Starting phenix.real_space_refine on Fri Mar 15 20:22:43 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8s92_40235/03_2024/8s92_40235.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8s92_40235/03_2024/8s92_40235.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.06 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8s92_40235/03_2024/8s92_40235.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8s92_40235/03_2024/8s92_40235.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8s92_40235/03_2024/8s92_40235.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8s92_40235/03_2024/8s92_40235.pdb" } resolution = 4.06 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.001 sd= 0.027 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 96 5.16 5 C 8079 2.51 5 N 2139 2.21 5 O 2400 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 240": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 255": "OD1" <-> "OD2" Residue "A ASP 321": "OD1" <-> "OD2" Residue "A ASP 327": "OD1" <-> "OD2" Residue "D PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 70": "OD1" <-> "OD2" Residue "D PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 226": "OD1" <-> "OD2" Residue "B TYR 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 240": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 255": "OD1" <-> "OD2" Residue "B ASP 327": "OD1" <-> "OD2" Residue "E ASP 24": "OD1" <-> "OD2" Residue "E TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 226": "OD1" <-> "OD2" Residue "C TYR 110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 140": "OD1" <-> "OD2" Residue "C GLU 144": "OE1" <-> "OE2" Residue "C PHE 240": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 255": "OD1" <-> "OD2" Residue "F ASP 4": "OD1" <-> "OD2" Residue "F TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 24": "OD1" <-> "OD2" Residue "F PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 70": "OD1" <-> "OD2" Residue "F GLU 112": "OE1" <-> "OE2" Residue "F ASP 144": "OD1" <-> "OD2" Residue "F TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 159": "OD1" <-> "OD2" Time to flip residues: 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 12714 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 2168 Number of conformers: 1 Conformer: "" Number of residues, atoms: 274, 2168 Classifications: {'peptide': 274} Link IDs: {'PTRANS': 15, 'TRANS': 258} Chain breaks: 2 Chain: "D" Number of atoms: 2070 Number of conformers: 1 Conformer: "" Number of residues, atoms: 256, 2070 Classifications: {'peptide': 256} Link IDs: {'PTRANS': 11, 'TRANS': 244} Chain breaks: 2 Chain: "B" Number of atoms: 2168 Number of conformers: 1 Conformer: "" Number of residues, atoms: 274, 2168 Classifications: {'peptide': 274} Link IDs: {'PTRANS': 15, 'TRANS': 258} Chain breaks: 2 Chain: "E" Number of atoms: 2070 Number of conformers: 1 Conformer: "" Number of residues, atoms: 256, 2070 Classifications: {'peptide': 256} Link IDs: {'PTRANS': 11, 'TRANS': 244} Chain breaks: 2 Chain: "C" Number of atoms: 2168 Number of conformers: 1 Conformer: "" Number of residues, atoms: 274, 2168 Classifications: {'peptide': 274} Link IDs: {'PTRANS': 15, 'TRANS': 258} Chain breaks: 2 Chain: "F" Number of atoms: 2070 Number of conformers: 1 Conformer: "" Number of residues, atoms: 256, 2070 Classifications: {'peptide': 256} Link IDs: {'PTRANS': 11, 'TRANS': 244} Chain breaks: 2 Time building chain proxies: 6.43, per 1000 atoms: 0.51 Number of scatterers: 12714 At special positions: 0 Unit cell: (142.08, 153.18, 78.81, 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 96 16.00 O 2400 8.00 N 2139 7.00 C 8079 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 4.60 Conformation dependent library (CDL) restraints added in 2.6 seconds 3108 Ramachandran restraints generated. 1554 Oldfield, 0 Emsley, 1554 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3060 Finding SS restraints... Secondary structure from input PDB file: 42 helices and 18 sheets defined 28.7% alpha, 11.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.25 Creating SS restraints... Processing helix chain 'A' and resid 75 through 79 removed outlier: 3.655A pdb=" N TRP A 78 " --> pdb=" O TYR A 75 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N LYS A 79 " --> pdb=" O LYS A 76 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 75 through 79' Processing helix chain 'A' and resid 91 through 106 removed outlier: 4.153A pdb=" N LYS A 95 " --> pdb=" O PRO A 91 " (cutoff:3.500A) Processing helix chain 'A' and resid 111 through 118 removed outlier: 3.644A pdb=" N ILE A 115 " --> pdb=" O ASP A 111 " (cutoff:3.500A) Processing helix chain 'A' and resid 125 through 130 Processing helix chain 'A' and resid 132 through 138 removed outlier: 3.637A pdb=" N ILE A 138 " --> pdb=" O VAL A 134 " (cutoff:3.500A) Processing helix chain 'A' and resid 141 through 148 Processing helix chain 'A' and resid 150 through 175 removed outlier: 3.772A pdb=" N CYS A 155 " --> pdb=" O LYS A 151 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N MET A 156 " --> pdb=" O THR A 152 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N GLY A 157 " --> pdb=" O LEU A 153 " (cutoff:3.500A) Processing helix chain 'D' and resid 2 through 21 removed outlier: 3.888A pdb=" N VAL D 6 " --> pdb=" O ASN D 2 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N THR D 7 " --> pdb=" O SER D 3 " (cutoff:3.500A) Processing helix chain 'D' and resid 21 through 30 removed outlier: 3.775A pdb=" N ILE D 25 " --> pdb=" O HIS D 21 " (cutoff:3.500A) Processing helix chain 'D' and resid 44 through 51 removed outlier: 3.523A pdb=" N ASN D 51 " --> pdb=" O LEU D 47 " (cutoff:3.500A) Processing helix chain 'D' and resid 53 through 59 Processing helix chain 'D' and resid 63 through 83 removed outlier: 4.026A pdb=" N THR D 67 " --> pdb=" O SER D 63 " (cutoff:3.500A) Processing helix chain 'D' and resid 159 through 163 removed outlier: 3.777A pdb=" N GLN D 162 " --> pdb=" O ASP D 159 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N TYR D 163 " --> pdb=" O PHE D 160 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 159 through 163' Processing helix chain 'D' and resid 225 through 229 Processing helix chain 'B' and resid 75 through 79 removed outlier: 3.635A pdb=" N TRP B 78 " --> pdb=" O TYR B 75 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N LYS B 79 " --> pdb=" O LYS B 76 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 75 through 79' Processing helix chain 'B' and resid 91 through 106 removed outlier: 4.200A pdb=" N LYS B 95 " --> pdb=" O PRO B 91 " (cutoff:3.500A) Processing helix chain 'B' and resid 111 through 118 removed outlier: 3.647A pdb=" N ILE B 115 " --> pdb=" O ASP B 111 " (cutoff:3.500A) Processing helix chain 'B' and resid 125 through 130 Processing helix chain 'B' and resid 132 through 138 removed outlier: 3.643A pdb=" N ILE B 138 " --> pdb=" O VAL B 134 " (cutoff:3.500A) Processing helix chain 'B' and resid 141 through 148 Processing helix chain 'B' and resid 150 through 175 removed outlier: 3.732A pdb=" N CYS B 155 " --> pdb=" O LYS B 151 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N MET B 156 " --> pdb=" O THR B 152 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N GLY B 157 " --> pdb=" O LEU B 153 " (cutoff:3.500A) Processing helix chain 'E' and resid 2 through 21 removed outlier: 3.872A pdb=" N VAL E 6 " --> pdb=" O ASN E 2 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N THR E 7 " --> pdb=" O SER E 3 " (cutoff:3.500A) Processing helix chain 'E' and resid 21 through 30 removed outlier: 3.765A pdb=" N ILE E 25 " --> pdb=" O HIS E 21 " (cutoff:3.500A) Processing helix chain 'E' and resid 44 through 51 Processing helix chain 'E' and resid 53 through 59 Processing helix chain 'E' and resid 63 through 83 removed outlier: 3.946A pdb=" N THR E 67 " --> pdb=" O SER E 63 " (cutoff:3.500A) Processing helix chain 'E' and resid 159 through 163 removed outlier: 3.667A pdb=" N GLN E 162 " --> pdb=" O ASP E 159 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N TYR E 163 " --> pdb=" O PHE E 160 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 159 through 163' Processing helix chain 'E' and resid 225 through 229 Processing helix chain 'C' and resid 75 through 79 removed outlier: 3.623A pdb=" N TRP C 78 " --> pdb=" O TYR C 75 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N LYS C 79 " --> pdb=" O LYS C 76 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 75 through 79' Processing helix chain 'C' and resid 91 through 106 removed outlier: 4.179A pdb=" N LYS C 95 " --> pdb=" O PRO C 91 " (cutoff:3.500A) Processing helix chain 'C' and resid 111 through 118 removed outlier: 3.642A pdb=" N ILE C 115 " --> pdb=" O ASP C 111 " (cutoff:3.500A) Processing helix chain 'C' and resid 125 through 130 Processing helix chain 'C' and resid 132 through 138 removed outlier: 3.633A pdb=" N ILE C 138 " --> pdb=" O VAL C 134 " (cutoff:3.500A) Processing helix chain 'C' and resid 141 through 148 Processing helix chain 'C' and resid 150 through 175 removed outlier: 3.770A pdb=" N CYS C 155 " --> pdb=" O LYS C 151 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N MET C 156 " --> pdb=" O THR C 152 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N GLY C 157 " --> pdb=" O LEU C 153 " (cutoff:3.500A) Processing helix chain 'F' and resid 2 through 21 removed outlier: 3.864A pdb=" N VAL F 6 " --> pdb=" O ASN F 2 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N THR F 7 " --> pdb=" O SER F 3 " (cutoff:3.500A) Processing helix chain 'F' and resid 21 through 30 removed outlier: 3.807A pdb=" N ILE F 25 " --> pdb=" O HIS F 21 " (cutoff:3.500A) Processing helix chain 'F' and resid 44 through 51 Processing helix chain 'F' and resid 53 through 59 Processing helix chain 'F' and resid 63 through 83 removed outlier: 3.985A pdb=" N THR F 67 " --> pdb=" O SER F 63 " (cutoff:3.500A) Processing helix chain 'F' and resid 159 through 163 removed outlier: 3.804A pdb=" N GLN F 162 " --> pdb=" O ASP F 159 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N TYR F 163 " --> pdb=" O PHE F 160 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 159 through 163' Processing helix chain 'F' and resid 225 through 229 Processing sheet with id=AA1, first strand: chain 'A' and resid 121 through 124 removed outlier: 6.445A pdb=" N ARG A 197 " --> pdb=" O VAL A 123 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA1 Processing sheet with id=AA2, first strand: chain 'A' and resid 219 through 220 removed outlier: 3.688A pdb=" N ILE A 219 " --> pdb=" O GLY A 333 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLY A 333 " --> pdb=" O ILE A 219 " (cutoff:3.500A) removed outlier: 6.817A pdb=" N THR A 332 " --> pdb=" O ASN A 360 " (cutoff:3.500A) removed outlier: 8.626A pdb=" N THR A 310 " --> pdb=" O LEU A 355 " (cutoff:3.500A) removed outlier: 8.967A pdb=" N ILE A 357 " --> pdb=" O THR A 310 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N GLU A 312 " --> pdb=" O ILE A 357 " (cutoff:3.500A) removed outlier: 7.031A pdb=" N ALA A 359 " --> pdb=" O GLU A 312 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N GLU A 314 " --> pdb=" O ALA A 359 " (cutoff:3.500A) removed outlier: 8.188A pdb=" N SER A 361 " --> pdb=" O GLU A 314 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE A 311 " --> pdb=" O ILE A 293 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLN A 294 " --> pdb=" O THR A 224 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N THR A 224 " --> pdb=" O GLN A 294 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 234 through 235 Processing sheet with id=AA4, first strand: chain 'D' and resid 38 through 39 removed outlier: 7.239A pdb=" N TYR D 38 " --> pdb=" O HIS D 97 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'D' and resid 42 through 43 removed outlier: 6.360A pdb=" N VAL D 42 " --> pdb=" O SER D 101 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'D' and resid 238 through 240 removed outlier: 3.613A pdb=" N GLY D 128 " --> pdb=" O LEU D 238 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N LYS D 203 " --> pdb=" O ILE D 131 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N THR D 133 " --> pdb=" O GLU D 201 " (cutoff:3.500A) removed outlier: 6.948A pdb=" N GLU D 201 " --> pdb=" O THR D 133 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N GLN D 200 " --> pdb=" O LEU D 224 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N LEU D 224 " --> pdb=" O GLN D 200 " (cutoff:3.500A) removed outlier: 8.951A pdb=" N SER D 219 " --> pdb=" O ILE D 261 " (cutoff:3.500A) removed outlier: 9.255A pdb=" N LEU D 263 " --> pdb=" O SER D 219 " (cutoff:3.500A) removed outlier: 7.264A pdb=" N LYS D 221 " --> pdb=" O LEU D 263 " (cutoff:3.500A) removed outlier: 7.985A pdb=" N ALA D 265 " --> pdb=" O LYS D 221 " (cutoff:3.500A) removed outlier: 7.671A pdb=" N ILE D 223 " --> pdb=" O ALA D 265 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 121 through 124 removed outlier: 6.437A pdb=" N ARG B 197 " --> pdb=" O VAL B 123 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA7 Processing sheet with id=AA8, first strand: chain 'B' and resid 219 through 220 removed outlier: 3.702A pdb=" N ILE B 219 " --> pdb=" O GLY B 333 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLY B 333 " --> pdb=" O ILE B 219 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N THR B 332 " --> pdb=" O ASN B 360 " (cutoff:3.500A) removed outlier: 8.617A pdb=" N THR B 310 " --> pdb=" O LEU B 355 " (cutoff:3.500A) removed outlier: 8.949A pdb=" N ILE B 357 " --> pdb=" O THR B 310 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N GLU B 312 " --> pdb=" O ILE B 357 " (cutoff:3.500A) removed outlier: 7.024A pdb=" N ALA B 359 " --> pdb=" O GLU B 312 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N GLU B 314 " --> pdb=" O ALA B 359 " (cutoff:3.500A) removed outlier: 8.211A pdb=" N SER B 361 " --> pdb=" O GLU B 314 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ILE B 311 " --> pdb=" O ILE B 293 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLN B 294 " --> pdb=" O THR B 224 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N THR B 224 " --> pdb=" O GLN B 294 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 234 through 235 Processing sheet with id=AB1, first strand: chain 'E' and resid 38 through 39 removed outlier: 7.219A pdb=" N TYR E 38 " --> pdb=" O HIS E 97 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB1 Processing sheet with id=AB2, first strand: chain 'E' and resid 42 through 43 removed outlier: 6.320A pdb=" N VAL E 42 " --> pdb=" O SER E 101 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB2 Processing sheet with id=AB3, first strand: chain 'E' and resid 238 through 240 removed outlier: 3.736A pdb=" N GLY E 128 " --> pdb=" O LEU E 238 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N LYS E 203 " --> pdb=" O ILE E 131 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N THR E 133 " --> pdb=" O GLU E 201 " (cutoff:3.500A) removed outlier: 6.944A pdb=" N GLU E 201 " --> pdb=" O THR E 133 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N GLN E 200 " --> pdb=" O LEU E 224 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N LEU E 224 " --> pdb=" O GLN E 200 " (cutoff:3.500A) removed outlier: 8.983A pdb=" N SER E 219 " --> pdb=" O ILE E 261 " (cutoff:3.500A) removed outlier: 9.390A pdb=" N LEU E 263 " --> pdb=" O SER E 219 " (cutoff:3.500A) removed outlier: 7.320A pdb=" N LYS E 221 " --> pdb=" O LEU E 263 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N ALA E 265 " --> pdb=" O LYS E 221 " (cutoff:3.500A) removed outlier: 7.711A pdb=" N ILE E 223 " --> pdb=" O ALA E 265 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 121 through 124 removed outlier: 6.433A pdb=" N ARG C 197 " --> pdb=" O VAL C 123 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain 'C' and resid 219 through 220 removed outlier: 3.695A pdb=" N ILE C 219 " --> pdb=" O GLY C 333 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N GLY C 333 " --> pdb=" O ILE C 219 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N THR C 332 " --> pdb=" O ASN C 360 " (cutoff:3.500A) removed outlier: 8.617A pdb=" N THR C 310 " --> pdb=" O LEU C 355 " (cutoff:3.500A) removed outlier: 8.997A pdb=" N ILE C 357 " --> pdb=" O THR C 310 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N GLU C 312 " --> pdb=" O ILE C 357 " (cutoff:3.500A) removed outlier: 7.055A pdb=" N ALA C 359 " --> pdb=" O GLU C 312 " (cutoff:3.500A) removed outlier: 6.757A pdb=" N GLU C 314 " --> pdb=" O ALA C 359 " (cutoff:3.500A) removed outlier: 8.214A pdb=" N SER C 361 " --> pdb=" O GLU C 314 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE C 311 " --> pdb=" O ILE C 293 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLN C 294 " --> pdb=" O THR C 224 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N THR C 224 " --> pdb=" O GLN C 294 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 234 through 235 Processing sheet with id=AB7, first strand: chain 'F' and resid 38 through 39 removed outlier: 7.299A pdb=" N TYR F 38 " --> pdb=" O HIS F 97 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB7 Processing sheet with id=AB8, first strand: chain 'F' and resid 42 through 43 removed outlier: 6.348A pdb=" N VAL F 42 " --> pdb=" O SER F 101 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB8 Processing sheet with id=AB9, first strand: chain 'F' and resid 238 through 240 removed outlier: 3.620A pdb=" N GLY F 128 " --> pdb=" O LEU F 238 " (cutoff:3.500A) removed outlier: 6.896A pdb=" N LYS F 203 " --> pdb=" O ILE F 131 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N THR F 133 " --> pdb=" O GLU F 201 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N GLU F 201 " --> pdb=" O THR F 133 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N GLN F 200 " --> pdb=" O LEU F 224 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LEU F 224 " --> pdb=" O GLN F 200 " (cutoff:3.500A) removed outlier: 8.983A pdb=" N SER F 219 " --> pdb=" O ILE F 261 " (cutoff:3.500A) removed outlier: 9.309A pdb=" N LEU F 263 " --> pdb=" O SER F 219 " (cutoff:3.500A) removed outlier: 7.350A pdb=" N LYS F 221 " --> pdb=" O LEU F 263 " (cutoff:3.500A) removed outlier: 8.086A pdb=" N ALA F 265 " --> pdb=" O LYS F 221 " (cutoff:3.500A) removed outlier: 7.780A pdb=" N ILE F 223 " --> pdb=" O ALA F 265 " (cutoff:3.500A) 332 hydrogen bonds defined for protein. 933 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: 3.11 Time building geometry restraints manager: 5.03 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 2771 1.33 - 1.45: 2637 1.45 - 1.57: 7406 1.57 - 1.69: 2 1.69 - 1.81: 138 Bond restraints: 12954 Sorted by residual: bond pdb=" CB PRO D 193 " pdb=" CG PRO D 193 " ideal model delta sigma weight residual 1.492 1.671 -0.179 5.00e-02 4.00e+02 1.28e+01 bond pdb=" CB PRO E 193 " pdb=" CG PRO E 193 " ideal model delta sigma weight residual 1.492 1.667 -0.175 5.00e-02 4.00e+02 1.22e+01 bond pdb=" N PRO D 193 " pdb=" CA PRO D 193 " ideal model delta sigma weight residual 1.466 1.429 0.037 1.50e-02 4.44e+03 6.23e+00 bond pdb=" N PRO E 193 " pdb=" CA PRO E 193 " ideal model delta sigma weight residual 1.466 1.434 0.032 1.50e-02 4.44e+03 4.64e+00 bond pdb=" CG PRO E 193 " pdb=" CD PRO E 193 " ideal model delta sigma weight residual 1.503 1.440 0.063 3.40e-02 8.65e+02 3.47e+00 ... (remaining 12949 not shown) Histogram of bond angle deviations from ideal: 93.51 - 101.61: 49 101.61 - 109.70: 1383 109.70 - 117.80: 8475 117.80 - 125.89: 7457 125.89 - 133.99: 159 Bond angle restraints: 17523 Sorted by residual: angle pdb=" CA PRO D 193 " pdb=" N PRO D 193 " pdb=" CD PRO D 193 " ideal model delta sigma weight residual 112.00 96.18 15.82 1.40e+00 5.10e-01 1.28e+02 angle pdb=" CA PRO E 193 " pdb=" N PRO E 193 " pdb=" CD PRO E 193 " ideal model delta sigma weight residual 112.00 96.84 15.16 1.40e+00 5.10e-01 1.17e+02 angle pdb=" N PRO D 193 " pdb=" CD PRO D 193 " pdb=" CG PRO D 193 " ideal model delta sigma weight residual 103.20 93.51 9.69 1.50e+00 4.44e-01 4.17e+01 angle pdb=" N PRO E 193 " pdb=" CD PRO E 193 " pdb=" CG PRO E 193 " ideal model delta sigma weight residual 103.20 93.52 9.68 1.50e+00 4.44e-01 4.17e+01 angle pdb=" CA ARG C 272 " pdb=" CB ARG C 272 " pdb=" CG ARG C 272 " ideal model delta sigma weight residual 114.10 123.31 -9.21 2.00e+00 2.50e-01 2.12e+01 ... (remaining 17518 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.99: 7063 17.99 - 35.99: 738 35.99 - 53.98: 132 53.98 - 71.97: 11 71.97 - 89.96: 15 Dihedral angle restraints: 7959 sinusoidal: 3264 harmonic: 4695 Sorted by residual: dihedral pdb=" CA ASN F 59 " pdb=" C ASN F 59 " pdb=" N MET F 60 " pdb=" CA MET F 60 " ideal model delta harmonic sigma weight residual 180.00 154.34 25.66 0 5.00e+00 4.00e-02 2.63e+01 dihedral pdb=" CA ASN D 59 " pdb=" C ASN D 59 " pdb=" N MET D 60 " pdb=" CA MET D 60 " ideal model delta harmonic sigma weight residual 180.00 155.26 24.74 0 5.00e+00 4.00e-02 2.45e+01 dihedral pdb=" CA ASN E 59 " pdb=" C ASN E 59 " pdb=" N MET E 60 " pdb=" CA MET E 60 " ideal model delta harmonic sigma weight residual 180.00 159.40 20.60 0 5.00e+00 4.00e-02 1.70e+01 ... (remaining 7956 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.035: 1349 0.035 - 0.070: 383 0.070 - 0.105: 202 0.105 - 0.139: 73 0.139 - 0.174: 6 Chirality restraints: 2013 Sorted by residual: chirality pdb=" CA ARG C 272 " pdb=" N ARG C 272 " pdb=" C ARG C 272 " pdb=" CB ARG C 272 " both_signs ideal model delta sigma weight residual False 2.51 2.34 0.17 2.00e-01 2.50e+01 7.60e-01 chirality pdb=" CA GLN A 97 " pdb=" N GLN A 97 " pdb=" C GLN A 97 " pdb=" CB GLN A 97 " both_signs ideal model delta sigma weight residual False 2.51 2.36 0.15 2.00e-01 2.50e+01 5.54e-01 chirality pdb=" CB ILE B 138 " pdb=" CA ILE B 138 " pdb=" CG1 ILE B 138 " pdb=" CG2 ILE B 138 " both_signs ideal model delta sigma weight residual False 2.64 2.50 0.15 2.00e-01 2.50e+01 5.31e-01 ... (remaining 2010 not shown) Planarity restraints: 2235 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PHE D 61 " -0.074 5.00e-02 4.00e+02 1.13e-01 2.04e+01 pdb=" N PRO D 62 " 0.195 5.00e-02 4.00e+02 pdb=" CA PRO D 62 " -0.060 5.00e-02 4.00e+02 pdb=" CD PRO D 62 " -0.061 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL A 266 " 0.050 5.00e-02 4.00e+02 7.59e-02 9.22e+00 pdb=" N PRO A 267 " -0.131 5.00e-02 4.00e+02 pdb=" CA PRO A 267 " 0.038 5.00e-02 4.00e+02 pdb=" CD PRO A 267 " 0.043 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL C 266 " 0.050 5.00e-02 4.00e+02 7.58e-02 9.20e+00 pdb=" N PRO C 267 " -0.131 5.00e-02 4.00e+02 pdb=" CA PRO C 267 " 0.038 5.00e-02 4.00e+02 pdb=" CD PRO C 267 " 0.043 5.00e-02 4.00e+02 ... (remaining 2232 not shown) Histogram of nonbonded interaction distances: 2.04 - 2.61: 86 2.61 - 3.19: 10831 3.19 - 3.76: 17119 3.76 - 4.33: 21651 4.33 - 4.90: 36162 Nonbonded interactions: 85849 Sorted by model distance: nonbonded pdb=" O ALA F 36 " pdb=" ND1 HIS F 37 " model vdw 2.043 2.520 nonbonded pdb=" NZ LYS C 336 " pdb=" OE1 GLU C 358 " model vdw 2.334 2.520 nonbonded pdb=" O ILE A 93 " pdb=" OE1 GLN A 97 " model vdw 2.336 3.040 nonbonded pdb=" NZ LYS B 336 " pdb=" OE1 GLU B 358 " model vdw 2.340 2.520 nonbonded pdb=" NZ LYS A 336 " pdb=" OE1 GLU A 358 " model vdw 2.358 2.520 ... (remaining 85844 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' } ncs_group { reference = chain 'D' selection = chain 'E' selection = chain 'F' } 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: 2.080 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: 0.010 Extract box with map and model: 7.440 Check model and map are aligned: 0.180 Set scattering table: 0.100 Process input model: 33.950 Find NCS groups from input model: 0.820 Set up NCS constraints: 0.080 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.860 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 47.520 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7822 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.179 12954 Z= 0.258 Angle : 0.676 15.819 17523 Z= 0.382 Chirality : 0.045 0.174 2013 Planarity : 0.006 0.113 2235 Dihedral : 14.722 89.963 4899 Min Nonbonded Distance : 2.043 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.39 % Allowed : 13.51 % Favored : 86.10 % Rotamer: Outliers : 0.00 % Allowed : 0.27 % Favored : 99.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.24 (0.22), residues: 1554 helix: 1.77 (0.28), residues: 363 sheet: -2.18 (0.28), residues: 366 loop : -2.78 (0.21), residues: 825 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP F 248 HIS 0.011 0.001 HIS E 37 PHE 0.020 0.001 PHE C 251 TYR 0.014 0.001 TYR E 145 ARG 0.005 0.000 ARG C 272 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3108 Ramachandran restraints generated. 1554 Oldfield, 0 Emsley, 1554 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3108 Ramachandran restraints generated. 1554 Oldfield, 0 Emsley, 1554 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 223 residues out of total 1455 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 223 time to evaluate : 1.381 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 223 average time/residue: 0.2252 time to fit residues: 73.3283 Evaluate side-chains 182 residues out of total 1455 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 182 time to evaluate : 1.352 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 156 random chunks: chunk 131 optimal weight: 1.9990 chunk 118 optimal weight: 0.8980 chunk 65 optimal weight: 1.9990 chunk 40 optimal weight: 1.9990 chunk 79 optimal weight: 1.9990 chunk 63 optimal weight: 3.9990 chunk 122 optimal weight: 7.9990 chunk 47 optimal weight: 0.6980 chunk 74 optimal weight: 0.9980 chunk 91 optimal weight: 0.6980 chunk 141 optimal weight: 0.8980 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 106 HIS D 5 GLN ** D 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 152 HIS B 106 HIS E 5 GLN C 360 ASN F 5 GLN F 51 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7868 moved from start: 0.0870 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.097 12954 Z= 0.217 Angle : 0.560 7.216 17523 Z= 0.297 Chirality : 0.044 0.141 2013 Planarity : 0.005 0.077 2235 Dihedral : 4.361 21.548 1719 Min Nonbonded Distance : 2.131 Molprobity Statistics. All-atom Clashscore : 6.24 Ramachandran Plot: Outliers : 0.39 % Allowed : 14.99 % Favored : 84.62 % Rotamer: Outliers : 0.07 % Allowed : 5.22 % Favored : 94.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.21 (0.22), residues: 1554 helix: 2.14 (0.29), residues: 360 sheet: -2.41 (0.29), residues: 318 loop : -2.82 (0.20), residues: 876 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP B 288 HIS 0.008 0.001 HIS E 37 PHE 0.014 0.001 PHE C 251 TYR 0.013 0.001 TYR F 38 ARG 0.003 0.000 ARG D 218 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3108 Ramachandran restraints generated. 1554 Oldfield, 0 Emsley, 1554 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3108 Ramachandran restraints generated. 1554 Oldfield, 0 Emsley, 1554 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 236 residues out of total 1455 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 235 time to evaluate : 1.503 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 97 GLN cc_start: 0.8763 (mp10) cc_final: 0.8322 (mp10) REVERT: D 201 GLU cc_start: 0.8733 (mm-30) cc_final: 0.8405 (mm-30) REVERT: D 230 ASP cc_start: 0.7811 (t0) cc_final: 0.7607 (t0) REVERT: B 327 ASP cc_start: 0.8615 (m-30) cc_final: 0.8408 (m-30) REVERT: E 33 ASP cc_start: 0.8714 (t0) cc_final: 0.8432 (t0) REVERT: E 93 LYS cc_start: 0.8754 (mptt) cc_final: 0.8269 (mptt) REVERT: C 97 GLN cc_start: 0.8804 (mp10) cc_final: 0.8513 (mp10) REVERT: F 93 LYS cc_start: 0.8637 (mptt) cc_final: 0.8272 (mttt) outliers start: 1 outliers final: 0 residues processed: 236 average time/residue: 0.2153 time to fit residues: 75.6366 Evaluate side-chains 184 residues out of total 1455 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 184 time to evaluate : 1.366 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 156 random chunks: chunk 78 optimal weight: 1.9990 chunk 43 optimal weight: 0.0870 chunk 117 optimal weight: 0.7980 chunk 96 optimal weight: 10.0000 chunk 39 optimal weight: 2.9990 chunk 141 optimal weight: 1.9990 chunk 153 optimal weight: 0.0970 chunk 126 optimal weight: 4.9990 chunk 140 optimal weight: 1.9990 chunk 48 optimal weight: 0.9980 chunk 113 optimal weight: 4.9990 overall best weight: 0.7958 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 106 HIS A 213 ASN ** D 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 152 HIS B 106 HIS ** E 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7863 moved from start: 0.1157 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 12954 Z= 0.191 Angle : 0.565 6.015 17523 Z= 0.297 Chirality : 0.043 0.156 2013 Planarity : 0.005 0.075 2235 Dihedral : 4.346 22.631 1719 Min Nonbonded Distance : 2.187 Molprobity Statistics. All-atom Clashscore : 5.85 Ramachandran Plot: Outliers : 0.39 % Allowed : 14.22 % Favored : 85.39 % Rotamer: Outliers : 0.00 % Allowed : 4.26 % Favored : 95.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.18 (0.22), residues: 1554 helix: 2.24 (0.28), residues: 360 sheet: -2.45 (0.28), residues: 315 loop : -2.81 (0.20), residues: 879 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP B 288 HIS 0.014 0.001 HIS E 37 PHE 0.016 0.001 PHE E 13 TYR 0.014 0.001 TYR D 38 ARG 0.004 0.000 ARG C 272 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3108 Ramachandran restraints generated. 1554 Oldfield, 0 Emsley, 1554 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3108 Ramachandran restraints generated. 1554 Oldfield, 0 Emsley, 1554 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 239 residues out of total 1455 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 239 time to evaluate : 1.489 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 97 GLN cc_start: 0.8735 (mp10) cc_final: 0.8535 (mp10) REVERT: D 93 LYS cc_start: 0.8640 (mptt) cc_final: 0.8409 (mptt) REVERT: D 201 GLU cc_start: 0.8754 (mm-30) cc_final: 0.8341 (mm-30) REVERT: D 230 ASP cc_start: 0.7801 (t0) cc_final: 0.7599 (t0) REVERT: B 327 ASP cc_start: 0.8743 (m-30) cc_final: 0.8534 (m-30) REVERT: C 97 GLN cc_start: 0.8865 (mp10) cc_final: 0.8663 (mp10) REVERT: F 93 LYS cc_start: 0.8636 (mptt) cc_final: 0.8335 (mttt) outliers start: 0 outliers final: 0 residues processed: 239 average time/residue: 0.2141 time to fit residues: 76.1930 Evaluate side-chains 186 residues out of total 1455 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 186 time to evaluate : 1.558 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 156 random chunks: chunk 140 optimal weight: 0.9990 chunk 106 optimal weight: 3.9990 chunk 73 optimal weight: 2.9990 chunk 15 optimal weight: 2.9990 chunk 67 optimal weight: 0.0970 chunk 95 optimal weight: 0.1980 chunk 142 optimal weight: 0.7980 chunk 150 optimal weight: 1.9990 chunk 74 optimal weight: 0.9980 chunk 134 optimal weight: 0.9990 chunk 40 optimal weight: 2.9990 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 106 HIS A 213 ASN ** D 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 152 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7846 moved from start: 0.1335 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.022 12954 Z= 0.164 Angle : 0.550 6.915 17523 Z= 0.288 Chirality : 0.043 0.187 2013 Planarity : 0.005 0.075 2235 Dihedral : 4.255 20.742 1719 Min Nonbonded Distance : 2.255 Molprobity Statistics. All-atom Clashscore : 5.73 Ramachandran Plot: Outliers : 0.39 % Allowed : 13.58 % Favored : 86.04 % Rotamer: Outliers : 0.00 % Allowed : 3.37 % Favored : 96.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.12 (0.22), residues: 1554 helix: 2.31 (0.28), residues: 360 sheet: -2.42 (0.28), residues: 315 loop : -2.79 (0.20), residues: 879 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP E 248 HIS 0.009 0.001 HIS F 37 PHE 0.015 0.001 PHE C 251 TYR 0.014 0.001 TYR F 145 ARG 0.002 0.000 ARG D 218 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3108 Ramachandran restraints generated. 1554 Oldfield, 0 Emsley, 1554 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3108 Ramachandran restraints generated. 1554 Oldfield, 0 Emsley, 1554 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 252 residues out of total 1455 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 252 time to evaluate : 1.536 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 93 LYS cc_start: 0.8646 (mptt) cc_final: 0.8347 (mptt) REVERT: D 201 GLU cc_start: 0.8717 (mm-30) cc_final: 0.8307 (mm-30) REVERT: D 209 GLN cc_start: 0.8304 (tt0) cc_final: 0.8027 (tt0) REVERT: D 230 ASP cc_start: 0.7825 (t0) cc_final: 0.7601 (t0) REVERT: C 286 MET cc_start: 0.7405 (mtm) cc_final: 0.7184 (mtm) REVERT: F 131 ILE cc_start: 0.9456 (mm) cc_final: 0.9241 (mt) outliers start: 0 outliers final: 0 residues processed: 252 average time/residue: 0.2160 time to fit residues: 78.9482 Evaluate side-chains 193 residues out of total 1455 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 193 time to evaluate : 1.707 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 156 random chunks: chunk 125 optimal weight: 5.9990 chunk 85 optimal weight: 2.9990 chunk 2 optimal weight: 2.9990 chunk 112 optimal weight: 3.9990 chunk 62 optimal weight: 9.9990 chunk 128 optimal weight: 0.7980 chunk 104 optimal weight: 10.0000 chunk 0 optimal weight: 9.9990 chunk 76 optimal weight: 0.6980 chunk 135 optimal weight: 2.9990 chunk 38 optimal weight: 1.9990 overall best weight: 1.8986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 106 HIS A 213 ASN ** A 360 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 152 HIS ** B 360 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7993 moved from start: 0.1934 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.039 12954 Z= 0.374 Angle : 0.674 6.975 17523 Z= 0.361 Chirality : 0.048 0.218 2013 Planarity : 0.005 0.070 2235 Dihedral : 4.946 20.298 1719 Min Nonbonded Distance : 2.171 Molprobity Statistics. All-atom Clashscore : 8.83 Ramachandran Plot: Outliers : 0.39 % Allowed : 16.41 % Favored : 83.20 % Rotamer: Outliers : 0.00 % Allowed : 4.67 % Favored : 95.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.53 (0.22), residues: 1554 helix: 1.80 (0.28), residues: 360 sheet: -2.91 (0.26), residues: 324 loop : -2.85 (0.20), residues: 870 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP B 288 HIS 0.014 0.001 HIS D 37 PHE 0.023 0.002 PHE E 13 TYR 0.015 0.002 TYR C 199 ARG 0.004 0.001 ARG E 32 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3108 Ramachandran restraints generated. 1554 Oldfield, 0 Emsley, 1554 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3108 Ramachandran restraints generated. 1554 Oldfield, 0 Emsley, 1554 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 241 residues out of total 1455 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 241 time to evaluate : 1.493 Fit side-chains REVERT: A 97 GLN cc_start: 0.8841 (mp10) cc_final: 0.8527 (mp10) REVERT: A 327 ASP cc_start: 0.8657 (m-30) cc_final: 0.8420 (m-30) REVERT: D 93 LYS cc_start: 0.8678 (mptt) cc_final: 0.8364 (mptt) REVERT: D 201 GLU cc_start: 0.8698 (mm-30) cc_final: 0.8282 (mm-30) REVERT: D 209 GLN cc_start: 0.8308 (tt0) cc_final: 0.8020 (tt0) REVERT: B 84 GLU cc_start: 0.7589 (tp30) cc_final: 0.7283 (mp0) REVERT: B 97 GLN cc_start: 0.8772 (mp10) cc_final: 0.8498 (mp10) REVERT: C 97 GLN cc_start: 0.8916 (mp10) cc_final: 0.8570 (mp10) REVERT: C 199 TYR cc_start: 0.7483 (p90) cc_final: 0.7167 (p90) REVERT: C 238 MET cc_start: 0.8926 (ppp) cc_final: 0.8709 (tmm) outliers start: 0 outliers final: 0 residues processed: 241 average time/residue: 0.2419 time to fit residues: 83.7686 Evaluate side-chains 198 residues out of total 1455 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 198 time to evaluate : 1.471 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 156 random chunks: chunk 50 optimal weight: 3.9990 chunk 135 optimal weight: 0.8980 chunk 29 optimal weight: 2.9990 chunk 88 optimal weight: 3.9990 chunk 37 optimal weight: 4.9990 chunk 150 optimal weight: 0.8980 chunk 125 optimal weight: 1.9990 chunk 69 optimal weight: 4.9990 chunk 12 optimal weight: 0.9980 chunk 49 optimal weight: 0.9980 chunk 79 optimal weight: 0.9980 overall best weight: 0.9580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 213 ASN A 360 ASN ** D 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 152 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7925 moved from start: 0.1997 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 12954 Z= 0.215 Angle : 0.600 6.939 17523 Z= 0.316 Chirality : 0.045 0.225 2013 Planarity : 0.005 0.071 2235 Dihedral : 4.676 24.059 1719 Min Nonbonded Distance : 2.229 Molprobity Statistics. All-atom Clashscore : 7.46 Ramachandran Plot: Outliers : 0.39 % Allowed : 14.22 % Favored : 85.39 % Rotamer: Outliers : 0.07 % Allowed : 2.34 % Favored : 97.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.41 (0.22), residues: 1554 helix: 2.02 (0.28), residues: 360 sheet: -2.81 (0.26), residues: 321 loop : -2.84 (0.20), residues: 873 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP F 248 HIS 0.010 0.001 HIS E 37 PHE 0.019 0.001 PHE C 251 TYR 0.015 0.002 TYR F 145 ARG 0.007 0.000 ARG C 227 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3108 Ramachandran restraints generated. 1554 Oldfield, 0 Emsley, 1554 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3108 Ramachandran restraints generated. 1554 Oldfield, 0 Emsley, 1554 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 260 residues out of total 1455 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 259 time to evaluate : 1.597 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 295 GLU cc_start: 0.7925 (tm-30) cc_final: 0.7564 (tm-30) REVERT: D 93 LYS cc_start: 0.8694 (mptt) cc_final: 0.8398 (mptt) REVERT: D 201 GLU cc_start: 0.8712 (mm-30) cc_final: 0.8274 (mm-30) REVERT: D 209 GLN cc_start: 0.8282 (tt0) cc_final: 0.8028 (tt0) REVERT: B 84 GLU cc_start: 0.7729 (tp30) cc_final: 0.7389 (mp0) REVERT: B 295 GLU cc_start: 0.7899 (tm-30) cc_final: 0.7610 (tm-30) REVERT: C 199 TYR cc_start: 0.7538 (p90) cc_final: 0.7201 (p90) outliers start: 1 outliers final: 0 residues processed: 260 average time/residue: 0.2056 time to fit residues: 79.8631 Evaluate side-chains 199 residues out of total 1455 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 199 time to evaluate : 1.454 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 156 random chunks: chunk 145 optimal weight: 0.0010 chunk 17 optimal weight: 4.9990 chunk 85 optimal weight: 0.7980 chunk 110 optimal weight: 3.9990 chunk 127 optimal weight: 1.9990 chunk 84 optimal weight: 0.9990 chunk 150 optimal weight: 0.9980 chunk 94 optimal weight: 4.9990 chunk 91 optimal weight: 2.9990 chunk 69 optimal weight: 5.9990 chunk 93 optimal weight: 0.9980 overall best weight: 0.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 213 ASN ** D 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 152 HIS B 106 HIS B 360 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7906 moved from start: 0.1990 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.023 12954 Z= 0.188 Angle : 0.589 6.190 17523 Z= 0.313 Chirality : 0.045 0.205 2013 Planarity : 0.005 0.070 2235 Dihedral : 4.505 22.419 1719 Min Nonbonded Distance : 2.249 Molprobity Statistics. All-atom Clashscore : 6.91 Ramachandran Plot: Outliers : 0.39 % Allowed : 15.12 % Favored : 84.49 % Rotamer: Outliers : 0.07 % Allowed : 2.20 % Favored : 97.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.41 (0.22), residues: 1554 helix: 1.96 (0.28), residues: 360 sheet: -2.77 (0.26), residues: 321 loop : -2.83 (0.20), residues: 873 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP F 248 HIS 0.014 0.001 HIS E 37 PHE 0.013 0.001 PHE F 13 TYR 0.020 0.001 TYR A 258 ARG 0.006 0.000 ARG C 227 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3108 Ramachandran restraints generated. 1554 Oldfield, 0 Emsley, 1554 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3108 Ramachandran restraints generated. 1554 Oldfield, 0 Emsley, 1554 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 256 residues out of total 1455 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 255 time to evaluate : 1.494 Fit side-chains revert: symmetry clash REVERT: A 295 GLU cc_start: 0.7969 (tm-30) cc_final: 0.7690 (tm-30) REVERT: D 201 GLU cc_start: 0.8713 (mm-30) cc_final: 0.8254 (mm-30) REVERT: D 209 GLN cc_start: 0.8279 (tt0) cc_final: 0.8025 (tt0) REVERT: D 254 ASP cc_start: 0.8912 (m-30) cc_final: 0.8598 (m-30) REVERT: B 84 GLU cc_start: 0.7707 (tp30) cc_final: 0.7385 (mp0) REVERT: B 295 GLU cc_start: 0.7861 (tm-30) cc_final: 0.7586 (tm-30) REVERT: C 97 GLN cc_start: 0.8889 (mp10) cc_final: 0.8393 (mp10) REVERT: C 199 TYR cc_start: 0.7581 (p90) cc_final: 0.7232 (p90) REVERT: C 240 PHE cc_start: 0.8454 (m-80) cc_final: 0.8162 (m-80) outliers start: 1 outliers final: 0 residues processed: 256 average time/residue: 0.2187 time to fit residues: 83.2460 Evaluate side-chains 199 residues out of total 1455 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 199 time to evaluate : 1.620 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 156 random chunks: chunk 60 optimal weight: 1.9990 chunk 89 optimal weight: 1.9990 chunk 45 optimal weight: 3.9990 chunk 29 optimal weight: 0.7980 chunk 95 optimal weight: 0.7980 chunk 102 optimal weight: 0.6980 chunk 74 optimal weight: 0.0870 chunk 14 optimal weight: 1.9990 chunk 118 optimal weight: 1.9990 chunk 136 optimal weight: 2.9990 chunk 144 optimal weight: 0.3980 overall best weight: 0.5558 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 106 HIS A 213 ASN ** D 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 152 HIS B 106 HIS F 152 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7874 moved from start: 0.2043 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.022 12954 Z= 0.162 Angle : 0.582 6.386 17523 Z= 0.306 Chirality : 0.044 0.196 2013 Planarity : 0.005 0.069 2235 Dihedral : 4.392 23.026 1719 Min Nonbonded Distance : 2.249 Molprobity Statistics. All-atom Clashscore : 6.20 Ramachandran Plot: Outliers : 0.39 % Allowed : 12.81 % Favored : 86.81 % Rotamer: Outliers : 0.00 % Allowed : 1.65 % Favored : 98.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.35 (0.22), residues: 1554 helix: 2.00 (0.28), residues: 360 sheet: -2.68 (0.26), residues: 321 loop : -2.81 (0.20), residues: 873 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP D 248 HIS 0.012 0.001 HIS D 37 PHE 0.020 0.001 PHE E 13 TYR 0.016 0.001 TYR C 258 ARG 0.005 0.000 ARG C 227 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3108 Ramachandran restraints generated. 1554 Oldfield, 0 Emsley, 1554 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3108 Ramachandran restraints generated. 1554 Oldfield, 0 Emsley, 1554 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 248 residues out of total 1455 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 248 time to evaluate : 1.537 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 295 GLU cc_start: 0.7905 (tm-30) cc_final: 0.7691 (tm-30) REVERT: D 201 GLU cc_start: 0.8725 (mm-30) cc_final: 0.8316 (mm-30) REVERT: D 209 GLN cc_start: 0.8284 (tt0) cc_final: 0.8029 (tt0) REVERT: D 254 ASP cc_start: 0.8920 (m-30) cc_final: 0.8595 (m-30) REVERT: B 84 GLU cc_start: 0.7701 (tp30) cc_final: 0.7259 (mp0) REVERT: B 97 GLN cc_start: 0.8739 (mp10) cc_final: 0.8332 (mp10) REVERT: B 295 GLU cc_start: 0.7890 (tm-30) cc_final: 0.7602 (tm-30) REVERT: C 97 GLN cc_start: 0.8906 (mp10) cc_final: 0.8485 (mp10) REVERT: C 199 TYR cc_start: 0.7623 (p90) cc_final: 0.7240 (p90) outliers start: 0 outliers final: 0 residues processed: 248 average time/residue: 0.2144 time to fit residues: 78.8341 Evaluate side-chains 201 residues out of total 1455 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 201 time to evaluate : 1.491 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 156 random chunks: chunk 131 optimal weight: 0.6980 chunk 140 optimal weight: 2.9990 chunk 144 optimal weight: 0.6980 chunk 84 optimal weight: 0.7980 chunk 61 optimal weight: 3.9990 chunk 110 optimal weight: 0.9990 chunk 42 optimal weight: 3.9990 chunk 126 optimal weight: 0.0980 chunk 132 optimal weight: 0.9990 chunk 139 optimal weight: 3.9990 chunk 92 optimal weight: 0.8980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 106 HIS A 213 ASN D 152 HIS B 360 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7878 moved from start: 0.2109 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.023 12954 Z= 0.170 Angle : 0.583 7.315 17523 Z= 0.305 Chirality : 0.044 0.200 2013 Planarity : 0.005 0.068 2235 Dihedral : 4.358 25.815 1719 Min Nonbonded Distance : 2.234 Molprobity Statistics. All-atom Clashscore : 6.28 Ramachandran Plot: Outliers : 0.39 % Allowed : 14.22 % Favored : 85.39 % Rotamer: Outliers : 0.00 % Allowed : 0.34 % Favored : 99.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.34 (0.22), residues: 1554 helix: 1.97 (0.28), residues: 360 sheet: -2.65 (0.26), residues: 321 loop : -2.80 (0.20), residues: 873 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP F 248 HIS 0.010 0.001 HIS E 37 PHE 0.018 0.001 PHE E 13 TYR 0.010 0.001 TYR F 199 ARG 0.005 0.000 ARG C 227 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3108 Ramachandran restraints generated. 1554 Oldfield, 0 Emsley, 1554 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3108 Ramachandran restraints generated. 1554 Oldfield, 0 Emsley, 1554 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 250 residues out of total 1455 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 250 time to evaluate : 1.381 Fit side-chains revert: symmetry clash REVERT: A 84 GLU cc_start: 0.7545 (tp30) cc_final: 0.7306 (mp0) REVERT: D 201 GLU cc_start: 0.8739 (mm-30) cc_final: 0.8304 (mm-30) REVERT: D 209 GLN cc_start: 0.8274 (tt0) cc_final: 0.8031 (tt0) REVERT: B 84 GLU cc_start: 0.7686 (tp30) cc_final: 0.7250 (mp0) REVERT: B 295 GLU cc_start: 0.7865 (tm-30) cc_final: 0.7578 (tm-30) REVERT: E 201 GLU cc_start: 0.8565 (mm-30) cc_final: 0.8243 (mm-30) REVERT: C 97 GLN cc_start: 0.8905 (mp10) cc_final: 0.8585 (mp10) outliers start: 0 outliers final: 0 residues processed: 250 average time/residue: 0.1945 time to fit residues: 73.4452 Evaluate side-chains 200 residues out of total 1455 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 200 time to evaluate : 1.316 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 156 random chunks: chunk 148 optimal weight: 0.9980 chunk 90 optimal weight: 2.9990 chunk 70 optimal weight: 4.9990 chunk 102 optimal weight: 0.7980 chunk 155 optimal weight: 0.7980 chunk 143 optimal weight: 1.9990 chunk 123 optimal weight: 0.6980 chunk 12 optimal weight: 1.9990 chunk 95 optimal weight: 0.7980 chunk 75 optimal weight: 0.0370 chunk 98 optimal weight: 0.9990 overall best weight: 0.6258 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 106 HIS A 213 ASN D 152 HIS B 106 HIS B 360 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7872 moved from start: 0.2197 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.022 12954 Z= 0.169 Angle : 0.582 6.714 17523 Z= 0.306 Chirality : 0.044 0.185 2013 Planarity : 0.005 0.069 2235 Dihedral : 4.354 23.153 1719 Min Nonbonded Distance : 2.226 Molprobity Statistics. All-atom Clashscore : 6.16 Ramachandran Plot: Outliers : 0.39 % Allowed : 13.38 % Favored : 86.23 % Rotamer: Outliers : 0.00 % Allowed : 0.27 % Favored : 99.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.31 (0.22), residues: 1554 helix: 2.00 (0.29), residues: 360 sheet: -2.61 (0.26), residues: 321 loop : -2.80 (0.20), residues: 873 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP F 248 HIS 0.010 0.001 HIS E 37 PHE 0.019 0.001 PHE C 251 TYR 0.014 0.001 TYR F 145 ARG 0.005 0.000 ARG C 227 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3108 Ramachandran restraints generated. 1554 Oldfield, 0 Emsley, 1554 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3108 Ramachandran restraints generated. 1554 Oldfield, 0 Emsley, 1554 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 247 residues out of total 1455 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 247 time to evaluate : 1.426 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 84 GLU cc_start: 0.7538 (tp30) cc_final: 0.7316 (mp0) REVERT: A 295 GLU cc_start: 0.7996 (tm-30) cc_final: 0.7546 (tm-30) REVERT: D 22 LYS cc_start: 0.8364 (pptt) cc_final: 0.7929 (tppt) REVERT: D 201 GLU cc_start: 0.8703 (mm-30) cc_final: 0.8256 (mm-30) REVERT: B 84 GLU cc_start: 0.7675 (tp30) cc_final: 0.7254 (mp0) REVERT: E 201 GLU cc_start: 0.8605 (mm-30) cc_final: 0.8312 (mm-30) REVERT: C 97 GLN cc_start: 0.8931 (mp10) cc_final: 0.8597 (mp10) outliers start: 0 outliers final: 0 residues processed: 247 average time/residue: 0.2189 time to fit residues: 79.2921 Evaluate side-chains 201 residues out of total 1455 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 201 time to evaluate : 1.528 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 156 random chunks: chunk 131 optimal weight: 0.7980 chunk 37 optimal weight: 0.0020 chunk 114 optimal weight: 8.9990 chunk 18 optimal weight: 5.9990 chunk 34 optimal weight: 1.9990 chunk 123 optimal weight: 3.9990 chunk 51 optimal weight: 0.9980 chunk 127 optimal weight: 0.5980 chunk 15 optimal weight: 0.0060 chunk 22 optimal weight: 0.8980 chunk 108 optimal weight: 0.0040 overall best weight: 0.2816 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 106 HIS A 213 ASN D 152 HIS B 106 HIS B 360 ASN C 213 ASN F 152 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3826 r_free = 0.3826 target = 0.159086 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3393 r_free = 0.3393 target = 0.121191 restraints weight = 17522.223| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3362 r_free = 0.3362 target = 0.118921 restraints weight = 15420.562| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3373 r_free = 0.3373 target = 0.120120 restraints weight = 19230.249| |-----------------------------------------------------------------------------| r_work (final): 0.3361 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7849 moved from start: 0.2217 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.035 12954 Z= 0.139 Angle : 0.573 6.384 17523 Z= 0.298 Chirality : 0.044 0.159 2013 Planarity : 0.005 0.068 2235 Dihedral : 4.204 25.032 1719 Min Nonbonded Distance : 2.234 Molprobity Statistics. All-atom Clashscore : 5.58 Ramachandran Plot: Outliers : 0.39 % Allowed : 11.33 % Favored : 88.29 % Rotamer: Outliers : 0.00 % Allowed : 0.21 % Favored : 99.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.25 (0.22), residues: 1554 helix: 1.96 (0.29), residues: 360 sheet: -2.48 (0.27), residues: 321 loop : -2.75 (0.20), residues: 873 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP F 248 HIS 0.008 0.001 HIS E 37 PHE 0.016 0.001 PHE E 13 TYR 0.020 0.001 TYR C 258 ARG 0.005 0.000 ARG C 227 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2504.30 seconds wall clock time: 46 minutes 2.41 seconds (2762.41 seconds total)