Starting phenix.real_space_refine on Fri May 16 08:49:34 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8dul_27722/05_2025/8dul_27722.cif Found real_map, /net/cci-nas-00/data/ceres_data/8dul_27722/05_2025/8dul_27722.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.17 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8dul_27722/05_2025/8dul_27722.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8dul_27722/05_2025/8dul_27722.map" model { file = "/net/cci-nas-00/data/ceres_data/8dul_27722/05_2025/8dul_27722.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8dul_27722/05_2025/8dul_27722.cif" } resolution = 4.17 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= -0.000 sd= 0.032 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 95 5.16 5 C 8978 2.51 5 N 2444 2.21 5 O 2686 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 23 residue(s): 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 14203 Number of models: 1 Model: "" Number of chains: 15 Chain: "B" Number of atoms: 2597 Number of conformers: 1 Conformer: "" Number of residues, atoms: 329, 2597 Classifications: {'peptide': 329} Link IDs: {'PTRANS': 20, 'TRANS': 308} Chain: "A" Number of atoms: 1407 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1407 Classifications: {'peptide': 181} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 168} Chain breaks: 1 Chain: "G" Number of atoms: 2597 Number of conformers: 1 Conformer: "" Number of residues, atoms: 329, 2597 Classifications: {'peptide': 329} Link IDs: {'PTRANS': 20, 'TRANS': 308} Chain: "J" Number of atoms: 1508 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1508 Classifications: {'peptide': 195} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 181} Chain breaks: 1 Chain: "K" Number of atoms: 2631 Number of conformers: 1 Conformer: "" Number of residues, atoms: 334, 2631 Classifications: {'peptide': 334} Link IDs: {'PTRANS': 20, 'TRANS': 313} Chain: "F" Number of atoms: 1535 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 1535 Classifications: {'peptide': 199} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 185} Chain breaks: 1 Chain: "H" Number of atoms: 975 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 975 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 3, 'TRANS': 124} Chain: "L" Number of atoms: 813 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 813 Classifications: {'peptide': 107} Link IDs: {'PCIS': 2, 'PTRANS': 6, 'TRANS': 98} Chain: "C" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "K" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "F" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 12.12, per 1000 atoms: 0.85 Number of scatterers: 14203 At special positions: 0 Unit cell: (141.1, 119.52, 131.14, 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 95 16.00 O 2686 8.00 N 2444 7.00 C 8978 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=32, symmetry=0 Simple disulfide: pdb=" SG CYS B 19 " - pdb=" SG CYS B 127 " distance=2.03 Simple disulfide: pdb=" SG CYS B 22 " - pdb=" SG CYS B 28 " distance=2.03 Simple disulfide: pdb=" SG CYS B 94 " - pdb=" SG CYS B 108 " distance=2.04 Simple disulfide: pdb=" SG CYS B 155 " - pdb=" SG CYS B 269 " distance=2.03 Simple disulfide: pdb=" SG CYS B 204 " - pdb=" SG CYS B 229 " distance=2.04 Simple disulfide: pdb=" SG CYS B 206 " - pdb=" SG CYS B 223 " distance=2.03 Simple disulfide: pdb=" SG CYS A 49 " - pdb=" SG CYS A 114 " distance=2.03 Simple disulfide: pdb=" SG CYS A 62 " - pdb=" SG CYS A 94 " distance=2.03 Simple disulfide: pdb=" SG CYS A 63 " - pdb=" SG CYS A 96 " distance=2.03 Simple disulfide: pdb=" SG CYS A 68 " - pdb=" SG CYS A 78 " distance=2.03 Simple disulfide: pdb=" SG CYS G 19 " - pdb=" SG CYS G 127 " distance=2.03 Simple disulfide: pdb=" SG CYS G 22 " - pdb=" SG CYS G 28 " distance=2.03 Simple disulfide: pdb=" SG CYS G 94 " - pdb=" SG CYS G 108 " distance=2.03 Simple disulfide: pdb=" SG CYS G 155 " - pdb=" SG CYS G 269 " distance=2.02 Simple disulfide: pdb=" SG CYS G 204 " - pdb=" SG CYS G 229 " distance=2.03 Simple disulfide: pdb=" SG CYS G 206 " - pdb=" SG CYS G 223 " distance=2.03 Simple disulfide: pdb=" SG CYS J 49 " - pdb=" SG CYS J 114 " distance=2.03 Simple disulfide: pdb=" SG CYS J 62 " - pdb=" SG CYS J 94 " distance=2.02 Simple disulfide: pdb=" SG CYS J 63 " - pdb=" SG CYS J 96 " distance=2.03 Simple disulfide: pdb=" SG CYS J 259 " - pdb=" SG CYS J 271 " distance=2.03 Simple disulfide: pdb=" SG CYS K 19 " - pdb=" SG CYS K 127 " distance=2.03 Simple disulfide: pdb=" SG CYS K 22 " - pdb=" SG CYS K 28 " distance=2.03 Simple disulfide: pdb=" SG CYS K 94 " - pdb=" SG CYS K 108 " distance=2.03 Simple disulfide: pdb=" SG CYS K 155 " - pdb=" SG CYS K 269 " distance=2.03 Simple disulfide: pdb=" SG CYS K 204 " - pdb=" SG CYS K 229 " distance=2.03 Simple disulfide: pdb=" SG CYS K 206 " - pdb=" SG CYS K 223 " distance=2.03 Simple disulfide: pdb=" SG CYS F 49 " - pdb=" SG CYS F 114 " distance=2.03 Simple disulfide: pdb=" SG CYS F 63 " - pdb=" SG CYS F 96 " distance=2.03 Simple disulfide: pdb=" SG CYS F 259 " - pdb=" SG CYS F 271 " distance=2.05 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 92 " distance=2.03 Simple disulfide: pdb=" SG CYS H 100 " - pdb=" SG CYS H 100E" distance=2.03 Simple disulfide: pdb=" SG CYS L 23 " - pdb=" SG CYS L 88 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG C 1 " - " NAG C 2 " NAG-ASN " NAG A3001 " - " ASN A 245 " " NAG B 501 " - " ASN B 321 " " NAG B 502 " - " ASN B 199 " " NAG C 1 " - " ASN K 321 " " NAG F3001 " - " ASN F 245 " " NAG G 501 " - " ASN G 321 " " NAG G 502 " - " ASN G 199 " " NAG J3001 " - " ASN J 245 " " NAG K 501 " - " ASN K 199 " Time building additional restraints: 3.35 Conformation dependent library (CDL) restraints added in 1.8 seconds 3560 Ramachandran restraints generated. 1780 Oldfield, 0 Emsley, 1780 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3336 Finding SS restraints... Secondary structure from input PDB file: 7 helices and 50 sheets defined 2.6% alpha, 34.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.23 Creating SS restraints... Processing helix chain 'B' and resid 225 through 227 No H-bonds generated for 'chain 'B' and resid 225 through 227' Processing helix chain 'A' and resid 238 through 246 Processing helix chain 'A' and resid 250 through 255 Processing helix chain 'J' and resid 238 through 246 Processing helix chain 'F' and resid 112 through 116 removed outlier: 4.257A pdb=" N THR F 115 " --> pdb=" O PRO F 112 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ILE F 116 " --> pdb=" O ASP F 113 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 112 through 116' Processing helix chain 'F' and resid 238 through 246 Processing helix chain 'H' and resid 28 through 32 removed outlier: 3.701A pdb=" N ASP H 31 " --> pdb=" O THR H 28 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N SER H 32 " --> pdb=" O PHE H 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 28 through 32' Processing sheet with id=AA1, first strand: chain 'B' and resid 17 through 19 removed outlier: 3.631A pdb=" N GLY B 17 " --> pdb=" O SER B 30 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 37 through 38 removed outlier: 3.658A pdb=" N TRP B 38 " --> pdb=" O ARG B 47 " (cutoff:3.500A) removed outlier: 5.865A pdb=" N TYR B 102 " --> pdb=" O VAL B 50 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N ILE B 88 " --> pdb=" O CYS B 94 " (cutoff:3.500A) removed outlier: 7.850A pdb=" N ARG B 96 " --> pdb=" O ILE B 86 " (cutoff:3.500A) removed outlier: 11.453A pdb=" N ILE B 86 " --> pdb=" O ARG B 96 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N VAL B 114 " --> pdb=" O VAL B 129 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL B 129 " --> pdb=" O VAL B 114 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N VAL B 116 " --> pdb=" O CYS B 127 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 66 through 70 Processing sheet with id=AA4, first strand: chain 'B' and resid 151 through 158 removed outlier: 3.545A pdb=" N LYS B 151 " --> pdb=" O VAL B 271 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 240 through 241 Processing sheet with id=AA6, first strand: chain 'B' and resid 183 through 186 removed outlier: 3.504A pdb=" N ALA B 186 " --> pdb=" O GLU B 189 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 209 through 214 removed outlier: 4.469A pdb=" N SER B 210 " --> pdb=" O CYS B 204 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N CYS B 204 " --> pdb=" O SER B 210 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLY B 212 " --> pdb=" O TYR B 202 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ILE B 230 " --> pdb=" O GLU B 203 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 278 through 282 removed outlier: 3.545A pdb=" N LEU B 290 " --> pdb=" O THR B 318 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N THR B 318 " --> pdb=" O LEU B 290 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 310 through 314 removed outlier: 3.563A pdb=" N ILE B 314 " --> pdb=" O THR B 296 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 43 through 48 removed outlier: 6.189A pdb=" N LYS A 44 " --> pdb=" O LYS A 123 " (cutoff:3.500A) removed outlier: 7.255A pdb=" N LYS A 123 " --> pdb=" O LYS A 44 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N TYR A 46 " --> pdb=" O ALA A 121 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 51 through 54 removed outlier: 3.803A pdb=" N VAL A 54 " --> pdb=" O TYR A 107 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N TYR A 107 " --> pdb=" O VAL A 54 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 51 through 54 removed outlier: 3.803A pdb=" N VAL A 54 " --> pdb=" O TYR A 107 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N TYR A 107 " --> pdb=" O VAL A 54 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 203 through 204 Processing sheet with id=AB5, first strand: chain 'A' and resid 220 through 221 Processing sheet with id=AB6, first strand: chain 'G' and resid 17 through 19 Processing sheet with id=AB7, first strand: chain 'G' and resid 34 through 38 removed outlier: 7.127A pdb=" N GLN G 49 " --> pdb=" O GLU G 35 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N VAL G 37 " --> pdb=" O ARG G 47 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N ARG G 47 " --> pdb=" O VAL G 37 " (cutoff:3.500A) removed outlier: 10.763A pdb=" N ILE G 48 " --> pdb=" O GLN G 107 " (cutoff:3.500A) removed outlier: 10.950A pdb=" N GLN G 107 " --> pdb=" O ILE G 48 " (cutoff:3.500A) removed outlier: 11.164A pdb=" N VAL G 50 " --> pdb=" O LEU G 105 " (cutoff:3.500A) removed outlier: 10.952A pdb=" N LEU G 105 " --> pdb=" O VAL G 50 " (cutoff:3.500A) removed outlier: 8.786A pdb=" N ALA G 52 " --> pdb=" O PHE G 103 " (cutoff:3.500A) removed outlier: 5.285A pdb=" N PHE G 103 " --> pdb=" O ALA G 52 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N ILE G 88 " --> pdb=" O CYS G 94 " (cutoff:3.500A) removed outlier: 7.826A pdb=" N ARG G 96 " --> pdb=" O ILE G 86 " (cutoff:3.500A) removed outlier: 11.386A pdb=" N ILE G 86 " --> pdb=" O ARG G 96 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'G' and resid 66 through 70 removed outlier: 3.733A pdb=" N ASP G 81 " --> pdb=" O PHE G 67 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N TYR G 69 " --> pdb=" O LYS G 79 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'G' and resid 151 through 158 removed outlier: 3.639A pdb=" N LYS G 151 " --> pdb=" O VAL G 271 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N VAL G 271 " --> pdb=" O LYS G 151 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N CYS G 155 " --> pdb=" O THR G 267 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N THR G 267 " --> pdb=" O CYS G 155 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'G' and resid 240 through 241 removed outlier: 3.720A pdb=" N GLY G 167 " --> pdb=" O ILE G 260 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'G' and resid 183 through 186 removed outlier: 4.491A pdb=" N VAL G 190 " --> pdb=" O MET G 220 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N MET G 220 " --> pdb=" O VAL G 190 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 209 through 214 removed outlier: 3.502A pdb=" N SER G 210 " --> pdb=" O CYS G 204 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLY G 212 " --> pdb=" O TYR G 202 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N TYR G 202 " --> pdb=" O GLY G 212 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'G' and resid 278 through 282 Processing sheet with id=AC5, first strand: chain 'G' and resid 310 through 314 removed outlier: 3.842A pdb=" N TYR G 331 " --> pdb=" O VAL G 339 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N VAL G 339 " --> pdb=" O TYR G 331 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'J' and resid 37 through 38 Processing sheet with id=AC7, first strand: chain 'J' and resid 43 through 48 removed outlier: 6.345A pdb=" N LYS J 44 " --> pdb=" O LYS J 123 " (cutoff:3.500A) removed outlier: 7.410A pdb=" N LYS J 123 " --> pdb=" O LYS J 44 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N TYR J 46 " --> pdb=" O ALA J 121 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'J' and resid 51 through 54 removed outlier: 3.544A pdb=" N VAL J 54 " --> pdb=" O TYR J 107 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N TYR J 107 " --> pdb=" O VAL J 54 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLN J 59 " --> pdb=" O LEU J 103 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'J' and resid 51 through 54 removed outlier: 3.544A pdb=" N VAL J 54 " --> pdb=" O TYR J 107 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N TYR J 107 " --> pdb=" O VAL J 54 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N GLN J 102 " --> pdb=" O VAL J 80 " (cutoff:3.500A) removed outlier: 4.930A pdb=" N VAL J 80 " --> pdb=" O GLN J 102 " (cutoff:3.500A) removed outlier: 7.051A pdb=" N SER J 104 " --> pdb=" O CYS J 78 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N CYS J 78 " --> pdb=" O SER J 104 " (cutoff:3.500A) removed outlier: 7.221A pdb=" N ALA J 106 " --> pdb=" O TYR J 76 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N TYR J 76 " --> pdb=" O ALA J 106 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N ALA J 74 " --> pdb=" O VAL J 108 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'J' and resid 203 through 204 Processing sheet with id=AD2, first strand: chain 'J' and resid 220 through 221 removed outlier: 3.709A pdb=" N ARG J 220 " --> pdb=" O THR J 234 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'K' and resid 17 through 19 Processing sheet with id=AD4, first strand: chain 'K' and resid 34 through 38 removed outlier: 8.172A pdb=" N ILE K 34 " --> pdb=" O SER K 51 " (cutoff:3.500A) removed outlier: 6.825A pdb=" N SER K 51 " --> pdb=" O ILE K 34 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N ASN K 36 " --> pdb=" O GLN K 49 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N GLN K 49 " --> pdb=" O ASN K 36 " (cutoff:3.500A) removed outlier: 10.897A pdb=" N ILE K 48 " --> pdb=" O GLN K 107 " (cutoff:3.500A) removed outlier: 11.137A pdb=" N GLN K 107 " --> pdb=" O ILE K 48 " (cutoff:3.500A) removed outlier: 10.870A pdb=" N VAL K 50 " --> pdb=" O LEU K 105 " (cutoff:3.500A) removed outlier: 10.674A pdb=" N LEU K 105 " --> pdb=" O VAL K 50 " (cutoff:3.500A) removed outlier: 8.553A pdb=" N ALA K 52 " --> pdb=" O PHE K 103 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N PHE K 103 " --> pdb=" O ALA K 52 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N ILE K 88 " --> pdb=" O CYS K 94 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N ARG K 96 " --> pdb=" O ILE K 86 " (cutoff:3.500A) removed outlier: 11.599A pdb=" N ILE K 86 " --> pdb=" O ARG K 96 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N VAL K 114 " --> pdb=" O VAL K 129 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'K' and resid 66 through 70 Processing sheet with id=AD6, first strand: chain 'K' and resid 151 through 158 removed outlier: 3.508A pdb=" N LYS K 151 " --> pdb=" O VAL K 271 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'K' and resid 240 through 241 removed outlier: 3.643A pdb=" N MET K 171 " --> pdb=" O GLY K 256 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N GLY K 256 " --> pdb=" O MET K 171 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'K' and resid 183 through 186 removed outlier: 4.438A pdb=" N VAL K 190 " --> pdb=" O MET K 220 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N MET K 220 " --> pdb=" O VAL K 190 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'K' and resid 209 through 214 Processing sheet with id=AE1, first strand: chain 'K' and resid 278 through 282 removed outlier: 3.637A pdb=" N GLY K 285 " --> pdb=" O TRP K 282 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N ARG K 294 " --> pdb=" O ILE K 314 " (cutoff:3.500A) removed outlier: 6.159A pdb=" N ILE K 314 " --> pdb=" O ARG K 294 " (cutoff:3.500A) removed outlier: 6.335A pdb=" N THR K 296 " --> pdb=" O GLU K 312 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N GLU K 312 " --> pdb=" O THR K 296 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N LEU K 298 " --> pdb=" O THR K 310 " (cutoff:3.500A) removed outlier: 6.382A pdb=" N THR K 310 " --> pdb=" O LEU K 298 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'K' and resid 278 through 282 removed outlier: 3.637A pdb=" N GLY K 285 " --> pdb=" O TRP K 282 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'F' and resid 37 through 38 removed outlier: 4.052A pdb=" N LYS F 260 " --> pdb=" O SER F 269 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'F' and resid 42 through 48 removed outlier: 6.094A pdb=" N LYS F 44 " --> pdb=" O LYS F 123 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N LYS F 123 " --> pdb=" O LYS F 44 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N TYR F 46 " --> pdb=" O ALA F 121 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N VAL F 177 " --> pdb=" O LEU F 122 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'F' and resid 51 through 54 removed outlier: 3.668A pdb=" N HIS F 52 " --> pdb=" O GLU F 109 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU F 109 " --> pdb=" O HIS F 52 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL F 54 " --> pdb=" O TYR F 107 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N TYR F 107 " --> pdb=" O VAL F 54 " (cutoff:3.500A) removed outlier: 7.418A pdb=" N ALA F 106 " --> pdb=" O TYR F 76 " (cutoff:3.500A) removed outlier: 4.676A pdb=" N TYR F 76 " --> pdb=" O ALA F 106 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ALA F 74 " --> pdb=" O VAL F 108 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'F' and resid 59 through 60 Processing sheet with id=AE7, first strand: chain 'F' and resid 203 through 204 Processing sheet with id=AE8, first strand: chain 'F' and resid 220 through 221 removed outlier: 4.056A pdb=" N ARG F 220 " --> pdb=" O THR F 234 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'H' and resid 3 through 7 removed outlier: 4.029A pdb=" N VAL H 5 " --> pdb=" O ALA H 23 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ALA H 23 " --> pdb=" O VAL H 5 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N LEU H 18 " --> pdb=" O MET H 82 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N MET H 82 " --> pdb=" O LEU H 18 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N LEU H 20 " --> pdb=" O LEU H 80 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N LEU H 80 " --> pdb=" O LEU H 20 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N THR H 77 " --> pdb=" O ASP H 72 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N ASP H 72 " --> pdb=" O THR H 77 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N TYR H 79 " --> pdb=" O SER H 70 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'H' and resid 11 through 12 Processing sheet with id=AF2, first strand: chain 'H' and resid 57 through 59 removed outlier: 6.827A pdb=" N TRP H 36 " --> pdb=" O VAL H 48 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N ARG H 50 " --> pdb=" O MET H 34 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N MET H 34 " --> pdb=" O ARG H 50 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N VAL H 89 " --> pdb=" O GLN H 39 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'H' and resid 97 through 100A removed outlier: 3.904A pdb=" N SER H 99 " --> pdb=" O TYR H 100F" (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'L' and resid 19 through 22 removed outlier: 4.465A pdb=" N VAL L 19 " --> pdb=" O ILE L 75 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ILE L 75 " --> pdb=" O VAL L 19 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'L' and resid 53 through 54 removed outlier: 4.002A pdb=" N GLU L 53 " --> pdb=" O TYR L 49 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N TYR L 49 " --> pdb=" O GLU L 53 " (cutoff:3.500A) removed outlier: 5.541A pdb=" N ARG L 46 " --> pdb=" O GLN L 37 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N GLN L 37 " --> pdb=" O ARG L 46 " (cutoff:3.500A) 345 hydrogen bonds defined for protein. 861 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: 4.24 Time building geometry restraints manager: 3.95 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 4518 1.34 - 1.47: 3619 1.47 - 1.59: 6324 1.59 - 1.72: 0 1.72 - 1.84: 119 Bond restraints: 14580 Sorted by residual: bond pdb=" C LYS B 193 " pdb=" N PRO B 194 " ideal model delta sigma weight residual 1.329 1.363 -0.034 1.18e-02 7.18e+03 8.35e+00 bond pdb=" N LYS B 193 " pdb=" CA LYS B 193 " ideal model delta sigma weight residual 1.460 1.489 -0.029 1.10e-02 8.26e+03 7.15e+00 bond pdb=" N VAL B 200 " pdb=" CA VAL B 200 " ideal model delta sigma weight residual 1.459 1.492 -0.033 1.29e-02 6.01e+03 6.48e+00 bond pdb=" N VAL K 200 " pdb=" CA VAL K 200 " ideal model delta sigma weight residual 1.459 1.491 -0.032 1.29e-02 6.01e+03 6.23e+00 bond pdb=" N ASN A 246 " pdb=" CA ASN A 246 " ideal model delta sigma weight residual 1.457 1.486 -0.029 1.16e-02 7.43e+03 6.18e+00 ... (remaining 14575 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.43: 19481 3.43 - 6.86: 258 6.86 - 10.30: 43 10.30 - 13.73: 1 13.73 - 17.16: 1 Bond angle restraints: 19784 Sorted by residual: angle pdb=" CA GLU J 99 " pdb=" CB GLU J 99 " pdb=" CG GLU J 99 " ideal model delta sigma weight residual 114.10 126.53 -12.43 2.00e+00 2.50e-01 3.87e+01 angle pdb=" O LYS B 281 " pdb=" C LYS B 281 " pdb=" N TRP B 282 " ideal model delta sigma weight residual 123.27 129.07 -5.80 1.13e+00 7.83e-01 2.64e+01 angle pdb=" CA LEU F 221 " pdb=" CB LEU F 221 " pdb=" CG LEU F 221 " ideal model delta sigma weight residual 116.30 133.46 -17.16 3.50e+00 8.16e-02 2.40e+01 angle pdb=" CA LYS B 281 " pdb=" C LYS B 281 " pdb=" N TRP B 282 " ideal model delta sigma weight residual 116.25 110.39 5.86 1.23e+00 6.61e-01 2.27e+01 angle pdb=" C CYS J 62 " pdb=" CA CYS J 62 " pdb=" CB CYS J 62 " ideal model delta sigma weight residual 110.88 103.59 7.29 1.57e+00 4.06e-01 2.15e+01 ... (remaining 19779 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.67: 8089 17.67 - 35.34: 658 35.34 - 53.00: 123 53.00 - 70.67: 14 70.67 - 88.34: 12 Dihedral angle restraints: 8896 sinusoidal: 3686 harmonic: 5210 Sorted by residual: dihedral pdb=" CB CYS A 62 " pdb=" SG CYS A 62 " pdb=" SG CYS A 94 " pdb=" CB CYS A 94 " ideal model delta sinusoidal sigma weight residual 93.00 144.68 -51.68 1 1.00e+01 1.00e-02 3.65e+01 dihedral pdb=" CA CYS G 22 " pdb=" C CYS G 22 " pdb=" N ARG G 23 " pdb=" CA ARG G 23 " ideal model delta harmonic sigma weight residual -180.00 -150.39 -29.61 0 5.00e+00 4.00e-02 3.51e+01 dihedral pdb=" CA HIS G 99 " pdb=" C HIS G 99 " pdb=" N LYS G 100 " pdb=" CA LYS G 100 " ideal model delta harmonic sigma weight residual 180.00 155.26 24.74 0 5.00e+00 4.00e-02 2.45e+01 ... (remaining 8893 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.237: 2153 0.237 - 0.473: 16 0.473 - 0.710: 1 0.710 - 0.947: 0 0.947 - 1.184: 1 Chirality restraints: 2171 Sorted by residual: chirality pdb=" C1 NAG B 501 " pdb=" ND2 ASN B 321 " pdb=" C2 NAG B 501 " pdb=" O5 NAG B 501 " both_signs ideal model delta sigma weight residual False -2.40 -1.22 -1.18 2.00e-01 2.50e+01 3.50e+01 chirality pdb=" C1 NAG F3001 " pdb=" ND2 ASN F 245 " pdb=" C2 NAG F3001 " pdb=" O5 NAG F3001 " both_signs ideal model delta sigma weight residual False -2.40 -1.88 -0.52 2.00e-01 2.50e+01 6.88e+00 chirality pdb=" C1 NAG K 501 " pdb=" ND2 ASN K 199 " pdb=" C2 NAG K 501 " pdb=" O5 NAG K 501 " both_signs ideal model delta sigma weight residual False -2.40 -1.93 -0.47 2.00e-01 2.50e+01 5.46e+00 ... (remaining 2168 not shown) Planarity restraints: 2534 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG B 502 " 0.348 2.00e-02 2.50e+03 3.01e-01 1.13e+03 pdb=" C7 NAG B 502 " -0.082 2.00e-02 2.50e+03 pdb=" C8 NAG B 502 " 0.095 2.00e-02 2.50e+03 pdb=" N2 NAG B 502 " -0.535 2.00e-02 2.50e+03 pdb=" O7 NAG B 502 " 0.174 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG K 501 " 0.329 2.00e-02 2.50e+03 2.81e-01 9.87e+02 pdb=" C7 NAG K 501 " -0.084 2.00e-02 2.50e+03 pdb=" C8 NAG K 501 " 0.176 2.00e-02 2.50e+03 pdb=" N2 NAG K 501 " -0.493 2.00e-02 2.50e+03 pdb=" O7 NAG K 501 " 0.071 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG C 2 " -0.320 2.00e-02 2.50e+03 2.70e-01 9.11e+02 pdb=" C7 NAG C 2 " 0.084 2.00e-02 2.50e+03 pdb=" C8 NAG C 2 " -0.191 2.00e-02 2.50e+03 pdb=" N2 NAG C 2 " 0.466 2.00e-02 2.50e+03 pdb=" O7 NAG C 2 " -0.038 2.00e-02 2.50e+03 ... (remaining 2531 not shown) Histogram of nonbonded interaction distances: 2.32 - 2.83: 4349 2.83 - 3.35: 11764 3.35 - 3.87: 23590 3.87 - 4.38: 25226 4.38 - 4.90: 43987 Nonbonded interactions: 108916 Sorted by model distance: nonbonded pdb=" OG SER G 71 " pdb=" OD2 ASP G 73 " model vdw 2.317 3.040 nonbonded pdb=" OG SER H 35 " pdb=" OD2 ASP H 95 " model vdw 2.319 3.040 nonbonded pdb=" OG SER K 89 " pdb=" OG1 THR K 115 " model vdw 2.322 3.040 nonbonded pdb=" OE1 GLU B 203 " pdb=" OG1 THR B 211 " model vdw 2.332 3.040 nonbonded pdb=" OD1 ASP L 50 " pdb=" OH TYR L 91 " model vdw 2.339 3.040 ... (remaining 108911 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 'F' and (resid 42 through 124 or resid 171 through 268 or resid 3001)) selection = (chain 'J' and (resid 42 through 124 or resid 171 through 268 or resid 3001)) } ncs_group { reference = (chain 'B' and (resid 14 through 342 or resid 502)) selection = (chain 'G' and (resid 14 through 342 or resid 502)) selection = (chain 'K' and (resid 14 through 342 or resid 501)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 19.270 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: 0.480 Check model and map are aligned: 0.090 Set scattering table: 0.130 Process input model: 37.730 Find NCS groups from input model: 0.560 Set up NCS constraints: 0.060 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.460 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 60.800 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5086 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 : 0.005 0.080 14622 Z= 0.261 Angle : 1.059 17.160 19878 Z= 0.574 Chirality : 0.071 1.184 2171 Planarity : 0.016 0.301 2525 Dihedral : 13.085 88.339 5464 Min Nonbonded Distance : 2.317 Molprobity Statistics. All-atom Clashscore : 6.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.28 % Favored : 94.72 % Rotamer: Outliers : 0.06 % Allowed : 0.71 % Favored : 99.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.03 (0.18), residues: 1780 helix: -2.04 (0.69), residues: 43 sheet: -0.78 (0.21), residues: 553 loop : -1.68 (0.16), residues: 1184 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP B 282 HIS 0.015 0.001 HIS B 172 PHE 0.037 0.003 PHE B 18 TYR 0.043 0.002 TYR A 85 ARG 0.030 0.001 ARG G 23 Details of bonding type rmsd link_NAG-ASN : bond 0.00526 ( 9) link_NAG-ASN : angle 4.73238 ( 27) link_BETA1-4 : bond 0.00660 ( 1) link_BETA1-4 : angle 1.50224 ( 3) hydrogen bonds : bond 0.28484 ( 336) hydrogen bonds : angle 10.36012 ( 861) SS BOND : bond 0.00430 ( 32) SS BOND : angle 1.43959 ( 64) covalent geometry : bond 0.00498 (14580) covalent geometry : angle 1.04376 (19784) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3560 Ramachandran restraints generated. 1780 Oldfield, 0 Emsley, 1780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3560 Ramachandran restraints generated. 1780 Oldfield, 0 Emsley, 1780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 460 residues out of total 1545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 459 time to evaluate : 1.675 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 70 MET cc_start: 0.7750 (mpp) cc_final: 0.7045 (mpp) REVERT: B 228 GLN cc_start: 0.7630 (mt0) cc_final: 0.7257 (mt0) REVERT: G 68 ARG cc_start: 0.5032 (mmt180) cc_final: 0.4641 (mmt180) REVERT: G 81 ASP cc_start: 0.5771 (m-30) cc_final: 0.5477 (m-30) REVERT: G 235 ASP cc_start: 0.7655 (m-30) cc_final: 0.7247 (m-30) REVERT: J 115 THR cc_start: 0.8168 (p) cc_final: 0.7884 (p) REVERT: K 56 TYR cc_start: 0.7335 (m-80) cc_final: 0.7060 (m-10) REVERT: K 220 MET cc_start: 0.0999 (ttt) cc_final: 0.0683 (tpt) REVERT: F 103 LEU cc_start: 0.7475 (tp) cc_final: 0.6908 (tt) REVERT: F 113 ASP cc_start: 0.5198 (p0) cc_final: 0.3976 (p0) REVERT: F 209 ASP cc_start: 0.6385 (p0) cc_final: 0.6138 (p0) REVERT: H 100 VAL cc_start: 0.3308 (m) cc_final: 0.2473 (m) outliers start: 1 outliers final: 1 residues processed: 459 average time/residue: 0.2888 time to fit residues: 186.2738 Evaluate side-chains 275 residues out of total 1545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 274 time to evaluate : 1.711 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 175 random chunks: chunk 147 optimal weight: 5.9990 chunk 132 optimal weight: 0.0270 chunk 73 optimal weight: 3.9990 chunk 45 optimal weight: 5.9990 chunk 89 optimal weight: 0.7980 chunk 70 optimal weight: 9.9990 chunk 137 optimal weight: 5.9990 chunk 53 optimal weight: 6.9990 chunk 83 optimal weight: 0.7980 chunk 102 optimal weight: 0.6980 chunk 158 optimal weight: 0.1980 overall best weight: 0.5038 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 160 HIS ** B 252 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 255 GLN ** A 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 246 ASN G 177 HIS G 242 ASN J 125 HIS ** J 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4308 r_free = 0.4308 target = 0.145751 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.4050 r_free = 0.4050 target = 0.125931 restraints weight = 60519.040| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.4086 r_free = 0.4086 target = 0.128540 restraints weight = 39446.902| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 21)----------------| | r_work = 0.4112 r_free = 0.4112 target = 0.130282 restraints weight = 28796.683| |-----------------------------------------------------------------------------| r_work (final): 0.4090 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6474 moved from start: 0.2487 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 14622 Z= 0.125 Angle : 0.642 8.971 19878 Z= 0.333 Chirality : 0.046 0.239 2171 Planarity : 0.005 0.054 2525 Dihedral : 5.881 50.917 2172 Min Nonbonded Distance : 2.479 Molprobity Statistics. All-atom Clashscore : 10.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.55 % Favored : 95.45 % Rotamer: Outliers : 0.00 % Allowed : 4.01 % Favored : 95.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.69 (0.18), residues: 1780 helix: -1.59 (0.72), residues: 45 sheet: -0.47 (0.21), residues: 578 loop : -1.50 (0.16), residues: 1157 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP F 243 HIS 0.007 0.001 HIS K 177 PHE 0.018 0.001 PHE A 95 TYR 0.013 0.001 TYR J 85 ARG 0.008 0.001 ARG A 50 Details of bonding type rmsd link_NAG-ASN : bond 0.00483 ( 9) link_NAG-ASN : angle 2.47171 ( 27) link_BETA1-4 : bond 0.00269 ( 1) link_BETA1-4 : angle 1.45371 ( 3) hydrogen bonds : bond 0.04645 ( 336) hydrogen bonds : angle 7.06933 ( 861) SS BOND : bond 0.00318 ( 32) SS BOND : angle 0.97218 ( 64) covalent geometry : bond 0.00273 (14580) covalent geometry : angle 0.63471 (19784) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3560 Ramachandran restraints generated. 1780 Oldfield, 0 Emsley, 1780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3560 Ramachandran restraints generated. 1780 Oldfield, 0 Emsley, 1780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 358 residues out of total 1545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 358 time to evaluate : 1.620 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 70 MET cc_start: 0.7244 (mpp) cc_final: 0.4513 (mtm) REVERT: B 81 ASP cc_start: 0.7652 (t0) cc_final: 0.7282 (t0) REVERT: B 107 GLN cc_start: 0.8183 (mm-40) cc_final: 0.7800 (mm-40) REVERT: B 230 ILE cc_start: 0.7689 (pt) cc_final: 0.7445 (mt) REVERT: A 97 ASP cc_start: 0.8258 (p0) cc_final: 0.7728 (p0) REVERT: A 115 THR cc_start: 0.9493 (p) cc_final: 0.9285 (p) REVERT: A 118 HIS cc_start: 0.9125 (p-80) cc_final: 0.8797 (p-80) REVERT: A 217 THR cc_start: 0.8629 (p) cc_final: 0.8367 (p) REVERT: A 219 ILE cc_start: 0.8984 (tp) cc_final: 0.8505 (tp) REVERT: A 220 ARG cc_start: 0.8088 (mpp80) cc_final: 0.7539 (ptt180) REVERT: G 38 TRP cc_start: 0.8810 (m-90) cc_final: 0.8453 (m-90) REVERT: G 64 VAL cc_start: 0.8712 (p) cc_final: 0.8340 (p) REVERT: G 81 ASP cc_start: 0.7609 (m-30) cc_final: 0.7189 (m-30) REVERT: G 95 ARG cc_start: 0.8356 (tmm-80) cc_final: 0.8044 (tmm-80) REVERT: G 144 LEU cc_start: 0.9140 (mt) cc_final: 0.8507 (mt) REVERT: G 235 ASP cc_start: 0.7777 (m-30) cc_final: 0.7564 (m-30) REVERT: G 262 PHE cc_start: 0.7735 (m-80) cc_final: 0.7467 (m-10) REVERT: J 50 ARG cc_start: 0.8540 (ttm-80) cc_final: 0.8240 (ttm-80) REVERT: J 99 GLU cc_start: 0.8094 (mm-30) cc_final: 0.7861 (pt0) REVERT: J 195 MET cc_start: 0.3429 (mmp) cc_final: 0.2866 (mmm) REVERT: J 233 TYR cc_start: 0.8517 (p90) cc_final: 0.8061 (p90) REVERT: K 38 TRP cc_start: 0.8597 (m-90) cc_final: 0.7974 (m-90) REVERT: K 220 MET cc_start: 0.3936 (ttt) cc_final: 0.3348 (tpt) REVERT: K 241 PHE cc_start: 0.8385 (t80) cc_final: 0.8089 (t80) REVERT: K 262 PHE cc_start: 0.7417 (m-80) cc_final: 0.6255 (m-10) REVERT: K 289 HIS cc_start: 0.8485 (m-70) cc_final: 0.8189 (m-70) REVERT: K 336 HIS cc_start: 0.6244 (m90) cc_final: 0.5792 (m-70) REVERT: F 51 PHE cc_start: 0.8078 (p90) cc_final: 0.7364 (p90) REVERT: F 103 LEU cc_start: 0.8243 (tp) cc_final: 0.7889 (tt) REVERT: F 117 ASP cc_start: 0.8113 (p0) cc_final: 0.7901 (t0) REVERT: F 233 TYR cc_start: 0.8451 (p90) cc_final: 0.7530 (p90) REVERT: F 242 MET cc_start: 0.9473 (tpp) cc_final: 0.9226 (tpp) REVERT: H 36 TRP cc_start: 0.6462 (m100) cc_final: 0.6097 (m-10) REVERT: H 66 ARG cc_start: -0.1299 (mmt180) cc_final: -0.3941 (ptt180) REVERT: H 96 ASP cc_start: 0.8310 (p0) cc_final: 0.7973 (p0) REVERT: L 3 GLN cc_start: 0.3734 (tt0) cc_final: 0.3370 (tt0) REVERT: L 5 THR cc_start: 0.8013 (p) cc_final: 0.7754 (p) REVERT: L 42 LYS cc_start: 0.5526 (mmmt) cc_final: 0.4804 (mmtt) REVERT: L 45 LYS cc_start: 0.8571 (tptp) cc_final: 0.8178 (tppt) REVERT: L 69 THR cc_start: 0.7719 (m) cc_final: 0.7389 (t) outliers start: 0 outliers final: 0 residues processed: 358 average time/residue: 0.2757 time to fit residues: 140.5907 Evaluate side-chains 256 residues out of total 1545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 256 time to evaluate : 1.704 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 175 random chunks: chunk 113 optimal weight: 0.9990 chunk 150 optimal weight: 0.0050 chunk 81 optimal weight: 0.9990 chunk 58 optimal weight: 1.9990 chunk 117 optimal weight: 1.9990 chunk 151 optimal weight: 2.9990 chunk 45 optimal weight: 3.9990 chunk 37 optimal weight: 10.0000 chunk 140 optimal weight: 5.9990 chunk 85 optimal weight: 0.9980 chunk 174 optimal weight: 0.0040 overall best weight: 0.6010 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 160 HIS B 252 HIS B 255 GLN ** A 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 230 HIS ** J 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 259 HIS F 102 GLN F 175 HIS ** F 235 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4284 r_free = 0.4284 target = 0.144499 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.4038 r_free = 0.4038 target = 0.124713 restraints weight = 60657.584| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.4085 r_free = 0.4085 target = 0.127838 restraints weight = 42233.128| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.4111 r_free = 0.4111 target = 0.130005 restraints weight = 27477.690| |-----------------------------------------------------------------------------| r_work (final): 0.4091 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6502 moved from start: 0.3221 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 14622 Z= 0.120 Angle : 0.593 7.723 19878 Z= 0.309 Chirality : 0.045 0.207 2171 Planarity : 0.005 0.050 2525 Dihedral : 5.364 51.072 2172 Min Nonbonded Distance : 2.500 Molprobity Statistics. All-atom Clashscore : 12.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.83 % Favored : 95.17 % Rotamer: Outliers : 0.00 % Allowed : 4.40 % Favored : 95.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.43 (0.18), residues: 1780 helix: -1.19 (0.74), residues: 45 sheet: -0.32 (0.21), residues: 580 loop : -1.32 (0.17), residues: 1155 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP F 243 HIS 0.007 0.001 HIS B 156 PHE 0.012 0.001 PHE G 145 TYR 0.016 0.001 TYR L 36 ARG 0.033 0.001 ARG J 249 Details of bonding type rmsd link_NAG-ASN : bond 0.00299 ( 9) link_NAG-ASN : angle 1.57471 ( 27) link_BETA1-4 : bond 0.00442 ( 1) link_BETA1-4 : angle 0.89582 ( 3) hydrogen bonds : bond 0.03651 ( 336) hydrogen bonds : angle 6.28573 ( 861) SS BOND : bond 0.00555 ( 32) SS BOND : angle 0.92669 ( 64) covalent geometry : bond 0.00266 (14580) covalent geometry : angle 0.58946 (19784) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3560 Ramachandran restraints generated. 1780 Oldfield, 0 Emsley, 1780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3560 Ramachandran restraints generated. 1780 Oldfield, 0 Emsley, 1780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 339 residues out of total 1545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 339 time to evaluate : 1.525 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 36 ASN cc_start: 0.8164 (t0) cc_final: 0.7576 (t0) REVERT: B 81 ASP cc_start: 0.7703 (t0) cc_final: 0.7315 (t0) REVERT: B 105 LEU cc_start: 0.7463 (tt) cc_final: 0.7221 (tp) REVERT: B 107 GLN cc_start: 0.8066 (mm-40) cc_final: 0.7859 (mm-40) REVERT: B 228 GLN cc_start: 0.6471 (mt0) cc_final: 0.6256 (mt0) REVERT: B 333 TRP cc_start: 0.8094 (t-100) cc_final: 0.7679 (t-100) REVERT: B 335 ASN cc_start: 0.7296 (m-40) cc_final: 0.6972 (m-40) REVERT: A 97 ASP cc_start: 0.8348 (p0) cc_final: 0.7733 (p0) REVERT: A 99 GLU cc_start: 0.7052 (tp30) cc_final: 0.6546 (mm-30) REVERT: A 115 THR cc_start: 0.9623 (p) cc_final: 0.9374 (p) REVERT: A 116 ILE cc_start: 0.9182 (mm) cc_final: 0.8982 (mm) REVERT: A 118 HIS cc_start: 0.9350 (p-80) cc_final: 0.8934 (p-80) REVERT: A 202 ASP cc_start: 0.8024 (p0) cc_final: 0.7389 (t70) REVERT: A 219 ILE cc_start: 0.9033 (tp) cc_final: 0.8670 (tp) REVERT: A 220 ARG cc_start: 0.7988 (mpp80) cc_final: 0.7604 (ptt-90) REVERT: A 241 GLU cc_start: 0.8603 (tp30) cc_final: 0.8144 (tp30) REVERT: G 38 TRP cc_start: 0.8949 (m-90) cc_final: 0.8455 (m-90) REVERT: G 49 GLN cc_start: 0.6791 (tm-30) cc_final: 0.6428 (tm-30) REVERT: G 95 ARG cc_start: 0.8338 (tmm-80) cc_final: 0.7963 (tmm-80) REVERT: G 235 ASP cc_start: 0.7702 (m-30) cc_final: 0.7474 (m-30) REVERT: J 99 GLU cc_start: 0.8302 (mm-30) cc_final: 0.7970 (pt0) REVERT: J 233 TYR cc_start: 0.8652 (p90) cc_final: 0.8322 (p90) REVERT: K 23 ARG cc_start: 0.8504 (ptt90) cc_final: 0.7796 (tmm-80) REVERT: K 235 ASP cc_start: 0.7931 (t0) cc_final: 0.7557 (t0) REVERT: K 336 HIS cc_start: 0.6021 (m90) cc_final: 0.5749 (m-70) REVERT: F 51 PHE cc_start: 0.7970 (p90) cc_final: 0.7020 (p90) REVERT: F 103 LEU cc_start: 0.8150 (tp) cc_final: 0.7716 (tt) REVERT: F 233 TYR cc_start: 0.8468 (p90) cc_final: 0.7358 (p90) REVERT: F 234 THR cc_start: 0.7735 (p) cc_final: 0.6751 (p) REVERT: F 235 GLN cc_start: 0.6986 (mm110) cc_final: 0.5809 (tp40) REVERT: F 242 MET cc_start: 0.9427 (tpp) cc_final: 0.9207 (tpp) REVERT: H 36 TRP cc_start: 0.6541 (m100) cc_final: 0.6154 (m-10) REVERT: H 66 ARG cc_start: -0.1725 (mmt180) cc_final: -0.2828 (mmm160) REVERT: L 24 ARG cc_start: 0.3189 (ptt180) cc_final: 0.2927 (ptt-90) REVERT: L 45 LYS cc_start: 0.8443 (tptp) cc_final: 0.8233 (tppt) REVERT: L 69 THR cc_start: 0.8074 (m) cc_final: 0.7868 (t) outliers start: 0 outliers final: 0 residues processed: 339 average time/residue: 0.2799 time to fit residues: 134.2654 Evaluate side-chains 252 residues out of total 1545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 252 time to evaluate : 1.622 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 175 random chunks: chunk 146 optimal weight: 1.9990 chunk 80 optimal weight: 3.9990 chunk 62 optimal weight: 4.9990 chunk 147 optimal weight: 4.9990 chunk 14 optimal weight: 5.9990 chunk 137 optimal weight: 6.9990 chunk 116 optimal weight: 10.0000 chunk 34 optimal weight: 5.9990 chunk 97 optimal weight: 0.0020 chunk 126 optimal weight: 10.0000 chunk 149 optimal weight: 0.9990 overall best weight: 2.3996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 107 GLN B 156 HIS ** B 160 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 255 GLN ** A 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 230 HIS A 235 GLN G 255 GLN ** K 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 125 ASN ** L 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4127 r_free = 0.4127 target = 0.131871 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3935 r_free = 0.3935 target = 0.112241 restraints weight = 56135.872| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3901 r_free = 0.3901 target = 0.112744 restraints weight = 37274.863| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3917 r_free = 0.3917 target = 0.113343 restraints weight = 30477.249| |-----------------------------------------------------------------------------| r_work (final): 0.3888 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6829 moved from start: 0.4556 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.083 14622 Z= 0.274 Angle : 0.786 11.524 19878 Z= 0.405 Chirality : 0.047 0.197 2171 Planarity : 0.007 0.132 2525 Dihedral : 6.206 54.610 2172 Min Nonbonded Distance : 2.403 Molprobity Statistics. All-atom Clashscore : 21.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.96 % Favored : 94.04 % Rotamer: Outliers : 0.06 % Allowed : 6.02 % Favored : 93.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.69 (0.18), residues: 1780 helix: -1.23 (0.68), residues: 45 sheet: -0.60 (0.20), residues: 582 loop : -1.45 (0.17), residues: 1153 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.003 TRP F 243 HIS 0.010 0.002 HIS J 175 PHE 0.033 0.003 PHE J 170 TYR 0.023 0.002 TYR J 187 ARG 0.030 0.001 ARG K 68 Details of bonding type rmsd link_NAG-ASN : bond 0.00446 ( 9) link_NAG-ASN : angle 2.40455 ( 27) link_BETA1-4 : bond 0.00223 ( 1) link_BETA1-4 : angle 1.13185 ( 3) hydrogen bonds : bond 0.04109 ( 336) hydrogen bonds : angle 6.94632 ( 861) SS BOND : bond 0.00385 ( 32) SS BOND : angle 1.20910 ( 64) covalent geometry : bond 0.00581 (14580) covalent geometry : angle 0.77962 (19784) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3560 Ramachandran restraints generated. 1780 Oldfield, 0 Emsley, 1780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3560 Ramachandran restraints generated. 1780 Oldfield, 0 Emsley, 1780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 320 residues out of total 1545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 319 time to evaluate : 1.545 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 16 LEU cc_start: 0.8122 (pt) cc_final: 0.7706 (tt) REVERT: B 70 MET cc_start: 0.7468 (mpp) cc_final: 0.6073 (mpp) REVERT: B 81 ASP cc_start: 0.8082 (t0) cc_final: 0.7793 (t0) REVERT: B 102 TYR cc_start: 0.8316 (m-10) cc_final: 0.8063 (m-10) REVERT: B 105 LEU cc_start: 0.7899 (tt) cc_final: 0.7313 (tp) REVERT: B 107 GLN cc_start: 0.8551 (tp40) cc_final: 0.7914 (mm-40) REVERT: B 179 TYR cc_start: 0.6995 (m-80) cc_final: 0.6491 (m-80) REVERT: B 333 TRP cc_start: 0.8270 (t-100) cc_final: 0.7869 (t-100) REVERT: A 66 LEU cc_start: 0.7423 (mm) cc_final: 0.6631 (mt) REVERT: A 97 ASP cc_start: 0.8292 (p0) cc_final: 0.7676 (p0) REVERT: A 109 GLU cc_start: 0.7979 (tm-30) cc_final: 0.7773 (tm-30) REVERT: A 124 VAL cc_start: 0.7236 (OUTLIER) cc_final: 0.6968 (t) REVERT: A 187 TYR cc_start: 0.7841 (t80) cc_final: 0.7385 (t80) REVERT: A 202 ASP cc_start: 0.8049 (p0) cc_final: 0.7709 (t70) REVERT: A 219 ILE cc_start: 0.8680 (tp) cc_final: 0.8182 (tp) REVERT: A 235 GLN cc_start: 0.8597 (tt0) cc_final: 0.7890 (tt0) REVERT: A 241 GLU cc_start: 0.8823 (tp30) cc_final: 0.8547 (tp30) REVERT: A 264 GLU cc_start: 0.8716 (mp0) cc_final: 0.8491 (mp0) REVERT: G 36 ASN cc_start: 0.8866 (t0) cc_final: 0.8422 (t0) REVERT: G 79 LYS cc_start: 0.7923 (mppt) cc_final: 0.7703 (pttm) REVERT: J 62 CYS cc_start: 0.6934 (m) cc_final: 0.6726 (m) REVERT: J 219 ILE cc_start: 0.9118 (tp) cc_final: 0.8758 (mm) REVERT: J 233 TYR cc_start: 0.8692 (p90) cc_final: 0.8492 (p90) REVERT: J 241 GLU cc_start: 0.8939 (mm-30) cc_final: 0.8535 (mp0) REVERT: K 289 HIS cc_start: 0.9058 (m-70) cc_final: 0.8718 (m90) REVERT: K 297 LEU cc_start: 0.9044 (tp) cc_final: 0.8477 (tp) REVERT: K 336 HIS cc_start: 0.6309 (m90) cc_final: 0.5711 (m-70) REVERT: F 51 PHE cc_start: 0.8478 (p90) cc_final: 0.7595 (p90) REVERT: F 233 TYR cc_start: 0.8718 (p90) cc_final: 0.7266 (p90) REVERT: F 242 MET cc_start: 0.9406 (tpp) cc_final: 0.9171 (tpp) REVERT: L 36 TYR cc_start: 0.6144 (m-80) cc_final: 0.5773 (m-80) REVERT: L 69 THR cc_start: 0.7762 (m) cc_final: 0.7468 (t) REVERT: L 73 LEU cc_start: 0.9329 (tp) cc_final: 0.9092 (tp) outliers start: 1 outliers final: 0 residues processed: 320 average time/residue: 0.2666 time to fit residues: 122.1448 Evaluate side-chains 227 residues out of total 1545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 226 time to evaluate : 1.498 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 175 random chunks: chunk 106 optimal weight: 3.9990 chunk 166 optimal weight: 9.9990 chunk 171 optimal weight: 10.0000 chunk 155 optimal weight: 9.9990 chunk 52 optimal weight: 2.9990 chunk 135 optimal weight: 0.9990 chunk 64 optimal weight: 4.9990 chunk 29 optimal weight: 0.8980 chunk 110 optimal weight: 2.9990 chunk 37 optimal weight: 2.9990 chunk 43 optimal weight: 10.0000 overall best weight: 2.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 156 HIS B 255 GLN ** B 289 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 59 GLN ** A 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 100 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4117 r_free = 0.4117 target = 0.132887 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3944 r_free = 0.3944 target = 0.114120 restraints weight = 54406.653| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3904 r_free = 0.3904 target = 0.114977 restraints weight = 39994.069| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3928 r_free = 0.3928 target = 0.116050 restraints weight = 29240.652| |-----------------------------------------------------------------------------| r_work (final): 0.3904 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6803 moved from start: 0.5253 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.082 14622 Z= 0.234 Angle : 0.747 10.781 19878 Z= 0.383 Chirality : 0.047 0.236 2171 Planarity : 0.006 0.068 2525 Dihedral : 6.199 52.927 2172 Min Nonbonded Distance : 2.323 Molprobity Statistics. All-atom Clashscore : 19.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.96 % Favored : 94.04 % Rotamer: Outliers : 0.06 % Allowed : 4.08 % Favored : 95.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.88 (0.18), residues: 1780 helix: -1.38 (0.67), residues: 45 sheet: -0.86 (0.20), residues: 638 loop : -1.50 (0.17), residues: 1097 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP F 243 HIS 0.007 0.002 HIS G 275 PHE 0.024 0.002 PHE J 170 TYR 0.025 0.002 TYR G 168 ARG 0.007 0.001 ARG K 68 Details of bonding type rmsd link_NAG-ASN : bond 0.00380 ( 9) link_NAG-ASN : angle 2.59221 ( 27) link_BETA1-4 : bond 0.00738 ( 1) link_BETA1-4 : angle 1.26370 ( 3) hydrogen bonds : bond 0.03898 ( 336) hydrogen bonds : angle 6.85463 ( 861) SS BOND : bond 0.00522 ( 32) SS BOND : angle 1.21637 ( 64) covalent geometry : bond 0.00501 (14580) covalent geometry : angle 0.73947 (19784) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3560 Ramachandran restraints generated. 1780 Oldfield, 0 Emsley, 1780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3560 Ramachandran restraints generated. 1780 Oldfield, 0 Emsley, 1780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 312 residues out of total 1545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 311 time to evaluate : 1.589 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 70 MET cc_start: 0.7647 (mpp) cc_final: 0.7144 (mpp) REVERT: B 81 ASP cc_start: 0.8061 (t0) cc_final: 0.7852 (t0) REVERT: B 107 GLN cc_start: 0.8243 (tp40) cc_final: 0.7768 (mm-40) REVERT: B 143 TYR cc_start: 0.8288 (p90) cc_final: 0.7909 (p90) REVERT: B 179 TYR cc_start: 0.6947 (m-80) cc_final: 0.6558 (m-80) REVERT: B 333 TRP cc_start: 0.8109 (t-100) cc_final: 0.7868 (t-100) REVERT: A 66 LEU cc_start: 0.7678 (mm) cc_final: 0.6867 (mt) REVERT: A 97 ASP cc_start: 0.8382 (p0) cc_final: 0.7812 (p0) REVERT: A 99 GLU cc_start: 0.7478 (tp30) cc_final: 0.7211 (tp30) REVERT: A 187 TYR cc_start: 0.7940 (t80) cc_final: 0.7569 (t80) REVERT: A 202 ASP cc_start: 0.8130 (p0) cc_final: 0.7611 (t70) REVERT: A 241 GLU cc_start: 0.8726 (tp30) cc_final: 0.8403 (tp30) REVERT: G 36 ASN cc_start: 0.8949 (t0) cc_final: 0.8549 (t0) REVERT: G 49 GLN cc_start: 0.6712 (tm-30) cc_final: 0.6441 (tm-30) REVERT: G 54 PHE cc_start: 0.8190 (m-80) cc_final: 0.7954 (m-80) REVERT: G 76 HIS cc_start: 0.7676 (p-80) cc_final: 0.7417 (p90) REVERT: G 77 ASP cc_start: 0.8077 (m-30) cc_final: 0.7367 (p0) REVERT: G 79 LYS cc_start: 0.7871 (mppt) cc_final: 0.7604 (pttm) REVERT: G 95 ARG cc_start: 0.8823 (tmm-80) cc_final: 0.8265 (tmm-80) REVERT: J 241 GLU cc_start: 0.8827 (mm-30) cc_final: 0.8548 (mp0) REVERT: K 220 MET cc_start: 0.4621 (ttt) cc_final: 0.3317 (tpt) REVERT: K 289 HIS cc_start: 0.8990 (m-70) cc_final: 0.8589 (m90) REVERT: K 336 HIS cc_start: 0.6609 (m90) cc_final: 0.6006 (m-70) REVERT: F 51 PHE cc_start: 0.8475 (p90) cc_final: 0.7633 (p90) REVERT: F 233 TYR cc_start: 0.8759 (p90) cc_final: 0.7468 (p90) REVERT: F 241 GLU cc_start: 0.8966 (mm-30) cc_final: 0.8662 (tp30) REVERT: F 242 MET cc_start: 0.9303 (tpp) cc_final: 0.9075 (tpp) REVERT: H 46 GLU cc_start: 0.4666 (mp0) cc_final: 0.4101 (mp0) REVERT: H 100 PHE cc_start: 0.8114 (m-10) cc_final: 0.7846 (m-10) REVERT: L 24 ARG cc_start: 0.4050 (ptt180) cc_final: 0.3559 (ptt-90) REVERT: L 36 TYR cc_start: 0.6335 (m-80) cc_final: 0.5982 (m-80) REVERT: L 69 THR cc_start: 0.7954 (m) cc_final: 0.7546 (t) outliers start: 1 outliers final: 0 residues processed: 312 average time/residue: 0.2618 time to fit residues: 117.6698 Evaluate side-chains 222 residues out of total 1545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 222 time to evaluate : 1.474 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 175 random chunks: chunk 119 optimal weight: 0.7980 chunk 33 optimal weight: 4.9990 chunk 137 optimal weight: 2.9990 chunk 14 optimal weight: 0.0170 chunk 92 optimal weight: 2.9990 chunk 106 optimal weight: 0.9990 chunk 79 optimal weight: 3.9990 chunk 56 optimal weight: 9.9990 chunk 0 optimal weight: 9.9990 chunk 74 optimal weight: 0.0870 chunk 135 optimal weight: 1.9990 overall best weight: 0.7800 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 255 GLN ** A 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 53 GLN G 125 ASN J 102 GLN ** J 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 99 HIS K 125 ASN ** K 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 100 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4156 r_free = 0.4156 target = 0.136439 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3930 r_free = 0.3930 target = 0.116247 restraints weight = 59766.424| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3918 r_free = 0.3918 target = 0.117945 restraints weight = 42922.722| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3946 r_free = 0.3946 target = 0.119253 restraints weight = 33228.773| |-----------------------------------------------------------------------------| r_work (final): 0.3927 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6776 moved from start: 0.5237 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 14622 Z= 0.128 Angle : 0.639 7.487 19878 Z= 0.326 Chirality : 0.046 0.270 2171 Planarity : 0.005 0.062 2525 Dihedral : 5.702 52.848 2172 Min Nonbonded Distance : 2.499 Molprobity Statistics. All-atom Clashscore : 15.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.17 % Favored : 94.83 % Rotamer: Outliers : 0.00 % Allowed : 2.91 % Favored : 97.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.69 (0.19), residues: 1780 helix: -1.07 (0.71), residues: 45 sheet: -0.73 (0.20), residues: 635 loop : -1.38 (0.18), residues: 1100 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP F 243 HIS 0.008 0.001 HIS J 230 PHE 0.017 0.002 PHE A 95 TYR 0.016 0.001 TYR A 46 ARG 0.008 0.001 ARG G 263 Details of bonding type rmsd link_NAG-ASN : bond 0.00298 ( 9) link_NAG-ASN : angle 1.85588 ( 27) link_BETA1-4 : bond 0.00509 ( 1) link_BETA1-4 : angle 0.96151 ( 3) hydrogen bonds : bond 0.03238 ( 336) hydrogen bonds : angle 6.38781 ( 861) SS BOND : bond 0.00244 ( 32) SS BOND : angle 1.15385 ( 64) covalent geometry : bond 0.00287 (14580) covalent geometry : angle 0.63289 (19784) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3560 Ramachandran restraints generated. 1780 Oldfield, 0 Emsley, 1780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3560 Ramachandran restraints generated. 1780 Oldfield, 0 Emsley, 1780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 316 residues out of total 1545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 316 time to evaluate : 1.478 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 70 MET cc_start: 0.7809 (mpp) cc_final: 0.7014 (mpp) REVERT: B 81 ASP cc_start: 0.7957 (t0) cc_final: 0.7635 (t0) REVERT: B 107 GLN cc_start: 0.8248 (tp40) cc_final: 0.7644 (mm-40) REVERT: B 143 TYR cc_start: 0.8226 (p90) cc_final: 0.7511 (p90) REVERT: B 179 TYR cc_start: 0.6931 (m-80) cc_final: 0.6508 (m-80) REVERT: B 237 THR cc_start: 0.8521 (t) cc_final: 0.8235 (p) REVERT: B 264 LEU cc_start: 0.8857 (tp) cc_final: 0.8504 (tp) REVERT: A 66 LEU cc_start: 0.7438 (mm) cc_final: 0.6642 (mt) REVERT: A 97 ASP cc_start: 0.8406 (p0) cc_final: 0.7796 (p0) REVERT: A 99 GLU cc_start: 0.7509 (mm-30) cc_final: 0.6756 (tp30) REVERT: A 187 TYR cc_start: 0.8100 (t80) cc_final: 0.7719 (t80) REVERT: A 202 ASP cc_start: 0.8084 (p0) cc_final: 0.7731 (t70) REVERT: A 220 ARG cc_start: 0.7594 (mpp80) cc_final: 0.6828 (mpp80) REVERT: A 222 LEU cc_start: 0.9371 (mt) cc_final: 0.9144 (mt) REVERT: A 241 GLU cc_start: 0.8521 (tp30) cc_final: 0.8174 (tp30) REVERT: A 264 GLU cc_start: 0.8534 (mp0) cc_final: 0.8277 (mp0) REVERT: G 36 ASN cc_start: 0.9221 (t0) cc_final: 0.8866 (t0) REVERT: G 49 GLN cc_start: 0.6703 (tm-30) cc_final: 0.6289 (tm-30) REVERT: G 76 HIS cc_start: 0.7536 (p-80) cc_final: 0.7128 (p-80) REVERT: G 77 ASP cc_start: 0.7852 (m-30) cc_final: 0.7295 (p0) REVERT: G 79 LYS cc_start: 0.7648 (mppt) cc_final: 0.7372 (pttm) REVERT: G 171 MET cc_start: 0.7928 (mpp) cc_final: 0.7723 (mpp) REVERT: J 59 GLN cc_start: 0.8385 (tm-30) cc_final: 0.7771 (tm-30) REVERT: J 62 CYS cc_start: 0.7160 (m) cc_final: 0.6863 (m) REVERT: J 233 TYR cc_start: 0.8283 (p90) cc_final: 0.7910 (p90) REVERT: J 241 GLU cc_start: 0.8838 (mm-30) cc_final: 0.8477 (mp0) REVERT: K 220 MET cc_start: 0.4302 (ttt) cc_final: 0.2819 (tpt) REVERT: K 240 VAL cc_start: 0.8975 (t) cc_final: 0.8749 (p) REVERT: K 289 HIS cc_start: 0.9004 (m-70) cc_final: 0.8663 (m90) REVERT: K 297 LEU cc_start: 0.9039 (tp) cc_final: 0.8276 (tp) REVERT: F 51 PHE cc_start: 0.8305 (p90) cc_final: 0.7484 (p90) REVERT: F 233 TYR cc_start: 0.8671 (p90) cc_final: 0.7318 (p90) REVERT: F 242 MET cc_start: 0.9149 (tpp) cc_final: 0.8932 (tpp) REVERT: H 46 GLU cc_start: 0.5015 (mp0) cc_final: 0.4434 (mp0) REVERT: H 100 PHE cc_start: 0.7003 (m-10) cc_final: 0.6717 (m-10) REVERT: L 5 THR cc_start: 0.8303 (p) cc_final: 0.7764 (p) REVERT: L 36 TYR cc_start: 0.6284 (m-80) cc_final: 0.6075 (m-80) REVERT: L 61 ARG cc_start: 0.8743 (ptp-170) cc_final: 0.8106 (ptm160) REVERT: L 69 THR cc_start: 0.7978 (m) cc_final: 0.7579 (t) outliers start: 0 outliers final: 0 residues processed: 316 average time/residue: 0.2716 time to fit residues: 122.4238 Evaluate side-chains 239 residues out of total 1545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 239 time to evaluate : 1.567 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 175 random chunks: chunk 62 optimal weight: 6.9990 chunk 45 optimal weight: 0.0270 chunk 15 optimal weight: 3.9990 chunk 138 optimal weight: 0.8980 chunk 133 optimal weight: 5.9990 chunk 144 optimal weight: 5.9990 chunk 124 optimal weight: 0.0050 chunk 76 optimal weight: 2.9990 chunk 28 optimal weight: 0.2980 chunk 50 optimal weight: 4.9990 chunk 38 optimal weight: 1.9990 overall best weight: 0.6454 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 160 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 255 GLN ** A 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 125 ASN ** J 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4168 r_free = 0.4168 target = 0.137250 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3931 r_free = 0.3931 target = 0.116939 restraints weight = 60009.815| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3925 r_free = 0.3925 target = 0.118644 restraints weight = 42037.371| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 21)----------------| | r_work = 0.3952 r_free = 0.3952 target = 0.119971 restraints weight = 32437.095| |-----------------------------------------------------------------------------| r_work (final): 0.3929 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6774 moved from start: 0.5339 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 14622 Z= 0.119 Angle : 0.624 8.334 19878 Z= 0.316 Chirality : 0.046 0.212 2171 Planarity : 0.005 0.062 2525 Dihedral : 5.448 52.658 2172 Min Nonbonded Distance : 2.505 Molprobity Statistics. All-atom Clashscore : 14.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.11 % Favored : 94.89 % Rotamer: Outliers : 0.00 % Allowed : 1.81 % Favored : 98.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.57 (0.19), residues: 1780 helix: -1.08 (0.67), residues: 45 sheet: -0.61 (0.20), residues: 624 loop : -1.33 (0.18), residues: 1111 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP H 103 HIS 0.006 0.001 HIS J 230 PHE 0.023 0.001 PHE G 241 TYR 0.017 0.001 TYR A 46 ARG 0.012 0.001 ARG J 249 Details of bonding type rmsd link_NAG-ASN : bond 0.00308 ( 9) link_NAG-ASN : angle 1.50281 ( 27) link_BETA1-4 : bond 0.00427 ( 1) link_BETA1-4 : angle 0.99475 ( 3) hydrogen bonds : bond 0.03109 ( 336) hydrogen bonds : angle 6.15671 ( 861) SS BOND : bond 0.00274 ( 32) SS BOND : angle 1.06927 ( 64) covalent geometry : bond 0.00274 (14580) covalent geometry : angle 0.62011 (19784) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3560 Ramachandran restraints generated. 1780 Oldfield, 0 Emsley, 1780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3560 Ramachandran restraints generated. 1780 Oldfield, 0 Emsley, 1780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 311 residues out of total 1545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 311 time to evaluate : 1.583 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 70 MET cc_start: 0.7438 (mpp) cc_final: 0.6572 (mpp) REVERT: B 81 ASP cc_start: 0.7855 (t0) cc_final: 0.7442 (t0) REVERT: B 102 TYR cc_start: 0.7600 (m-10) cc_final: 0.7312 (m-10) REVERT: B 143 TYR cc_start: 0.8113 (p90) cc_final: 0.7323 (p90) REVERT: B 179 TYR cc_start: 0.6989 (m-80) cc_final: 0.6353 (m-80) REVERT: B 232 TYR cc_start: 0.7914 (p90) cc_final: 0.7400 (p90) REVERT: B 237 THR cc_start: 0.8526 (t) cc_final: 0.8276 (p) REVERT: A 66 LEU cc_start: 0.7167 (mm) cc_final: 0.6242 (mt) REVERT: A 87 PHE cc_start: 0.8401 (m-10) cc_final: 0.8148 (m-10) REVERT: A 97 ASP cc_start: 0.8411 (p0) cc_final: 0.7799 (p0) REVERT: A 187 TYR cc_start: 0.8120 (t80) cc_final: 0.7721 (t80) REVERT: A 220 ARG cc_start: 0.7708 (mpp80) cc_final: 0.6985 (mpp80) REVERT: A 241 GLU cc_start: 0.8521 (tp30) cc_final: 0.8173 (tp30) REVERT: A 264 GLU cc_start: 0.8602 (mp0) cc_final: 0.8255 (mp0) REVERT: G 36 ASN cc_start: 0.9154 (t0) cc_final: 0.8757 (t0) REVERT: G 49 GLN cc_start: 0.6816 (tm-30) cc_final: 0.6426 (tm-30) REVERT: G 76 HIS cc_start: 0.7421 (p-80) cc_final: 0.6996 (p-80) REVERT: G 77 ASP cc_start: 0.7737 (m-30) cc_final: 0.7292 (p0) REVERT: G 79 LYS cc_start: 0.7573 (mppt) cc_final: 0.7311 (pttm) REVERT: G 124 GLU cc_start: 0.7691 (pm20) cc_final: 0.6374 (mm-30) REVERT: J 59 GLN cc_start: 0.8334 (tm-30) cc_final: 0.7904 (tm-30) REVERT: J 62 CYS cc_start: 0.6968 (m) cc_final: 0.6690 (m) REVERT: J 233 TYR cc_start: 0.8267 (p90) cc_final: 0.7858 (p90) REVERT: J 241 GLU cc_start: 0.8827 (mm-30) cc_final: 0.7654 (mm-30) REVERT: K 180 LYS cc_start: 0.8647 (ptpp) cc_final: 0.8335 (ptpp) REVERT: K 220 MET cc_start: 0.4477 (ttt) cc_final: 0.2971 (tpt) REVERT: K 240 VAL cc_start: 0.9006 (t) cc_final: 0.8756 (p) REVERT: K 264 LEU cc_start: 0.8739 (mt) cc_final: 0.8482 (mt) REVERT: K 289 HIS cc_start: 0.8940 (m-70) cc_final: 0.8630 (m90) REVERT: K 297 LEU cc_start: 0.9049 (tp) cc_final: 0.8284 (tp) REVERT: F 51 PHE cc_start: 0.8330 (p90) cc_final: 0.7487 (p90) REVERT: F 233 TYR cc_start: 0.8808 (p90) cc_final: 0.7492 (p90) REVERT: F 242 MET cc_start: 0.9219 (tpp) cc_final: 0.8977 (tpp) REVERT: F 264 GLU cc_start: 0.9170 (pp20) cc_final: 0.8953 (pp20) REVERT: H 46 GLU cc_start: 0.5009 (mp0) cc_final: 0.4411 (mp0) REVERT: H 100 PHE cc_start: 0.6822 (m-10) cc_final: 0.6443 (m-10) REVERT: L 61 ARG cc_start: 0.8730 (ptp-170) cc_final: 0.8117 (ptm160) REVERT: L 69 THR cc_start: 0.7999 (m) cc_final: 0.7565 (t) outliers start: 0 outliers final: 0 residues processed: 311 average time/residue: 0.2659 time to fit residues: 118.4643 Evaluate side-chains 239 residues out of total 1545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 239 time to evaluate : 1.491 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 175 random chunks: chunk 161 optimal weight: 0.9990 chunk 88 optimal weight: 9.9990 chunk 169 optimal weight: 7.9990 chunk 68 optimal weight: 0.6980 chunk 38 optimal weight: 8.9990 chunk 41 optimal weight: 0.9980 chunk 25 optimal weight: 0.9990 chunk 92 optimal weight: 3.9990 chunk 59 optimal weight: 4.9990 chunk 147 optimal weight: 8.9990 chunk 27 optimal weight: 2.9990 overall best weight: 1.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 107 GLN ** B 160 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 255 GLN ** A 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 125 ASN G 275 HIS ** J 100 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 204 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 58 GLN K 125 ASN ** K 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 101 HIS L 6 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4136 r_free = 0.4136 target = 0.134805 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3888 r_free = 0.3888 target = 0.113976 restraints weight = 60306.981| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3877 r_free = 0.3877 target = 0.115398 restraints weight = 43009.354| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3903 r_free = 0.3903 target = 0.116725 restraints weight = 33030.129| |-----------------------------------------------------------------------------| r_work (final): 0.3876 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6847 moved from start: 0.5766 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 14622 Z= 0.169 Angle : 0.670 9.111 19878 Z= 0.341 Chirality : 0.046 0.203 2171 Planarity : 0.005 0.095 2525 Dihedral : 5.648 54.054 2172 Min Nonbonded Distance : 2.490 Molprobity Statistics. All-atom Clashscore : 17.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.24 % Favored : 93.76 % Rotamer: Outliers : 0.00 % Allowed : 1.10 % Favored : 98.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.63 (0.19), residues: 1780 helix: -0.98 (0.70), residues: 45 sheet: -0.73 (0.20), residues: 651 loop : -1.31 (0.18), residues: 1084 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP J 243 HIS 0.007 0.001 HIS B 160 PHE 0.021 0.002 PHE L 71 TYR 0.016 0.002 TYR A 46 ARG 0.009 0.001 ARG F 50 Details of bonding type rmsd link_NAG-ASN : bond 0.00270 ( 9) link_NAG-ASN : angle 1.69719 ( 27) link_BETA1-4 : bond 0.00342 ( 1) link_BETA1-4 : angle 1.12846 ( 3) hydrogen bonds : bond 0.03272 ( 336) hydrogen bonds : angle 6.36752 ( 861) SS BOND : bond 0.00332 ( 32) SS BOND : angle 1.17299 ( 64) covalent geometry : bond 0.00372 (14580) covalent geometry : angle 0.66555 (19784) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3560 Ramachandran restraints generated. 1780 Oldfield, 0 Emsley, 1780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3560 Ramachandran restraints generated. 1780 Oldfield, 0 Emsley, 1780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 300 residues out of total 1545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 300 time to evaluate : 1.573 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 70 MET cc_start: 0.7517 (mpp) cc_final: 0.6783 (mpp) REVERT: B 81 ASP cc_start: 0.7887 (t0) cc_final: 0.7477 (t0) REVERT: B 102 TYR cc_start: 0.7592 (m-10) cc_final: 0.7314 (m-10) REVERT: B 143 TYR cc_start: 0.8170 (p90) cc_final: 0.7463 (p90) REVERT: B 179 TYR cc_start: 0.7137 (m-80) cc_final: 0.6524 (m-80) REVERT: B 237 THR cc_start: 0.8601 (t) cc_final: 0.8319 (p) REVERT: A 66 LEU cc_start: 0.6989 (mm) cc_final: 0.6015 (mt) REVERT: A 87 PHE cc_start: 0.8433 (m-10) cc_final: 0.8215 (m-10) REVERT: A 97 ASP cc_start: 0.8280 (p0) cc_final: 0.7683 (p0) REVERT: A 109 GLU cc_start: 0.8045 (tm-30) cc_final: 0.7822 (tm-30) REVERT: A 110 PHE cc_start: 0.6770 (m-10) cc_final: 0.5998 (m-10) REVERT: A 187 TYR cc_start: 0.8381 (t80) cc_final: 0.7984 (t80) REVERT: A 241 GLU cc_start: 0.8569 (tp30) cc_final: 0.8210 (tp30) REVERT: A 264 GLU cc_start: 0.8779 (mp0) cc_final: 0.8474 (mp0) REVERT: G 36 ASN cc_start: 0.9268 (t0) cc_final: 0.8743 (t0) REVERT: G 76 HIS cc_start: 0.7451 (p-80) cc_final: 0.6995 (p-80) REVERT: G 77 ASP cc_start: 0.7731 (m-30) cc_final: 0.7055 (p0) REVERT: J 59 GLN cc_start: 0.8263 (tm-30) cc_final: 0.7957 (tm-30) REVERT: J 62 CYS cc_start: 0.7114 (m) cc_final: 0.6893 (m) REVERT: K 220 MET cc_start: 0.4876 (ttt) cc_final: 0.3454 (tpt) REVERT: K 264 LEU cc_start: 0.8767 (mt) cc_final: 0.8505 (mt) REVERT: K 297 LEU cc_start: 0.9093 (tp) cc_final: 0.8325 (tp) REVERT: F 51 PHE cc_start: 0.8428 (p90) cc_final: 0.7599 (p90) REVERT: F 233 TYR cc_start: 0.9021 (p90) cc_final: 0.8109 (p90) REVERT: F 242 MET cc_start: 0.9257 (tpp) cc_final: 0.9024 (tpp) REVERT: L 45 LYS cc_start: 0.8897 (tptp) cc_final: 0.8643 (tptp) outliers start: 0 outliers final: 0 residues processed: 300 average time/residue: 0.2713 time to fit residues: 116.7303 Evaluate side-chains 225 residues out of total 1545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 225 time to evaluate : 1.507 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 175 random chunks: chunk 72 optimal weight: 0.8980 chunk 64 optimal weight: 0.9990 chunk 31 optimal weight: 0.9990 chunk 123 optimal weight: 0.6980 chunk 42 optimal weight: 1.9990 chunk 161 optimal weight: 3.9990 chunk 43 optimal weight: 0.0040 chunk 157 optimal weight: 0.0970 chunk 86 optimal weight: 0.4980 chunk 153 optimal weight: 8.9990 chunk 159 optimal weight: 0.6980 overall best weight: 0.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 255 GLN ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 125 ASN J 204 GLN ** K 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4179 r_free = 0.4179 target = 0.137362 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3925 r_free = 0.3925 target = 0.116965 restraints weight = 61233.634| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3927 r_free = 0.3927 target = 0.118614 restraints weight = 43592.363| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3969 r_free = 0.3969 target = 0.120670 restraints weight = 34193.884| |-----------------------------------------------------------------------------| r_work (final): 0.3940 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6742 moved from start: 0.5727 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 14622 Z= 0.109 Angle : 0.628 7.756 19878 Z= 0.317 Chirality : 0.046 0.217 2171 Planarity : 0.005 0.061 2525 Dihedral : 5.294 52.271 2172 Min Nonbonded Distance : 2.523 Molprobity Statistics. All-atom Clashscore : 13.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.11 % Favored : 94.89 % Rotamer: Outliers : 0.00 % Allowed : 0.45 % Favored : 99.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.47 (0.19), residues: 1780 helix: -1.01 (0.70), residues: 45 sheet: -0.56 (0.20), residues: 628 loop : -1.23 (0.18), residues: 1107 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP L 35 HIS 0.006 0.001 HIS J 230 PHE 0.015 0.001 PHE H 100I TYR 0.018 0.001 TYR L 49 ARG 0.012 0.001 ARG B 47 Details of bonding type rmsd link_NAG-ASN : bond 0.00314 ( 9) link_NAG-ASN : angle 1.33294 ( 27) link_BETA1-4 : bond 0.00014 ( 1) link_BETA1-4 : angle 0.77274 ( 3) hydrogen bonds : bond 0.03123 ( 336) hydrogen bonds : angle 5.99741 ( 861) SS BOND : bond 0.00267 ( 32) SS BOND : angle 1.05437 ( 64) covalent geometry : bond 0.00254 (14580) covalent geometry : angle 0.62456 (19784) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3560 Ramachandran restraints generated. 1780 Oldfield, 0 Emsley, 1780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3560 Ramachandran restraints generated. 1780 Oldfield, 0 Emsley, 1780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 299 residues out of total 1545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 299 time to evaluate : 1.533 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 16 LEU cc_start: 0.8364 (pt) cc_final: 0.8020 (pt) REVERT: B 70 MET cc_start: 0.7361 (mpp) cc_final: 0.6367 (mpp) REVERT: B 81 ASP cc_start: 0.7886 (t0) cc_final: 0.7517 (t0) REVERT: B 102 TYR cc_start: 0.7672 (m-10) cc_final: 0.7230 (m-10) REVERT: B 143 TYR cc_start: 0.8042 (p90) cc_final: 0.7362 (p90) REVERT: B 179 TYR cc_start: 0.6948 (m-80) cc_final: 0.6331 (m-80) REVERT: B 237 THR cc_start: 0.8611 (t) cc_final: 0.8344 (p) REVERT: A 66 LEU cc_start: 0.7135 (mm) cc_final: 0.6108 (mt) REVERT: A 87 PHE cc_start: 0.8377 (m-10) cc_final: 0.8155 (m-10) REVERT: A 97 ASP cc_start: 0.8288 (p0) cc_final: 0.7658 (p0) REVERT: A 99 GLU cc_start: 0.7329 (mm-30) cc_final: 0.6536 (mm-30) REVERT: A 187 TYR cc_start: 0.8382 (t80) cc_final: 0.8012 (t80) REVERT: A 220 ARG cc_start: 0.8267 (mtm180) cc_final: 0.7960 (mpp80) REVERT: A 241 GLU cc_start: 0.8496 (tp30) cc_final: 0.8149 (tp30) REVERT: A 264 GLU cc_start: 0.8694 (mp0) cc_final: 0.8355 (mp0) REVERT: G 36 ASN cc_start: 0.9195 (t0) cc_final: 0.8745 (t0) REVERT: G 49 GLN cc_start: 0.6616 (tm-30) cc_final: 0.6100 (tm-30) REVERT: G 68 ARG cc_start: 0.6068 (mmt180) cc_final: 0.5617 (mtt-85) REVERT: G 76 HIS cc_start: 0.7409 (p-80) cc_final: 0.6929 (p-80) REVERT: G 77 ASP cc_start: 0.7645 (m-30) cc_final: 0.6920 (p0) REVERT: J 59 GLN cc_start: 0.8235 (tm-30) cc_final: 0.7831 (tm-30) REVERT: J 62 CYS cc_start: 0.6938 (m) cc_final: 0.6694 (m) REVERT: K 23 ARG cc_start: 0.8424 (ptt90) cc_final: 0.8206 (ptt90) REVERT: K 220 MET cc_start: 0.4781 (ttt) cc_final: 0.3377 (tpt) REVERT: K 240 VAL cc_start: 0.9177 (t) cc_final: 0.8960 (p) REVERT: K 264 LEU cc_start: 0.8708 (mt) cc_final: 0.8447 (mt) REVERT: K 289 HIS cc_start: 0.8731 (m-70) cc_final: 0.8440 (m90) REVERT: K 297 LEU cc_start: 0.8974 (tp) cc_final: 0.8206 (tp) REVERT: F 51 PHE cc_start: 0.8343 (p90) cc_final: 0.7495 (p90) REVERT: F 233 TYR cc_start: 0.8850 (p90) cc_final: 0.7897 (p90) REVERT: F 242 MET cc_start: 0.9149 (tpp) cc_final: 0.8909 (tpp) REVERT: H 77 THR cc_start: 0.5980 (p) cc_final: 0.5473 (p) REVERT: H 100 PHE cc_start: 0.6314 (m-10) cc_final: 0.6045 (m-10) REVERT: L 35 TRP cc_start: 0.7495 (m100) cc_final: 0.7165 (m100) REVERT: L 45 LYS cc_start: 0.8947 (tptp) cc_final: 0.8714 (tptp) REVERT: L 61 ARG cc_start: 0.8707 (ptp-170) cc_final: 0.8239 (ptm160) REVERT: L 69 THR cc_start: 0.7944 (p) cc_final: 0.7709 (t) outliers start: 0 outliers final: 0 residues processed: 299 average time/residue: 0.2712 time to fit residues: 117.3423 Evaluate side-chains 245 residues out of total 1545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 245 time to evaluate : 1.547 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 175 random chunks: chunk 40 optimal weight: 0.7980 chunk 47 optimal weight: 0.8980 chunk 124 optimal weight: 0.0570 chunk 76 optimal weight: 0.8980 chunk 95 optimal weight: 2.9990 chunk 83 optimal weight: 5.9990 chunk 14 optimal weight: 1.9990 chunk 0 optimal weight: 7.9990 chunk 159 optimal weight: 0.9980 chunk 162 optimal weight: 0.4980 chunk 37 optimal weight: 0.0970 overall best weight: 0.4696 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 255 GLN ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 99 HIS G 125 ASN K 125 ASN ** K 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 101 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4172 r_free = 0.4172 target = 0.136960 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3921 r_free = 0.3921 target = 0.117165 restraints weight = 60038.585| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3929 r_free = 0.3929 target = 0.119199 restraints weight = 42997.548| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3946 r_free = 0.3946 target = 0.119965 restraints weight = 33581.588| |-----------------------------------------------------------------------------| r_work (final): 0.3923 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6759 moved from start: 0.5826 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 14622 Z= 0.113 Angle : 0.631 8.406 19878 Z= 0.321 Chirality : 0.046 0.198 2171 Planarity : 0.005 0.093 2525 Dihedral : 5.294 52.658 2172 Min Nonbonded Distance : 2.514 Molprobity Statistics. All-atom Clashscore : 13.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.22 % Favored : 94.78 % Rotamer: Outliers : 0.00 % Allowed : 0.58 % Favored : 99.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.41 (0.19), residues: 1780 helix: -0.90 (0.71), residues: 45 sheet: -0.52 (0.20), residues: 632 loop : -1.20 (0.18), residues: 1103 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP K 313 HIS 0.006 0.001 HIS J 230 PHE 0.017 0.001 PHE H 100I TYR 0.014 0.001 TYR G 168 ARG 0.018 0.001 ARG B 95 Details of bonding type rmsd link_NAG-ASN : bond 0.00267 ( 9) link_NAG-ASN : angle 1.25685 ( 27) link_BETA1-4 : bond 0.00269 ( 1) link_BETA1-4 : angle 1.02042 ( 3) hydrogen bonds : bond 0.03143 ( 336) hydrogen bonds : angle 5.93044 ( 861) SS BOND : bond 0.00218 ( 32) SS BOND : angle 1.00894 ( 64) covalent geometry : bond 0.00264 (14580) covalent geometry : angle 0.62819 (19784) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3560 Ramachandran restraints generated. 1780 Oldfield, 0 Emsley, 1780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3560 Ramachandran restraints generated. 1780 Oldfield, 0 Emsley, 1780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 292 residues out of total 1545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 292 time to evaluate : 1.456 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 70 MET cc_start: 0.7449 (mpp) cc_final: 0.6492 (mpp) REVERT: B 81 ASP cc_start: 0.7790 (t0) cc_final: 0.7389 (t0) REVERT: B 102 TYR cc_start: 0.7445 (m-10) cc_final: 0.6799 (m-10) REVERT: B 179 TYR cc_start: 0.6937 (m-80) cc_final: 0.6342 (m-80) REVERT: B 237 THR cc_start: 0.8614 (t) cc_final: 0.8357 (p) REVERT: A 66 LEU cc_start: 0.7194 (mm) cc_final: 0.6151 (mt) REVERT: A 97 ASP cc_start: 0.8281 (p0) cc_final: 0.7640 (p0) REVERT: A 99 GLU cc_start: 0.7316 (mm-30) cc_final: 0.6512 (mm-30) REVERT: A 187 TYR cc_start: 0.8421 (t80) cc_final: 0.8040 (t80) REVERT: A 195 MET cc_start: 0.5863 (mmp) cc_final: 0.5406 (mmp) REVERT: A 220 ARG cc_start: 0.8214 (mtm180) cc_final: 0.7853 (mpp80) REVERT: A 241 GLU cc_start: 0.8514 (tp30) cc_final: 0.8159 (tp30) REVERT: A 264 GLU cc_start: 0.8590 (mp0) cc_final: 0.8273 (mp0) REVERT: G 36 ASN cc_start: 0.8829 (t0) cc_final: 0.8189 (t0) REVERT: G 76 HIS cc_start: 0.7378 (p-80) cc_final: 0.6914 (p-80) REVERT: G 77 ASP cc_start: 0.7728 (m-30) cc_final: 0.6968 (p0) REVERT: G 124 GLU cc_start: 0.7656 (pm20) cc_final: 0.6278 (mm-30) REVERT: J 59 GLN cc_start: 0.8233 (tm-30) cc_final: 0.7847 (tm-30) REVERT: J 62 CYS cc_start: 0.6933 (m) cc_final: 0.6711 (m) REVERT: J 195 MET cc_start: 0.5910 (mmp) cc_final: 0.5654 (mmm) REVERT: K 213 ILE cc_start: 0.7708 (mp) cc_final: 0.7422 (tp) REVERT: K 220 MET cc_start: 0.4671 (ttt) cc_final: 0.3241 (tpt) REVERT: K 240 VAL cc_start: 0.9133 (t) cc_final: 0.8917 (p) REVERT: K 264 LEU cc_start: 0.8635 (mt) cc_final: 0.8364 (mt) REVERT: K 289 HIS cc_start: 0.8790 (m-70) cc_final: 0.8554 (m90) REVERT: K 333 TRP cc_start: 0.8568 (t-100) cc_final: 0.7933 (t-100) REVERT: F 51 PHE cc_start: 0.8371 (p90) cc_final: 0.7595 (p90) REVERT: F 233 TYR cc_start: 0.8876 (p90) cc_final: 0.7917 (p90) REVERT: F 242 MET cc_start: 0.9178 (tpp) cc_final: 0.8960 (tpp) REVERT: H 46 GLU cc_start: 0.6077 (mp0) cc_final: 0.5783 (mp0) REVERT: H 100 PHE cc_start: 0.6244 (m-10) cc_final: 0.5999 (m-10) REVERT: L 45 LYS cc_start: 0.8981 (tptp) cc_final: 0.8707 (tptp) REVERT: L 69 THR cc_start: 0.7902 (p) cc_final: 0.7575 (t) outliers start: 0 outliers final: 0 residues processed: 292 average time/residue: 0.2660 time to fit residues: 113.5557 Evaluate side-chains 239 residues out of total 1545 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 239 time to evaluate : 1.772 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 175 random chunks: chunk 108 optimal weight: 4.9990 chunk 158 optimal weight: 0.8980 chunk 124 optimal weight: 0.0980 chunk 40 optimal weight: 0.9980 chunk 112 optimal weight: 8.9990 chunk 94 optimal weight: 0.7980 chunk 65 optimal weight: 9.9990 chunk 75 optimal weight: 0.0770 chunk 100 optimal weight: 0.9980 chunk 59 optimal weight: 4.9990 chunk 57 optimal weight: 5.9990 overall best weight: 0.5738 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 255 GLN ** A 102 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 125 ASN ** K 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4171 r_free = 0.4171 target = 0.136736 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3916 r_free = 0.3916 target = 0.115822 restraints weight = 60534.218| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3918 r_free = 0.3918 target = 0.117659 restraints weight = 42261.845| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3945 r_free = 0.3945 target = 0.119027 restraints weight = 32828.233| |-----------------------------------------------------------------------------| r_work (final): 0.3920 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6778 moved from start: 0.5920 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 14622 Z= 0.114 Angle : 0.629 8.265 19878 Z= 0.318 Chirality : 0.046 0.229 2171 Planarity : 0.005 0.060 2525 Dihedral : 5.231 52.837 2172 Min Nonbonded Distance : 2.528 Molprobity Statistics. All-atom Clashscore : 13.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.34 % Favored : 94.66 % Rotamer: Outliers : 0.00 % Allowed : 0.39 % Favored : 99.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.59 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.35 (0.19), residues: 1780 helix: -0.80 (0.72), residues: 45 sheet: -0.47 (0.20), residues: 638 loop : -1.17 (0.18), residues: 1097 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP K 313 HIS 0.009 0.001 HIS J 175 PHE 0.015 0.001 PHE H 100I TYR 0.017 0.001 TYR L 49 ARG 0.012 0.001 ARG B 95 Details of bonding type rmsd link_NAG-ASN : bond 0.00262 ( 9) link_NAG-ASN : angle 1.24224 ( 27) link_BETA1-4 : bond 0.00151 ( 1) link_BETA1-4 : angle 0.90239 ( 3) hydrogen bonds : bond 0.03108 ( 336) hydrogen bonds : angle 5.86016 ( 861) SS BOND : bond 0.00232 ( 32) SS BOND : angle 0.99615 ( 64) covalent geometry : bond 0.00267 (14580) covalent geometry : angle 0.62654 (19784) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5863.38 seconds wall clock time: 103 minutes 46.24 seconds (6226.24 seconds total)