start: 0.7803 (tt0) cc_final: 0.7380 (pt0) REVERT: M 269 GLN cc_start: 0.6346 (mt0) cc_final: 0.6079 (mp10) REVERT: M 270 GLU cc_start: 0.7301 (pt0) cc_final: 0.7049 (pt0) REVERT: M 271 VAL cc_start: 0.7273 (p) cc_final: 0.6900 (t) REVERT: N 74 ARG cc_start: 0.8032 (OUTLIER) cc_final: 0.7354 (ttt-90) REVERT: N 131 GLU cc_start: 0.8111 (tt0) cc_final: 0.7820 (tm-30) REVERT: N 246 GLU cc_start: 0.6676 (mt-10) cc_final: 0.6218 (tp30) REVERT: O 38 GLN cc_start: 0.7447 (tp40) cc_final: 0.7155 (tt0) REVERT: O 74 ARG cc_start: 0.8365 (OUTLIER) cc_final: 0.7645 (ptt90) REVERT: O 210 MET cc_start: 0.6514 (mtp) cc_final: 0.6154 (mtt) REVERT: O 229 MET cc_start: 0.5600 (OUTLIER) cc_final: 0.5022 (mtp) REVERT: O 238 GLU cc_start: 0.7531 (tm-30) cc_final: 0.6813 (tm-30) REVERT: O 273 LYS cc_start: 0.7559 (tttp) cc_final: 0.6949 (mtmt) REVERT: O 274 GLU cc_start: 0.7555 (tt0) cc_final: 0.6821 (tp30) REVERT: P 182 ARG cc_start: 0.6738 (OUTLIER) cc_final: 0.5811 (mtp180) REVERT: Q 22 GLN cc_start: 0.2458 (OUTLIER) cc_final: 0.1876 (pt0) REVERT: Q 94 ILE cc_start: 0.7291 (pt) cc_final: 0.6993 (pt) REVERT: Q 143 ILE cc_start: 0.6657 (mt) cc_final: 0.6348 (mt) REVERT: Q 214 MET cc_start: 0.3265 (OUTLIER) cc_final: 0.2742 (mtm) REVERT: Q 229 MET cc_start: 0.2462 (mpt) cc_final: 0.1272 (tpp) outliers start: 43 outliers final: 25 residues processed: 421 average time/residue: 1.0119 time to fit residues: 478.6249 Evaluate side-chains 424 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 386 time to evaluate : 1.277 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 74 ARG Chi-restraints excluded: chain D residue 116 ARG Chi-restraints excluded: chain D residue 139 GLU Chi-restraints excluded: chain D residue 196 PHE Chi-restraints excluded: chain D residue 232 ILE Chi-restraints excluded: chain E residue 153 THR Chi-restraints excluded: chain E residue 200 SER Chi-restraints excluded: chain F residue 74 ARG Chi-restraints excluded: chain G residue 71 ASP Chi-restraints excluded: chain G residue 121 THR Chi-restraints excluded: chain G residue 196 PHE Chi-restraints excluded: chain G residue 217 LYS Chi-restraints excluded: chain I residue 71 ASP Chi-restraints excluded: chain I residue 78 LYS Chi-restraints excluded: chain I residue 118 THR Chi-restraints excluded: chain J residue 22 GLN Chi-restraints excluded: chain J residue 196 PHE Chi-restraints excluded: chain J residue 218 LEU Chi-restraints excluded: chain J residue 273 LYS Chi-restraints excluded: chain K residue 196 PHE Chi-restraints excluded: chain K residue 237 THR Chi-restraints excluded: chain K residue 260 LEU Chi-restraints excluded: chain L residue 153 THR Chi-restraints excluded: chain M residue 180 ILE Chi-restraints excluded: chain M residue 224 LEU Chi-restraints excluded: chain N residue 74 ARG Chi-restraints excluded: chain O residue 74 ARG Chi-restraints excluded: chain O residue 82 GLU Chi-restraints excluded: chain O residue 229 MET Chi-restraints excluded: chain P residue 182 ARG Chi-restraints excluded: chain P residue 188 GLU Chi-restraints excluded: chain P residue 209 GLU Chi-restraints excluded: chain Q residue 22 GLN Chi-restraints excluded: chain Q residue 59 VAL Chi-restraints excluded: chain Q residue 68 VAL Chi-restraints excluded: chain Q residue 214 MET Chi-restraints excluded: chain Q residue 218 LEU Chi-restraints excluded: chain Q residue 244 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 353 random chunks: chunk 236 optimal weight: 0.8980 chunk 143 optimal weight: 3.9990 chunk 177 optimal weight: 8.9990 chunk 203 optimal weight: 4.9990 chunk 54 optimal weight: 0.0170 chunk 216 optimal weight: 3.9990 chunk 245 optimal weight: 5.9990 chunk 274 optimal weight: 10.0000 chunk 90 optimal weight: 5.9990 chunk 92 optimal weight: 20.0000 chunk 63 optimal weight: 7.9990 overall best weight: 2.7824 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 213 GLN F 269 GLN G 22 GLN G 206 ASN J 38 GLN J 269 GLN K 206 ASN ** L 269 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 77 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4311 r_free = 0.4311 target = 0.196893 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3906 r_free = 0.3906 target = 0.154114 restraints weight = 29956.977| |-----------------------------------------------------------------------------| r_work (start): 0.3857 rms_B_bonded: 1.48 r_work: 0.3723 rms_B_bonded: 2.35 restraints_weight: 0.5000 r_work: 0.3621 rms_B_bonded: 3.78 restraints_weight: 0.2500 r_work (final): 0.3621 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8216 moved from start: 0.2407 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 30733 Z= 0.139 Angle : 0.522 9.814 41569 Z= 0.282 Chirality : 0.042 0.154 4668 Planarity : 0.004 0.054 5066 Dihedral : 15.545 177.011 4954 Min Nonbonded Distance : 1.886 Molprobity Statistics. All-atom Clashscore : 5.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.88 % Favored : 98.12 % Rotamer: Outliers : 1.56 % Allowed : 15.56 % Favored : 82.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.66 (0.14), residues: 3570 helix: 1.59 (0.11), residues: 2198 sheet: 0.27 (0.32), residues: 238 loop : 0.48 (0.17), residues: 1134 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG O 175 TYR 0.016 0.001 TYR O 75 PHE 0.014 0.001 PHE M 204 TRP 0.030 0.002 TRP M 211 HIS 0.005 0.001 HIS I 77 Details of bonding type rmsd covalent geometry : bond 0.00311 (30733) covalent geometry : angle 0.52168 (41569) hydrogen bonds : bond 0.04187 ( 1619) hydrogen bonds : angle 4.66814 ( 4729) =============================================================================== Job complete usr+sys time: 17996.13 seconds wall clock time: 305 minutes 22.14 seconds (18322.14 seconds total)