Starting phenix.real_space_refine on Sun Jun 15 12:54:48 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8gz7_34391/06_2025/8gz7_34391.cif Found real_map, /net/cci-nas-00/data/ceres_data/8gz7_34391/06_2025/8gz7_34391.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8gz7_34391/06_2025/8gz7_34391.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8gz7_34391/06_2025/8gz7_34391.map" model { file = "/net/cci-nas-00/data/ceres_data/8gz7_34391/06_2025/8gz7_34391.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8gz7_34391/06_2025/8gz7_34391.cif" } resolution = 3.5 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.017 sd= 0.132 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: 4 Type Number sf(0) Gaussians S 24 5.16 5 C 11117 2.51 5 N 3001 2.21 5 O 3332 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 33 residue(s): 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 17474 Number of models: 1 Model: "" Number of chains: 8 Chain: "A" Number of atoms: 2212 Number of conformers: 1 Conformer: "" Number of residues, atoms: 270, 2212 Classifications: {'peptide': 270} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 262} Chain breaks: 1 Chain: "C" Number of atoms: 2212 Number of conformers: 1 Conformer: "" Number of residues, atoms: 270, 2212 Classifications: {'peptide': 270} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 262} Chain breaks: 1 Chain: "E" Number of atoms: 2212 Number of conformers: 1 Conformer: "" Number of residues, atoms: 270, 2212 Classifications: {'peptide': 270} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 262} Chain breaks: 1 Chain: "G" Number of atoms: 2212 Number of conformers: 1 Conformer: "" Number of residues, atoms: 270, 2212 Classifications: {'peptide': 270} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 262} Chain breaks: 1 Chain: "B" Number of atoms: 2155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2155 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 252} Chain breaks: 1 Chain: "D" Number of atoms: 2155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2155 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 252} Chain breaks: 1 Chain: "F" Number of atoms: 2155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2155 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 252} Chain breaks: 1 Chain: "H" Number of atoms: 2161 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 264, 2155 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 252} Chain breaks: 1 Conformer: "B" Number of residues, atoms: 264, 2155 Classifications: {'peptide': 264} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 252} Chain breaks: 1 bond proxies already assigned to first conformer: 2196 Time building chain proxies: 12.95, per 1000 atoms: 0.74 Number of scatterers: 17474 At special positions: 0 Unit cell: (131.56, 126.96, 89.24, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 24 16.00 O 3332 8.00 N 3001 7.00 C 11117 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: 4.94 Conformation dependent library (CDL) restraints added in 2.5 seconds 4208 Ramachandran restraints generated. 2104 Oldfield, 0 Emsley, 2104 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4050 Finding SS restraints... Secondary structure from input PDB file: 22 helices and 29 sheets defined 5.7% alpha, 62.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.76 Creating SS restraints... Processing helix chain 'A' and resid 203 through 207 Processing helix chain 'A' and resid 210 through 214 Processing helix chain 'A' and resid 215 through 220 removed outlier: 3.583A pdb=" N ARG A 219 " --> pdb=" O PRO A 215 " (cutoff:3.500A) Processing helix chain 'C' and resid 203 through 207 Processing helix chain 'C' and resid 215 through 220 removed outlier: 3.565A pdb=" N ARG C 219 " --> pdb=" O PRO C 215 " (cutoff:3.500A) Processing helix chain 'E' and resid 203 through 207 Processing helix chain 'E' and resid 210 through 214 Processing helix chain 'E' and resid 215 through 220 removed outlier: 3.579A pdb=" N ARG E 219 " --> pdb=" O PRO E 215 " (cutoff:3.500A) Processing helix chain 'G' and resid 203 through 207 Processing helix chain 'G' and resid 215 through 220 removed outlier: 3.582A pdb=" N ARG G 219 " --> pdb=" O PRO G 215 " (cutoff:3.500A) Processing helix chain 'B' and resid 186 through 191 Processing helix chain 'B' and resid 193 through 197 Processing helix chain 'B' and resid 198 through 203 Processing helix chain 'D' and resid 186 through 191 Processing helix chain 'D' and resid 193 through 197 Processing helix chain 'D' and resid 198 through 203 Processing helix chain 'F' and resid 186 through 191 Processing helix chain 'F' and resid 193 through 197 Processing helix chain 'F' and resid 198 through 203 Processing helix chain 'H' and resid 186 through 191 Processing helix chain 'H' and resid 193 through 197 Processing helix chain 'H' and resid 198 through 203 Processing sheet with id=AA1, first strand: chain 'A' and resid 17 through 28 removed outlier: 3.703A pdb=" N TYR A 20 " --> pdb=" O PHE A 41 " (cutoff:3.500A) removed outlier: 5.541A pdb=" N ASP A 44 " --> pdb=" O LYS A 49 " (cutoff:3.500A) removed outlier: 5.776A pdb=" N LYS A 49 " --> pdb=" O ASP A 44 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP A 99 " --> pdb=" O VAL A 229 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N SER A 231 " --> pdb=" O VAL A 97 " (cutoff:3.500A) removed outlier: 5.544A pdb=" N VAL A 97 " --> pdb=" O SER A 231 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 150 through 154 removed outlier: 8.618A pdb=" N ALA A 81 " --> pdb=" O ALA A 169 " (cutoff:3.500A) removed outlier: 7.046A pdb=" N PHE A 74 " --> pdb=" O TRP A 257 " (cutoff:3.500A) removed outlier: 7.888A pdb=" N TRP A 257 " --> pdb=" O PHE A 74 " (cutoff:3.500A) removed outlier: 5.832A pdb=" N LYS A 76 " --> pdb=" O ILE A 255 " (cutoff:3.500A) removed outlier: 7.408A pdb=" N ILE A 255 " --> pdb=" O LYS A 76 " (cutoff:3.500A) removed outlier: 5.781A pdb=" N TYR A 78 " --> pdb=" O TYR A 253 " (cutoff:3.500A) removed outlier: 7.100A pdb=" N TYR A 253 " --> pdb=" O TYR A 78 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N GLY A 80 " --> pdb=" O ASP A 251 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ASP A 251 " --> pdb=" O GLY A 80 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LYS A 82 " --> pdb=" O GLU A 249 " (cutoff:3.500A) removed outlier: 7.395A pdb=" N LEU A 252 " --> pdb=" O ASN A 269 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N ASN A 269 " --> pdb=" O LEU A 252 " (cutoff:3.500A) removed outlier: 7.925A pdb=" N GLN A 254 " --> pdb=" O TYR A 267 " (cutoff:3.500A) removed outlier: 7.554A pdb=" N TYR A 267 " --> pdb=" O GLN A 254 " (cutoff:3.500A) removed outlier: 8.346A pdb=" N ARG A 256 " --> pdb=" O ALA A 265 " (cutoff:3.500A) removed outlier: 8.266A pdb=" N ALA A 265 " --> pdb=" O ARG A 256 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ASP A 292 " --> pdb=" O THR A 278 " (cutoff:3.500A) removed outlier: 5.847A pdb=" N GLU A 280 " --> pdb=" O LEU A 290 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N LEU A 290 " --> pdb=" O GLU A 280 " (cutoff:3.500A) removed outlier: 7.116A pdb=" N ASP A 282 " --> pdb=" O VAL A 288 " (cutoff:3.500A) removed outlier: 5.785A pdb=" N VAL A 288 " --> pdb=" O ASP A 282 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 108 through 118 removed outlier: 8.433A pdb=" N GLU A 108 " --> pdb=" O LYS A 146 " (cutoff:3.500A) removed outlier: 5.871A pdb=" N LYS A 146 " --> pdb=" O GLU A 108 " (cutoff:3.500A) removed outlier: 8.792A pdb=" N SER B 102 " --> pdb=" O ASN B 138 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N ASN B 138 " --> pdb=" O SER B 102 " (cutoff:3.500A) removed outlier: 8.527A pdb=" N GLU C 108 " --> pdb=" O LYS C 146 " (cutoff:3.500A) removed outlier: 5.886A pdb=" N LYS C 146 " --> pdb=" O GLU C 108 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N THR C 142 " --> pdb=" O GLN C 112 " (cutoff:3.500A) removed outlier: 8.826A pdb=" N SER D 102 " --> pdb=" O ASN D 138 " (cutoff:3.500A) removed outlier: 5.996A pdb=" N ASN D 138 " --> pdb=" O SER D 102 " (cutoff:3.500A) removed outlier: 8.425A pdb=" N GLU E 108 " --> pdb=" O LYS E 146 " (cutoff:3.500A) removed outlier: 5.874A pdb=" N LYS E 146 " --> pdb=" O GLU E 108 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N THR E 142 " --> pdb=" O GLN E 112 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N PHE E 139 " --> pdb=" O TYR F 111 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N TYR F 111 " --> pdb=" O PHE E 139 " (cutoff:3.500A) removed outlier: 8.791A pdb=" N SER F 102 " --> pdb=" O ASN F 138 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N ASN F 138 " --> pdb=" O SER F 102 " (cutoff:3.500A) removed outlier: 8.428A pdb=" N GLU G 108 " --> pdb=" O LYS G 146 " (cutoff:3.500A) removed outlier: 5.869A pdb=" N LYS G 146 " --> pdb=" O GLU G 108 " (cutoff:3.500A) removed outlier: 8.385A pdb=" N SER H 102 " --> pdb=" O ASN H 138 " (cutoff:3.500A) removed outlier: 5.967A pdb=" N ASN H 138 " --> pdb=" O SER H 102 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'C' and resid 17 through 28 removed outlier: 3.502A pdb=" N THR C 18 " --> pdb=" O LYS C 43 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N TYR C 20 " --> pdb=" O PHE C 41 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N ASP C 44 " --> pdb=" O LYS C 49 " (cutoff:3.500A) removed outlier: 5.766A pdb=" N LYS C 49 " --> pdb=" O ASP C 44 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASP C 99 " --> pdb=" O VAL C 229 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N SER C 231 " --> pdb=" O VAL C 97 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N VAL C 97 " --> pdb=" O SER C 231 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 150 through 154 removed outlier: 8.565A pdb=" N ALA C 81 " --> pdb=" O ALA C 169 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N PHE C 74 " --> pdb=" O TRP C 257 " (cutoff:3.500A) removed outlier: 7.892A pdb=" N TRP C 257 " --> pdb=" O PHE C 74 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N LYS C 76 " --> pdb=" O ILE C 255 " (cutoff:3.500A) removed outlier: 7.396A pdb=" N ILE C 255 " --> pdb=" O LYS C 76 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N TYR C 78 " --> pdb=" O TYR C 253 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N TYR C 253 " --> pdb=" O TYR C 78 " (cutoff:3.500A) removed outlier: 5.594A pdb=" N GLY C 80 " --> pdb=" O ASP C 251 " (cutoff:3.500A) removed outlier: 6.396A pdb=" N ASP C 251 " --> pdb=" O GLY C 80 " (cutoff:3.500A) removed outlier: 7.372A pdb=" N LEU C 252 " --> pdb=" O ASN C 269 " (cutoff:3.500A) removed outlier: 7.788A pdb=" N ASN C 269 " --> pdb=" O LEU C 252 " (cutoff:3.500A) removed outlier: 7.959A pdb=" N GLN C 254 " --> pdb=" O TYR C 267 " (cutoff:3.500A) removed outlier: 7.541A pdb=" N TYR C 267 " --> pdb=" O GLN C 254 " (cutoff:3.500A) removed outlier: 8.334A pdb=" N ARG C 256 " --> pdb=" O ALA C 265 " (cutoff:3.500A) removed outlier: 8.273A pdb=" N ALA C 265 " --> pdb=" O ARG C 256 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ASP C 292 " --> pdb=" O THR C 278 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N GLU C 280 " --> pdb=" O LEU C 290 " (cutoff:3.500A) removed outlier: 5.399A pdb=" N LEU C 290 " --> pdb=" O GLU C 280 " (cutoff:3.500A) removed outlier: 7.075A pdb=" N ASP C 282 " --> pdb=" O VAL C 288 " (cutoff:3.500A) removed outlier: 5.766A pdb=" N VAL C 288 " --> pdb=" O ASP C 282 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'E' and resid 18 through 28 removed outlier: 3.663A pdb=" N TYR E 20 " --> pdb=" O PHE E 41 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP E 99 " --> pdb=" O VAL E 229 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N SER E 231 " --> pdb=" O VAL E 97 " (cutoff:3.500A) removed outlier: 5.615A pdb=" N VAL E 97 " --> pdb=" O SER E 231 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'E' and resid 150 through 154 removed outlier: 8.597A pdb=" N ALA E 81 " --> pdb=" O ALA E 169 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N PHE E 74 " --> pdb=" O TRP E 257 " (cutoff:3.500A) removed outlier: 7.897A pdb=" N TRP E 257 " --> pdb=" O PHE E 74 " (cutoff:3.500A) removed outlier: 5.843A pdb=" N LYS E 76 " --> pdb=" O ILE E 255 " (cutoff:3.500A) removed outlier: 7.404A pdb=" N ILE E 255 " --> pdb=" O LYS E 76 " (cutoff:3.500A) removed outlier: 5.804A pdb=" N TYR E 78 " --> pdb=" O TYR E 253 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N TYR E 253 " --> pdb=" O TYR E 78 " (cutoff:3.500A) removed outlier: 5.548A pdb=" N GLY E 80 " --> pdb=" O ASP E 251 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N ASP E 251 " --> pdb=" O GLY E 80 " (cutoff:3.500A) removed outlier: 7.352A pdb=" N LEU E 252 " --> pdb=" O ASN E 269 " (cutoff:3.500A) removed outlier: 7.701A pdb=" N ASN E 269 " --> pdb=" O LEU E 252 " (cutoff:3.500A) removed outlier: 7.945A pdb=" N GLN E 254 " --> pdb=" O TYR E 267 " (cutoff:3.500A) removed outlier: 7.504A pdb=" N TYR E 267 " --> pdb=" O GLN E 254 " (cutoff:3.500A) removed outlier: 8.422A pdb=" N ARG E 256 " --> pdb=" O ALA E 265 " (cutoff:3.500A) removed outlier: 8.332A pdb=" N ALA E 265 " --> pdb=" O ARG E 256 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ASP E 292 " --> pdb=" O THR E 278 " (cutoff:3.500A) removed outlier: 5.836A pdb=" N GLU E 280 " --> pdb=" O LEU E 290 " (cutoff:3.500A) removed outlier: 5.389A pdb=" N LEU E 290 " --> pdb=" O GLU E 280 " (cutoff:3.500A) removed outlier: 7.107A pdb=" N ASP E 282 " --> pdb=" O VAL E 288 " (cutoff:3.500A) removed outlier: 5.789A pdb=" N VAL E 288 " --> pdb=" O ASP E 282 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'G' and resid 18 through 28 removed outlier: 3.526A pdb=" N TYR G 20 " --> pdb=" O PHE G 41 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N PHE G 226 " --> pdb=" O ALA G 56 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASP G 99 " --> pdb=" O VAL G 229 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N SER G 231 " --> pdb=" O VAL G 97 " (cutoff:3.500A) removed outlier: 5.603A pdb=" N VAL G 97 " --> pdb=" O SER G 231 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'G' and resid 150 through 154 removed outlier: 8.574A pdb=" N ALA G 81 " --> pdb=" O ALA G 169 " (cutoff:3.500A) removed outlier: 7.041A pdb=" N PHE G 74 " --> pdb=" O TRP G 257 " (cutoff:3.500A) removed outlier: 7.884A pdb=" N TRP G 257 " --> pdb=" O PHE G 74 " (cutoff:3.500A) removed outlier: 5.826A pdb=" N LYS G 76 " --> pdb=" O ILE G 255 " (cutoff:3.500A) removed outlier: 7.391A pdb=" N ILE G 255 " --> pdb=" O LYS G 76 " (cutoff:3.500A) removed outlier: 5.799A pdb=" N TYR G 78 " --> pdb=" O TYR G 253 " (cutoff:3.500A) removed outlier: 7.113A pdb=" N TYR G 253 " --> pdb=" O TYR G 78 " (cutoff:3.500A) removed outlier: 5.556A pdb=" N GLY G 80 " --> pdb=" O ASP G 251 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N ASP G 251 " --> pdb=" O GLY G 80 " (cutoff:3.500A) removed outlier: 7.354A pdb=" N LEU G 252 " --> pdb=" O ASN G 269 " (cutoff:3.500A) removed outlier: 7.720A pdb=" N ASN G 269 " --> pdb=" O LEU G 252 " (cutoff:3.500A) removed outlier: 7.946A pdb=" N GLN G 254 " --> pdb=" O TYR G 267 " (cutoff:3.500A) removed outlier: 7.516A pdb=" N TYR G 267 " --> pdb=" O GLN G 254 " (cutoff:3.500A) removed outlier: 8.337A pdb=" N ARG G 256 " --> pdb=" O ALA G 265 " (cutoff:3.500A) removed outlier: 8.255A pdb=" N ALA G 265 " --> pdb=" O ARG G 256 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ASP G 292 " --> pdb=" O THR G 278 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N GLU G 280 " --> pdb=" O LEU G 290 " (cutoff:3.500A) removed outlier: 5.409A pdb=" N LEU G 290 " --> pdb=" O GLU G 280 " (cutoff:3.500A) removed outlier: 7.105A pdb=" N ASP G 282 " --> pdb=" O VAL G 288 " (cutoff:3.500A) removed outlier: 5.773A pdb=" N VAL G 288 " --> pdb=" O ASP G 282 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 13 through 22 removed outlier: 3.911A pdb=" N ALA B 45 " --> pdb=" O VAL B 36 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N ILE B 210 " --> pdb=" O TYR B 94 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N TYR B 94 " --> pdb=" O ILE B 210 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N THR B 212 " --> pdb=" O ILE B 92 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 13 through 22 removed outlier: 3.911A pdb=" N ALA B 45 " --> pdb=" O VAL B 36 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 59 through 62 removed outlier: 8.557A pdb=" N PHE B 76 " --> pdb=" O ALA B 160 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N LYS B 155 " --> pdb=" O GLU B 147 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 59 through 62 removed outlier: 5.335A pdb=" N ARG B 71 " --> pdb=" O ALA B 238 " (cutoff:3.500A) removed outlier: 7.009A pdb=" N ALA B 238 " --> pdb=" O ARG B 71 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N ILE B 73 " --> pdb=" O THR B 236 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N THR B 236 " --> pdb=" O ILE B 73 " (cutoff:3.500A) removed outlier: 5.797A pdb=" N ASP B 234 " --> pdb=" O PRO B 75 " (cutoff:3.500A) removed outlier: 6.523A pdb=" N MET B 233 " --> pdb=" O LYS B 255 " (cutoff:3.500A) removed outlier: 5.231A pdb=" N LYS B 255 " --> pdb=" O MET B 233 " (cutoff:3.500A) removed outlier: 7.386A pdb=" N ALA B 235 " --> pdb=" O ALA B 253 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N ALA B 253 " --> pdb=" O ALA B 235 " (cutoff:3.500A) removed outlier: 10.988A pdb=" N TYR B 237 " --> pdb=" O HIS B 251 " (cutoff:3.500A) removed outlier: 10.614A pdb=" N HIS B 251 " --> pdb=" O TYR B 237 " (cutoff:3.500A) removed outlier: 12.458A pdb=" N TYR B 239 " --> pdb=" O ARG B 249 " (cutoff:3.500A) removed outlier: 11.236A pdb=" N ARG B 249 " --> pdb=" O TYR B 239 " (cutoff:3.500A) removed outlier: 10.516A pdb=" N THR B 241 " --> pdb=" O VAL B 247 " (cutoff:3.500A) removed outlier: 9.066A pdb=" N VAL B 247 " --> pdb=" O THR B 241 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N SER B 276 " --> pdb=" O LYS B 262 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N GLU B 264 " --> pdb=" O ILE B 274 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N ILE B 274 " --> pdb=" O GLU B 264 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N ASN B 266 " --> pdb=" O VAL B 272 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N VAL B 272 " --> pdb=" O ASN B 266 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 162 through 164 Processing sheet with id=AB6, first strand: chain 'D' and resid 13 through 22 removed outlier: 3.829A pdb=" N ALA D 45 " --> pdb=" O VAL D 36 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N SER D 214 " --> pdb=" O LEU D 91 " (cutoff:3.500A) removed outlier: 5.323A pdb=" N LEU D 91 " --> pdb=" O SER D 214 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'D' and resid 13 through 22 removed outlier: 3.829A pdb=" N ALA D 45 " --> pdb=" O VAL D 36 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'D' and resid 59 through 62 removed outlier: 8.531A pdb=" N PHE D 76 " --> pdb=" O ALA D 160 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N LYS D 155 " --> pdb=" O GLU D 147 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'D' and resid 59 through 62 removed outlier: 5.284A pdb=" N ARG D 71 " --> pdb=" O ALA D 238 " (cutoff:3.500A) removed outlier: 6.846A pdb=" N ALA D 238 " --> pdb=" O ARG D 71 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE D 73 " --> pdb=" O THR D 236 " (cutoff:3.500A) removed outlier: 7.251A pdb=" N THR D 236 " --> pdb=" O ILE D 73 " (cutoff:3.500A) removed outlier: 5.759A pdb=" N ASP D 234 " --> pdb=" O PRO D 75 " (cutoff:3.500A) removed outlier: 6.539A pdb=" N MET D 233 " --> pdb=" O LYS D 255 " (cutoff:3.500A) removed outlier: 5.245A pdb=" N LYS D 255 " --> pdb=" O MET D 233 " (cutoff:3.500A) removed outlier: 7.374A pdb=" N ALA D 235 " --> pdb=" O ALA D 253 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N ALA D 253 " --> pdb=" O ALA D 235 " (cutoff:3.500A) removed outlier: 10.992A pdb=" N TYR D 237 " --> pdb=" O HIS D 251 " (cutoff:3.500A) removed outlier: 10.603A pdb=" N HIS D 251 " --> pdb=" O TYR D 237 " (cutoff:3.500A) removed outlier: 12.445A pdb=" N TYR D 239 " --> pdb=" O ARG D 249 " (cutoff:3.500A) removed outlier: 11.275A pdb=" N ARG D 249 " --> pdb=" O TYR D 239 " (cutoff:3.500A) removed outlier: 10.669A pdb=" N THR D 241 " --> pdb=" O VAL D 247 " (cutoff:3.500A) removed outlier: 9.073A pdb=" N VAL D 247 " --> pdb=" O THR D 241 " (cutoff:3.500A) removed outlier: 6.119A pdb=" N GLU D 264 " --> pdb=" O ILE D 274 " (cutoff:3.500A) removed outlier: 5.571A pdb=" N ILE D 274 " --> pdb=" O GLU D 264 " (cutoff:3.500A) removed outlier: 7.171A pdb=" N ASN D 266 " --> pdb=" O VAL D 272 " (cutoff:3.500A) removed outlier: 5.805A pdb=" N VAL D 272 " --> pdb=" O ASN D 266 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'D' and resid 162 through 165 Processing sheet with id=AC2, first strand: chain 'F' and resid 13 through 22 removed outlier: 3.841A pdb=" N ALA F 45 " --> pdb=" O VAL F 36 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N SER F 214 " --> pdb=" O LEU F 91 " (cutoff:3.500A) removed outlier: 5.354A pdb=" N LEU F 91 " --> pdb=" O SER F 214 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'F' and resid 13 through 22 removed outlier: 3.841A pdb=" N ALA F 45 " --> pdb=" O VAL F 36 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'F' and resid 59 through 62 removed outlier: 8.557A pdb=" N PHE F 76 " --> pdb=" O ALA F 160 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N LYS F 155 " --> pdb=" O GLU F 147 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'F' and resid 59 through 62 removed outlier: 5.320A pdb=" N ARG F 71 " --> pdb=" O ALA F 238 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N ALA F 238 " --> pdb=" O ARG F 71 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N ILE F 73 " --> pdb=" O THR F 236 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N THR F 236 " --> pdb=" O ILE F 73 " (cutoff:3.500A) removed outlier: 5.821A pdb=" N ASP F 234 " --> pdb=" O PRO F 75 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N MET F 233 " --> pdb=" O LYS F 255 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N LYS F 255 " --> pdb=" O MET F 233 " (cutoff:3.500A) removed outlier: 7.425A pdb=" N ALA F 235 " --> pdb=" O ALA F 253 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N ALA F 253 " --> pdb=" O ALA F 235 " (cutoff:3.500A) removed outlier: 11.001A pdb=" N TYR F 237 " --> pdb=" O HIS F 251 " (cutoff:3.500A) removed outlier: 10.646A pdb=" N HIS F 251 " --> pdb=" O TYR F 237 " (cutoff:3.500A) removed outlier: 12.491A pdb=" N TYR F 239 " --> pdb=" O ARG F 249 " (cutoff:3.500A) removed outlier: 11.345A pdb=" N ARG F 249 " --> pdb=" O TYR F 239 " (cutoff:3.500A) removed outlier: 10.689A pdb=" N THR F 241 " --> pdb=" O VAL F 247 " (cutoff:3.500A) removed outlier: 8.974A pdb=" N VAL F 247 " --> pdb=" O THR F 241 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N SER F 276 " --> pdb=" O LYS F 262 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N GLU F 264 " --> pdb=" O ILE F 274 " (cutoff:3.500A) removed outlier: 5.466A pdb=" N ILE F 274 " --> pdb=" O GLU F 264 " (cutoff:3.500A) removed outlier: 7.127A pdb=" N ASN F 266 " --> pdb=" O VAL F 272 " (cutoff:3.500A) removed outlier: 5.771A pdb=" N VAL F 272 " --> pdb=" O ASN F 266 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'F' and resid 162 through 165 removed outlier: 3.513A pdb=" N GLY F 168 " --> pdb=" O THR F 165 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'H' and resid 13 through 22 removed outlier: 3.907A pdb=" N ALA H 45 " --> pdb=" O VAL H 36 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ILE H 210 " --> pdb=" O LEU H 95 " (cutoff:3.500A) removed outlier: 6.080A pdb=" N SER H 214 " --> pdb=" O LEU H 91 " (cutoff:3.500A) removed outlier: 5.392A pdb=" N LEU H 91 " --> pdb=" O SER H 214 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'H' and resid 13 through 22 removed outlier: 3.907A pdb=" N ALA H 45 " --> pdb=" O VAL H 36 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'H' and resid 59 through 62 removed outlier: 8.555A pdb=" N PHE H 76 " --> pdb=" O ALA H 160 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N LYS H 155 " --> pdb=" O GLU H 147 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'H' and resid 59 through 62 removed outlier: 5.289A pdb=" N ARG H 71 " --> pdb=" O ALA H 238 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N ALA H 238 " --> pdb=" O ARG H 71 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N ILE H 73 " --> pdb=" O THR H 236 " (cutoff:3.500A) removed outlier: 7.259A pdb=" N THR H 236 " --> pdb=" O ILE H 73 " (cutoff:3.500A) removed outlier: 5.805A pdb=" N ASP H 234 " --> pdb=" O PRO H 75 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N MET H 233 " --> pdb=" O LYS H 255 " (cutoff:3.500A) removed outlier: 5.249A pdb=" N LYS H 255 " --> pdb=" O MET H 233 " (cutoff:3.500A) removed outlier: 7.372A pdb=" N ALA H 235 " --> pdb=" O ALA H 253 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N ALA H 253 " --> pdb=" O ALA H 235 " (cutoff:3.500A) removed outlier: 10.961A pdb=" N TYR H 237 " --> pdb=" O HIS H 251 " (cutoff:3.500A) removed outlier: 10.585A pdb=" N HIS H 251 " --> pdb=" O TYR H 237 " (cutoff:3.500A) removed outlier: 12.438A pdb=" N TYR H 239 " --> pdb=" O ARG H 249 " (cutoff:3.500A) removed outlier: 11.228A pdb=" N ARG H 249 " --> pdb=" O TYR H 239 " (cutoff:3.500A) removed outlier: 10.559A pdb=" N THR H 241 " --> pdb=" O VAL H 247 " (cutoff:3.500A) removed outlier: 9.130A pdb=" N VAL H 247 " --> pdb=" O THR H 241 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N SER H 276 " --> pdb=" O LYS H 262 " (cutoff:3.500A) removed outlier: 6.295A pdb=" N GLU H 264 " --> pdb=" O ILE H 274 " (cutoff:3.500A) removed outlier: 5.625A pdb=" N ILE H 274 " --> pdb=" O GLU H 264 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N ASN H 266 " --> pdb=" O VAL H 272 " (cutoff:3.500A) removed outlier: 5.835A pdb=" N VAL H 272 " --> pdb=" O ASN H 266 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'H' and resid 162 through 164 837 hydrogen bonds defined for protein. 2298 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 8.25 Time building geometry restraints manager: 5.22 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 2960 1.32 - 1.44: 5080 1.44 - 1.57: 9801 1.57 - 1.69: 2 1.69 - 1.81: 48 Bond restraints: 17891 Sorted by residual: bond pdb=" C LYS H 3 " pdb=" O LYS H 3 " ideal model delta sigma weight residual 1.231 1.407 -0.176 2.00e-02 2.50e+03 7.74e+01 bond pdb=" CA SER D 203 " pdb=" CB SER D 203 " ideal model delta sigma weight residual 1.535 1.484 0.051 1.19e-02 7.06e+03 1.84e+01 bond pdb=" N ILE F 7 " pdb=" CA ILE F 7 " ideal model delta sigma weight residual 1.459 1.505 -0.046 1.25e-02 6.40e+03 1.36e+01 bond pdb=" N ILE D 92 " pdb=" CA ILE D 92 " ideal model delta sigma weight residual 1.456 1.490 -0.034 9.50e-03 1.11e+04 1.24e+01 bond pdb=" CA SER B 208 " pdb=" CB SER B 208 " ideal model delta sigma weight residual 1.528 1.489 0.040 1.13e-02 7.83e+03 1.24e+01 ... (remaining 17886 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.41: 23181 3.41 - 6.82: 972 6.82 - 10.23: 17 10.23 - 13.64: 3 13.64 - 17.05: 4 Bond angle restraints: 24177 Sorted by residual: angle pdb=" O LYS H 3 " pdb=" C LYS H 3 " pdb=" CA BLYS H 3 " ideal model delta sigma weight residual 120.80 135.21 -14.41 1.70e+00 3.46e-01 7.18e+01 angle pdb=" O LYS H 3 " pdb=" C LYS H 3 " pdb=" CA ALYS H 3 " ideal model delta sigma weight residual 120.80 135.18 -14.38 1.70e+00 3.46e-01 7.15e+01 angle pdb=" N GLY A 176 " pdb=" CA GLY A 176 " pdb=" C GLY A 176 " ideal model delta sigma weight residual 115.80 103.63 12.17 1.74e+00 3.30e-01 4.89e+01 angle pdb=" N GLY E 176 " pdb=" CA GLY E 176 " pdb=" C GLY E 176 " ideal model delta sigma weight residual 115.46 104.26 11.20 1.63e+00 3.76e-01 4.72e+01 angle pdb=" CA GLY D 168 " pdb=" C GLY D 168 " pdb=" O GLY D 168 " ideal model delta sigma weight residual 122.23 117.61 4.62 6.90e-01 2.10e+00 4.48e+01 ... (remaining 24172 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 25.91: 9001 25.91 - 51.82: 1298 51.82 - 77.73: 351 77.73 - 103.65: 10 103.65 - 129.56: 11 Dihedral angle restraints: 10671 sinusoidal: 4360 harmonic: 6311 Sorted by residual: dihedral pdb=" CA GLY A 178 " pdb=" C GLY A 178 " pdb=" N PRO A 179 " pdb=" CA PRO A 179 " ideal model delta harmonic sigma weight residual -180.00 -50.44 -129.56 0 5.00e+00 4.00e-02 6.71e+02 dihedral pdb=" CA GLY C 178 " pdb=" C GLY C 178 " pdb=" N PRO C 179 " pdb=" CA PRO C 179 " ideal model delta harmonic sigma weight residual 180.00 52.29 127.71 0 5.00e+00 4.00e-02 6.52e+02 dihedral pdb=" CA GLY E 178 " pdb=" C GLY E 178 " pdb=" N PRO E 179 " pdb=" CA PRO E 179 " ideal model delta harmonic sigma weight residual -180.00 -52.48 -127.52 0 5.00e+00 4.00e-02 6.50e+02 ... (remaining 10668 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.137: 1753 0.137 - 0.275: 734 0.275 - 0.412: 56 0.412 - 0.549: 0 0.549 - 0.686: 2 Chirality restraints: 2545 Sorted by residual: chirality pdb=" CA PRO H 96 " pdb=" N PRO H 96 " pdb=" C PRO H 96 " pdb=" CB PRO H 96 " both_signs ideal model delta sigma weight residual False 2.72 2.03 0.69 2.00e-01 2.50e+01 1.18e+01 chirality pdb=" CA ASN H 167 " pdb=" N ASN H 167 " pdb=" C ASN H 167 " pdb=" CB ASN H 167 " both_signs ideal model delta sigma weight residual False 2.51 1.87 0.64 2.00e-01 2.50e+01 1.03e+01 chirality pdb=" CA BLYS H 3 " pdb=" N LYS H 3 " pdb=" C LYS H 3 " pdb=" CB BLYS H 3 " both_signs ideal model delta sigma weight residual False 2.51 2.15 0.36 2.00e-01 2.50e+01 3.30e+00 ... (remaining 2542 not shown) Planarity restraints: 3113 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA THR H 278 " 0.016 2.00e-02 2.50e+03 3.15e-02 9.91e+00 pdb=" C THR H 278 " -0.054 2.00e-02 2.50e+03 pdb=" O THR H 278 " 0.020 2.00e-02 2.50e+03 pdb=" N PRO H 279 " 0.019 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THR B 278 " 0.015 2.00e-02 2.50e+03 3.02e-02 9.09e+00 pdb=" C THR B 278 " -0.052 2.00e-02 2.50e+03 pdb=" O THR B 278 " 0.019 2.00e-02 2.50e+03 pdb=" N PRO B 279 " 0.018 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASP A 71 " 0.012 2.00e-02 2.50e+03 2.44e-02 5.93e+00 pdb=" C ASP A 71 " -0.042 2.00e-02 2.50e+03 pdb=" O ASP A 71 " 0.016 2.00e-02 2.50e+03 pdb=" N TYR A 72 " 0.015 2.00e-02 2.50e+03 ... (remaining 3110 not shown) Histogram of nonbonded interaction distances: 1.69 - 2.33: 6 2.33 - 2.98: 8339 2.98 - 3.62: 22588 3.62 - 4.26: 43844 4.26 - 4.90: 71766 Nonbonded interactions: 146543 Sorted by model distance: nonbonded pdb=" O ASP A 235 " pdb=" OD1 ASP A 235 " model vdw 1.693 3.040 nonbonded pdb=" NH2 ARG A 233 " pdb=" OD1 ASP A 235 " model vdw 1.774 3.120 nonbonded pdb=" CA LYS A 49 " pdb=" NE2 GLN A 234 " model vdw 1.962 3.550 nonbonded pdb=" N LYS A 49 " pdb=" NE2 GLN A 234 " model vdw 2.056 3.200 nonbonded pdb=" O ASP A 48 " pdb=" NE2 GLN A 234 " model vdw 2.065 3.120 ... (remaining 146538 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 'A' selection = chain 'C' selection = chain 'E' selection = chain 'G' } ncs_group { reference = (chain 'B' and resid 4 through 280) selection = (chain 'D' and resid 4 through 280) selection = (chain 'F' and resid 4 through 280) selection = (chain 'H' and resid 4 through 280) } 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=0.40 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 266.360 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: 0.690 Check model and map are aligned: 0.130 Set scattering table: 0.150 Process input model: 45.970 Find NCS groups from input model: 0.920 Set up NCS constraints: 0.090 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:3.210 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 317.550 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7715 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 : 0.012 0.176 17891 Z= 0.907 Angle : 1.671 17.053 24177 Z= 1.209 Chirality : 0.130 0.686 2545 Planarity : 0.005 0.031 3113 Dihedral : 24.080 129.557 6621 Min Nonbonded Distance : 1.693 Molprobity Statistics. All-atom Clashscore : 4.61 Ramachandran Plot: Outliers : 0.76 % Allowed : 5.85 % Favored : 93.39 % Rotamer: Outliers : 32.81 % Allowed : 14.92 % Favored : 52.27 % Cbeta Deviations : 0.30 % Peptide Plane: Cis-proline : 6.94 % Cis-general : 0.00 % Twisted Proline : 15.28 % 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: -1.19 (0.17), residues: 2104 helix: -3.38 (0.58), residues: 24 sheet: -0.17 (0.15), residues: 1172 loop : -1.49 (0.17), residues: 908 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.004 TRP D 156 HIS 0.010 0.003 HIS D 215 PHE 0.020 0.002 PHE C 109 TYR 0.028 0.003 TYR E 117 ARG 0.004 0.001 ARG B 249 Details of bonding type rmsd hydrogen bonds : bond 0.18405 ( 745) hydrogen bonds : angle 9.81322 ( 2298) covalent geometry : bond 0.01236 (17891) covalent geometry : angle 1.67117 (24177) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4208 Ramachandran restraints generated. 2104 Oldfield, 0 Emsley, 2104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4208 Ramachandran restraints generated. 2104 Oldfield, 0 Emsley, 2104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1137 residues out of total 1915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 627 poor density : 510 time to evaluate : 1.987 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 18 THR cc_start: 0.7141 (OUTLIER) cc_final: 0.6851 (p) REVERT: A 75 SER cc_start: 0.9021 (t) cc_final: 0.8416 (p) REVERT: A 76 LYS cc_start: 0.8703 (OUTLIER) cc_final: 0.8417 (pttt) REVERT: A 106 ASN cc_start: 0.8008 (t0) cc_final: 0.7496 (t0) REVERT: A 188 THR cc_start: 0.8744 (OUTLIER) cc_final: 0.8486 (p) REVERT: A 198 ARG cc_start: 0.8305 (OUTLIER) cc_final: 0.6923 (mpt180) REVERT: A 207 ASN cc_start: 0.8972 (t0) cc_final: 0.8754 (t0) REVERT: A 252 LEU cc_start: 0.8526 (OUTLIER) cc_final: 0.8095 (tt) REVERT: A 270 PHE cc_start: 0.8083 (OUTLIER) cc_final: 0.7475 (t80) REVERT: A 278 THR cc_start: 0.8623 (OUTLIER) cc_final: 0.8377 (p) REVERT: A 282 ASP cc_start: 0.7966 (t0) cc_final: 0.7715 (t0) REVERT: C 17 VAL cc_start: 0.7755 (OUTLIER) cc_final: 0.7507 (p) REVERT: C 75 SER cc_start: 0.8994 (t) cc_final: 0.8430 (p) REVERT: C 99 ASP cc_start: 0.8522 (t70) cc_final: 0.8297 (t70) REVERT: C 106 ASN cc_start: 0.7971 (t0) cc_final: 0.7714 (t0) REVERT: C 118 THR cc_start: 0.8854 (m) cc_final: 0.8356 (p) REVERT: C 188 THR cc_start: 0.8803 (OUTLIER) cc_final: 0.8571 (p) REVERT: C 198 ARG cc_start: 0.8272 (OUTLIER) cc_final: 0.6934 (mpt180) REVERT: C 270 PHE cc_start: 0.8100 (OUTLIER) cc_final: 0.7482 (t80) REVERT: C 276 LYS cc_start: 0.8440 (OUTLIER) cc_final: 0.7882 (tttm) REVERT: C 282 ASP cc_start: 0.8066 (t0) cc_final: 0.7784 (t0) REVERT: E 75 SER cc_start: 0.9014 (t) cc_final: 0.8437 (p) REVERT: E 99 ASP cc_start: 0.8467 (t70) cc_final: 0.8144 (t0) REVERT: E 106 ASN cc_start: 0.7946 (t0) cc_final: 0.7665 (t0) REVERT: E 182 ARG cc_start: 0.8540 (OUTLIER) cc_final: 0.8241 (mtp180) REVERT: E 188 THR cc_start: 0.8822 (OUTLIER) cc_final: 0.8558 (p) REVERT: E 198 ARG cc_start: 0.8289 (OUTLIER) cc_final: 0.6889 (mpt180) REVERT: E 270 PHE cc_start: 0.7892 (OUTLIER) cc_final: 0.7130 (t80) REVERT: E 282 ASP cc_start: 0.8045 (t0) cc_final: 0.7774 (t0) REVERT: G 75 SER cc_start: 0.9019 (t) cc_final: 0.8438 (p) REVERT: G 106 ASN cc_start: 0.7968 (t0) cc_final: 0.7697 (t0) REVERT: G 107 GLU cc_start: 0.7482 (OUTLIER) cc_final: 0.7267 (mt-10) REVERT: G 182 ARG cc_start: 0.8475 (OUTLIER) cc_final: 0.8210 (mtp180) REVERT: G 188 THR cc_start: 0.8767 (OUTLIER) cc_final: 0.8520 (p) REVERT: G 198 ARG cc_start: 0.8395 (OUTLIER) cc_final: 0.6807 (mpt180) REVERT: G 270 PHE cc_start: 0.7937 (OUTLIER) cc_final: 0.7225 (t80) REVERT: G 272 THR cc_start: 0.9245 (OUTLIER) cc_final: 0.8583 (p) REVERT: B 30 ASN cc_start: 0.8547 (m110) cc_final: 0.8147 (m110) REVERT: B 43 LYS cc_start: 0.7532 (OUTLIER) cc_final: 0.7258 (ptpt) REVERT: B 59 THR cc_start: 0.8137 (OUTLIER) cc_final: 0.7877 (p) REVERT: B 63 LEU cc_start: 0.7828 (OUTLIER) cc_final: 0.7611 (mt) REVERT: B 64 LYS cc_start: 0.8050 (OUTLIER) cc_final: 0.7435 (pttp) REVERT: B 73 ILE cc_start: 0.8973 (OUTLIER) cc_final: 0.8749 (mm) REVERT: B 79 ASN cc_start: 0.7950 (OUTLIER) cc_final: 0.7490 (p0) REVERT: B 96 PRO cc_start: 0.9064 (OUTLIER) cc_final: 0.8646 (Cg_exo) REVERT: B 134 THR cc_start: 0.9078 (m) cc_final: 0.8751 (p) REVERT: B 189 ASP cc_start: 0.8191 (m-30) cc_final: 0.7966 (m-30) REVERT: B 202 GLN cc_start: 0.8160 (OUTLIER) cc_final: 0.7606 (tt0) REVERT: B 211 THR cc_start: 0.8365 (OUTLIER) cc_final: 0.8111 (p) REVERT: B 248 ASP cc_start: 0.7984 (OUTLIER) cc_final: 0.7308 (p0) REVERT: B 275 LYS cc_start: 0.8194 (OUTLIER) cc_final: 0.6716 (ttmt) REVERT: D 30 ASN cc_start: 0.8596 (m110) cc_final: 0.8327 (m110) REVERT: D 59 THR cc_start: 0.8090 (OUTLIER) cc_final: 0.7801 (p) REVERT: D 60 TYR cc_start: 0.8572 (m-80) cc_final: 0.7915 (m-80) REVERT: D 73 ILE cc_start: 0.8994 (OUTLIER) cc_final: 0.8752 (mm) REVERT: D 79 ASN cc_start: 0.7859 (OUTLIER) cc_final: 0.7635 (p0) REVERT: D 96 PRO cc_start: 0.9066 (OUTLIER) cc_final: 0.8630 (Cg_exo) REVERT: D 109 LEU cc_start: 0.7869 (OUTLIER) cc_final: 0.7605 (mt) REVERT: D 113 ILE cc_start: 0.7332 (OUTLIER) cc_final: 0.6973 (tp) REVERT: D 129 PHE cc_start: 0.7128 (m-10) cc_final: 0.6706 (m-80) REVERT: D 134 THR cc_start: 0.9104 (m) cc_final: 0.8785 (p) REVERT: D 159 LYS cc_start: 0.8334 (OUTLIER) cc_final: 0.8060 (mttp) REVERT: D 202 GLN cc_start: 0.8139 (OUTLIER) cc_final: 0.7870 (tt0) REVERT: D 211 THR cc_start: 0.8359 (OUTLIER) cc_final: 0.8154 (p) REVERT: D 248 ASP cc_start: 0.8061 (OUTLIER) cc_final: 0.7509 (p0) REVERT: F 50 MET cc_start: 0.9142 (OUTLIER) cc_final: 0.8927 (mtt) REVERT: F 60 TYR cc_start: 0.8786 (m-80) cc_final: 0.8174 (m-80) REVERT: F 73 ILE cc_start: 0.8983 (OUTLIER) cc_final: 0.8724 (mm) REVERT: F 79 ASN cc_start: 0.7842 (OUTLIER) cc_final: 0.7484 (p0) REVERT: F 96 PRO cc_start: 0.9076 (OUTLIER) cc_final: 0.8625 (Cg_exo) REVERT: F 104 ASP cc_start: 0.7603 (OUTLIER) cc_final: 0.7311 (t0) REVERT: F 134 THR cc_start: 0.9036 (m) cc_final: 0.8696 (p) REVERT: F 155 LYS cc_start: 0.7410 (OUTLIER) cc_final: 0.7148 (tttp) REVERT: F 189 ASP cc_start: 0.8232 (m-30) cc_final: 0.8007 (m-30) REVERT: F 202 GLN cc_start: 0.8128 (OUTLIER) cc_final: 0.7779 (tt0) REVERT: F 211 THR cc_start: 0.8415 (OUTLIER) cc_final: 0.8210 (p) REVERT: F 248 ASP cc_start: 0.7998 (OUTLIER) cc_final: 0.7497 (p0) REVERT: H 73 ILE cc_start: 0.8939 (OUTLIER) cc_final: 0.8660 (mm) REVERT: H 79 ASN cc_start: 0.7818 (OUTLIER) cc_final: 0.7603 (p0) REVERT: H 111 TYR cc_start: 0.5978 (m-80) cc_final: 0.5277 (m-80) REVERT: H 129 PHE cc_start: 0.7027 (m-10) cc_final: 0.6556 (m-80) REVERT: H 134 THR cc_start: 0.9033 (m) cc_final: 0.8708 (p) REVERT: H 189 ASP cc_start: 0.8190 (m-30) cc_final: 0.7989 (m-30) REVERT: H 202 GLN cc_start: 0.8153 (OUTLIER) cc_final: 0.7814 (tt0) REVERT: H 211 THR cc_start: 0.8421 (OUTLIER) cc_final: 0.8211 (p) REVERT: H 242 ARG cc_start: 0.7163 (OUTLIER) cc_final: 0.6818 (mmp-170) REVERT: H 248 ASP cc_start: 0.8079 (OUTLIER) cc_final: 0.7497 (p0) REVERT: H 262 LYS cc_start: 0.7982 (mtpp) cc_final: 0.7589 (mttm) outliers start: 627 outliers final: 90 residues processed: 912 average time/residue: 0.3911 time to fit residues: 496.1505 Evaluate side-chains 363 residues out of total 1915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 148 poor density : 215 time to evaluate : 2.111 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 THR Chi-restraints excluded: chain A residue 21 LYS Chi-restraints excluded: chain A residue 29 ASP Chi-restraints excluded: chain A residue 76 LYS Chi-restraints excluded: chain A residue 86 SER Chi-restraints excluded: chain A residue 91 SER Chi-restraints excluded: chain A residue 94 SER Chi-restraints excluded: chain A residue 117 TYR Chi-restraints excluded: chain A residue 140 SER Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 188 THR Chi-restraints excluded: chain A residue 192 GLU Chi-restraints excluded: chain A residue 198 ARG Chi-restraints excluded: chain A residue 220 SER Chi-restraints excluded: chain A residue 234 GLN Chi-restraints excluded: chain A residue 252 LEU Chi-restraints excluded: chain A residue 270 PHE Chi-restraints excluded: chain A residue 278 THR Chi-restraints excluded: chain A residue 300 LYS Chi-restraints excluded: chain C residue 17 VAL Chi-restraints excluded: chain C residue 21 LYS Chi-restraints excluded: chain C residue 29 ASP Chi-restraints excluded: chain C residue 42 ILE Chi-restraints excluded: chain C residue 57 THR Chi-restraints excluded: chain C residue 86 SER Chi-restraints excluded: chain C residue 115 LEU Chi-restraints excluded: chain C residue 117 TYR Chi-restraints excluded: chain C residue 139 PHE Chi-restraints excluded: chain C residue 154 LEU Chi-restraints excluded: chain C residue 188 THR Chi-restraints excluded: chain C residue 192 GLU Chi-restraints excluded: chain C residue 198 ARG Chi-restraints excluded: chain C residue 220 SER Chi-restraints excluded: chain C residue 248 ARG Chi-restraints excluded: chain C residue 270 PHE Chi-restraints excluded: chain C residue 276 LYS Chi-restraints excluded: chain E residue 21 LYS Chi-restraints excluded: chain E residue 29 ASP Chi-restraints excluded: chain E residue 86 SER Chi-restraints excluded: chain E residue 117 TYR Chi-restraints excluded: chain E residue 139 PHE Chi-restraints excluded: chain E residue 140 SER Chi-restraints excluded: chain E residue 182 ARG Chi-restraints excluded: chain E residue 188 THR Chi-restraints excluded: chain E residue 192 GLU Chi-restraints excluded: chain E residue 198 ARG Chi-restraints excluded: chain E residue 220 SER Chi-restraints excluded: chain E residue 248 ARG Chi-restraints excluded: chain E residue 270 PHE Chi-restraints excluded: chain E residue 300 LYS Chi-restraints excluded: chain G residue 21 LYS Chi-restraints excluded: chain G residue 29 ASP Chi-restraints excluded: chain G residue 86 SER Chi-restraints excluded: chain G residue 88 SER Chi-restraints excluded: chain G residue 107 GLU Chi-restraints excluded: chain G residue 140 SER Chi-restraints excluded: chain G residue 173 MET Chi-restraints excluded: chain G residue 182 ARG Chi-restraints excluded: chain G residue 188 THR Chi-restraints excluded: chain G residue 192 GLU Chi-restraints excluded: chain G residue 198 ARG Chi-restraints excluded: chain G residue 220 SER Chi-restraints excluded: chain G residue 248 ARG Chi-restraints excluded: chain G residue 270 PHE Chi-restraints excluded: chain G residue 272 THR Chi-restraints excluded: chain G residue 295 GLU Chi-restraints excluded: chain G residue 300 LYS Chi-restraints excluded: chain B residue 20 ILE Chi-restraints excluded: chain B residue 43 LYS Chi-restraints excluded: chain B residue 49 LYS Chi-restraints excluded: chain B residue 59 THR Chi-restraints excluded: chain B residue 61 SER Chi-restraints excluded: chain B residue 62 ASP Chi-restraints excluded: chain B residue 63 LEU Chi-restraints excluded: chain B residue 64 LYS Chi-restraints excluded: chain B residue 69 ILE Chi-restraints excluded: chain B residue 73 ILE Chi-restraints excluded: chain B residue 79 ASN Chi-restraints excluded: chain B residue 81 SER Chi-restraints excluded: chain B residue 82 LEU Chi-restraints excluded: chain B residue 96 PRO Chi-restraints excluded: chain B residue 106 SER Chi-restraints excluded: chain B residue 171 SER Chi-restraints excluded: chain B residue 202 GLN Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 233 MET Chi-restraints excluded: chain B residue 248 ASP Chi-restraints excluded: chain B residue 275 LYS Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain B residue 278 THR Chi-restraints excluded: chain B residue 279 PRO Chi-restraints excluded: chain D residue 7 ILE Chi-restraints excluded: chain D residue 59 THR Chi-restraints excluded: chain D residue 61 SER Chi-restraints excluded: chain D residue 62 ASP Chi-restraints excluded: chain D residue 73 ILE Chi-restraints excluded: chain D residue 79 ASN Chi-restraints excluded: chain D residue 81 SER Chi-restraints excluded: chain D residue 82 LEU Chi-restraints excluded: chain D residue 96 PRO Chi-restraints excluded: chain D residue 106 SER Chi-restraints excluded: chain D residue 109 LEU Chi-restraints excluded: chain D residue 113 ILE Chi-restraints excluded: chain D residue 159 LYS Chi-restraints excluded: chain D residue 171 SER Chi-restraints excluded: chain D residue 202 GLN Chi-restraints excluded: chain D residue 211 THR Chi-restraints excluded: chain D residue 233 MET Chi-restraints excluded: chain D residue 248 ASP Chi-restraints excluded: chain D residue 264 GLU Chi-restraints excluded: chain D residue 276 SER Chi-restraints excluded: chain D residue 278 THR Chi-restraints excluded: chain D residue 279 PRO Chi-restraints excluded: chain F residue 3 LYS Chi-restraints excluded: chain F residue 50 MET Chi-restraints excluded: chain F residue 62 ASP Chi-restraints excluded: chain F residue 73 ILE Chi-restraints excluded: chain F residue 79 ASN Chi-restraints excluded: chain F residue 81 SER Chi-restraints excluded: chain F residue 82 LEU Chi-restraints excluded: chain F residue 96 PRO Chi-restraints excluded: chain F residue 104 ASP Chi-restraints excluded: chain F residue 106 SER Chi-restraints excluded: chain F residue 109 LEU Chi-restraints excluded: chain F residue 155 LYS Chi-restraints excluded: chain F residue 171 SER Chi-restraints excluded: chain F residue 202 GLN Chi-restraints excluded: chain F residue 210 ILE Chi-restraints excluded: chain F residue 211 THR Chi-restraints excluded: chain F residue 233 MET Chi-restraints excluded: chain F residue 248 ASP Chi-restraints excluded: chain F residue 276 SER Chi-restraints excluded: chain F residue 278 THR Chi-restraints excluded: chain H residue 62 ASP Chi-restraints excluded: chain H residue 73 ILE Chi-restraints excluded: chain H residue 79 ASN Chi-restraints excluded: chain H residue 81 SER Chi-restraints excluded: chain H residue 82 LEU Chi-restraints excluded: chain H residue 96 PRO Chi-restraints excluded: chain H residue 106 SER Chi-restraints excluded: chain H residue 202 GLN Chi-restraints excluded: chain H residue 211 THR Chi-restraints excluded: chain H residue 233 MET Chi-restraints excluded: chain H residue 242 ARG Chi-restraints excluded: chain H residue 248 ASP Chi-restraints excluded: chain H residue 277 ILE Chi-restraints excluded: chain H residue 278 THR Chi-restraints excluded: chain H residue 279 PRO Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 179 optimal weight: 3.9990 chunk 160 optimal weight: 0.0010 chunk 89 optimal weight: 3.9990 chunk 54 optimal weight: 3.9990 chunk 108 optimal weight: 9.9990 chunk 85 optimal weight: 0.9990 chunk 166 optimal weight: 0.7980 chunk 64 optimal weight: 5.9990 chunk 101 optimal weight: 9.9990 chunk 123 optimal weight: 1.9990 chunk 192 optimal weight: 0.8980 overall best weight: 0.9390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 104 ASN A 113 ASN A 144 ASN A 266 ASN A 298 ASN ** C 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 70 ASN C 110 GLN C 206 GLN ** C 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 70 ASN ** E 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 223 ASN E 266 ASN ** G 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 113 ASN G 247 GLN G 266 ASN G 298 ASN B 77 GLN B 79 ASN B 88 ASN B 150 ASN B 206 ASN D 150 ASN D 167 ASN D 266 ASN F 150 ASN F 167 ASN F 243 HIS F 266 ASN H 77 GLN H 79 ASN H 130 ASN H 141 ASN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3777 r_free = 0.3777 target = 0.138220 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3482 r_free = 0.3482 target = 0.116501 restraints weight = 34272.089| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3551 r_free = 0.3551 target = 0.121553 restraints weight = 15112.801| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3595 r_free = 0.3595 target = 0.124862 restraints weight = 8748.087| |-----------------------------------------------------------------------------| r_work (final): 0.3577 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3599 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3599 r_free = 0.3599 target_work(ls_wunit_k1) = 0.122 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3599 r_free = 0.3599 target_work(ls_wunit_k1) = 0.122 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| r_final: 0.3599 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7962 moved from start: 0.3633 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 17891 Z= 0.139 Angle : 0.632 7.630 24177 Z= 0.348 Chirality : 0.046 0.356 2545 Planarity : 0.006 0.082 3113 Dihedral : 12.125 88.514 2674 Min Nonbonded Distance : 2.373 Molprobity Statistics. All-atom Clashscore : 6.72 Ramachandran Plot: Outliers : 0.95 % Allowed : 3.37 % Favored : 95.67 % Rotamer: Outliers : 7.82 % Allowed : 23.47 % Favored : 68.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.94 % Cis-general : 0.00 % Twisted Proline : 13.89 % 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: -0.36 (0.18), residues: 2104 helix: -2.45 (0.61), residues: 48 sheet: 0.38 (0.15), residues: 1220 loop : -0.96 (0.20), residues: 836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP A 177 HIS 0.014 0.001 HIS F 243 PHE 0.016 0.002 PHE A 74 TYR 0.023 0.001 TYR A 78 ARG 0.006 0.001 ARG B 24 Details of bonding type rmsd hydrogen bonds : bond 0.04210 ( 745) hydrogen bonds : angle 6.46918 ( 2298) covalent geometry : bond 0.00310 (17891) covalent geometry : angle 0.63243 (24177) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4208 Ramachandran restraints generated. 2104 Oldfield, 0 Emsley, 2104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4208 Ramachandran restraints generated. 2104 Oldfield, 0 Emsley, 2104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 333 residues out of total 1915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 148 poor density : 185 time to evaluate : 1.939 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 18 THR cc_start: 0.6314 (OUTLIER) cc_final: 0.6101 (p) REVERT: A 188 THR cc_start: 0.8770 (OUTLIER) cc_final: 0.8557 (p) REVERT: A 198 ARG cc_start: 0.8257 (mtt180) cc_final: 0.7104 (mpt180) REVERT: A 270 PHE cc_start: 0.8157 (OUTLIER) cc_final: 0.7579 (t80) REVERT: A 278 THR cc_start: 0.8889 (OUTLIER) cc_final: 0.8502 (t) REVERT: C 198 ARG cc_start: 0.8281 (mtt180) cc_final: 0.7143 (mpt180) REVERT: C 270 PHE cc_start: 0.8198 (OUTLIER) cc_final: 0.7636 (t80) REVERT: E 183 ASP cc_start: 0.7615 (t0) cc_final: 0.7101 (t0) REVERT: E 188 THR cc_start: 0.8791 (OUTLIER) cc_final: 0.8561 (p) REVERT: E 198 ARG cc_start: 0.8338 (OUTLIER) cc_final: 0.7294 (mpt180) REVERT: E 270 PHE cc_start: 0.8044 (OUTLIER) cc_final: 0.7499 (t80) REVERT: G 183 ASP cc_start: 0.7581 (t0) cc_final: 0.7092 (t0) REVERT: G 188 THR cc_start: 0.8769 (OUTLIER) cc_final: 0.8556 (p) REVERT: G 198 ARG cc_start: 0.8317 (mtp85) cc_final: 0.6845 (mpt180) REVERT: G 270 PHE cc_start: 0.8160 (OUTLIER) cc_final: 0.7576 (t80) REVERT: G 272 THR cc_start: 0.9197 (OUTLIER) cc_final: 0.8957 (m) REVERT: B 29 GLN cc_start: 0.8215 (mt0) cc_final: 0.7999 (mt0) REVERT: B 60 TYR cc_start: 0.8548 (m-80) cc_final: 0.8102 (m-80) REVERT: B 64 LYS cc_start: 0.7997 (OUTLIER) cc_final: 0.7620 (pttp) REVERT: B 248 ASP cc_start: 0.8012 (OUTLIER) cc_final: 0.7438 (p0) REVERT: D 79 ASN cc_start: 0.7856 (OUTLIER) cc_final: 0.7007 (p0) REVERT: D 113 ILE cc_start: 0.7531 (OUTLIER) cc_final: 0.7086 (tp) REVERT: D 129 PHE cc_start: 0.7192 (m-10) cc_final: 0.6932 (m-80) REVERT: D 202 GLN cc_start: 0.7826 (OUTLIER) cc_final: 0.7621 (tt0) REVERT: D 248 ASP cc_start: 0.8083 (OUTLIER) cc_final: 0.7749 (p0) REVERT: F 29 GLN cc_start: 0.8192 (mt0) cc_final: 0.7984 (mt0) REVERT: F 60 TYR cc_start: 0.8711 (m-80) cc_final: 0.8361 (m-80) REVERT: F 202 GLN cc_start: 0.7829 (OUTLIER) cc_final: 0.7478 (tt0) REVERT: F 248 ASP cc_start: 0.8041 (OUTLIER) cc_final: 0.7710 (p0) REVERT: F 262 LYS cc_start: 0.7978 (mtpp) cc_final: 0.7756 (mttm) REVERT: F 264 GLU cc_start: 0.8105 (OUTLIER) cc_final: 0.7551 (tm-30) REVERT: H 202 GLN cc_start: 0.7809 (OUTLIER) cc_final: 0.7492 (tt0) REVERT: H 248 ASP cc_start: 0.8123 (OUTLIER) cc_final: 0.7802 (p0) REVERT: H 262 LYS cc_start: 0.7966 (mtpp) cc_final: 0.7685 (mttm) outliers start: 148 outliers final: 63 residues processed: 312 average time/residue: 0.3003 time to fit residues: 141.5787 Evaluate side-chains 223 residues out of total 1915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 85 poor density : 138 time to evaluate : 1.952 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 THR Chi-restraints excluded: chain A residue 25 THR Chi-restraints excluded: chain A residue 29 ASP Chi-restraints excluded: chain A residue 44 ASP Chi-restraints excluded: chain A residue 50 ASP Chi-restraints excluded: chain A residue 88 SER Chi-restraints excluded: chain A residue 91 SER Chi-restraints excluded: chain A residue 108 GLU Chi-restraints excluded: chain A residue 115 LEU Chi-restraints excluded: chain A residue 117 TYR Chi-restraints excluded: chain A residue 188 THR Chi-restraints excluded: chain A residue 270 PHE Chi-restraints excluded: chain A residue 278 THR Chi-restraints excluded: chain A residue 298 ASN Chi-restraints excluded: chain C residue 25 THR Chi-restraints excluded: chain C residue 29 ASP Chi-restraints excluded: chain C residue 88 SER Chi-restraints excluded: chain C residue 94 SER Chi-restraints excluded: chain C residue 108 GLU Chi-restraints excluded: chain C residue 117 TYR Chi-restraints excluded: chain C residue 139 PHE Chi-restraints excluded: chain C residue 140 SER Chi-restraints excluded: chain C residue 192 GLU Chi-restraints excluded: chain C residue 270 PHE Chi-restraints excluded: chain E residue 25 THR Chi-restraints excluded: chain E residue 29 ASP Chi-restraints excluded: chain E residue 44 ASP Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 108 GLU Chi-restraints excluded: chain E residue 117 TYR Chi-restraints excluded: chain E residue 139 PHE Chi-restraints excluded: chain E residue 140 SER Chi-restraints excluded: chain E residue 188 THR Chi-restraints excluded: chain E residue 198 ARG Chi-restraints excluded: chain E residue 248 ARG Chi-restraints excluded: chain E residue 270 PHE Chi-restraints excluded: chain E residue 297 GLU Chi-restraints excluded: chain E residue 300 LYS Chi-restraints excluded: chain G residue 25 THR Chi-restraints excluded: chain G residue 29 ASP Chi-restraints excluded: chain G residue 108 GLU Chi-restraints excluded: chain G residue 115 LEU Chi-restraints excluded: chain G residue 148 GLU Chi-restraints excluded: chain G residue 188 THR Chi-restraints excluded: chain G residue 227 LEU Chi-restraints excluded: chain G residue 270 PHE Chi-restraints excluded: chain G residue 272 THR Chi-restraints excluded: chain G residue 300 LYS Chi-restraints excluded: chain B residue 46 LEU Chi-restraints excluded: chain B residue 62 ASP Chi-restraints excluded: chain B residue 64 LYS Chi-restraints excluded: chain B residue 81 SER Chi-restraints excluded: chain B residue 248 ASP Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain D residue 7 ILE Chi-restraints excluded: chain D residue 62 ASP Chi-restraints excluded: chain D residue 64 LYS Chi-restraints excluded: chain D residue 79 ASN Chi-restraints excluded: chain D residue 81 SER Chi-restraints excluded: chain D residue 113 ILE Chi-restraints excluded: chain D residue 202 GLN Chi-restraints excluded: chain D residue 228 THR Chi-restraints excluded: chain D residue 248 ASP Chi-restraints excluded: chain D residue 260 THR Chi-restraints excluded: chain F residue 3 LYS Chi-restraints excluded: chain F residue 7 ILE Chi-restraints excluded: chain F residue 20 ILE Chi-restraints excluded: chain F residue 62 ASP Chi-restraints excluded: chain F residue 81 SER Chi-restraints excluded: chain F residue 92 ILE Chi-restraints excluded: chain F residue 202 GLN Chi-restraints excluded: chain F residue 210 ILE Chi-restraints excluded: chain F residue 248 ASP Chi-restraints excluded: chain F residue 264 GLU Chi-restraints excluded: chain F residue 276 SER Chi-restraints excluded: chain F residue 278 THR Chi-restraints excluded: chain H residue 9 GLN Chi-restraints excluded: chain H residue 62 ASP Chi-restraints excluded: chain H residue 81 SER Chi-restraints excluded: chain H residue 202 GLN Chi-restraints excluded: chain H residue 221 ASP Chi-restraints excluded: chain H residue 228 THR Chi-restraints excluded: chain H residue 248 ASP Chi-restraints excluded: chain H residue 260 THR Chi-restraints excluded: chain H residue 277 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 5 optimal weight: 10.0000 chunk 144 optimal weight: 10.0000 chunk 184 optimal weight: 4.9990 chunk 50 optimal weight: 10.0000 chunk 109 optimal weight: 0.9990 chunk 210 optimal weight: 1.9990 chunk 146 optimal weight: 5.9990 chunk 142 optimal weight: 7.9990 chunk 114 optimal weight: 7.9990 chunk 165 optimal weight: 9.9990 chunk 103 optimal weight: 0.9990 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 147 GLN ** E 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 247 GLN B 77 GLN B 107 GLN ** B 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 29 GLN ** D 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 167 ASN H 77 GLN H 107 GLN ** H 149 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 = 0.3683 r_free = 0.3683 target = 0.130059 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3408 r_free = 0.3408 target = 0.110674 restraints weight = 28721.467| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3469 r_free = 0.3469 target = 0.114982 restraints weight = 13314.651| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3508 r_free = 0.3508 target = 0.117791 restraints weight = 7959.948| |-----------------------------------------------------------------------------| r_work (final): 0.3493 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3509 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3509 r_free = 0.3509 target_work(ls_wunit_k1) = 0.115 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3509 r_free = 0.3509 target_work(ls_wunit_k1) = 0.115 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| r_final: 0.3509 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8079 moved from start: 0.4143 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 17891 Z= 0.189 Angle : 0.619 8.471 24177 Z= 0.337 Chirality : 0.048 0.282 2545 Planarity : 0.005 0.079 3113 Dihedral : 9.266 81.909 2453 Min Nonbonded Distance : 2.485 Molprobity Statistics. All-atom Clashscore : 5.94 Ramachandran Plot: Outliers : 0.48 % Allowed : 3.94 % Favored : 95.58 % Rotamer: Outliers : 6.16 % Allowed : 23.94 % Favored : 69.90 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 6.94 % Cis-general : 0.00 % Twisted Proline : 13.89 % 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: -0.40 (0.18), residues: 2104 helix: -2.22 (0.66), residues: 48 sheet: 0.46 (0.15), residues: 1200 loop : -1.17 (0.19), residues: 856 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP H 156 HIS 0.005 0.002 HIS A 170 PHE 0.015 0.002 PHE E 74 TYR 0.017 0.002 TYR E 117 ARG 0.004 0.001 ARG F 249 Details of bonding type rmsd hydrogen bonds : bond 0.04181 ( 745) hydrogen bonds : angle 5.79308 ( 2298) covalent geometry : bond 0.00443 (17891) covalent geometry : angle 0.61910 (24177) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4208 Ramachandran restraints generated. 2104 Oldfield, 0 Emsley, 2104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4208 Ramachandran restraints generated. 2104 Oldfield, 0 Emsley, 2104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 264 residues out of total 1915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 116 poor density : 148 time to evaluate : 2.052 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 198 ARG cc_start: 0.8355 (mtt180) cc_final: 0.7223 (mpt180) REVERT: A 270 PHE cc_start: 0.8405 (OUTLIER) cc_final: 0.7789 (t80) REVERT: A 278 THR cc_start: 0.9053 (OUTLIER) cc_final: 0.8724 (t) REVERT: C 198 ARG cc_start: 0.8356 (mtt180) cc_final: 0.7210 (mpt180) REVERT: C 270 PHE cc_start: 0.8432 (OUTLIER) cc_final: 0.7792 (t80) REVERT: E 183 ASP cc_start: 0.7550 (t0) cc_final: 0.6934 (t0) REVERT: E 188 THR cc_start: 0.8919 (OUTLIER) cc_final: 0.8662 (p) REVERT: E 198 ARG cc_start: 0.8323 (OUTLIER) cc_final: 0.7192 (mpt180) REVERT: E 270 PHE cc_start: 0.8242 (OUTLIER) cc_final: 0.7666 (t80) REVERT: E 277 SER cc_start: 0.8971 (OUTLIER) cc_final: 0.8749 (p) REVERT: G 198 ARG cc_start: 0.8423 (mtp85) cc_final: 0.7012 (mpt180) REVERT: G 270 PHE cc_start: 0.8311 (OUTLIER) cc_final: 0.7605 (t80) REVERT: G 272 THR cc_start: 0.9172 (m) cc_final: 0.8944 (m) REVERT: B 62 ASP cc_start: 0.8723 (OUTLIER) cc_final: 0.8398 (m-30) REVERT: B 64 LYS cc_start: 0.8206 (OUTLIER) cc_final: 0.7781 (pttp) REVERT: B 248 ASP cc_start: 0.8063 (OUTLIER) cc_final: 0.7645 (p0) REVERT: D 60 TYR cc_start: 0.8740 (m-80) cc_final: 0.8241 (m-80) REVERT: D 113 ILE cc_start: 0.7471 (OUTLIER) cc_final: 0.7055 (tp) REVERT: D 202 GLN cc_start: 0.7795 (OUTLIER) cc_final: 0.7438 (tt0) REVERT: D 244 ARG cc_start: 0.7070 (mtp85) cc_final: 0.6768 (mtp85) REVERT: F 60 TYR cc_start: 0.8753 (m-80) cc_final: 0.8414 (m-80) REVERT: F 248 ASP cc_start: 0.7996 (OUTLIER) cc_final: 0.7761 (p0) REVERT: F 262 LYS cc_start: 0.8117 (mtpp) cc_final: 0.7912 (mttm) REVERT: F 264 GLU cc_start: 0.8210 (OUTLIER) cc_final: 0.7695 (tt0) REVERT: H 248 ASP cc_start: 0.8010 (OUTLIER) cc_final: 0.7793 (p0) REVERT: H 262 LYS cc_start: 0.8090 (OUTLIER) cc_final: 0.7637 (mttp) outliers start: 116 outliers final: 71 residues processed: 250 average time/residue: 0.3638 time to fit residues: 134.5988 Evaluate side-chains 220 residues out of total 1915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 88 poor density : 132 time to evaluate : 1.898 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 THR Chi-restraints excluded: chain A residue 29 ASP Chi-restraints excluded: chain A residue 88 SER Chi-restraints excluded: chain A residue 91 SER Chi-restraints excluded: chain A residue 94 SER Chi-restraints excluded: chain A residue 108 GLU Chi-restraints excluded: chain A residue 115 LEU Chi-restraints excluded: chain A residue 117 TYR Chi-restraints excluded: chain A residue 234 GLN Chi-restraints excluded: chain A residue 245 THR Chi-restraints excluded: chain A residue 270 PHE Chi-restraints excluded: chain A residue 278 THR Chi-restraints excluded: chain A residue 297 GLU Chi-restraints excluded: chain C residue 25 THR Chi-restraints excluded: chain C residue 29 ASP Chi-restraints excluded: chain C residue 88 SER Chi-restraints excluded: chain C residue 94 SER Chi-restraints excluded: chain C residue 108 GLU Chi-restraints excluded: chain C residue 115 LEU Chi-restraints excluded: chain C residue 117 TYR Chi-restraints excluded: chain C residue 139 PHE Chi-restraints excluded: chain C residue 140 SER Chi-restraints excluded: chain C residue 148 GLU Chi-restraints excluded: chain C residue 154 LEU Chi-restraints excluded: chain C residue 228 SER Chi-restraints excluded: chain C residue 270 PHE Chi-restraints excluded: chain C residue 277 SER Chi-restraints excluded: chain C residue 297 GLU Chi-restraints excluded: chain E residue 25 THR Chi-restraints excluded: chain E residue 29 ASP Chi-restraints excluded: chain E residue 50 ASP Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 108 GLU Chi-restraints excluded: chain E residue 115 LEU Chi-restraints excluded: chain E residue 117 TYR Chi-restraints excluded: chain E residue 139 PHE Chi-restraints excluded: chain E residue 140 SER Chi-restraints excluded: chain E residue 188 THR Chi-restraints excluded: chain E residue 198 ARG Chi-restraints excluded: chain E residue 245 THR Chi-restraints excluded: chain E residue 270 PHE Chi-restraints excluded: chain E residue 277 SER Chi-restraints excluded: chain E residue 297 GLU Chi-restraints excluded: chain E residue 300 LYS Chi-restraints excluded: chain G residue 25 THR Chi-restraints excluded: chain G residue 29 ASP Chi-restraints excluded: chain G residue 94 SER Chi-restraints excluded: chain G residue 95 VAL Chi-restraints excluded: chain G residue 108 GLU Chi-restraints excluded: chain G residue 148 GLU Chi-restraints excluded: chain G residue 270 PHE Chi-restraints excluded: chain G residue 300 LYS Chi-restraints excluded: chain B residue 20 ILE Chi-restraints excluded: chain B residue 46 LEU Chi-restraints excluded: chain B residue 59 THR Chi-restraints excluded: chain B residue 62 ASP Chi-restraints excluded: chain B residue 64 LYS Chi-restraints excluded: chain B residue 95 LEU Chi-restraints excluded: chain B residue 248 ASP Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 59 THR Chi-restraints excluded: chain D residue 62 ASP Chi-restraints excluded: chain D residue 64 LYS Chi-restraints excluded: chain D residue 81 SER Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 113 ILE Chi-restraints excluded: chain D residue 202 GLN Chi-restraints excluded: chain D residue 211 THR Chi-restraints excluded: chain D residue 260 THR Chi-restraints excluded: chain F residue 3 LYS Chi-restraints excluded: chain F residue 7 ILE Chi-restraints excluded: chain F residue 20 ILE Chi-restraints excluded: chain F residue 59 THR Chi-restraints excluded: chain F residue 62 ASP Chi-restraints excluded: chain F residue 81 SER Chi-restraints excluded: chain F residue 210 ILE Chi-restraints excluded: chain F residue 248 ASP Chi-restraints excluded: chain F residue 264 GLU Chi-restraints excluded: chain F residue 278 THR Chi-restraints excluded: chain H residue 20 ILE Chi-restraints excluded: chain H residue 62 ASP Chi-restraints excluded: chain H residue 64 LYS Chi-restraints excluded: chain H residue 171 SER Chi-restraints excluded: chain H residue 248 ASP Chi-restraints excluded: chain H residue 260 THR Chi-restraints excluded: chain H residue 262 LYS Chi-restraints excluded: chain H residue 277 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 7 optimal weight: 9.9990 chunk 198 optimal weight: 3.9990 chunk 106 optimal weight: 3.9990 chunk 66 optimal weight: 3.9990 chunk 67 optimal weight: 3.9990 chunk 31 optimal weight: 10.0000 chunk 47 optimal weight: 10.0000 chunk 46 optimal weight: 0.9990 chunk 161 optimal weight: 1.9990 chunk 208 optimal weight: 3.9990 chunk 50 optimal weight: 10.0000 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 144 ASN ** C 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 247 GLN ** D 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 167 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3663 r_free = 0.3663 target = 0.128374 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3349 r_free = 0.3349 target = 0.106574 restraints weight = 47182.101| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3423 r_free = 0.3423 target = 0.111645 restraints weight = 18229.998| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3470 r_free = 0.3470 target = 0.114998 restraints weight = 9938.922| |-----------------------------------------------------------------------------| r_work (final): 0.3458 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3491 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3491 r_free = 0.3491 target_work(ls_wunit_k1) = 0.114 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3491 r_free = 0.3491 target_work(ls_wunit_k1) = 0.114 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| r_final: 0.3491 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8135 moved from start: 0.4509 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 17891 Z= 0.182 Angle : 0.572 7.062 24177 Z= 0.312 Chirality : 0.047 0.324 2545 Planarity : 0.005 0.076 3113 Dihedral : 8.135 78.645 2427 Min Nonbonded Distance : 2.481 Molprobity Statistics. All-atom Clashscore : 5.25 Ramachandran Plot: Outliers : 0.48 % Allowed : 2.99 % Favored : 96.53 % Rotamer: Outliers : 5.53 % Allowed : 24.47 % Favored : 70.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.94 % Cis-general : 0.00 % Twisted Proline : 9.72 % Twisted General : 0.10 % 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: -0.42 (0.18), residues: 2104 helix: -2.21 (0.68), residues: 48 sheet: 0.45 (0.15), residues: 1188 loop : -1.17 (0.19), residues: 868 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP H 156 HIS 0.004 0.001 HIS B 215 PHE 0.016 0.002 PHE A 74 TYR 0.016 0.001 TYR E 117 ARG 0.003 0.000 ARG F 24 Details of bonding type rmsd hydrogen bonds : bond 0.03888 ( 745) hydrogen bonds : angle 5.57408 ( 2298) covalent geometry : bond 0.00428 (17891) covalent geometry : angle 0.57218 (24177) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4208 Ramachandran restraints generated. 2104 Oldfield, 0 Emsley, 2104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4208 Ramachandran restraints generated. 2104 Oldfield, 0 Emsley, 2104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 231 residues out of total 1915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 104 poor density : 127 time to evaluate : 1.972 Fit side-chains revert: symmetry clash REVERT: A 198 ARG cc_start: 0.8384 (mtt180) cc_final: 0.7223 (mpt180) REVERT: A 270 PHE cc_start: 0.8453 (OUTLIER) cc_final: 0.7981 (t80) REVERT: A 278 THR cc_start: 0.9131 (OUTLIER) cc_final: 0.8729 (t) REVERT: C 177 TRP cc_start: 0.8334 (m100) cc_final: 0.8037 (m100) REVERT: C 198 ARG cc_start: 0.8340 (mtt180) cc_final: 0.7267 (mpt180) REVERT: C 270 PHE cc_start: 0.8519 (OUTLIER) cc_final: 0.7975 (t80) REVERT: E 183 ASP cc_start: 0.7621 (t0) cc_final: 0.7273 (t0) REVERT: E 198 ARG cc_start: 0.8254 (mtt-85) cc_final: 0.7245 (mpt180) REVERT: E 270 PHE cc_start: 0.8325 (OUTLIER) cc_final: 0.7666 (t80) REVERT: G 198 ARG cc_start: 0.8471 (mtp85) cc_final: 0.7031 (mpt180) REVERT: G 270 PHE cc_start: 0.8389 (OUTLIER) cc_final: 0.7621 (t80) REVERT: B 4 ILE cc_start: 0.6952 (OUTLIER) cc_final: 0.6729 (pt) REVERT: B 60 TYR cc_start: 0.8750 (m-80) cc_final: 0.8330 (m-80) REVERT: B 64 LYS cc_start: 0.8329 (OUTLIER) cc_final: 0.7904 (pttp) REVERT: B 129 PHE cc_start: 0.7753 (m-80) cc_final: 0.7384 (m-80) REVERT: B 248 ASP cc_start: 0.8073 (OUTLIER) cc_final: 0.7653 (p0) REVERT: D 5 GLU cc_start: 0.8580 (mm-30) cc_final: 0.8346 (mm-30) REVERT: D 129 PHE cc_start: 0.7148 (m-80) cc_final: 0.6944 (m-80) REVERT: D 244 ARG cc_start: 0.7126 (mtp85) cc_final: 0.6901 (mtp85) REVERT: F 264 GLU cc_start: 0.8204 (OUTLIER) cc_final: 0.7710 (tm-30) outliers start: 104 outliers final: 82 residues processed: 213 average time/residue: 0.4188 time to fit residues: 132.9727 Evaluate side-chains 211 residues out of total 1915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 91 poor density : 120 time to evaluate : 2.107 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 THR Chi-restraints excluded: chain A residue 29 ASP Chi-restraints excluded: chain A residue 88 SER Chi-restraints excluded: chain A residue 91 SER Chi-restraints excluded: chain A residue 94 SER Chi-restraints excluded: chain A residue 108 GLU Chi-restraints excluded: chain A residue 115 LEU Chi-restraints excluded: chain A residue 117 TYR Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 234 GLN Chi-restraints excluded: chain A residue 270 PHE Chi-restraints excluded: chain A residue 278 THR Chi-restraints excluded: chain C residue 25 THR Chi-restraints excluded: chain C residue 29 ASP Chi-restraints excluded: chain C residue 88 SER Chi-restraints excluded: chain C residue 94 SER Chi-restraints excluded: chain C residue 108 GLU Chi-restraints excluded: chain C residue 115 LEU Chi-restraints excluded: chain C residue 117 TYR Chi-restraints excluded: chain C residue 139 PHE Chi-restraints excluded: chain C residue 140 SER Chi-restraints excluded: chain C residue 148 GLU Chi-restraints excluded: chain C residue 154 LEU Chi-restraints excluded: chain C residue 192 GLU Chi-restraints excluded: chain C residue 209 ILE Chi-restraints excluded: chain C residue 228 SER Chi-restraints excluded: chain C residue 250 MET Chi-restraints excluded: chain C residue 270 PHE Chi-restraints excluded: chain C residue 297 GLU Chi-restraints excluded: chain E residue 25 THR Chi-restraints excluded: chain E residue 29 ASP Chi-restraints excluded: chain E residue 50 ASP Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 108 GLU Chi-restraints excluded: chain E residue 115 LEU Chi-restraints excluded: chain E residue 117 TYR Chi-restraints excluded: chain E residue 139 PHE Chi-restraints excluded: chain E residue 140 SER Chi-restraints excluded: chain E residue 245 THR Chi-restraints excluded: chain E residue 270 PHE Chi-restraints excluded: chain E residue 297 GLU Chi-restraints excluded: chain E residue 300 LYS Chi-restraints excluded: chain G residue 25 THR Chi-restraints excluded: chain G residue 29 ASP Chi-restraints excluded: chain G residue 94 SER Chi-restraints excluded: chain G residue 95 VAL Chi-restraints excluded: chain G residue 108 GLU Chi-restraints excluded: chain G residue 115 LEU Chi-restraints excluded: chain G residue 148 GLU Chi-restraints excluded: chain G residue 209 ILE Chi-restraints excluded: chain G residue 270 PHE Chi-restraints excluded: chain G residue 300 LYS Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 20 ILE Chi-restraints excluded: chain B residue 46 LEU Chi-restraints excluded: chain B residue 59 THR Chi-restraints excluded: chain B residue 64 LYS Chi-restraints excluded: chain B residue 95 LEU Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 241 THR Chi-restraints excluded: chain B residue 248 ASP Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 59 THR Chi-restraints excluded: chain D residue 62 ASP Chi-restraints excluded: chain D residue 64 LYS Chi-restraints excluded: chain D residue 81 SER Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 113 ILE Chi-restraints excluded: chain D residue 211 THR Chi-restraints excluded: chain D residue 259 VAL Chi-restraints excluded: chain D residue 260 THR Chi-restraints excluded: chain D residue 277 ILE Chi-restraints excluded: chain F residue 3 LYS Chi-restraints excluded: chain F residue 20 ILE Chi-restraints excluded: chain F residue 59 THR Chi-restraints excluded: chain F residue 62 ASP Chi-restraints excluded: chain F residue 95 LEU Chi-restraints excluded: chain F residue 210 ILE Chi-restraints excluded: chain F residue 211 THR Chi-restraints excluded: chain F residue 264 GLU Chi-restraints excluded: chain F residue 277 ILE Chi-restraints excluded: chain F residue 278 THR Chi-restraints excluded: chain H residue 20 ILE Chi-restraints excluded: chain H residue 62 ASP Chi-restraints excluded: chain H residue 95 LEU Chi-restraints excluded: chain H residue 171 SER Chi-restraints excluded: chain H residue 260 THR Chi-restraints excluded: chain H residue 271 GLU Chi-restraints excluded: chain H residue 277 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 147 optimal weight: 3.9990 chunk 160 optimal weight: 20.0000 chunk 126 optimal weight: 0.6980 chunk 150 optimal weight: 6.9990 chunk 70 optimal weight: 7.9990 chunk 80 optimal weight: 20.0000 chunk 58 optimal weight: 8.9990 chunk 57 optimal weight: 6.9990 chunk 190 optimal weight: 2.9990 chunk 99 optimal weight: 3.9990 chunk 42 optimal weight: 0.7980 overall best weight: 2.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 223 ASN ** C 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 167 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3662 r_free = 0.3662 target = 0.128522 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3389 r_free = 0.3389 target = 0.109408 restraints weight = 28002.822| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3449 r_free = 0.3449 target = 0.113594 restraints weight = 13146.993| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3486 r_free = 0.3486 target = 0.116319 restraints weight = 7938.176| |-----------------------------------------------------------------------------| r_work (final): 0.3476 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3506 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3506 r_free = 0.3506 target_work(ls_wunit_k1) = 0.116 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3506 r_free = 0.3506 target_work(ls_wunit_k1) = 0.116 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| r_final: 0.3506 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8110 moved from start: 0.4713 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 17891 Z= 0.158 Angle : 0.540 7.189 24177 Z= 0.293 Chirality : 0.046 0.236 2545 Planarity : 0.004 0.071 3113 Dihedral : 7.441 75.354 2412 Min Nonbonded Distance : 2.503 Molprobity Statistics. All-atom Clashscore : 4.98 Ramachandran Plot: Outliers : 0.43 % Allowed : 3.66 % Favored : 95.91 % Rotamer: Outliers : 5.79 % Allowed : 23.74 % Favored : 70.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.94 % Cis-general : 0.00 % Twisted Proline : 9.72 % 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: -0.31 (0.18), residues: 2104 helix: -2.14 (0.72), residues: 48 sheet: 0.51 (0.15), residues: 1192 loop : -1.08 (0.19), residues: 864 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP H 156 HIS 0.003 0.001 HIS B 215 PHE 0.014 0.001 PHE A 74 TYR 0.018 0.001 TYR E 160 ARG 0.003 0.000 ARG H 24 Details of bonding type rmsd hydrogen bonds : bond 0.03649 ( 745) hydrogen bonds : angle 5.41873 ( 2298) covalent geometry : bond 0.00369 (17891) covalent geometry : angle 0.54010 (24177) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4208 Ramachandran restraints generated. 2104 Oldfield, 0 Emsley, 2104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4208 Ramachandran restraints generated. 2104 Oldfield, 0 Emsley, 2104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 231 residues out of total 1915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 109 poor density : 122 time to evaluate : 2.165 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 198 ARG cc_start: 0.8362 (mtt180) cc_final: 0.7208 (mpt180) REVERT: A 270 PHE cc_start: 0.8480 (OUTLIER) cc_final: 0.8058 (t80) REVERT: A 278 THR cc_start: 0.9070 (OUTLIER) cc_final: 0.8667 (t) REVERT: C 177 TRP cc_start: 0.8358 (m100) cc_final: 0.8039 (m100) REVERT: C 198 ARG cc_start: 0.8340 (mtt180) cc_final: 0.7257 (mpt180) REVERT: C 270 PHE cc_start: 0.8577 (OUTLIER) cc_final: 0.8106 (t80) REVERT: C 300 LYS cc_start: 0.7132 (pttp) cc_final: 0.6796 (pttt) REVERT: E 183 ASP cc_start: 0.7658 (t0) cc_final: 0.7282 (t0) REVERT: E 198 ARG cc_start: 0.8221 (OUTLIER) cc_final: 0.7255 (mpt180) REVERT: E 270 PHE cc_start: 0.8350 (OUTLIER) cc_final: 0.7689 (t80) REVERT: G 198 ARG cc_start: 0.8473 (mtp85) cc_final: 0.7102 (mpt180) REVERT: G 270 PHE cc_start: 0.8399 (OUTLIER) cc_final: 0.7635 (t80) REVERT: B 60 TYR cc_start: 0.8773 (m-80) cc_final: 0.8331 (m-80) REVERT: B 64 LYS cc_start: 0.8396 (OUTLIER) cc_final: 0.7935 (pttp) REVERT: B 97 LYS cc_start: 0.8742 (OUTLIER) cc_final: 0.7998 (mtpt) REVERT: B 248 ASP cc_start: 0.8097 (OUTLIER) cc_final: 0.7704 (p0) REVERT: D 5 GLU cc_start: 0.8603 (mm-30) cc_final: 0.8361 (mm-30) REVERT: F 264 GLU cc_start: 0.8207 (OUTLIER) cc_final: 0.7745 (tm-30) REVERT: F 278 THR cc_start: 0.8598 (OUTLIER) cc_final: 0.8250 (p) REVERT: H 62 ASP cc_start: 0.8758 (OUTLIER) cc_final: 0.8459 (m-30) outliers start: 109 outliers final: 77 residues processed: 212 average time/residue: 0.3391 time to fit residues: 107.1252 Evaluate side-chains 204 residues out of total 1915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 89 poor density : 115 time to evaluate : 2.198 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 THR Chi-restraints excluded: chain A residue 29 ASP Chi-restraints excluded: chain A residue 50 ASP Chi-restraints excluded: chain A residue 88 SER Chi-restraints excluded: chain A residue 94 SER Chi-restraints excluded: chain A residue 108 GLU Chi-restraints excluded: chain A residue 117 TYR Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 234 GLN Chi-restraints excluded: chain A residue 245 THR Chi-restraints excluded: chain A residue 270 PHE Chi-restraints excluded: chain A residue 271 LYS Chi-restraints excluded: chain A residue 278 THR Chi-restraints excluded: chain A residue 297 GLU Chi-restraints excluded: chain C residue 19 LEU Chi-restraints excluded: chain C residue 25 THR Chi-restraints excluded: chain C residue 29 ASP Chi-restraints excluded: chain C residue 50 ASP Chi-restraints excluded: chain C residue 88 SER Chi-restraints excluded: chain C residue 94 SER Chi-restraints excluded: chain C residue 108 GLU Chi-restraints excluded: chain C residue 117 TYR Chi-restraints excluded: chain C residue 139 PHE Chi-restraints excluded: chain C residue 140 SER Chi-restraints excluded: chain C residue 148 GLU Chi-restraints excluded: chain C residue 154 LEU Chi-restraints excluded: chain C residue 192 GLU Chi-restraints excluded: chain C residue 250 MET Chi-restraints excluded: chain C residue 270 PHE Chi-restraints excluded: chain C residue 297 GLU Chi-restraints excluded: chain E residue 25 THR Chi-restraints excluded: chain E residue 50 ASP Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 108 GLU Chi-restraints excluded: chain E residue 115 LEU Chi-restraints excluded: chain E residue 117 TYR Chi-restraints excluded: chain E residue 139 PHE Chi-restraints excluded: chain E residue 198 ARG Chi-restraints excluded: chain E residue 245 THR Chi-restraints excluded: chain E residue 270 PHE Chi-restraints excluded: chain E residue 300 LYS Chi-restraints excluded: chain G residue 25 THR Chi-restraints excluded: chain G residue 29 ASP Chi-restraints excluded: chain G residue 50 ASP Chi-restraints excluded: chain G residue 94 SER Chi-restraints excluded: chain G residue 95 VAL Chi-restraints excluded: chain G residue 108 GLU Chi-restraints excluded: chain G residue 115 LEU Chi-restraints excluded: chain G residue 148 GLU Chi-restraints excluded: chain G residue 192 GLU Chi-restraints excluded: chain G residue 270 PHE Chi-restraints excluded: chain G residue 300 LYS Chi-restraints excluded: chain B residue 20 ILE Chi-restraints excluded: chain B residue 46 LEU Chi-restraints excluded: chain B residue 59 THR Chi-restraints excluded: chain B residue 64 LYS Chi-restraints excluded: chain B residue 95 LEU Chi-restraints excluded: chain B residue 97 LYS Chi-restraints excluded: chain B residue 241 THR Chi-restraints excluded: chain B residue 248 ASP Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 7 ILE Chi-restraints excluded: chain D residue 50 MET Chi-restraints excluded: chain D residue 59 THR Chi-restraints excluded: chain D residue 62 ASP Chi-restraints excluded: chain D residue 64 LYS Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 211 THR Chi-restraints excluded: chain D residue 259 VAL Chi-restraints excluded: chain D residue 260 THR Chi-restraints excluded: chain F residue 3 LYS Chi-restraints excluded: chain F residue 20 ILE Chi-restraints excluded: chain F residue 59 THR Chi-restraints excluded: chain F residue 62 ASP Chi-restraints excluded: chain F residue 95 LEU Chi-restraints excluded: chain F residue 148 SER Chi-restraints excluded: chain F residue 210 ILE Chi-restraints excluded: chain F residue 264 GLU Chi-restraints excluded: chain F residue 278 THR Chi-restraints excluded: chain H residue 20 ILE Chi-restraints excluded: chain H residue 50 MET Chi-restraints excluded: chain H residue 62 ASP Chi-restraints excluded: chain H residue 95 LEU Chi-restraints excluded: chain H residue 171 SER Chi-restraints excluded: chain H residue 260 THR Chi-restraints excluded: chain H residue 271 GLU Chi-restraints excluded: chain H residue 277 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 140 optimal weight: 7.9990 chunk 92 optimal weight: 10.0000 chunk 193 optimal weight: 0.9980 chunk 64 optimal weight: 10.0000 chunk 175 optimal weight: 7.9990 chunk 10 optimal weight: 9.9990 chunk 67 optimal weight: 4.9990 chunk 159 optimal weight: 9.9990 chunk 88 optimal weight: 9.9990 chunk 103 optimal weight: 3.9990 chunk 191 optimal weight: 1.9990 overall best weight: 3.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 167 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3624 r_free = 0.3624 target = 0.125376 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3322 r_free = 0.3322 target = 0.104735 restraints weight = 39031.650| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3390 r_free = 0.3390 target = 0.109372 restraints weight = 16322.439| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3434 r_free = 0.3434 target = 0.112439 restraints weight = 9305.092| |-----------------------------------------------------------------------------| r_work (final): 0.3423 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3441 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3441 r_free = 0.3441 target_work(ls_wunit_k1) = 0.111 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3441 r_free = 0.3441 target_work(ls_wunit_k1) = 0.111 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| r_final: 0.3441 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8179 moved from start: 0.4864 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.041 17891 Z= 0.235 Angle : 0.589 6.556 24177 Z= 0.321 Chirality : 0.048 0.228 2545 Planarity : 0.005 0.080 3113 Dihedral : 7.453 76.336 2405 Min Nonbonded Distance : 2.502 Molprobity Statistics. All-atom Clashscore : 5.77 Ramachandran Plot: Outliers : 0.48 % Allowed : 3.90 % Favored : 95.63 % Rotamer: Outliers : 5.58 % Allowed : 23.47 % Favored : 70.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.94 % Cis-general : 0.00 % Twisted Proline : 9.72 % 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: -0.38 (0.18), residues: 2104 helix: -1.94 (0.96), residues: 24 sheet: 0.39 (0.15), residues: 1192 loop : -1.07 (0.19), residues: 888 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP H 74 HIS 0.005 0.002 HIS C 170 PHE 0.016 0.002 PHE E 139 TYR 0.019 0.002 TYR A 160 ARG 0.005 0.000 ARG H 249 Details of bonding type rmsd hydrogen bonds : bond 0.03996 ( 745) hydrogen bonds : angle 5.54444 ( 2298) covalent geometry : bond 0.00555 (17891) covalent geometry : angle 0.58863 (24177) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4208 Ramachandran restraints generated. 2104 Oldfield, 0 Emsley, 2104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4208 Ramachandran restraints generated. 2104 Oldfield, 0 Emsley, 2104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 227 residues out of total 1915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 105 poor density : 122 time to evaluate : 2.152 Fit side-chains revert: symmetry clash REVERT: A 198 ARG cc_start: 0.8355 (mtt180) cc_final: 0.7226 (mpt180) REVERT: A 225 GLU cc_start: 0.6818 (mt-10) cc_final: 0.6523 (mt-10) REVERT: A 278 THR cc_start: 0.9086 (OUTLIER) cc_final: 0.8817 (p) REVERT: C 177 TRP cc_start: 0.8365 (m100) cc_final: 0.8130 (m100) REVERT: C 198 ARG cc_start: 0.8336 (mtt180) cc_final: 0.7291 (mpt180) REVERT: C 270 PHE cc_start: 0.8637 (OUTLIER) cc_final: 0.8295 (t80) REVERT: C 300 LYS cc_start: 0.7235 (pttp) cc_final: 0.7006 (pttp) REVERT: E 177 TRP cc_start: 0.8287 (m100) cc_final: 0.8026 (m100) REVERT: E 183 ASP cc_start: 0.7669 (t0) cc_final: 0.7190 (t0) REVERT: E 198 ARG cc_start: 0.8227 (OUTLIER) cc_final: 0.7293 (mpt180) REVERT: G 198 ARG cc_start: 0.8460 (mtp85) cc_final: 0.7127 (mpt180) REVERT: B 64 LYS cc_start: 0.8387 (OUTLIER) cc_final: 0.7921 (pttp) REVERT: B 97 LYS cc_start: 0.8790 (OUTLIER) cc_final: 0.8331 (mtpt) REVERT: B 248 ASP cc_start: 0.8118 (OUTLIER) cc_final: 0.7740 (p0) REVERT: B 276 SER cc_start: 0.8073 (t) cc_final: 0.7866 (p) REVERT: F 264 GLU cc_start: 0.8253 (OUTLIER) cc_final: 0.7785 (tm-30) outliers start: 105 outliers final: 80 residues processed: 212 average time/residue: 0.3357 time to fit residues: 105.8667 Evaluate side-chains 207 residues out of total 1915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 87 poor density : 120 time to evaluate : 2.135 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 THR Chi-restraints excluded: chain A residue 29 ASP Chi-restraints excluded: chain A residue 88 SER Chi-restraints excluded: chain A residue 94 SER Chi-restraints excluded: chain A residue 108 GLU Chi-restraints excluded: chain A residue 117 TYR Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 200 SER Chi-restraints excluded: chain A residue 234 GLN Chi-restraints excluded: chain A residue 245 THR Chi-restraints excluded: chain A residue 277 SER Chi-restraints excluded: chain A residue 278 THR Chi-restraints excluded: chain A residue 297 GLU Chi-restraints excluded: chain C residue 25 THR Chi-restraints excluded: chain C residue 29 ASP Chi-restraints excluded: chain C residue 50 ASP Chi-restraints excluded: chain C residue 94 SER Chi-restraints excluded: chain C residue 108 GLU Chi-restraints excluded: chain C residue 114 THR Chi-restraints excluded: chain C residue 117 TYR Chi-restraints excluded: chain C residue 139 PHE Chi-restraints excluded: chain C residue 140 SER Chi-restraints excluded: chain C residue 148 GLU Chi-restraints excluded: chain C residue 154 LEU Chi-restraints excluded: chain C residue 192 GLU Chi-restraints excluded: chain C residue 200 SER Chi-restraints excluded: chain C residue 228 SER Chi-restraints excluded: chain C residue 270 PHE Chi-restraints excluded: chain C residue 297 GLU Chi-restraints excluded: chain E residue 25 THR Chi-restraints excluded: chain E residue 50 ASP Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 108 GLU Chi-restraints excluded: chain E residue 115 LEU Chi-restraints excluded: chain E residue 117 TYR Chi-restraints excluded: chain E residue 139 PHE Chi-restraints excluded: chain E residue 198 ARG Chi-restraints excluded: chain E residue 245 THR Chi-restraints excluded: chain G residue 25 THR Chi-restraints excluded: chain G residue 29 ASP Chi-restraints excluded: chain G residue 50 ASP Chi-restraints excluded: chain G residue 94 SER Chi-restraints excluded: chain G residue 95 VAL Chi-restraints excluded: chain G residue 108 GLU Chi-restraints excluded: chain G residue 115 LEU Chi-restraints excluded: chain G residue 148 GLU Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 192 GLU Chi-restraints excluded: chain G residue 200 SER Chi-restraints excluded: chain G residue 209 ILE Chi-restraints excluded: chain B residue 20 ILE Chi-restraints excluded: chain B residue 46 LEU Chi-restraints excluded: chain B residue 59 THR Chi-restraints excluded: chain B residue 64 LYS Chi-restraints excluded: chain B residue 95 LEU Chi-restraints excluded: chain B residue 97 LYS Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 248 ASP Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 7 ILE Chi-restraints excluded: chain D residue 59 THR Chi-restraints excluded: chain D residue 62 ASP Chi-restraints excluded: chain D residue 64 LYS Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 154 VAL Chi-restraints excluded: chain D residue 211 THR Chi-restraints excluded: chain D residue 216 GLU Chi-restraints excluded: chain D residue 259 VAL Chi-restraints excluded: chain D residue 260 THR Chi-restraints excluded: chain D residue 277 ILE Chi-restraints excluded: chain F residue 3 LYS Chi-restraints excluded: chain F residue 20 ILE Chi-restraints excluded: chain F residue 59 THR Chi-restraints excluded: chain F residue 62 ASP Chi-restraints excluded: chain F residue 95 LEU Chi-restraints excluded: chain F residue 167 ASN Chi-restraints excluded: chain F residue 210 ILE Chi-restraints excluded: chain F residue 264 GLU Chi-restraints excluded: chain F residue 277 ILE Chi-restraints excluded: chain F residue 278 THR Chi-restraints excluded: chain H residue 20 ILE Chi-restraints excluded: chain H residue 95 LEU Chi-restraints excluded: chain H residue 171 SER Chi-restraints excluded: chain H residue 260 THR Chi-restraints excluded: chain H residue 277 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 121 optimal weight: 9.9990 chunk 15 optimal weight: 5.9990 chunk 120 optimal weight: 3.9990 chunk 200 optimal weight: 4.9990 chunk 105 optimal weight: 1.9990 chunk 192 optimal weight: 5.9990 chunk 167 optimal weight: 1.9990 chunk 134 optimal weight: 1.9990 chunk 104 optimal weight: 3.9990 chunk 93 optimal weight: 7.9990 chunk 156 optimal weight: 0.8980 overall best weight: 2.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3645 r_free = 0.3645 target = 0.127092 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3366 r_free = 0.3366 target = 0.107700 restraints weight = 29555.781| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3427 r_free = 0.3427 target = 0.111975 restraints weight = 13635.791| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3466 r_free = 0.3466 target = 0.114729 restraints weight = 8157.222| |-----------------------------------------------------------------------------| r_work (final): 0.3465 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3483 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3483 r_free = 0.3483 target_work(ls_wunit_k1) = 0.114 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3483 r_free = 0.3483 target_work(ls_wunit_k1) = 0.114 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| r_final: 0.3483 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8130 moved from start: 0.4977 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 17891 Z= 0.146 Angle : 0.528 6.042 24177 Z= 0.287 Chirality : 0.045 0.209 2545 Planarity : 0.004 0.078 3113 Dihedral : 6.855 75.051 2389 Min Nonbonded Distance : 2.586 Molprobity Statistics. All-atom Clashscore : 5.19 Ramachandran Plot: Outliers : 0.38 % Allowed : 3.18 % Favored : 96.44 % Rotamer: Outliers : 4.85 % Allowed : 24.31 % Favored : 70.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.94 % Cis-general : 0.00 % Twisted Proline : 9.72 % 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: -0.25 (0.18), residues: 2104 helix: -1.71 (1.04), residues: 24 sheet: 0.47 (0.16), residues: 1192 loop : -0.96 (0.19), residues: 888 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP H 156 HIS 0.003 0.001 HIS G 212 PHE 0.012 0.001 PHE G 74 TYR 0.015 0.001 TYR A 160 ARG 0.004 0.000 ARG F 71 Details of bonding type rmsd hydrogen bonds : bond 0.03533 ( 745) hydrogen bonds : angle 5.34299 ( 2298) covalent geometry : bond 0.00340 (17891) covalent geometry : angle 0.52769 (24177) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4208 Ramachandran restraints generated. 2104 Oldfield, 0 Emsley, 2104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4208 Ramachandran restraints generated. 2104 Oldfield, 0 Emsley, 2104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 208 residues out of total 1915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 91 poor density : 117 time to evaluate : 1.990 Fit side-chains REVERT: A 198 ARG cc_start: 0.8331 (mtt180) cc_final: 0.7236 (mpt180) REVERT: A 225 GLU cc_start: 0.6799 (mt-10) cc_final: 0.6528 (mt-10) REVERT: A 235 ASP cc_start: 0.7640 (t70) cc_final: 0.7411 (t0) REVERT: A 270 PHE cc_start: 0.8471 (OUTLIER) cc_final: 0.8058 (t80) REVERT: C 198 ARG cc_start: 0.8328 (mtt180) cc_final: 0.7262 (mpt180) REVERT: C 270 PHE cc_start: 0.8620 (OUTLIER) cc_final: 0.8272 (t80) REVERT: E 183 ASP cc_start: 0.7636 (t0) cc_final: 0.7246 (t0) REVERT: E 198 ARG cc_start: 0.8207 (OUTLIER) cc_final: 0.7216 (mpt180) REVERT: G 198 ARG cc_start: 0.8460 (mtp85) cc_final: 0.7093 (mpt180) REVERT: B 64 LYS cc_start: 0.8379 (OUTLIER) cc_final: 0.7919 (pttp) REVERT: B 97 LYS cc_start: 0.8764 (OUTLIER) cc_final: 0.8355 (mtpt) REVERT: B 248 ASP cc_start: 0.8115 (OUTLIER) cc_final: 0.7744 (p0) REVERT: B 276 SER cc_start: 0.8050 (t) cc_final: 0.7839 (p) REVERT: D 129 PHE cc_start: 0.7278 (m-80) cc_final: 0.7012 (m-80) REVERT: F 264 GLU cc_start: 0.8197 (OUTLIER) cc_final: 0.7716 (tm-30) REVERT: F 278 THR cc_start: 0.8604 (OUTLIER) cc_final: 0.8270 (p) outliers start: 91 outliers final: 73 residues processed: 194 average time/residue: 0.3236 time to fit residues: 92.7331 Evaluate side-chains 193 residues out of total 1915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 81 poor density : 112 time to evaluate : 1.899 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 THR Chi-restraints excluded: chain A residue 29 ASP Chi-restraints excluded: chain A residue 50 ASP Chi-restraints excluded: chain A residue 88 SER Chi-restraints excluded: chain A residue 108 GLU Chi-restraints excluded: chain A residue 117 TYR Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 200 SER Chi-restraints excluded: chain A residue 234 GLN Chi-restraints excluded: chain A residue 245 THR Chi-restraints excluded: chain A residue 270 PHE Chi-restraints excluded: chain A residue 277 SER Chi-restraints excluded: chain A residue 297 GLU Chi-restraints excluded: chain C residue 25 THR Chi-restraints excluded: chain C residue 29 ASP Chi-restraints excluded: chain C residue 50 ASP Chi-restraints excluded: chain C residue 94 SER Chi-restraints excluded: chain C residue 117 TYR Chi-restraints excluded: chain C residue 139 PHE Chi-restraints excluded: chain C residue 140 SER Chi-restraints excluded: chain C residue 148 GLU Chi-restraints excluded: chain C residue 154 LEU Chi-restraints excluded: chain C residue 192 GLU Chi-restraints excluded: chain C residue 200 SER Chi-restraints excluded: chain C residue 209 ILE Chi-restraints excluded: chain C residue 228 SER Chi-restraints excluded: chain C residue 250 MET Chi-restraints excluded: chain C residue 270 PHE Chi-restraints excluded: chain C residue 297 GLU Chi-restraints excluded: chain E residue 25 THR Chi-restraints excluded: chain E residue 50 ASP Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 108 GLU Chi-restraints excluded: chain E residue 115 LEU Chi-restraints excluded: chain E residue 117 TYR Chi-restraints excluded: chain E residue 139 PHE Chi-restraints excluded: chain E residue 198 ARG Chi-restraints excluded: chain G residue 25 THR Chi-restraints excluded: chain G residue 29 ASP Chi-restraints excluded: chain G residue 50 ASP Chi-restraints excluded: chain G residue 94 SER Chi-restraints excluded: chain G residue 95 VAL Chi-restraints excluded: chain G residue 108 GLU Chi-restraints excluded: chain G residue 115 LEU Chi-restraints excluded: chain G residue 148 GLU Chi-restraints excluded: chain G residue 192 GLU Chi-restraints excluded: chain G residue 200 SER Chi-restraints excluded: chain G residue 209 ILE Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 20 ILE Chi-restraints excluded: chain B residue 46 LEU Chi-restraints excluded: chain B residue 64 LYS Chi-restraints excluded: chain B residue 95 LEU Chi-restraints excluded: chain B residue 97 LYS Chi-restraints excluded: chain B residue 248 ASP Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 7 ILE Chi-restraints excluded: chain D residue 50 MET Chi-restraints excluded: chain D residue 62 ASP Chi-restraints excluded: chain D residue 64 LYS Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 216 GLU Chi-restraints excluded: chain D residue 259 VAL Chi-restraints excluded: chain D residue 260 THR Chi-restraints excluded: chain D residue 277 ILE Chi-restraints excluded: chain F residue 3 LYS Chi-restraints excluded: chain F residue 20 ILE Chi-restraints excluded: chain F residue 62 ASP Chi-restraints excluded: chain F residue 95 LEU Chi-restraints excluded: chain F residue 210 ILE Chi-restraints excluded: chain F residue 264 GLU Chi-restraints excluded: chain F residue 278 THR Chi-restraints excluded: chain H residue 20 ILE Chi-restraints excluded: chain H residue 95 LEU Chi-restraints excluded: chain H residue 171 SER Chi-restraints excluded: chain H residue 211 THR Chi-restraints excluded: chain H residue 260 THR Chi-restraints excluded: chain H residue 271 GLU Chi-restraints excluded: chain H residue 277 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 97 optimal weight: 8.9990 chunk 191 optimal weight: 6.9990 chunk 105 optimal weight: 9.9990 chunk 29 optimal weight: 8.9990 chunk 131 optimal weight: 10.0000 chunk 179 optimal weight: 8.9990 chunk 7 optimal weight: 10.0000 chunk 19 optimal weight: 0.9990 chunk 196 optimal weight: 5.9990 chunk 129 optimal weight: 6.9990 chunk 23 optimal weight: 5.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 167 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3571 r_free = 0.3571 target = 0.119700 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3280 r_free = 0.3280 target = 0.100233 restraints weight = 37056.303| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3348 r_free = 0.3348 target = 0.104674 restraints weight = 15272.740| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3391 r_free = 0.3391 target = 0.107575 restraints weight = 8608.133| |-----------------------------------------------------------------------------| r_work (final): 0.3423 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3424 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3424 r_free = 0.3424 target_work(ls_wunit_k1) = 0.109 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3424 r_free = 0.3424 target_work(ls_wunit_k1) = 0.109 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| r_final: 0.3424 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8197 moved from start: 0.5077 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.048 17891 Z= 0.303 Angle : 0.630 5.662 24177 Z= 0.346 Chirality : 0.049 0.205 2545 Planarity : 0.005 0.081 3113 Dihedral : 7.100 76.084 2388 Min Nonbonded Distance : 2.502 Molprobity Statistics. All-atom Clashscore : 5.82 Ramachandran Plot: Outliers : 0.48 % Allowed : 5.18 % Favored : 94.34 % Rotamer: Outliers : 5.32 % Allowed : 23.68 % Favored : 71.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.94 % Cis-general : 0.00 % Twisted Proline : 9.72 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.54 (0.18), residues: 2104 helix: -2.44 (0.76), residues: 24 sheet: 0.26 (0.15), residues: 1192 loop : -1.10 (0.19), residues: 888 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP H 74 HIS 0.006 0.002 HIS C 170 PHE 0.021 0.002 PHE E 139 TYR 0.019 0.002 TYR E 117 ARG 0.007 0.001 ARG F 71 Details of bonding type rmsd hydrogen bonds : bond 0.04289 ( 745) hydrogen bonds : angle 5.64811 ( 2298) covalent geometry : bond 0.00716 (17891) covalent geometry : angle 0.63020 (24177) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4208 Ramachandran restraints generated. 2104 Oldfield, 0 Emsley, 2104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4208 Ramachandran restraints generated. 2104 Oldfield, 0 Emsley, 2104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 217 residues out of total 1915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 100 poor density : 117 time to evaluate : 1.942 Fit side-chains REVERT: A 198 ARG cc_start: 0.8287 (mtt180) cc_final: 0.7255 (mpt180) REVERT: A 225 GLU cc_start: 0.6835 (mt-10) cc_final: 0.6545 (mt-10) REVERT: A 235 ASP cc_start: 0.7601 (t70) cc_final: 0.7373 (t0) REVERT: A 270 PHE cc_start: 0.8465 (OUTLIER) cc_final: 0.8113 (t80) REVERT: C 198 ARG cc_start: 0.8326 (mtt180) cc_final: 0.7254 (mpt180) REVERT: C 270 PHE cc_start: 0.8685 (OUTLIER) cc_final: 0.8341 (t80) REVERT: E 183 ASP cc_start: 0.7769 (t0) cc_final: 0.7339 (t0) REVERT: E 198 ARG cc_start: 0.8196 (OUTLIER) cc_final: 0.7223 (mpt180) REVERT: G 198 ARG cc_start: 0.8487 (mtp85) cc_final: 0.7174 (mpt180) REVERT: B 64 LYS cc_start: 0.8390 (OUTLIER) cc_final: 0.7936 (pttp) REVERT: B 97 LYS cc_start: 0.8848 (OUTLIER) cc_final: 0.8390 (mtpt) REVERT: B 248 ASP cc_start: 0.8132 (OUTLIER) cc_final: 0.7754 (p0) REVERT: B 276 SER cc_start: 0.8156 (t) cc_final: 0.7932 (p) REVERT: F 62 ASP cc_start: 0.8912 (OUTLIER) cc_final: 0.8432 (m-30) REVERT: F 264 GLU cc_start: 0.8228 (OUTLIER) cc_final: 0.7756 (tt0) outliers start: 100 outliers final: 84 residues processed: 204 average time/residue: 0.3091 time to fit residues: 94.8067 Evaluate side-chains 206 residues out of total 1915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 92 poor density : 114 time to evaluate : 2.169 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 THR Chi-restraints excluded: chain A residue 29 ASP Chi-restraints excluded: chain A residue 50 ASP Chi-restraints excluded: chain A residue 88 SER Chi-restraints excluded: chain A residue 94 SER Chi-restraints excluded: chain A residue 108 GLU Chi-restraints excluded: chain A residue 117 TYR Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 200 SER Chi-restraints excluded: chain A residue 228 SER Chi-restraints excluded: chain A residue 234 GLN Chi-restraints excluded: chain A residue 245 THR Chi-restraints excluded: chain A residue 270 PHE Chi-restraints excluded: chain A residue 277 SER Chi-restraints excluded: chain A residue 297 GLU Chi-restraints excluded: chain C residue 25 THR Chi-restraints excluded: chain C residue 29 ASP Chi-restraints excluded: chain C residue 50 ASP Chi-restraints excluded: chain C residue 94 SER Chi-restraints excluded: chain C residue 108 GLU Chi-restraints excluded: chain C residue 117 TYR Chi-restraints excluded: chain C residue 139 PHE Chi-restraints excluded: chain C residue 140 SER Chi-restraints excluded: chain C residue 148 GLU Chi-restraints excluded: chain C residue 154 LEU Chi-restraints excluded: chain C residue 192 GLU Chi-restraints excluded: chain C residue 200 SER Chi-restraints excluded: chain C residue 209 ILE Chi-restraints excluded: chain C residue 228 SER Chi-restraints excluded: chain C residue 270 PHE Chi-restraints excluded: chain C residue 297 GLU Chi-restraints excluded: chain E residue 25 THR Chi-restraints excluded: chain E residue 50 ASP Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 108 GLU Chi-restraints excluded: chain E residue 115 LEU Chi-restraints excluded: chain E residue 117 TYR Chi-restraints excluded: chain E residue 139 PHE Chi-restraints excluded: chain E residue 163 VAL Chi-restraints excluded: chain E residue 198 ARG Chi-restraints excluded: chain E residue 296 THR Chi-restraints excluded: chain G residue 25 THR Chi-restraints excluded: chain G residue 29 ASP Chi-restraints excluded: chain G residue 50 ASP Chi-restraints excluded: chain G residue 94 SER Chi-restraints excluded: chain G residue 95 VAL Chi-restraints excluded: chain G residue 108 GLU Chi-restraints excluded: chain G residue 115 LEU Chi-restraints excluded: chain G residue 148 GLU Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 192 GLU Chi-restraints excluded: chain G residue 200 SER Chi-restraints excluded: chain G residue 209 ILE Chi-restraints excluded: chain B residue 20 ILE Chi-restraints excluded: chain B residue 46 LEU Chi-restraints excluded: chain B residue 59 THR Chi-restraints excluded: chain B residue 64 LYS Chi-restraints excluded: chain B residue 95 LEU Chi-restraints excluded: chain B residue 97 LYS Chi-restraints excluded: chain B residue 154 VAL Chi-restraints excluded: chain B residue 248 ASP Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 7 ILE Chi-restraints excluded: chain D residue 59 THR Chi-restraints excluded: chain D residue 62 ASP Chi-restraints excluded: chain D residue 64 LYS Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 154 VAL Chi-restraints excluded: chain D residue 211 THR Chi-restraints excluded: chain D residue 259 VAL Chi-restraints excluded: chain D residue 260 THR Chi-restraints excluded: chain D residue 271 GLU Chi-restraints excluded: chain D residue 277 ILE Chi-restraints excluded: chain F residue 3 LYS Chi-restraints excluded: chain F residue 20 ILE Chi-restraints excluded: chain F residue 59 THR Chi-restraints excluded: chain F residue 62 ASP Chi-restraints excluded: chain F residue 81 SER Chi-restraints excluded: chain F residue 95 LEU Chi-restraints excluded: chain F residue 210 ILE Chi-restraints excluded: chain F residue 264 GLU Chi-restraints excluded: chain F residue 277 ILE Chi-restraints excluded: chain F residue 278 THR Chi-restraints excluded: chain H residue 20 ILE Chi-restraints excluded: chain H residue 95 LEU Chi-restraints excluded: chain H residue 171 SER Chi-restraints excluded: chain H residue 211 THR Chi-restraints excluded: chain H residue 260 THR Chi-restraints excluded: chain H residue 276 SER Chi-restraints excluded: chain H residue 277 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 122 optimal weight: 0.7980 chunk 83 optimal weight: 0.9980 chunk 158 optimal weight: 0.9990 chunk 208 optimal weight: 0.4980 chunk 28 optimal weight: 2.9990 chunk 97 optimal weight: 0.9990 chunk 62 optimal weight: 4.9990 chunk 20 optimal weight: 9.9990 chunk 90 optimal weight: 6.9990 chunk 12 optimal weight: 5.9990 chunk 211 optimal weight: 8.9990 overall best weight: 0.8584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3679 r_free = 0.3679 target = 0.129954 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3380 r_free = 0.3380 target = 0.108787 restraints weight = 42094.342| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3449 r_free = 0.3449 target = 0.113686 restraints weight = 17099.138| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3494 r_free = 0.3494 target = 0.116973 restraints weight = 9534.594| |-----------------------------------------------------------------------------| r_work (final): 0.3483 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3501 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3501 r_free = 0.3501 target_work(ls_wunit_k1) = 0.115 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3501 r_free = 0.3501 target_work(ls_wunit_k1) = 0.115 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| r_final: 0.3501 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8115 moved from start: 0.5183 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 17891 Z= 0.103 Angle : 0.505 5.786 24177 Z= 0.274 Chirality : 0.044 0.185 2545 Planarity : 0.004 0.077 3113 Dihedral : 6.600 72.945 2388 Min Nonbonded Distance : 2.578 Molprobity Statistics. All-atom Clashscore : 4.98 Ramachandran Plot: Outliers : 0.29 % Allowed : 2.80 % Favored : 96.91 % Rotamer: Outliers : 4.02 % Allowed : 24.93 % Favored : 71.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.94 % Cis-general : 0.00 % Twisted Proline : 9.72 % 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: -0.24 (0.18), residues: 2104 helix: -2.37 (0.74), residues: 48 sheet: 0.50 (0.16), residues: 1216 loop : -0.94 (0.20), residues: 840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP H 156 HIS 0.003 0.001 HIS G 212 PHE 0.010 0.001 PHE A 74 TYR 0.011 0.001 TYR D 94 ARG 0.006 0.000 ARG F 71 Details of bonding type rmsd hydrogen bonds : bond 0.03210 ( 745) hydrogen bonds : angle 5.21676 ( 2298) covalent geometry : bond 0.00231 (17891) covalent geometry : angle 0.50527 (24177) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4208 Ramachandran restraints generated. 2104 Oldfield, 0 Emsley, 2104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4208 Ramachandran restraints generated. 2104 Oldfield, 0 Emsley, 2104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 197 residues out of total 1915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 75 poor density : 122 time to evaluate : 1.941 Fit side-chains REVERT: A 198 ARG cc_start: 0.8263 (mtt180) cc_final: 0.7254 (mpt180) REVERT: A 235 ASP cc_start: 0.7679 (t70) cc_final: 0.7453 (t0) REVERT: A 270 PHE cc_start: 0.8314 (OUTLIER) cc_final: 0.7937 (t80) REVERT: C 139 PHE cc_start: 0.6438 (OUTLIER) cc_final: 0.6145 (p90) REVERT: C 198 ARG cc_start: 0.8291 (mtt180) cc_final: 0.7252 (mpt180) REVERT: E 198 ARG cc_start: 0.8154 (OUTLIER) cc_final: 0.7217 (mpt180) REVERT: G 198 ARG cc_start: 0.8431 (mtp85) cc_final: 0.7088 (mpt180) REVERT: B 50 MET cc_start: 0.8784 (OUTLIER) cc_final: 0.8583 (ptp) REVERT: B 64 LYS cc_start: 0.8348 (OUTLIER) cc_final: 0.7910 (pttp) REVERT: B 97 LYS cc_start: 0.8651 (OUTLIER) cc_final: 0.8095 (mtpt) REVERT: B 248 ASP cc_start: 0.8107 (OUTLIER) cc_final: 0.7632 (p0) REVERT: B 276 SER cc_start: 0.7905 (t) cc_final: 0.7662 (p) REVERT: F 62 ASP cc_start: 0.8726 (OUTLIER) cc_final: 0.8513 (m-30) REVERT: F 264 GLU cc_start: 0.8145 (OUTLIER) cc_final: 0.7696 (tt0) REVERT: F 278 THR cc_start: 0.8484 (OUTLIER) cc_final: 0.8162 (p) outliers start: 75 outliers final: 57 residues processed: 186 average time/residue: 0.3399 time to fit residues: 92.5391 Evaluate side-chains 181 residues out of total 1915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 67 poor density : 114 time to evaluate : 1.852 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 THR Chi-restraints excluded: chain A residue 29 ASP Chi-restraints excluded: chain A residue 50 ASP Chi-restraints excluded: chain A residue 117 TYR Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 200 SER Chi-restraints excluded: chain A residue 234 GLN Chi-restraints excluded: chain A residue 270 PHE Chi-restraints excluded: chain A residue 297 GLU Chi-restraints excluded: chain C residue 25 THR Chi-restraints excluded: chain C residue 29 ASP Chi-restraints excluded: chain C residue 50 ASP Chi-restraints excluded: chain C residue 94 SER Chi-restraints excluded: chain C residue 139 PHE Chi-restraints excluded: chain C residue 148 GLU Chi-restraints excluded: chain C residue 192 GLU Chi-restraints excluded: chain C residue 200 SER Chi-restraints excluded: chain C residue 209 ILE Chi-restraints excluded: chain E residue 25 THR Chi-restraints excluded: chain E residue 50 ASP Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 117 TYR Chi-restraints excluded: chain E residue 139 PHE Chi-restraints excluded: chain E residue 163 VAL Chi-restraints excluded: chain E residue 198 ARG Chi-restraints excluded: chain E residue 245 THR Chi-restraints excluded: chain G residue 25 THR Chi-restraints excluded: chain G residue 29 ASP Chi-restraints excluded: chain G residue 50 ASP Chi-restraints excluded: chain G residue 94 SER Chi-restraints excluded: chain G residue 95 VAL Chi-restraints excluded: chain G residue 148 GLU Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 200 SER Chi-restraints excluded: chain G residue 209 ILE Chi-restraints excluded: chain B residue 20 ILE Chi-restraints excluded: chain B residue 46 LEU Chi-restraints excluded: chain B residue 50 MET Chi-restraints excluded: chain B residue 64 LYS Chi-restraints excluded: chain B residue 95 LEU Chi-restraints excluded: chain B residue 97 LYS Chi-restraints excluded: chain B residue 248 ASP Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 50 MET Chi-restraints excluded: chain D residue 62 ASP Chi-restraints excluded: chain D residue 64 LYS Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 216 GLU Chi-restraints excluded: chain D residue 260 THR Chi-restraints excluded: chain D residue 277 ILE Chi-restraints excluded: chain F residue 3 LYS Chi-restraints excluded: chain F residue 20 ILE Chi-restraints excluded: chain F residue 62 ASP Chi-restraints excluded: chain F residue 95 LEU Chi-restraints excluded: chain F residue 210 ILE Chi-restraints excluded: chain F residue 264 GLU Chi-restraints excluded: chain F residue 278 THR Chi-restraints excluded: chain H residue 20 ILE Chi-restraints excluded: chain H residue 50 MET Chi-restraints excluded: chain H residue 95 LEU Chi-restraints excluded: chain H residue 171 SER Chi-restraints excluded: chain H residue 260 THR Chi-restraints excluded: chain H residue 271 GLU Chi-restraints excluded: chain H residue 276 SER Chi-restraints excluded: chain H residue 277 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 44 optimal weight: 1.9990 chunk 13 optimal weight: 9.9990 chunk 203 optimal weight: 1.9990 chunk 36 optimal weight: 9.9990 chunk 60 optimal weight: 7.9990 chunk 158 optimal weight: 0.0670 chunk 52 optimal weight: 9.9990 chunk 38 optimal weight: 4.9990 chunk 207 optimal weight: 10.0000 chunk 107 optimal weight: 9.9990 chunk 92 optimal weight: 9.9990 overall best weight: 3.4126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3639 r_free = 0.3639 target = 0.126964 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3345 r_free = 0.3345 target = 0.106617 restraints weight = 36084.347| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3410 r_free = 0.3410 target = 0.111113 restraints weight = 15724.863| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3452 r_free = 0.3452 target = 0.114107 restraints weight = 9156.562| |-----------------------------------------------------------------------------| r_work (final): 0.3433 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3465 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3465 r_free = 0.3465 target_work(ls_wunit_k1) = 0.113 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3465 r_free = 0.3465 target_work(ls_wunit_k1) = 0.113 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| r_final: 0.3465 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8173 moved from start: 0.5195 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.043 17891 Z= 0.203 Angle : 0.560 5.567 24177 Z= 0.305 Chirality : 0.046 0.166 2545 Planarity : 0.005 0.078 3113 Dihedral : 6.579 73.808 2384 Min Nonbonded Distance : 2.489 Molprobity Statistics. All-atom Clashscore : 5.77 Ramachandran Plot: Outliers : 0.43 % Allowed : 4.23 % Favored : 95.34 % Rotamer: Outliers : 3.86 % Allowed : 25.20 % Favored : 70.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.94 % Cis-general : 0.00 % Twisted Proline : 9.72 % 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: -0.29 (0.18), residues: 2104 helix: -2.17 (0.96), residues: 24 sheet: 0.39 (0.15), residues: 1224 loop : -0.94 (0.20), residues: 856 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP H 74 HIS 0.004 0.001 HIS H 215 PHE 0.014 0.002 PHE E 139 TYR 0.015 0.001 TYR E 117 ARG 0.008 0.000 ARG F 71 Details of bonding type rmsd hydrogen bonds : bond 0.03721 ( 745) hydrogen bonds : angle 5.32068 ( 2298) covalent geometry : bond 0.00479 (17891) covalent geometry : angle 0.56031 (24177) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4208 Ramachandran restraints generated. 2104 Oldfield, 0 Emsley, 2104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4208 Ramachandran restraints generated. 2104 Oldfield, 0 Emsley, 2104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 194 residues out of total 1915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 72 poor density : 122 time to evaluate : 2.023 Fit side-chains REVERT: A 198 ARG cc_start: 0.8278 (mtt180) cc_final: 0.7275 (mpt180) REVERT: A 235 ASP cc_start: 0.7653 (t70) cc_final: 0.7428 (t0) REVERT: A 270 PHE cc_start: 0.8419 (OUTLIER) cc_final: 0.8044 (t80) REVERT: C 198 ARG cc_start: 0.8314 (mtt180) cc_final: 0.7293 (mpt180) REVERT: C 270 PHE cc_start: 0.8649 (OUTLIER) cc_final: 0.8261 (t80) REVERT: E 198 ARG cc_start: 0.8144 (OUTLIER) cc_final: 0.7192 (mpt180) REVERT: G 198 ARG cc_start: 0.8448 (mtp85) cc_final: 0.7143 (mpt180) REVERT: B 64 LYS cc_start: 0.8351 (OUTLIER) cc_final: 0.7922 (pttp) REVERT: B 97 LYS cc_start: 0.8722 (OUTLIER) cc_final: 0.8400 (ptpt) REVERT: B 248 ASP cc_start: 0.8122 (OUTLIER) cc_final: 0.7796 (p0) REVERT: B 276 SER cc_start: 0.7954 (t) cc_final: 0.7704 (p) REVERT: F 62 ASP cc_start: 0.8754 (OUTLIER) cc_final: 0.8533 (m-30) REVERT: F 264 GLU cc_start: 0.8173 (OUTLIER) cc_final: 0.7734 (tt0) REVERT: F 278 THR cc_start: 0.8546 (OUTLIER) cc_final: 0.8195 (p) outliers start: 72 outliers final: 56 residues processed: 184 average time/residue: 0.3537 time to fit residues: 97.0119 Evaluate side-chains 177 residues out of total 1915 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 65 poor density : 112 time to evaluate : 2.277 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 THR Chi-restraints excluded: chain A residue 29 ASP Chi-restraints excluded: chain A residue 50 ASP Chi-restraints excluded: chain A residue 117 TYR Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 200 SER Chi-restraints excluded: chain A residue 228 SER Chi-restraints excluded: chain A residue 270 PHE Chi-restraints excluded: chain A residue 297 GLU Chi-restraints excluded: chain C residue 25 THR Chi-restraints excluded: chain C residue 50 ASP Chi-restraints excluded: chain C residue 94 SER Chi-restraints excluded: chain C residue 139 PHE Chi-restraints excluded: chain C residue 148 GLU Chi-restraints excluded: chain C residue 192 GLU Chi-restraints excluded: chain C residue 200 SER Chi-restraints excluded: chain C residue 209 ILE Chi-restraints excluded: chain C residue 228 SER Chi-restraints excluded: chain C residue 270 PHE Chi-restraints excluded: chain E residue 25 THR Chi-restraints excluded: chain E residue 50 ASP Chi-restraints excluded: chain E residue 88 SER Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 115 LEU Chi-restraints excluded: chain E residue 117 TYR Chi-restraints excluded: chain E residue 139 PHE Chi-restraints excluded: chain E residue 163 VAL Chi-restraints excluded: chain E residue 198 ARG Chi-restraints excluded: chain E residue 245 THR Chi-restraints excluded: chain G residue 29 ASP Chi-restraints excluded: chain G residue 94 SER Chi-restraints excluded: chain G residue 95 VAL Chi-restraints excluded: chain G residue 148 GLU Chi-restraints excluded: chain G residue 163 VAL Chi-restraints excluded: chain G residue 200 SER Chi-restraints excluded: chain G residue 209 ILE Chi-restraints excluded: chain B residue 20 ILE Chi-restraints excluded: chain B residue 46 LEU Chi-restraints excluded: chain B residue 64 LYS Chi-restraints excluded: chain B residue 95 LEU Chi-restraints excluded: chain B residue 97 LYS Chi-restraints excluded: chain B residue 248 ASP Chi-restraints excluded: chain B residue 277 ILE Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 62 ASP Chi-restraints excluded: chain D residue 64 LYS Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 260 THR Chi-restraints excluded: chain D residue 277 ILE Chi-restraints excluded: chain F residue 3 LYS Chi-restraints excluded: chain F residue 20 ILE Chi-restraints excluded: chain F residue 62 ASP Chi-restraints excluded: chain F residue 81 SER Chi-restraints excluded: chain F residue 95 LEU Chi-restraints excluded: chain F residue 210 ILE Chi-restraints excluded: chain F residue 211 THR Chi-restraints excluded: chain F residue 264 GLU Chi-restraints excluded: chain F residue 277 ILE Chi-restraints excluded: chain F residue 278 THR Chi-restraints excluded: chain H residue 20 ILE Chi-restraints excluded: chain H residue 95 LEU Chi-restraints excluded: chain H residue 171 SER Chi-restraints excluded: chain H residue 260 THR Chi-restraints excluded: chain H residue 276 SER Chi-restraints excluded: chain H residue 277 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 36 optimal weight: 8.9990 chunk 58 optimal weight: 3.9990 chunk 30 optimal weight: 0.9980 chunk 109 optimal weight: 6.9990 chunk 14 optimal weight: 5.9990 chunk 206 optimal weight: 8.9990 chunk 25 optimal weight: 0.1980 chunk 2 optimal weight: 0.9990 chunk 10 optimal weight: 10.0000 chunk 154 optimal weight: 10.0000 chunk 160 optimal weight: 0.0670 overall best weight: 1.2522 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 221 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 223 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 29 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3673 r_free = 0.3673 target = 0.129554 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3407 r_free = 0.3407 target = 0.110703 restraints weight = 26893.936| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3463 r_free = 0.3463 target = 0.114778 restraints weight = 12943.587| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3500 r_free = 0.3500 target = 0.117451 restraints weight = 7923.390| |-----------------------------------------------------------------------------| r_work (final): 0.3485 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3518 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3518 r_free = 0.3518 target_work(ls_wunit_k1) = 0.117 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3518 r_free = 0.3518 target_work(ls_wunit_k1) = 0.117 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| r_final: 0.3518 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8108 moved from start: 0.5276 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 17891 Z= 0.114 Angle : 0.513 6.323 24177 Z= 0.277 Chirality : 0.044 0.151 2545 Planarity : 0.004 0.077 3113 Dihedral : 6.336 71.849 2382 Min Nonbonded Distance : 2.441 Molprobity Statistics. All-atom Clashscore : 5.27 Ramachandran Plot: Outliers : 0.29 % Allowed : 3.33 % Favored : 96.39 % Rotamer: Outliers : 3.60 % Allowed : 25.35 % Favored : 71.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.94 % Cis-general : 0.00 % Twisted Proline : 9.72 % 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: -0.16 (0.19), residues: 2104 helix: -2.35 (0.75), residues: 48 sheet: 0.54 (0.15), residues: 1220 loop : -0.88 (0.20), residues: 836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP H 156 HIS 0.002 0.001 HIS G 212 PHE 0.010 0.001 PHE E 139 TYR 0.011 0.001 TYR E 117 ARG 0.007 0.000 ARG F 71 Details of bonding type rmsd hydrogen bonds : bond 0.03236 ( 745) hydrogen bonds : angle 5.15314 ( 2298) covalent geometry : bond 0.00258 (17891) covalent geometry : angle 0.51252 (24177) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6418.77 seconds wall clock time: 115 minutes 7.82 seconds (6907.82 seconds total)