Starting phenix.real_space_refine on Wed May 28 05:25:07 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8rku_19283/05_2025/8rku_19283.cif Found real_map, /net/cci-nas-00/data/ceres_data/8rku_19283/05_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 { real_map_files = "/net/cci-nas-00/data/ceres_data/8rku_19283/05_2025/8rku_19283.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8rku_19283/05_2025/8rku_19283.map" model { file = "/net/cci-nas-00/data/ceres_data/8rku_19283/05_2025/8rku_19283.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8rku_19283/05_2025/8rku_19283.cif" } resolution = 2.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- 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): 0.09s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/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: 17.91, per 1000 atoms: 0.58 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: 7.48 Conformation dependent library (CDL) restraints added in 3.4 seconds 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: 11.35 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: 10.24 Time building geometry restraints manager: 8.70 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: 2.090 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 1.290 Check model and map are aligned: 0.230 Set scattering table: 0.290 Process input model: 71.780 Find NCS groups from input model: 1.940 Set up NCS constraints: 0.180 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:10.850 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 88.670 ------------------------------------------------------------------------------- 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 (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.04 (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 TRP 0.037 0.004 TRP M 45 HIS 0.011 0.002 HIS I 77 PHE 0.019 0.002 PHE J 190 TYR 0.028 0.005 TYR P 240 ARG 0.029 0.004 ARG M 158 Details of bonding type rmsd hydrogen bonds : bond 0.18215 ( 1619) hydrogen bonds : angle 7.22393 ( 4729) covalent geometry : bond 0.00571 (30733) covalent geometry : angle 0.81168 (41569) *********************** 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 : 3.563 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: 0.5931 (tt0) REVERT: D 185 GLN cc_start: 0.6446 (tp40) cc_final: 0.6036 (mm-40) REVERT: D 189 ARG cc_start: 0.7051 (ptp-110) cc_final: 0.6707 (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 227 LYS cc_start: 0.7292 (ttpp) cc_final: 0.7013 (ttmm) REVERT: E 231 ARG cc_start: 0.7772 (ttp80) cc_final: 0.7034 (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: 0.7469 (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: 0.7441 (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: 0.6858 (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: 0.7898 (ttp80) REVERT: K 231 ARG cc_start: 0.7212 (tmm160) cc_final: 0.6794 (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: 0.7416 (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: 0.6746 (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: 0.6484 (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: 2.0286 time to fit residues: 1307.5766 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 : 3.563 ------------------------------------------------------------------------------- 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 298 optimal weight: 20.0000 chunk 267 optimal weight: 6.9990 chunk 148 optimal weight: 4.9990 chunk 91 optimal weight: 7.9990 chunk 180 optimal weight: 9.9990 chunk 142 optimal weight: 7.9990 chunk 276 optimal weight: 20.0000 chunk 107 optimal weight: 0.8980 chunk 168 optimal weight: 6.9990 chunk 205 optimal weight: 1.9990 chunk 320 optimal weight: 20.0000 overall best weight: 4.3788 ------------------------------------------------------------------------------- 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 Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4311 r_free = 0.4311 target = 0.196909 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3884 r_free = 0.3884 target = 0.152285 restraints weight = 29732.276| |-----------------------------------------------------------------------------| r_work (start): 0.3840 rms_B_bonded: 1.64 r_work: 0.3693 rms_B_bonded: 2.53 restraints_weight: 0.5000 r_work: 0.3588 rms_B_bonded: 4.04 restraints_weight: 0.2500 r_work (final): 0.3588 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8249 moved from start: 0.1442 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 30733 Z= 0.194 Angle : 0.635 8.376 41569 Z= 0.345 Chirality : 0.046 0.167 4668 Planarity : 0.005 0.048 5066 Dihedral : 16.049 178.724 4966 Min Nonbonded Distance : 1.762 Molprobity Statistics. All-atom Clashscore : 4.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.04 % Favored : 98.96 % Rotamer: Outliers : 1.69 % Allowed : 9.28 % Favored : 89.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.78 (0.13), residues: 3570 helix: 0.71 (0.11), residues: 2198 sheet: 0.17 (0.29), residues: 210 loop : 0.52 (0.17), residues: 1162 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.003 TRP M 45 HIS 0.009 0.002 HIS I 77 PHE 0.013 0.002 PHE J 190 TYR 0.018 0.002 TYR O 75 ARG 0.007 0.001 ARG M 175 Details of bonding type rmsd hydrogen bonds : bond 0.05388 ( 1619) hydrogen bonds : angle 5.01920 ( 4729) covalent geometry : bond 0.00442 (30733) covalent geometry : angle 0.63505 (41569) *********************** 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 494 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 441 time to evaluate : 3.358 Fit side-chains revert: symmetry clash REVERT: D 184 GLU cc_start: 0.6528 (tp30) cc_final: 0.5688 (tt0) REVERT: D 189 ARG cc_start: 0.6888 (ptp-110) cc_final: 0.6473 (ptp90) REVERT: D 214 MET cc_start: 0.7570 (mtm) cc_final: 0.7348 (mtm) REVERT: E 38 GLN cc_start: 0.8483 (OUTLIER) cc_final: 0.8159 (tp-100) REVERT: E 140 MET cc_start: 0.9156 (ttm) cc_final: 0.8831 (ttm) REVERT: E 227 LYS cc_start: 0.6857 (ttpp) cc_final: 0.6345 (tptp) REVERT: F 131 GLU cc_start: 0.8005 (mm-30) cc_final: 0.7803 (mm-30) REVERT: F 202 GLU cc_start: 0.7791 (mm-30) cc_final: 0.7533 (mm-30) REVERT: G 217 LYS cc_start: 0.7585 (OUTLIER) cc_final: 0.7270 (mtmp) REVERT: G 223 ASN cc_start: 0.7189 (m-40) cc_final: 0.6655 (m-40) REVERT: G 269 GLN cc_start: 0.7564 (mm110) cc_final: 0.7059 (mt0) REVERT: G 270 GLU cc_start: 0.7894 (tt0) cc_final: 0.7683 (tt0) REVERT: H 202 GLU cc_start: 0.7531 (tp30) cc_final: 0.7304 (tp30) REVERT: H 261 LYS cc_start: 0.7876 (mptt) cc_final: 0.7397 (mmtm) REVERT: I 231 ARG cc_start: 0.7724 (ttp-170) cc_final: 0.7506 (ttp80) REVERT: J 76 ARG cc_start: 0.7196 (ttp-170) cc_final: 0.6639 (ptm-80) REVERT: J 196 PHE cc_start: 0.8755 (OUTLIER) cc_final: 0.7467 (m-80) REVERT: J 206 ASN cc_start: 0.8223 (m110) cc_final: 0.7742 (m110) REVERT: J 227 LYS cc_start: 0.7299 (tmmt) cc_final: 0.7098 (tmmt) REVERT: J 269 GLN cc_start: 0.7322 (mt0) cc_final: 0.7108 (mt0) REVERT: K 22 GLN cc_start: 0.7439 (mp10) cc_final: 0.7090 (mm-40) REVERT: K 225 LYS cc_start: 0.7090 (ttpm) cc_final: 0.6487 (tttm) REVERT: L 37 GLN cc_start: 0.8029 (tp-100) cc_final: 0.7801 (tp40) REVERT: L 175 ARG cc_start: 0.7978 (ttp80) cc_final: 0.7605 (ttm170) REVERT: L 210 MET cc_start: 0.7018 (ttp) cc_final: 0.6636 (ttp) REVERT: L 246 GLU cc_start: 0.7337 (mt-10) cc_final: 0.7127 (mp0) REVERT: M 37 GLN cc_start: 0.7414 (tp40) cc_final: 0.6982 (tp40) REVERT: M 184 GLU cc_start: 0.7776 (tt0) cc_final: 0.7444 (pt0) REVERT: M 205 LYS cc_start: 0.7421 (mtpp) cc_final: 0.7201 (mtpp) REVERT: N 74 ARG cc_start: 0.8215 (OUTLIER) cc_final: 0.8004 (ttt-90) REVERT: N 116 ARG cc_start: 0.8337 (mmp-170) cc_final: 0.8081 (mmp-170) REVERT: N 131 GLU cc_start: 0.8276 (tt0) cc_final: 0.7934 (tm-30) REVERT: N 181 LYS cc_start: 0.8057 (OUTLIER) cc_final: 0.7743 (mtmt) REVERT: N 182 ARG cc_start: 0.7636 (OUTLIER) cc_final: 0.7355 (mtp180) REVERT: N 229 MET cc_start: 0.3587 (OUTLIER) cc_final: 0.2810 (mmt) REVERT: O 37 GLN cc_start: 0.7500 (mm-40) cc_final: 0.7138 (tm130) REVERT: O 38 GLN cc_start: 0.7560 (tp40) cc_final: 0.7269 (tt0) REVERT: O 78 LYS cc_start: 0.6730 (pttt) cc_final: 0.6286 (mttm) REVERT: O 191 ARG cc_start: 0.8195 (mtt-85) cc_final: 0.7955 (mtp85) REVERT: O 210 MET cc_start: 0.6444 (mtp) cc_final: 0.6110 (mtp) REVERT: O 269 GLN cc_start: 0.6631 (tp40) cc_final: 0.6400 (tp40) REVERT: O 274 GLU cc_start: 0.7516 (tt0) cc_final: 0.7095 (tt0) REVERT: P 182 ARG cc_start: 0.6779 (OUTLIER) cc_final: 0.5935 (mtp180) REVERT: Q 40 LYS cc_start: 0.6134 (ttpp) cc_final: 0.5835 (tttt) REVERT: Q 44 ASP cc_start: 0.5985 (OUTLIER) cc_final: 0.5776 (m-30) REVERT: Q 94 ILE cc_start: 0.7233 (pt) cc_final: 0.7020 (pt) REVERT: Q 143 ILE cc_start: 0.6671 (mt) cc_final: 0.6373 (mt) REVERT: Q 229 MET cc_start: 0.2592 (mpt) cc_final: 0.1503 (tpp) outliers start: 53 outliers final: 14 residues processed: 469 average time/residue: 2.0170 time to fit residues: 1062.6574 Evaluate side-chains 409 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 386 time to evaluate : 3.520 ------------------------------------------------------------------------------- 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 78 LYS Chi-restraints excluded: chain I residue 267 VAL Chi-restraints excluded: chain J residue 196 PHE Chi-restraints excluded: chain K residue 227 LYS Chi-restraints excluded: chain K residue 260 LEU 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 66 optimal weight: 0.9990 chunk 118 optimal weight: 7.9990 chunk 132 optimal weight: 2.9990 chunk 162 optimal weight: 2.9990 chunk 218 optimal weight: 0.9990 chunk 77 optimal weight: 7.9990 chunk 286 optimal weight: 3.9990 chunk 85 optimal weight: 8.9990 chunk 342 optimal weight: 9.9990 chunk 43 optimal weight: 10.0000 chunk 191 optimal weight: 5.9990 overall best weight: 2.3990 ------------------------------------------------------------------------------- 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 = 0.4336 r_free = 0.4336 target = 0.199104 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3935 r_free = 0.3935 target = 0.156605 restraints weight = 29870.297| |-----------------------------------------------------------------------------| r_work (start): 0.3822 rms_B_bonded: 1.46 r_work: 0.3692 rms_B_bonded: 2.25 restraints_weight: 0.5000 r_work: 0.3589 rms_B_bonded: 3.57 restraints_weight: 0.2500 r_work (final): 0.3589 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8178 moved from start: 0.1826 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 30733 Z= 0.134 Angle : 0.523 7.848 41569 Z= 0.286 Chirality : 0.042 0.143 4668 Planarity : 0.004 0.045 5066 Dihedral : 15.794 175.994 4955 Min Nonbonded Distance : 1.900 Molprobity Statistics. All-atom Clashscore : 4.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.43 % Favored : 98.57 % Rotamer: Outliers : 1.88 % Allowed : 10.71 % Favored : 87.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.44 (0.14), residues: 3570 helix: 1.30 (0.11), residues: 2198 sheet: 0.22 (0.29), residues: 210 loop : 0.67 (0.17), residues: 1162 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP G 45 HIS 0.006 0.001 HIS L 77 PHE 0.012 0.001 PHE M 204 TYR 0.015 0.001 TYR E 115 ARG 0.008 0.000 ARG O 175 Details of bonding type rmsd hydrogen bonds : bond 0.04527 ( 1619) hydrogen bonds : angle 4.77227 ( 4729) covalent geometry : bond 0.00292 (30733) covalent geometry : angle 0.52262 (41569) *********************** 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 483 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 424 time to evaluate : 3.294 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: D 40 LYS cc_start: 0.8043 (tptt) cc_final: 0.7522 (ttmt) REVERT: D 184 GLU cc_start: 0.6593 (tp30) cc_final: 0.5681 (tt0) REVERT: D 189 ARG cc_start: 0.6835 (ptp-110) cc_final: 0.6412 (ptp90) REVERT: D 214 MET cc_start: 0.7473 (mtm) cc_final: 0.7210 (mtm) REVERT: E 38 GLN cc_start: 0.8503 (OUTLIER) cc_final: 0.8171 (tp-100) REVERT: E 140 MET cc_start: 0.9120 (ttm) cc_final: 0.8889 (ttm) REVERT: E 225 LYS cc_start: 0.6496 (ttpp) cc_final: 0.6215 (tptt) REVERT: E 227 LYS cc_start: 0.6946 (ttpp) cc_final: 0.6457 (tptp) REVERT: E 229 MET cc_start: 0.7581 (mmm) cc_final: 0.7199 (mmm) REVERT: F 131 GLU cc_start: 0.7900 (mm-30) cc_final: 0.7672 (mm-30) REVERT: F 202 GLU cc_start: 0.7783 (mm-30) cc_final: 0.7474 (tp30) REVERT: G 181 LYS cc_start: 0.8395 (mtmt) cc_final: 0.8091 (mttm) REVERT: G 223 ASN cc_start: 0.7107 (m-40) cc_final: 0.6557 (m-40) REVERT: G 269 GLN cc_start: 0.7453 (mm110) cc_final: 0.6898 (mt0) REVERT: H 202 GLU cc_start: 0.7414 (tp30) cc_final: 0.7182 (tp30) REVERT: H 261 LYS cc_start: 0.7942 (mptt) cc_final: 0.7358 (mptm) REVERT: J 196 PHE cc_start: 0.8749 (OUTLIER) cc_final: 0.7525 (m-80) REVERT: J 206 ASN cc_start: 0.8194 (m110) cc_final: 0.7758 (m110) REVERT: J 269 GLN cc_start: 0.7316 (mt0) cc_final: 0.7098 (mt0) REVERT: K 22 GLN cc_start: 0.7407 (mp10) cc_final: 0.7001 (mm-40) REVERT: K 61 GLU cc_start: 0.8634 (mt-10) cc_final: 0.7655 (mp0) REVERT: K 196 PHE cc_start: 0.9096 (OUTLIER) cc_final: 0.8721 (t80) REVERT: K 221 SER cc_start: 0.7563 (m) cc_final: 0.7284 (p) REVERT: K 225 LYS cc_start: 0.6970 (ttpm) cc_final: 0.6623 (ttmt) REVERT: L 37 GLN cc_start: 0.7935 (tp-100) cc_final: 0.7646 (tp40) REVERT: L 149 LEU cc_start: 0.8667 (OUTLIER) cc_final: 0.8386 (mp) REVERT: L 175 ARG cc_start: 0.7916 (ttp80) cc_final: 0.7549 (ttm170) REVERT: L 210 MET cc_start: 0.7050 (ttp) cc_final: 0.6678 (ttp) REVERT: L 246 GLU cc_start: 0.7280 (mt-10) cc_final: 0.7060 (mp0) REVERT: M 37 GLN cc_start: 0.7310 (tp40) cc_final: 0.6891 (tp40) REVERT: M 175 ARG cc_start: 0.7393 (ttt180) cc_final: 0.7140 (ttt180) REVERT: M 184 GLU cc_start: 0.7710 (tt0) cc_final: 0.7287 (pt0) REVERT: M 205 LYS cc_start: 0.7378 (mtpp) cc_final: 0.7136 (mtpp) REVERT: M 211 TRP cc_start: 0.7219 (t-100) cc_final: 0.6986 (t-100) REVERT: N 27 ARG cc_start: 0.5423 (OUTLIER) cc_final: 0.5212 (ptm-80) REVERT: N 116 ARG cc_start: 0.8248 (mmp-170) cc_final: 0.7977 (mmp-170) REVERT: N 131 GLU cc_start: 0.8050 (tt0) cc_final: 0.7709 (tm-30) REVERT: N 181 LYS cc_start: 0.7975 (OUTLIER) cc_final: 0.7587 (mtmt) REVERT: N 229 MET cc_start: 0.3601 (OUTLIER) cc_final: 0.2830 (mmt) REVERT: O 37 GLN cc_start: 0.7334 (mm-40) cc_final: 0.7084 (tm130) REVERT: O 38 GLN cc_start: 0.7438 (tp40) cc_final: 0.7142 (tt0) REVERT: O 71 ASP cc_start: 0.7943 (OUTLIER) cc_final: 0.7288 (t70) REVERT: O 75 TYR cc_start: 0.7503 (m-80) cc_final: 0.6851 (m-80) REVERT: O 78 LYS cc_start: 0.6624 (pttt) cc_final: 0.6143 (mttm) REVERT: O 152 GLU cc_start: 0.8315 (OUTLIER) cc_final: 0.7957 (pt0) REVERT: O 210 MET cc_start: 0.6451 (mtp) cc_final: 0.6200 (mtp) REVERT: O 273 LYS cc_start: 0.7611 (tttp) cc_final: 0.7295 (ttpt) REVERT: O 274 GLU cc_start: 0.7513 (tt0) cc_final: 0.7005 (tt0) REVERT: P 182 ARG cc_start: 0.6778 (OUTLIER) cc_final: 0.5917 (mtp180) REVERT: Q 40 LYS cc_start: 0.6115 (ttpp) cc_final: 0.5770 (tttt) REVERT: Q 94 ILE cc_start: 0.7164 (pt) cc_final: 0.6914 (pt) REVERT: Q 143 ILE cc_start: 0.6528 (mt) cc_final: 0.6261 (mt) REVERT: Q 214 MET cc_start: 0.2696 (mpt) cc_final: 0.0738 (tpt) REVERT: Q 229 MET cc_start: 0.2546 (mpt) cc_final: 0.1373 (tpp) outliers start: 59 outliers final: 16 residues processed: 462 average time/residue: 1.9780 time to fit residues: 1030.8294 Evaluate side-chains 410 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 384 time to evaluate : 3.321 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 196 PHE Chi-restraints excluded: chain D residue 227 LYS 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 H 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 196 PHE Chi-restraints excluded: chain J residue 273 LYS Chi-restraints excluded: chain K residue 196 PHE 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 N residue 27 ARG 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 O residue 152 GLU 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 24 optimal weight: 9.9990 chunk 221 optimal weight: 20.0000 chunk 129 optimal weight: 10.0000 chunk 271 optimal weight: 5.9990 chunk 156 optimal weight: 9.9990 chunk 277 optimal weight: 20.0000 chunk 311 optimal weight: 7.9990 chunk 3 optimal weight: 0.0770 chunk 347 optimal weight: 20.0000 chunk 20 optimal weight: 0.7980 chunk 17 optimal weight: 0.9980 overall best weight: 3.1742 ------------------------------------------------------------------------------- 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 38 GLN G 206 ASN I 22 GLN J 22 GLN J 38 GLN K 206 ASN N 81 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4316 r_free = 0.4316 target = 0.197439 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3899 r_free = 0.3899 target = 0.153464 restraints weight = 29828.318| |-----------------------------------------------------------------------------| r_work (start): 0.3878 rms_B_bonded: 1.51 r_work: 0.3735 rms_B_bonded: 2.41 restraints_weight: 0.5000 r_work: 0.3634 rms_B_bonded: 3.87 restraints_weight: 0.2500 r_work (final): 0.3634 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8230 moved from start: 0.1988 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= 0.152 Angle : 0.538 7.756 41569 Z= 0.292 Chirality : 0.043 0.142 4668 Planarity : 0.004 0.048 5066 Dihedral : 15.785 176.204 4954 Min Nonbonded Distance : 1.859 Molprobity Statistics. All-atom Clashscore : 4.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.32 % Favored : 98.68 % Rotamer: Outliers : 2.26 % Allowed : 12.09 % Favored : 85.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.51 (0.14), residues: 3570 helix: 1.39 (0.11), residues: 2198 sheet: 0.20 (0.30), residues: 210 loop : 0.63 (0.18), residues: 1162 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP J 45 HIS 0.008 0.001 HIS L 77 PHE 0.012 0.001 PHE J 125 TYR 0.014 0.001 TYR E 115 ARG 0.008 0.000 ARG N 175 Details of bonding type rmsd hydrogen bonds : bond 0.04587 ( 1619) hydrogen bonds : angle 4.72976 ( 4729) covalent geometry : bond 0.00341 (30733) covalent geometry : angle 0.53825 (41569) *********************** 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 479 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 408 time to evaluate : 3.387 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: D 40 LYS cc_start: 0.8125 (tptt) cc_final: 0.7552 (tmmt) REVERT: D 116 ARG cc_start: 0.6625 (OUTLIER) cc_final: 0.5851 (mpp-170) REVERT: D 184 GLU cc_start: 0.6631 (tp30) cc_final: 0.5721 (tt0) REVERT: D 189 ARG cc_start: 0.6869 (ptp-110) cc_final: 0.6541 (ptp90) REVERT: D 214 MET cc_start: 0.7613 (mtm) cc_final: 0.7347 (mtm) REVERT: E 38 GLN cc_start: 0.8491 (OUTLIER) cc_final: 0.8152 (tp-100) REVERT: E 140 MET cc_start: 0.9148 (ttm) cc_final: 0.8857 (ttm) REVERT: E 225 LYS cc_start: 0.6408 (ttpp) cc_final: 0.6198 (tttp) REVERT: E 227 LYS cc_start: 0.7107 (ttpp) cc_final: 0.6672 (tptp) REVERT: E 229 MET cc_start: 0.7656 (mmm) cc_final: 0.7362 (mmm) REVERT: F 202 GLU cc_start: 0.7753 (mm-30) cc_final: 0.7506 (tp30) REVERT: G 181 LYS cc_start: 0.8434 (mtmt) cc_final: 0.8165 (mttm) REVERT: G 223 ASN cc_start: 0.7173 (m-40) cc_final: 0.6630 (m-40) REVERT: H 261 LYS cc_start: 0.7981 (mptt) cc_final: 0.7445 (mptm) REVERT: I 33 ILE cc_start: 0.8744 (OUTLIER) cc_final: 0.8427 (mm) REVERT: J 22 GLN cc_start: 0.7647 (OUTLIER) cc_final: 0.7411 (tp40) REVERT: J 76 ARG cc_start: 0.7346 (ttp-170) cc_final: 0.6814 (ptm-80) REVERT: J 196 PHE cc_start: 0.8751 (OUTLIER) cc_final: 0.7565 (m-80) REVERT: J 206 ASN cc_start: 0.8237 (m110) cc_final: 0.7851 (m110) REVERT: J 269 GLN cc_start: 0.7370 (mt0) cc_final: 0.7150 (mt0) REVERT: K 196 PHE cc_start: 0.9093 (OUTLIER) cc_final: 0.8774 (t80) REVERT: K 221 SER cc_start: 0.7595 (m) cc_final: 0.7342 (p) REVERT: K 225 LYS cc_start: 0.6940 (ttpm) cc_final: 0.6620 (ttmt) REVERT: L 37 GLN cc_start: 0.7960 (tp-100) cc_final: 0.7678 (tp40) REVERT: L 149 LEU cc_start: 0.8663 (OUTLIER) cc_final: 0.8330 (mp) REVERT: L 175 ARG cc_start: 0.7953 (ttp80) cc_final: 0.7604 (ttm170) REVERT: M 37 GLN cc_start: 0.7353 (tp40) cc_final: 0.6976 (tp40) REVERT: M 175 ARG cc_start: 0.7498 (ttt180) cc_final: 0.7279 (ttt180) REVERT: M 184 GLU cc_start: 0.7761 (tt0) cc_final: 0.7330 (pt0) REVERT: M 205 LYS cc_start: 0.7393 (mtpp) cc_final: 0.7183 (mtpp) REVERT: M 211 TRP cc_start: 0.7238 (t-100) cc_final: 0.6946 (t-100) REVERT: M 270 GLU cc_start: 0.7307 (pt0) cc_final: 0.7065 (pt0) REVERT: N 27 ARG cc_start: 0.5565 (OUTLIER) cc_final: 0.5354 (ptm-80) REVERT: N 74 ARG cc_start: 0.8015 (OUTLIER) cc_final: 0.7339 (ttt-90) REVERT: N 131 GLU cc_start: 0.8155 (tt0) cc_final: 0.7856 (tm-30) REVERT: O 38 GLN cc_start: 0.7488 (tp40) cc_final: 0.7227 (tt0) REVERT: O 71 ASP cc_start: 0.7933 (OUTLIER) cc_final: 0.7699 (t70) REVERT: O 78 LYS cc_start: 0.6656 (pttt) cc_final: 0.6190 (mttm) REVERT: O 152 GLU cc_start: 0.8350 (OUTLIER) cc_final: 0.8034 (pt0) REVERT: O 229 MET cc_start: 0.5686 (OUTLIER) cc_final: 0.5121 (mtp) REVERT: O 273 LYS cc_start: 0.7548 (tttp) cc_final: 0.7324 (ttpt) REVERT: O 274 GLU cc_start: 0.7526 (tt0) cc_final: 0.7035 (tt0) REVERT: P 175 ARG cc_start: 0.6607 (OUTLIER) cc_final: 0.6131 (ttt-90) REVERT: P 182 ARG cc_start: 0.6827 (OUTLIER) cc_final: 0.5938 (mtp180) REVERT: Q 22 GLN cc_start: 0.2461 (OUTLIER) cc_final: 0.1957 (pt0) REVERT: Q 94 ILE cc_start: 0.7242 (pt) cc_final: 0.6975 (pt) REVERT: Q 143 ILE cc_start: 0.6654 (mt) cc_final: 0.6350 (mt) REVERT: Q 187 LEU cc_start: 0.7523 (OUTLIER) cc_final: 0.7315 (tp) REVERT: Q 214 MET cc_start: 0.2761 (mpt) cc_final: 0.0755 (tpt) REVERT: Q 229 MET cc_start: 0.2544 (mpt) cc_final: 0.1374 (tpp) outliers start: 71 outliers final: 24 residues processed: 451 average time/residue: 1.9646 time to fit residues: 996.8717 Evaluate side-chains 416 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 376 time to evaluate : 3.846 ------------------------------------------------------------------------------- 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 227 LYS Chi-restraints excluded: chain D residue 231 ARG Chi-restraints excluded: chain D residue 237 THR 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 33 ILE 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 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 M residue 180 ILE Chi-restraints excluded: chain M residue 208 VAL Chi-restraints excluded: chain N residue 27 ARG Chi-restraints excluded: chain N residue 74 ARG 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 59 VAL Chi-restraints excluded: chain Q residue 68 VAL Chi-restraints excluded: chain Q residue 187 LEU 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 115 optimal weight: 3.9990 chunk 39 optimal weight: 5.9990 chunk 261 optimal weight: 0.5980 chunk 63 optimal weight: 20.0000 chunk 132 optimal weight: 10.0000 chunk 203 optimal weight: 10.0000 chunk 70 optimal weight: 9.9990 chunk 347 optimal weight: 30.0000 chunk 164 optimal weight: 5.9990 chunk 214 optimal weight: 2.9990 chunk 216 optimal weight: 5.9990 overall best weight: 3.9188 ------------------------------------------------------------------------------- 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 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 = 0.4307 r_free = 0.4307 target = 0.196592 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3889 r_free = 0.3889 target = 0.152629 restraints weight = 29746.697| |-----------------------------------------------------------------------------| r_work (start): 0.3870 rms_B_bonded: 1.52 r_work: 0.3724 rms_B_bonded: 2.44 restraints_weight: 0.5000 r_work: 0.3621 rms_B_bonded: 3.90 restraints_weight: 0.2500 r_work (final): 0.3621 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8246 moved from start: 0.2063 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 30733 Z= 0.171 Angle : 0.552 7.733 41569 Z= 0.299 Chirality : 0.044 0.145 4668 Planarity : 0.005 0.048 5066 Dihedral : 15.781 175.792 4954 Min Nonbonded Distance : 1.857 Molprobity Statistics. All-atom Clashscore : 4.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.68 % Favored : 98.32 % Rotamer: Outliers : 2.17 % Allowed : 13.36 % Favored : 84.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.45 (0.14), residues: 3570 helix: 1.37 (0.11), residues: 2198 sheet: 0.18 (0.30), residues: 210 loop : 0.55 (0.17), residues: 1162 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP J 45 HIS 0.008 0.001 HIS L 77 PHE 0.013 0.001 PHE M 204 TYR 0.014 0.002 TYR E 115 ARG 0.008 0.000 ARG O 175 Details of bonding type rmsd hydrogen bonds : bond 0.04730 ( 1619) hydrogen bonds : angle 4.74885 ( 4729) covalent geometry : bond 0.00392 (30733) covalent geometry : angle 0.55167 (41569) *********************** 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: 68 poor density : 391 time to evaluate : 3.627 Fit side-chains revert: symmetry clash REVERT: D 40 LYS cc_start: 0.8132 (tptt) cc_final: 0.7668 (ttmt) REVERT: D 116 ARG cc_start: 0.6659 (OUTLIER) cc_final: 0.5846 (mpp-170) REVERT: D 184 GLU cc_start: 0.6614 (tp30) cc_final: 0.5705 (tt0) REVERT: D 189 ARG cc_start: 0.6851 (ptp-110) cc_final: 0.6510 (ptp90) REVERT: D 214 MET cc_start: 0.7596 (mtm) cc_final: 0.7337 (mtm) REVERT: D 229 MET cc_start: 0.6782 (mmt) cc_final: 0.6270 (mmt) REVERT: E 38 GLN cc_start: 0.8494 (OUTLIER) cc_final: 0.8171 (tp-100) REVERT: E 140 MET cc_start: 0.9150 (ttm) cc_final: 0.8835 (ttm) REVERT: E 225 LYS cc_start: 0.6424 (ttpp) cc_final: 0.6142 (tptt) REVERT: E 227 LYS cc_start: 0.7187 (ttpp) cc_final: 0.6741 (tptp) REVERT: E 229 MET cc_start: 0.7631 (mmm) cc_final: 0.7316 (mmm) REVERT: E 270 GLU cc_start: 0.7367 (mt-10) cc_final: 0.7120 (mt-10) REVERT: F 74 ARG cc_start: 0.8780 (OUTLIER) cc_final: 0.7584 (ppt-90) REVERT: F 202 GLU cc_start: 0.7786 (mm-30) cc_final: 0.7540 (tp30) REVERT: G 181 LYS cc_start: 0.8460 (mtmt) cc_final: 0.8178 (mttm) REVERT: G 217 LYS cc_start: 0.7634 (OUTLIER) cc_final: 0.7305 (mttp) REVERT: G 223 ASN cc_start: 0.7191 (m-40) cc_final: 0.6674 (m-40) REVERT: H 261 LYS cc_start: 0.7955 (mptt) cc_final: 0.7442 (mptm) REVERT: I 33 ILE cc_start: 0.8781 (OUTLIER) cc_final: 0.8448 (mm) REVERT: J 76 ARG cc_start: 0.7353 (ttp-170) cc_final: 0.6811 (ptm-80) REVERT: J 196 PHE cc_start: 0.8755 (OUTLIER) cc_final: 0.7551 (m-80) REVERT: J 206 ASN cc_start: 0.8243 (m110) cc_final: 0.7865 (m110) REVERT: J 269 GLN cc_start: 0.7398 (mt0) cc_final: 0.7186 (mt0) REVERT: K 61 GLU cc_start: 0.8631 (mt-10) cc_final: 0.7720 (mp0) REVERT: K 99 LYS cc_start: 0.8735 (mttp) cc_final: 0.8519 (mppt) REVERT: K 149 LEU cc_start: 0.8675 (OUTLIER) cc_final: 0.8107 (mp) REVERT: K 196 PHE cc_start: 0.9083 (OUTLIER) cc_final: 0.8710 (t80) REVERT: K 225 LYS cc_start: 0.6872 (ttpm) cc_final: 0.6667 (ttmt) REVERT: L 37 GLN cc_start: 0.8016 (tp-100) cc_final: 0.7738 (tp40) REVERT: L 149 LEU cc_start: 0.8676 (OUTLIER) cc_final: 0.8345 (mp) REVERT: L 175 ARG cc_start: 0.7971 (ttp80) cc_final: 0.7617 (ttm170) REVERT: L 213 GLN cc_start: 0.6900 (mm110) cc_final: 0.6269 (mt0) REVERT: M 21 LEU cc_start: 0.6807 (OUTLIER) cc_final: 0.6582 (tp) REVERT: M 37 GLN cc_start: 0.7422 (tp40) cc_final: 0.7029 (tp40) REVERT: M 184 GLU cc_start: 0.7781 (tt0) cc_final: 0.7293 (pt0) REVERT: M 211 TRP cc_start: 0.7239 (t-100) cc_final: 0.6942 (t-100) REVERT: M 270 GLU cc_start: 0.7277 (pt0) cc_final: 0.7010 (pt0) REVERT: N 27 ARG cc_start: 0.5544 (OUTLIER) cc_final: 0.5283 (ptm-80) REVERT: N 74 ARG cc_start: 0.8068 (OUTLIER) cc_final: 0.7358 (ttt-90) REVERT: N 131 GLU cc_start: 0.8189 (tt0) cc_final: 0.7887 (tm-30) REVERT: O 38 GLN cc_start: 0.7466 (tp40) cc_final: 0.7187 (tt0) REVERT: O 75 TYR cc_start: 0.7593 (m-10) cc_final: 0.7303 (m-80) REVERT: O 78 LYS cc_start: 0.6683 (pttt) cc_final: 0.6188 (mttm) REVERT: O 152 GLU cc_start: 0.8372 (OUTLIER) cc_final: 0.8064 (pt0) REVERT: O 210 MET cc_start: 0.6568 (mtp) cc_final: 0.6160 (mtt) REVERT: O 229 MET cc_start: 0.5626 (OUTLIER) cc_final: 0.5083 (mtp) REVERT: O 238 GLU cc_start: 0.7423 (tm-30) cc_final: 0.6899 (tm-30) REVERT: O 273 LYS cc_start: 0.7530 (tttp) cc_final: 0.7318 (ttpt) REVERT: O 274 GLU cc_start: 0.7576 (tt0) cc_final: 0.7074 (tt0) REVERT: P 175 ARG cc_start: 0.6579 (OUTLIER) cc_final: 0.6125 (ttt-90) REVERT: P 182 ARG cc_start: 0.6798 (OUTLIER) cc_final: 0.5920 (mtp180) REVERT: Q 22 GLN cc_start: 0.2544 (OUTLIER) cc_final: 0.1996 (pt0) REVERT: Q 94 ILE cc_start: 0.7280 (pt) cc_final: 0.7011 (pt) REVERT: Q 143 ILE cc_start: 0.6644 (mt) cc_final: 0.6333 (mt) REVERT: Q 187 LEU cc_start: 0.7547 (OUTLIER) cc_final: 0.7343 (tp) REVERT: Q 229 MET cc_start: 0.2534 (mpt) cc_final: 0.1379 (tpp) outliers start: 68 outliers final: 28 residues processed: 433 average time/residue: 2.0108 time to fit residues: 989.6380 Evaluate side-chains 426 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 380 time to evaluate : 3.399 ------------------------------------------------------------------------------- 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 D residue 227 LYS 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 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 196 PHE Chi-restraints excluded: chain G residue 217 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 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 149 LEU Chi-restraints excluded: chain M residue 21 LEU Chi-restraints excluded: chain M residue 180 ILE Chi-restraints excluded: chain M residue 208 VAL Chi-restraints excluded: chain N residue 27 ARG 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 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 59 VAL Chi-restraints excluded: chain Q residue 68 VAL Chi-restraints excluded: chain Q residue 187 LEU 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 234 optimal weight: 2.9990 chunk 113 optimal weight: 9.9990 chunk 230 optimal weight: 0.8980 chunk 260 optimal weight: 0.9990 chunk 43 optimal weight: 5.9990 chunk 28 optimal weight: 2.9990 chunk 47 optimal weight: 5.9990 chunk 344 optimal weight: 5.9990 chunk 271 optimal weight: 4.9990 chunk 106 optimal weight: 0.9990 chunk 165 optimal weight: 10.0000 overall best weight: 1.7788 ------------------------------------------------------------------------------- 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 I 22 GLN J 38 GLN K 206 ASN ** L 269 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4337 r_free = 0.4337 target = 0.199290 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3947 r_free = 0.3947 target = 0.157515 restraints weight = 29910.349| |-----------------------------------------------------------------------------| r_work (start): 0.3846 rms_B_bonded: 1.41 r_work: 0.3715 rms_B_bonded: 2.21 restraints_weight: 0.5000 r_work: 0.3613 rms_B_bonded: 3.52 restraints_weight: 0.2500 r_work (final): 0.3613 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8168 moved from start: 0.2223 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.049 30733 Z= 0.117 Angle : 0.493 7.391 41569 Z= 0.269 Chirality : 0.041 0.141 4668 Planarity : 0.004 0.049 5066 Dihedral : 15.533 176.754 4954 Min Nonbonded Distance : 1.916 Molprobity Statistics. All-atom Clashscore : 4.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.79 % Favored : 98.21 % Rotamer: Outliers : 2.14 % Allowed : 13.87 % Favored : 83.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.71 (0.14), residues: 3570 helix: 1.58 (0.11), residues: 2198 sheet: 0.32 (0.31), residues: 210 loop : 0.63 (0.18), residues: 1162 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP L 45 HIS 0.005 0.001 HIS I 77 PHE 0.012 0.001 PHE M 204 TYR 0.014 0.001 TYR E 115 ARG 0.010 0.000 ARG O 175 Details of bonding type rmsd hydrogen bonds : bond 0.04017 ( 1619) hydrogen bonds : angle 4.65429 ( 4729) covalent geometry : bond 0.00250 (30733) covalent geometry : angle 0.49298 (41569) *********************** 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 484 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 67 poor density : 417 time to evaluate : 3.362 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 40 LYS cc_start: 0.8021 (tptt) cc_final: 0.7571 (ttmt) REVERT: D 95 ARG cc_start: 0.8565 (OUTLIER) cc_final: 0.7586 (ttm170) REVERT: D 116 ARG cc_start: 0.6587 (OUTLIER) cc_final: 0.5741 (mpp-170) REVERT: D 184 GLU cc_start: 0.6570 (tp30) cc_final: 0.5655 (tt0) REVERT: D 189 ARG cc_start: 0.6779 (ptp-110) cc_final: 0.6436 (ptp90) REVERT: D 214 MET cc_start: 0.7500 (mtm) cc_final: 0.7039 (mtp) REVERT: D 229 MET cc_start: 0.6725 (mmt) cc_final: 0.6255 (mmt) REVERT: E 38 GLN cc_start: 0.8493 (OUTLIER) cc_final: 0.8187 (tp-100) REVERT: E 140 MET cc_start: 0.9126 (ttm) cc_final: 0.8890 (ttm) REVERT: E 225 LYS cc_start: 0.6299 (ttpp) cc_final: 0.6049 (tptt) REVERT: E 227 LYS cc_start: 0.7062 (ttpp) cc_final: 0.6614 (tptp) REVERT: E 229 MET cc_start: 0.7589 (mmm) cc_final: 0.7296 (mmm) REVERT: E 238 GLU cc_start: 0.8137 (mt-10) cc_final: 0.7926 (mt-10) REVERT: F 202 GLU cc_start: 0.7695 (mm-30) cc_final: 0.7418 (tp30) REVERT: F 265 LYS cc_start: 0.8182 (OUTLIER) cc_final: 0.7424 (mtmm) REVERT: G 181 LYS cc_start: 0.8421 (mtmt) cc_final: 0.8115 (mttm) REVERT: G 217 LYS cc_start: 0.7592 (OUTLIER) cc_final: 0.7237 (mttp) REVERT: G 223 ASN cc_start: 0.7090 (m-40) cc_final: 0.6526 (m-40) REVERT: H 261 LYS cc_start: 0.7926 (mptt) cc_final: 0.7398 (mptm) REVERT: I 33 ILE cc_start: 0.8709 (OUTLIER) cc_final: 0.8398 (mm) REVERT: J 76 ARG cc_start: 0.7320 (ttp-170) cc_final: 0.6763 (ptm-80) REVERT: J 196 PHE cc_start: 0.8741 (OUTLIER) cc_final: 0.7543 (m-80) REVERT: J 206 ASN cc_start: 0.8190 (m110) cc_final: 0.7764 (m110) REVERT: J 269 GLN cc_start: 0.7282 (mt0) cc_final: 0.7080 (mt0) REVERT: K 61 GLU cc_start: 0.8609 (mt-10) cc_final: 0.7644 (mp0) REVERT: K 196 PHE cc_start: 0.9074 (OUTLIER) cc_final: 0.8720 (t80) REVERT: K 210 MET cc_start: 0.7530 (ttm) cc_final: 0.7306 (mtt) REVERT: K 221 SER cc_start: 0.7632 (m) cc_final: 0.7334 (p) REVERT: L 37 GLN cc_start: 0.7918 (tp-100) cc_final: 0.7662 (tp40) REVERT: L 175 ARG cc_start: 0.7891 (ttp80) cc_final: 0.7503 (ttm170) REVERT: L 213 GLN cc_start: 0.6780 (mm110) cc_final: 0.6125 (mt0) REVERT: L 238 GLU cc_start: 0.7635 (mt-10) cc_final: 0.6575 (tm-30) REVERT: M 21 LEU cc_start: 0.6756 (OUTLIER) cc_final: 0.6542 (tp) REVERT: M 37 GLN cc_start: 0.7328 (tp40) cc_final: 0.6917 (tp40) REVERT: M 184 GLU cc_start: 0.7673 (tt0) cc_final: 0.7141 (pt0) REVERT: M 211 TRP cc_start: 0.7217 (t-100) cc_final: 0.6914 (t-100) REVERT: M 238 GLU cc_start: 0.7377 (OUTLIER) cc_final: 0.6651 (mm-30) REVERT: N 27 ARG cc_start: 0.5485 (OUTLIER) cc_final: 0.5082 (ptm-80) REVERT: N 74 ARG cc_start: 0.7995 (OUTLIER) cc_final: 0.7226 (ttt-90) REVERT: N 131 GLU cc_start: 0.8042 (tt0) cc_final: 0.7686 (tm-30) REVERT: N 229 MET cc_start: 0.3562 (OUTLIER) cc_final: 0.2719 (mmt) REVERT: O 38 GLN cc_start: 0.7421 (tp40) cc_final: 0.7148 (tt0) REVERT: O 75 TYR cc_start: 0.7584 (m-10) cc_final: 0.7202 (m-80) REVERT: O 78 LYS cc_start: 0.6587 (pttt) cc_final: 0.6089 (mttm) REVERT: O 152 GLU cc_start: 0.8288 (OUTLIER) cc_final: 0.7949 (pt0) REVERT: O 210 MET cc_start: 0.6565 (mtp) cc_final: 0.6049 (mtt) REVERT: O 214 MET cc_start: 0.6705 (pmm) cc_final: 0.6483 (pmt) REVERT: O 229 MET cc_start: 0.5637 (OUTLIER) cc_final: 0.5002 (mtp) REVERT: O 238 GLU cc_start: 0.7366 (tm-30) cc_final: 0.6771 (tm-30) REVERT: O 273 LYS cc_start: 0.7512 (tttp) cc_final: 0.7297 (ttpt) REVERT: O 274 GLU cc_start: 0.7443 (tt0) cc_final: 0.6953 (tt0) REVERT: P 175 ARG cc_start: 0.6507 (OUTLIER) cc_final: 0.6078 (ttt-90) REVERT: P 182 ARG cc_start: 0.6670 (OUTLIER) cc_final: 0.5781 (mtp180) REVERT: Q 22 GLN cc_start: 0.2555 (OUTLIER) cc_final: 0.2025 (pt0) REVERT: Q 94 ILE cc_start: 0.7162 (pt) cc_final: 0.6889 (pt) REVERT: Q 143 ILE cc_start: 0.6566 (mt) cc_final: 0.6278 (mt) REVERT: Q 187 LEU cc_start: 0.7503 (OUTLIER) cc_final: 0.7291 (tp) REVERT: Q 214 MET cc_start: 0.2328 (OUTLIER) cc_final: 0.2097 (mtt) REVERT: Q 229 MET cc_start: 0.2542 (mpt) cc_final: 0.1371 (tpp) outliers start: 67 outliers final: 29 residues processed: 457 average time/residue: 1.9374 time to fit residues: 997.5760 Evaluate side-chains 437 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 388 time to evaluate : 3.355 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 95 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 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 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 196 PHE Chi-restraints excluded: chain H residue 228 GLU Chi-restraints excluded: chain H residue 237 THR 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 118 THR Chi-restraints excluded: chain I residue 267 VAL 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 K residue 273 LYS Chi-restraints excluded: chain L residue 76 ARG Chi-restraints excluded: chain M residue 21 LEU Chi-restraints excluded: chain M residue 180 ILE Chi-restraints excluded: chain M residue 238 GLU Chi-restraints excluded: chain N residue 27 ARG Chi-restraints excluded: chain N residue 74 ARG Chi-restraints excluded: chain N residue 229 MET 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 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 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 48 optimal weight: 0.4980 chunk 207 optimal weight: 9.9990 chunk 243 optimal weight: 9.9990 chunk 44 optimal weight: 8.9990 chunk 222 optimal weight: 2.9990 chunk 133 optimal weight: 5.9990 chunk 144 optimal weight: 0.8980 chunk 239 optimal weight: 2.9990 chunk 82 optimal weight: 8.9990 chunk 163 optimal weight: 9.9990 chunk 65 optimal weight: 8.9990 overall best weight: 2.6786 ------------------------------------------------------------------------------- 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** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4330 r_free = 0.4330 target = 0.198575 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3978 r_free = 0.3978 target = 0.159740 restraints weight = 29816.716| |-----------------------------------------------------------------------------| r_work (start): 0.3865 rms_B_bonded: 1.22 r_work: 0.3724 rms_B_bonded: 2.02 restraints_weight: 0.5000 r_work: 0.3627 rms_B_bonded: 3.22 restraints_weight: 0.2500 r_work (final): 0.3627 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8168 moved from start: 0.2258 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= 0.137 Angle : 0.514 7.436 41569 Z= 0.278 Chirality : 0.042 0.149 4668 Planarity : 0.004 0.050 5066 Dihedral : 15.549 176.635 4954 Min Nonbonded Distance : 1.883 Molprobity Statistics. All-atom Clashscore : 4.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.74 % Favored : 98.26 % Rotamer: Outliers : 2.30 % Allowed : 14.13 % Favored : 83.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.69 (0.14), residues: 3570 helix: 1.58 (0.11), residues: 2198 sheet: 0.29 (0.31), residues: 210 loop : 0.60 (0.17), residues: 1162 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP J 45 HIS 0.006 0.001 HIS L 77 PHE 0.011 0.001 PHE M 204 TYR 0.014 0.001 TYR E 115 ARG 0.008 0.000 ARG O 175 Details of bonding type rmsd hydrogen bonds : bond 0.04224 ( 1619) hydrogen bonds : angle 4.66300 ( 4729) covalent geometry : bond 0.00304 (30733) covalent geometry : angle 0.51368 (41569) *********************** 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 471 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 72 poor density : 399 time to evaluate : 3.868 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 40 LYS cc_start: 0.8039 (tptt) cc_final: 0.7629 (ttmt) REVERT: D 74 ARG cc_start: 0.7501 (OUTLIER) cc_final: 0.5983 (ttm170) REVERT: D 95 ARG cc_start: 0.8550 (OUTLIER) cc_final: 0.7582 (ttm170) REVERT: D 116 ARG cc_start: 0.6626 (OUTLIER) cc_final: 0.5773 (mpp-170) REVERT: D 184 GLU cc_start: 0.6534 (tp30) cc_final: 0.5661 (tt0) REVERT: D 189 ARG cc_start: 0.6797 (ptp-110) cc_final: 0.6455 (ptp90) REVERT: D 214 MET cc_start: 0.7451 (mtm) cc_final: 0.7025 (mtp) REVERT: D 229 MET cc_start: 0.6792 (mmt) cc_final: 0.6286 (mmt) REVERT: E 38 GLN cc_start: 0.8478 (OUTLIER) cc_final: 0.8180 (tp-100) REVERT: E 140 MET cc_start: 0.9139 (ttm) cc_final: 0.8888 (ttm) REVERT: E 225 LYS cc_start: 0.6325 (OUTLIER) cc_final: 0.6080 (tptt) REVERT: E 227 LYS cc_start: 0.7125 (ttpp) cc_final: 0.6711 (tptp) REVERT: E 229 MET cc_start: 0.7580 (mmm) cc_final: 0.7337 (mmm) REVERT: E 238 GLU cc_start: 0.8080 (mt-10) cc_final: 0.7872 (mt-10) REVERT: F 74 ARG cc_start: 0.8783 (OUTLIER) cc_final: 0.7498 (ppt-90) REVERT: F 202 GLU cc_start: 0.7686 (mm-30) cc_final: 0.7413 (tp30) REVERT: G 181 LYS cc_start: 0.8400 (mtmt) cc_final: 0.8123 (mttm) REVERT: G 217 LYS cc_start: 0.7620 (OUTLIER) cc_final: 0.7269 (mttp) REVERT: G 223 ASN cc_start: 0.7103 (m-40) cc_final: 0.6566 (m-40) REVERT: H 261 LYS cc_start: 0.7945 (mptt) cc_final: 0.7442 (mptm) REVERT: I 33 ILE cc_start: 0.8713 (OUTLIER) cc_final: 0.8366 (mm) REVERT: J 76 ARG cc_start: 0.7267 (ttp-170) cc_final: 0.6725 (ptm-80) REVERT: J 163 ASP cc_start: 0.8314 (m-30) cc_final: 0.8109 (m-30) REVERT: J 196 PHE cc_start: 0.8747 (OUTLIER) cc_final: 0.7591 (m-80) REVERT: J 206 ASN cc_start: 0.8184 (m110) cc_final: 0.7760 (m110) REVERT: K 61 GLU cc_start: 0.8593 (mt-10) cc_final: 0.7648 (mp0) REVERT: K 196 PHE cc_start: 0.9076 (OUTLIER) cc_final: 0.8677 (t80) REVERT: K 210 MET cc_start: 0.7565 (ttm) cc_final: 0.7363 (mtt) REVERT: L 37 GLN cc_start: 0.7916 (tp-100) cc_final: 0.7678 (tp40) REVERT: L 175 ARG cc_start: 0.7901 (ttp80) cc_final: 0.7541 (ttm170) REVERT: L 213 GLN cc_start: 0.6814 (mm110) cc_final: 0.6198 (mt0) REVERT: L 238 GLU cc_start: 0.7579 (mt-10) cc_final: 0.6605 (tm-30) REVERT: M 21 LEU cc_start: 0.6818 (OUTLIER) cc_final: 0.6595 (tp) REVERT: M 37 GLN cc_start: 0.7356 (tp40) cc_final: 0.6978 (tp40) REVERT: M 38 GLN cc_start: 0.7175 (OUTLIER) cc_final: 0.6951 (pt0) REVERT: M 184 GLU cc_start: 0.7690 (tt0) cc_final: 0.7203 (pt0) REVERT: M 211 TRP cc_start: 0.7216 (t-100) cc_final: 0.6915 (t-100) REVERT: M 238 GLU cc_start: 0.7393 (OUTLIER) cc_final: 0.6660 (mm-30) REVERT: N 27 ARG cc_start: 0.5643 (OUTLIER) cc_final: 0.5230 (ptm-80) REVERT: N 74 ARG cc_start: 0.7997 (OUTLIER) cc_final: 0.7278 (ttt-90) REVERT: N 131 GLU cc_start: 0.8024 (tt0) cc_final: 0.7723 (tm-30) REVERT: N 229 MET cc_start: 0.3653 (OUTLIER) cc_final: 0.2821 (mmt) REVERT: O 38 GLN cc_start: 0.7424 (tp40) cc_final: 0.7166 (tt0) REVERT: O 74 ARG cc_start: 0.8333 (OUTLIER) cc_final: 0.7577 (ptt90) REVERT: O 75 TYR cc_start: 0.7570 (m-10) cc_final: 0.7286 (m-80) REVERT: O 78 LYS cc_start: 0.6594 (pttt) cc_final: 0.6105 (mttm) REVERT: O 152 GLU cc_start: 0.8263 (OUTLIER) cc_final: 0.7940 (pt0) REVERT: O 210 MET cc_start: 0.6638 (mtp) cc_final: 0.6234 (mtt) REVERT: O 229 MET cc_start: 0.5628 (OUTLIER) cc_final: 0.4993 (mtp) REVERT: O 238 GLU cc_start: 0.7373 (tm-30) cc_final: 0.6773 (tm-30) REVERT: O 273 LYS cc_start: 0.7498 (tttp) cc_final: 0.6947 (mtmt) REVERT: O 274 GLU cc_start: 0.7475 (tt0) cc_final: 0.6740 (tp30) REVERT: P 182 ARG cc_start: 0.6759 (OUTLIER) cc_final: 0.5854 (mtp180) REVERT: Q 22 GLN cc_start: 0.2654 (OUTLIER) cc_final: 0.2065 (pt0) REVERT: Q 94 ILE cc_start: 0.7227 (pt) cc_final: 0.6948 (pt) REVERT: Q 143 ILE cc_start: 0.6654 (mt) cc_final: 0.6361 (mt) REVERT: Q 187 LEU cc_start: 0.7569 (OUTLIER) cc_final: 0.7328 (tp) REVERT: Q 214 MET cc_start: 0.2427 (OUTLIER) cc_final: 0.1609 (ttm) REVERT: Q 229 MET cc_start: 0.2563 (mpt) cc_final: 0.1365 (tpp) outliers start: 72 outliers final: 27 residues processed: 439 average time/residue: 1.9722 time to fit residues: 975.1979 Evaluate side-chains 437 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 387 time to evaluate : 3.372 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 74 ARG Chi-restraints excluded: chain D residue 95 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 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 E residue 225 LYS 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 33 ILE 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 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 M residue 21 LEU Chi-restraints excluded: chain M residue 38 GLN Chi-restraints excluded: chain M residue 180 ILE Chi-restraints excluded: chain M residue 238 GLU Chi-restraints excluded: chain N residue 27 ARG Chi-restraints excluded: chain N residue 74 ARG Chi-restraints excluded: chain N residue 229 MET Chi-restraints excluded: chain O residue 74 ARG Chi-restraints excluded: chain O residue 152 GLU Chi-restraints excluded: chain O residue 199 LEU 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=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 353 random chunks: chunk 135 optimal weight: 0.9990 chunk 321 optimal weight: 30.0000 chunk 322 optimal weight: 7.9990 chunk 111 optimal weight: 4.9990 chunk 40 optimal weight: 2.9990 chunk 100 optimal weight: 0.8980 chunk 277 optimal weight: 9.9990 chunk 209 optimal weight: 0.0010 chunk 23 optimal weight: 6.9990 chunk 338 optimal weight: 0.9990 chunk 96 optimal weight: 10.0000 overall best weight: 1.1792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 269 GLN F 206 ASN F 213 GLN F 269 GLN G 206 ASN J 22 GLN J 38 GLN K 206 ASN ** L 269 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4355 r_free = 0.4355 target = 0.201070 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3930 r_free = 0.3930 target = 0.157990 restraints weight = 29816.827| |-----------------------------------------------------------------------------| r_work (start): 0.3907 rms_B_bonded: 1.52 r_work: 0.3779 rms_B_bonded: 2.40 restraints_weight: 0.5000 r_work: 0.3677 rms_B_bonded: 3.84 restraints_weight: 0.2500 r_work (final): 0.3677 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8167 moved from start: 0.2463 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.049 30733 Z= 0.102 Angle : 0.471 7.924 41569 Z= 0.256 Chirality : 0.040 0.140 4668 Planarity : 0.004 0.052 5066 Dihedral : 15.263 177.810 4954 Min Nonbonded Distance : 1.956 Molprobity Statistics. All-atom Clashscore : 4.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.71 % Favored : 98.29 % Rotamer: Outliers : 1.85 % Allowed : 14.83 % Favored : 83.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.95 (0.14), residues: 3570 helix: 1.77 (0.11), residues: 2198 sheet: 0.42 (0.32), residues: 210 loop : 0.72 (0.18), residues: 1162 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP L 45 HIS 0.004 0.001 HIS Q 97 PHE 0.010 0.001 PHE M 204 TYR 0.014 0.001 TYR E 115 ARG 0.010 0.000 ARG O 175 Details of bonding type rmsd hydrogen bonds : bond 0.03530 ( 1619) hydrogen bonds : angle 4.55856 ( 4729) covalent geometry : bond 0.00214 (30733) covalent geometry : angle 0.47060 (41569) *********************** 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 481 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 423 time to evaluate : 3.367 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 40 LYS cc_start: 0.8075 (tptt) cc_final: 0.7636 (ttmt) REVERT: D 74 ARG cc_start: 0.7468 (OUTLIER) cc_final: 0.6039 (ttm170) REVERT: D 95 ARG cc_start: 0.8541 (OUTLIER) cc_final: 0.7601 (ttm170) REVERT: D 184 GLU cc_start: 0.6563 (tp30) cc_final: 0.5672 (tt0) REVERT: D 189 ARG cc_start: 0.6765 (ptp-110) cc_final: 0.6276 (ptp90) REVERT: D 214 MET cc_start: 0.7462 (mtm) cc_final: 0.6957 (mtp) REVERT: D 229 MET cc_start: 0.6746 (mmt) cc_final: 0.6298 (mmt) REVERT: E 140 MET cc_start: 0.9111 (ttm) cc_final: 0.8911 (ttm) REVERT: E 229 MET cc_start: 0.7584 (mmm) cc_final: 0.7329 (mmm) REVERT: F 202 GLU cc_start: 0.7685 (mm-30) cc_final: 0.7429 (tp30) REVERT: G 181 LYS cc_start: 0.8373 (mtmt) cc_final: 0.8126 (mttm) REVERT: G 223 ASN cc_start: 0.7095 (m-40) cc_final: 0.6586 (m110) REVERT: H 261 LYS cc_start: 0.7960 (mptt) cc_final: 0.7479 (mptm) REVERT: I 33 ILE cc_start: 0.8653 (OUTLIER) cc_final: 0.8324 (mm) REVERT: J 76 ARG cc_start: 0.7287 (ttp-170) cc_final: 0.6763 (ptm-80) REVERT: J 78 LYS cc_start: 0.7431 (mmmm) cc_final: 0.7107 (mmmt) REVERT: J 163 ASP cc_start: 0.8314 (m-30) cc_final: 0.8022 (m-30) REVERT: J 196 PHE cc_start: 0.8721 (OUTLIER) cc_final: 0.7583 (m-80) REVERT: J 206 ASN cc_start: 0.8150 (m110) cc_final: 0.7766 (m110) REVERT: K 61 GLU cc_start: 0.8559 (mt-10) cc_final: 0.7674 (mp0) REVERT: K 196 PHE cc_start: 0.9036 (OUTLIER) cc_final: 0.8705 (t80) REVERT: L 37 GLN cc_start: 0.7865 (tp-100) cc_final: 0.7593 (tp40) REVERT: L 175 ARG cc_start: 0.7942 (ttp80) cc_final: 0.7577 (ttm170) REVERT: L 213 GLN cc_start: 0.6860 (mm110) cc_final: 0.6294 (mt0) REVERT: L 238 GLU cc_start: 0.7630 (mt-10) cc_final: 0.6704 (tm-30) REVERT: M 21 LEU cc_start: 0.6785 (OUTLIER) cc_final: 0.6561 (tp) REVERT: M 37 GLN cc_start: 0.7328 (tp40) cc_final: 0.6914 (tp40) REVERT: M 184 GLU cc_start: 0.7754 (tt0) cc_final: 0.7295 (pt0) REVERT: M 211 TRP cc_start: 0.7190 (t-100) cc_final: 0.6902 (t-100) REVERT: M 214 MET cc_start: 0.7849 (pmt) cc_final: 0.7095 (pmm) REVERT: M 238 GLU cc_start: 0.7389 (OUTLIER) cc_final: 0.6696 (mm-30) REVERT: N 27 ARG cc_start: 0.5475 (OUTLIER) cc_final: 0.5256 (ptm-80) REVERT: N 131 GLU cc_start: 0.8038 (tt0) cc_final: 0.7714 (tm-30) REVERT: N 229 MET cc_start: 0.3459 (OUTLIER) cc_final: 0.2314 (mmt) REVERT: N 275 TYR cc_start: 0.6539 (m-80) cc_final: 0.6169 (m-80) REVERT: O 38 GLN cc_start: 0.7425 (tp40) cc_final: 0.7143 (tt0) REVERT: O 74 ARG cc_start: 0.8327 (OUTLIER) cc_final: 0.7611 (ptt90) REVERT: O 75 TYR cc_start: 0.7583 (m-10) cc_final: 0.7316 (m-80) REVERT: O 210 MET cc_start: 0.6531 (mtp) cc_final: 0.6088 (mtt) REVERT: O 229 MET cc_start: 0.5539 (OUTLIER) cc_final: 0.4889 (mtp) REVERT: O 238 GLU cc_start: 0.7413 (tm-30) cc_final: 0.6816 (tm-30) REVERT: O 273 LYS cc_start: 0.7531 (tttp) cc_final: 0.6951 (mtmt) REVERT: O 274 GLU cc_start: 0.7414 (tt0) cc_final: 0.6685 (tp30) REVERT: P 182 ARG cc_start: 0.6662 (OUTLIER) cc_final: 0.5765 (mtp180) REVERT: Q 94 ILE cc_start: 0.7174 (pt) cc_final: 0.6870 (pt) REVERT: Q 143 ILE cc_start: 0.6635 (mt) cc_final: 0.6327 (mt) REVERT: Q 187 LEU cc_start: 0.7683 (OUTLIER) cc_final: 0.7464 (tp) REVERT: Q 214 MET cc_start: 0.2209 (OUTLIER) cc_final: 0.1989 (mtm) REVERT: Q 229 MET cc_start: 0.2485 (mpt) cc_final: 0.1391 (tpp) outliers start: 58 outliers final: 25 residues processed: 459 average time/residue: 1.8732 time to fit residues: 973.1873 Evaluate side-chains 435 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 396 time to evaluate : 3.314 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 74 ARG 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 D residue 237 THR Chi-restraints excluded: chain E residue 200 SER 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 H residue 196 PHE Chi-restraints excluded: chain H residue 228 GLU Chi-restraints excluded: chain H residue 237 THR 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 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 273 LYS Chi-restraints excluded: chain M residue 21 LEU Chi-restraints excluded: chain M residue 238 GLU Chi-restraints excluded: chain N residue 27 ARG Chi-restraints excluded: chain N residue 229 MET Chi-restraints excluded: chain O residue 74 ARG Chi-restraints excluded: chain O residue 199 LEU 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 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=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 353 random chunks: chunk 111 optimal weight: 5.9990 chunk 26 optimal weight: 20.0000 chunk 126 optimal weight: 9.9990 chunk 107 optimal weight: 9.9990 chunk 14 optimal weight: 5.9990 chunk 307 optimal weight: 30.0000 chunk 221 optimal weight: 20.0000 chunk 203 optimal weight: 3.9990 chunk 25 optimal weight: 3.9990 chunk 309 optimal weight: 2.9990 chunk 204 optimal weight: 10.0000 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 269 GLN F 206 ASN F 269 GLN G 206 ASN J 38 GLN K 206 ASN ** L 269 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4314 r_free = 0.4314 target = 0.196956 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3911 r_free = 0.3911 target = 0.154498 restraints weight = 29640.214| |-----------------------------------------------------------------------------| r_work (start): 0.3828 rms_B_bonded: 1.45 r_work: 0.3695 rms_B_bonded: 2.26 restraints_weight: 0.5000 r_work: 0.3592 rms_B_bonded: 3.60 restraints_weight: 0.2500 r_work (final): 0.3592 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8216 moved from start: 0.2293 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 30733 Z= 0.187 Angle : 0.571 8.383 41569 Z= 0.307 Chirality : 0.044 0.152 4668 Planarity : 0.005 0.050 5066 Dihedral : 15.694 176.239 4954 Min Nonbonded Distance : 1.863 Molprobity Statistics. All-atom Clashscore : 5.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.82 % Favored : 98.18 % Rotamer: Outliers : 1.72 % Allowed : 14.96 % Favored : 83.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.59 (0.14), residues: 3570 helix: 1.50 (0.11), residues: 2198 sheet: 0.27 (0.31), residues: 210 loop : 0.56 (0.17), residues: 1162 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP J 45 HIS 0.006 0.001 HIS G 77 PHE 0.014 0.002 PHE M 204 TYR 0.015 0.002 TYR H 275 ARG 0.009 0.001 ARG O 191 Details of bonding type rmsd hydrogen bonds : bond 0.04756 ( 1619) hydrogen bonds : angle 4.73404 ( 4729) covalent geometry : bond 0.00433 (30733) covalent geometry : angle 0.57122 (41569) *********************** 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 435 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 381 time to evaluate : 3.309 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 40 LYS cc_start: 0.8032 (tptt) cc_final: 0.7591 (ttmt) REVERT: D 74 ARG cc_start: 0.7494 (OUTLIER) cc_final: 0.6134 (ttm170) REVERT: D 184 GLU cc_start: 0.6530 (tp30) cc_final: 0.5626 (tt0) REVERT: D 214 MET cc_start: 0.7444 (mtm) cc_final: 0.7190 (mtm) REVERT: E 38 GLN cc_start: 0.8455 (OUTLIER) cc_final: 0.8135 (tp-100) REVERT: E 140 MET cc_start: 0.9165 (ttm) cc_final: 0.8845 (ttm) REVERT: E 246 GLU cc_start: 0.7951 (OUTLIER) cc_final: 0.7551 (mt-10) REVERT: F 74 ARG cc_start: 0.8797 (OUTLIER) cc_final: 0.7651 (ppt-90) REVERT: F 202 GLU cc_start: 0.7708 (mm-30) cc_final: 0.7462 (tp30) REVERT: G 181 LYS cc_start: 0.8464 (mtmt) cc_final: 0.8167 (mttm) REVERT: G 217 LYS cc_start: 0.7607 (OUTLIER) cc_final: 0.7256 (mttp) REVERT: G 223 ASN cc_start: 0.7106 (m-40) cc_final: 0.6580 (m-40) REVERT: H 261 LYS cc_start: 0.7986 (mptt) cc_final: 0.7446 (mptm) REVERT: I 33 ILE cc_start: 0.8769 (OUTLIER) cc_final: 0.8453 (mm) REVERT: J 76 ARG cc_start: 0.7308 (ttp-170) cc_final: 0.6781 (ptm-80) REVERT: J 163 ASP cc_start: 0.8396 (m-30) cc_final: 0.8187 (m-30) REVERT: J 196 PHE cc_start: 0.8766 (OUTLIER) cc_final: 0.7596 (m-80) REVERT: J 206 ASN cc_start: 0.8188 (m110) cc_final: 0.7772 (m110) REVERT: K 61 GLU cc_start: 0.8662 (mt-10) cc_final: 0.7664 (mp0) REVERT: K 99 LYS cc_start: 0.8639 (mttp) cc_final: 0.8045 (mmpt) REVERT: K 196 PHE cc_start: 0.9096 (OUTLIER) cc_final: 0.8723 (t80) REVERT: L 37 GLN cc_start: 0.8021 (tp-100) cc_final: 0.7703 (tp40) REVERT: L 175 ARG cc_start: 0.7978 (ttp80) cc_final: 0.7600 (ttm170) REVERT: L 213 GLN cc_start: 0.6856 (mm110) cc_final: 0.6204 (mt0) REVERT: L 238 GLU cc_start: 0.7615 (mt-10) cc_final: 0.6553 (tm-30) REVERT: M 21 LEU cc_start: 0.6779 (OUTLIER) cc_final: 0.6548 (tp) REVERT: M 37 GLN cc_start: 0.7476 (tp40) cc_final: 0.7064 (tp40) REVERT: M 184 GLU cc_start: 0.7706 (tt0) cc_final: 0.7266 (pt0) REVERT: M 211 TRP cc_start: 0.7218 (t-100) cc_final: 0.6931 (t-100) REVERT: M 238 GLU cc_start: 0.7423 (OUTLIER) cc_final: 0.6745 (mm-30) REVERT: N 27 ARG cc_start: 0.5565 (OUTLIER) cc_final: 0.5169 (ptm-80) REVERT: N 131 GLU cc_start: 0.8146 (tt0) cc_final: 0.7807 (tm-30) REVERT: N 229 MET cc_start: 0.3517 (OUTLIER) cc_final: 0.2665 (mmt) REVERT: O 38 GLN cc_start: 0.7462 (tp40) cc_final: 0.7166 (tt0) REVERT: O 74 ARG cc_start: 0.8371 (OUTLIER) cc_final: 0.7659 (ptt90) REVERT: O 210 MET cc_start: 0.6541 (mtp) cc_final: 0.6117 (mtt) REVERT: O 229 MET cc_start: 0.5627 (OUTLIER) cc_final: 0.5080 (mtp) REVERT: O 238 GLU cc_start: 0.7458 (tm-30) cc_final: 0.6834 (tm-30) REVERT: O 269 GLN cc_start: 0.6665 (tp40) cc_final: 0.6022 (tp-100) REVERT: O 273 LYS cc_start: 0.7506 (tttp) cc_final: 0.6889 (mtmt) REVERT: O 274 GLU cc_start: 0.7482 (tt0) cc_final: 0.6723 (tp30) REVERT: P 182 ARG cc_start: 0.6692 (OUTLIER) cc_final: 0.5766 (mtp180) REVERT: Q 94 ILE cc_start: 0.7245 (pt) cc_final: 0.6975 (pt) REVERT: Q 143 ILE cc_start: 0.6572 (mt) cc_final: 0.6270 (mt) REVERT: Q 229 MET cc_start: 0.2275 (mpt) cc_final: 0.1226 (tpp) outliers start: 54 outliers final: 28 residues processed: 414 average time/residue: 1.9402 time to fit residues: 906.4955 Evaluate side-chains 419 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 376 time to evaluate : 3.298 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 74 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 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 54 LYS Chi-restraints excluded: chain H residue 237 THR 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 118 THR Chi-restraints excluded: chain I residue 267 VAL 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 230 LEU 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 M residue 21 LEU Chi-restraints excluded: chain M residue 224 LEU Chi-restraints excluded: chain M residue 238 GLU Chi-restraints excluded: chain N residue 27 ARG Chi-restraints excluded: chain N residue 229 MET Chi-restraints excluded: chain O residue 74 ARG Chi-restraints excluded: chain O residue 199 LEU 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 68 VAL 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 307 optimal weight: 20.0000 chunk 42 optimal weight: 8.9990 chunk 297 optimal weight: 0.0980 chunk 318 optimal weight: 20.0000 chunk 320 optimal weight: 4.9990 chunk 340 optimal weight: 7.9990 chunk 6 optimal weight: 7.9990 chunk 161 optimal weight: 3.9990 chunk 124 optimal weight: 5.9990 chunk 70 optimal weight: 0.9980 chunk 281 optimal weight: 6.9990 overall best weight: 3.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 206 ASN F 213 GLN F 269 GLN G 206 ASN J 38 GLN J 269 GLN K 206 ASN ** L 269 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4316 r_free = 0.4316 target = 0.197319 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3901 r_free = 0.3901 target = 0.153516 restraints weight = 29773.231| |-----------------------------------------------------------------------------| r_work (start): 0.3878 rms_B_bonded: 1.49 r_work: 0.3737 rms_B_bonded: 2.41 restraints_weight: 0.5000 r_work: 0.3636 rms_B_bonded: 3.86 restraints_weight: 0.2500 r_work (final): 0.3636 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8228 moved from start: 0.2355 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= 0.151 Angle : 0.534 8.768 41569 Z= 0.288 Chirality : 0.043 0.191 4668 Planarity : 0.004 0.054 5066 Dihedral : 15.594 176.647 4954 Min Nonbonded Distance : 1.876 Molprobity Statistics. All-atom Clashscore : 5.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.79 % Favored : 98.21 % Rotamer: Outliers : 1.50 % Allowed : 15.27 % 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 (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.63 (0.14), residues: 3570 helix: 1.53 (0.11), residues: 2198 sheet: 0.29 (0.31), residues: 210 loop : 0.55 (0.17), residues: 1162 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP H 20 HIS 0.005 0.001 HIS I 77 PHE 0.013 0.001 PHE M 204 TYR 0.016 0.001 TYR O 75 ARG 0.009 0.000 ARG O 175 Details of bonding type rmsd hydrogen bonds : bond 0.04344 ( 1619) hydrogen bonds : angle 4.69846 ( 4729) covalent geometry : bond 0.00341 (30733) covalent geometry : angle 0.53358 (41569) ********************** 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 434 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 387 time to evaluate : 4.156 Fit side-chains revert: symmetry clash REVERT: D 40 LYS cc_start: 0.8071 (tptt) cc_final: 0.7688 (ttmt) REVERT: D 74 ARG cc_start: 0.7541 (OUTLIER) cc_final: 0.6184 (ttm170) REVERT: D 184 GLU cc_start: 0.6565 (tp30) cc_final: 0.5676 (tt0) REVERT: D 214 MET cc_start: 0.7507 (mtm) cc_final: 0.7272 (mtm) REVERT: E 38 GLN cc_start: 0.8443 (OUTLIER) cc_final: 0.8140 (tp-100) REVERT: E 140 MET cc_start: 0.9149 (ttm) cc_final: 0.8875 (ttm) REVERT: E 246 GLU cc_start: 0.7944 (OUTLIER) cc_final: 0.7567 (mt-10) REVERT: E 270 GLU cc_start: 0.7331 (mt-10) cc_final: 0.6629 (mp0) REVERT: F 74 ARG cc_start: 0.8787 (OUTLIER) cc_final: 0.7561 (ppt-90) REVERT: F 202 GLU cc_start: 0.7750 (mm-30) cc_final: 0.7515 (tp30) REVERT: G 181 LYS cc_start: 0.8433 (mtmt) cc_final: 0.8173 (mttm) REVERT: G 217 LYS cc_start: 0.7644 (OUTLIER) cc_final: 0.7305 (mttp) REVERT: G 223 ASN cc_start: 0.7166 (m-40) cc_final: 0.6651 (m-40) REVERT: H 261 LYS cc_start: 0.8004 (mptt) cc_final: 0.7497 (mptm) REVERT: I 33 ILE cc_start: 0.8746 (OUTLIER) cc_final: 0.8401 (mm) REVERT: J 22 GLN cc_start: 0.7554 (tp40) cc_final: 0.6818 (mt0) REVERT: J 76 ARG cc_start: 0.7314 (ttp-170) cc_final: 0.6781 (ptm-80) REVERT: J 78 LYS cc_start: 0.7492 (mmmm) cc_final: 0.7164 (mmmt) REVERT: J 163 ASP cc_start: 0.8357 (m-30) cc_final: 0.8128 (m-30) REVERT: J 196 PHE cc_start: 0.8746 (OUTLIER) cc_final: 0.7581 (m-80) REVERT: J 206 ASN cc_start: 0.8206 (m110) cc_final: 0.7803 (m110) REVERT: K 61 GLU cc_start: 0.8652 (mt-10) cc_final: 0.7727 (mp0) REVERT: K 99 LYS cc_start: 0.8642 (mttp) cc_final: 0.8106 (mmpt) REVERT: K 196 PHE cc_start: 0.9058 (OUTLIER) cc_final: 0.8683 (t80) REVERT: K 213 GLN cc_start: 0.7679 (mt0) cc_final: 0.7241 (tp40) REVERT: L 37 GLN cc_start: 0.7985 (tp-100) cc_final: 0.7754 (tp40) REVERT: L 175 ARG cc_start: 0.7979 (ttp80) cc_final: 0.7631 (ttm170) REVERT: L 210 MET cc_start: 0.7095 (ttp) cc_final: 0.6706 (ttp) REVERT: L 213 GLN cc_start: 0.6935 (mm110) cc_final: 0.6306 (mt0) REVERT: L 238 GLU cc_start: 0.7631 (mt-10) cc_final: 0.6682 (tm-30) REVERT: M 21 LEU cc_start: 0.6835 (OUTLIER) cc_final: 0.6590 (tp) REVERT: M 37 GLN cc_start: 0.7470 (tp40) cc_final: 0.7088 (tp40) REVERT: M 184 GLU cc_start: 0.7792 (tt0) cc_final: 0.7370 (pt0) REVERT: M 238 GLU cc_start: 0.7464 (OUTLIER) cc_final: 0.6804 (mm-30) REVERT: N 27 ARG cc_start: 0.5635 (OUTLIER) cc_final: 0.5201 (ptm-80) REVERT: N 131 GLU cc_start: 0.8146 (tt0) cc_final: 0.7855 (tm-30) REVERT: N 229 MET cc_start: 0.3532 (OUTLIER) cc_final: 0.2710 (mmt) REVERT: O 38 GLN cc_start: 0.7448 (tp40) cc_final: 0.7166 (tt0) REVERT: O 74 ARG cc_start: 0.8389 (OUTLIER) cc_final: 0.7668 (ptt90) REVERT: O 210 MET cc_start: 0.6578 (mtp) cc_final: 0.6150 (mtt) REVERT: O 229 MET cc_start: 0.5652 (OUTLIER) cc_final: 0.5078 (mtp) REVERT: O 238 GLU cc_start: 0.7493 (tm-30) cc_final: 0.6891 (tm-30) REVERT: O 269 GLN cc_start: 0.6745 (tp40) cc_final: 0.6127 (tp-100) REVERT: O 273 LYS cc_start: 0.7530 (tttp) cc_final: 0.6935 (mtmt) REVERT: O 274 GLU cc_start: 0.7540 (tt0) cc_final: 0.6817 (tp30) REVERT: P 182 ARG cc_start: 0.6759 (OUTLIER) cc_final: 0.5826 (mtp180) REVERT: Q 94 ILE cc_start: 0.7321 (pt) cc_final: 0.7042 (pt) REVERT: Q 143 ILE cc_start: 0.6668 (mt) cc_final: 0.6350 (mt) REVERT: Q 229 MET cc_start: 0.2453 (mpt) cc_final: 0.1267 (tpp) outliers start: 47 outliers final: 25 residues processed: 416 average time/residue: 2.0531 time to fit residues: 968.3223 Evaluate side-chains 420 residues out of total 3136 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 380 time to evaluate : 3.628 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 74 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 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 237 THR 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 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 K residue 273 LYS Chi-restraints excluded: chain M residue 21 LEU 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 27 ARG Chi-restraints excluded: chain N residue 229 MET Chi-restraints excluded: chain O residue 74 ARG Chi-restraints excluded: chain O residue 199 LEU 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 68 VAL 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 276 optimal weight: 5.9990 chunk 299 optimal weight: 9.9990 chunk 346 optimal weight: 0.6980 chunk 45 optimal weight: 5.9990 chunk 90 optimal weight: 4.9990 chunk 322 optimal weight: 9.9990 chunk 188 optimal weight: 5.9990 chunk 290 optimal weight: 9.9990 chunk 219 optimal weight: 2.9990 chunk 113 optimal weight: 10.0000 chunk 70 optimal weight: 0.8980 overall best weight: 3.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 269 GLN F 206 ASN F 213 GLN F 269 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 = 0.4315 r_free = 0.4315 target = 0.197183 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3926 r_free = 0.3926 target = 0.155159 restraints weight = 29749.184| |-----------------------------------------------------------------------------| r_work (start): 0.3863 rms_B_bonded: 1.40 r_work: 0.3730 rms_B_bonded: 2.20 restraints_weight: 0.5000 r_work: 0.3630 rms_B_bonded: 3.50 restraints_weight: 0.2500 r_work (final): 0.3630 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8193 moved from start: 0.2387 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 30733 Z= 0.149 Angle : 0.533 9.652 41569 Z= 0.287 Chirality : 0.042 0.149 4668 Planarity : 0.004 0.053 5066 Dihedral : 15.596 176.758 4954 Min Nonbonded Distance : 1.876 Molprobity Statistics. All-atom Clashscore : 5.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.88 % Favored : 98.12 % Rotamer: Outliers : 1.56 % Allowed : 15.40 % Favored : 83.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.63 (0.14), residues: 3570 helix: 1.53 (0.11), residues: 2198 sheet: 0.29 (0.31), residues: 210 loop : 0.55 (0.17), residues: 1162 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP H 20 HIS 0.006 0.001 HIS L 77 PHE 0.013 0.001 PHE M 204 TYR 0.021 0.001 TYR O 75 ARG 0.009 0.000 ARG O 175 Details of bonding type rmsd hydrogen bonds : bond 0.04334 ( 1619) hydrogen bonds : angle 4.70106 ( 4729) covalent geometry : bond 0.00337 (30733) covalent geometry : angle 0.53284 (41569) =============================================================================== Job complete usr+sys time: 33769.97 seconds wall clock time: 579 minutes 52.34 seconds (34792.34 seconds total)