Starting phenix.real_space_refine on Sat Mar 16 10:16:26 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8h2t_34443/03_2024/8h2t_34443_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8h2t_34443/03_2024/8h2t_34443.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.59 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8h2t_34443/03_2024/8h2t_34443.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8h2t_34443/03_2024/8h2t_34443.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8h2t_34443/03_2024/8h2t_34443_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8h2t_34443/03_2024/8h2t_34443_updated.pdb" } resolution = 2.59 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= 1.000 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: 5 Type Number sf(0) Gaussians Fe 9 7.16 5 S 87 5.16 5 C 9066 2.51 5 N 2568 2.21 5 O 2640 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B GLU 129": "OE1" <-> "OE2" Residue "B GLU 209": "OE1" <-> "OE2" Residue "B PHE 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 299": "OE1" <-> "OE2" Residue "A GLU 18": "OE1" <-> "OE2" Residue "A GLU 29": "OE1" <-> "OE2" Residue "A GLU 49": "OE1" <-> "OE2" Residue "A GLU 70": "OE1" <-> "OE2" Residue "A GLU 96": "OE1" <-> "OE2" Residue "D GLU 209": "OE1" <-> "OE2" Residue "D PHE 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 18": "OE1" <-> "OE2" Residue "E GLU 49": "OE1" <-> "OE2" Residue "E GLU 60": "OE1" <-> "OE2" Residue "E GLU 70": "OE1" <-> "OE2" Residue "E GLU 101": "OE1" <-> "OE2" Residue "E GLU 115": "OE1" <-> "OE2" Residue "G GLU 209": "OE1" <-> "OE2" Residue "G PHE 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 60": "OE1" <-> "OE2" Residue "H GLU 96": "OE1" <-> "OE2" Residue "H GLU 101": "OE1" <-> "OE2" Time to flip residues: 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 14370 Number of models: 1 Model: "" Number of chains: 9 Chain: "B" Number of atoms: 3467 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 435, 3456 Classifications: {'peptide': 435} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 412} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 12 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Conformer: "B" Number of residues, atoms: 435, 3456 Classifications: {'peptide': 435} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 412} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 12 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 bond proxies already assigned to first conformer: 3537 Chain: "A" Number of atoms: 1305 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1305 Classifications: {'peptide': 157} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 149} Chain: "D" Number of atoms: 3467 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 435, 3456 Classifications: {'peptide': 435} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 412} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 12 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Conformer: "B" Number of residues, atoms: 435, 3456 Classifications: {'peptide': 435} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 412} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 12 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 bond proxies already assigned to first conformer: 3537 Chain: "E" Number of atoms: 1305 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1305 Classifications: {'peptide': 157} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 149} Chain: "G" Number of atoms: 3467 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 435, 3456 Classifications: {'peptide': 435} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 412} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 12 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Conformer: "B" Number of residues, atoms: 435, 3456 Classifications: {'peptide': 435} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 412} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 12 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 bond proxies already assigned to first conformer: 3537 Chain: "H" Number of atoms: 1305 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1305 Classifications: {'peptide': 157} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 149} Chain: "B" Number of atoms: 18 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 18 Unusual residues: {' FE': 1, 'FES': 1, 'IAC': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "D" Number of atoms: 18 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 18 Unusual residues: {' FE': 1, 'FES': 1, 'IAC': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "G" Number of atoms: 18 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 18 Unusual residues: {' FE': 1, 'FES': 1, 'IAC': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 681 SG CYS B 85 63.869 23.859 63.621 1.00 77.23 S ATOM 837 SG CYS B 106 64.771 24.572 60.097 1.00 86.23 S ATOM 5453 SG CYS D 85 92.651 68.268 63.635 1.00 82.70 S ATOM 5609 SG CYS D 106 91.640 68.795 60.069 1.00 84.01 S ATOM 10225 SG CYS G 85 39.814 71.048 63.604 1.00 79.87 S ATOM 10381 SG CYS G 106 39.938 69.893 60.076 1.00 85.39 S Residues with excluded nonbonded symmetry interactions: 3 residue: pdb=" N AARG B 230 " occ=0.49 ... (20 atoms not shown) pdb=" NH2BARG B 230 " occ=0.51 residue: pdb=" N AARG D 230 " occ=0.49 ... (20 atoms not shown) pdb=" NH2BARG D 230 " occ=0.51 residue: pdb=" N AARG G 230 " occ=0.46 ... (20 atoms not shown) pdb=" NH2BARG G 230 " occ=0.54 Time building chain proxies: 13.08, per 1000 atoms: 0.91 Number of scatterers: 14370 At special positions: 0 Unit cell: (121.55, 120.7, 95.2, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Fe 9 26.01 S 87 16.00 O 2640 8.00 N 2568 7.00 C 9066 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: 5.14 Conformation dependent library (CDL) restraints added in 4.5 seconds Dynamic metal coordination Iron sulfur cluster coordination pdb=" FES B 501 " pdb="FE1 FES B 501 " - pdb=" ND1 HIS B 87 " pdb="FE1 FES B 501 " - pdb=" ND1 HIS B 109 " pdb="FE2 FES B 501 " - pdb=" SG CYS B 106 " pdb="FE2 FES B 501 " - pdb=" SG CYS B 85 " pdb=" FES D 501 " pdb="FE1 FES D 501 " - pdb=" ND1 HIS D 109 " pdb="FE1 FES D 501 " - pdb=" ND1 HIS D 87 " pdb="FE2 FES D 501 " - pdb=" SG CYS D 106 " pdb="FE2 FES D 501 " - pdb=" SG CYS D 85 " pdb=" FES G 501 " pdb="FE1 FES G 501 " - pdb=" ND1 HIS G 87 " pdb="FE1 FES G 501 " - pdb=" ND1 HIS G 109 " pdb="FE2 FES G 501 " - pdb=" SG CYS G 106 " pdb="FE2 FES G 501 " - pdb=" SG CYS G 85 " Number of angles added : 9 3546 Ramachandran restraints generated. 1773 Oldfield, 0 Emsley, 1773 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3324 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 64 helices and 24 sheets defined 33.2% alpha, 21.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.61 Creating SS restraints... Processing helix chain 'B' and resid 8 through 14 removed outlier: 3.799A pdb=" N LEU B 14 " --> pdb=" O ALA B 10 " (cutoff:3.500A) Processing helix chain 'B' and resid 22 through 26 removed outlier: 3.605A pdb=" N THR B 26 " --> pdb=" O ASP B 23 " (cutoff:3.500A) Processing helix chain 'B' and resid 28 through 37 Processing helix chain 'B' and resid 49 through 51 No H-bonds generated for 'chain 'B' and resid 49 through 51' Processing helix chain 'B' and resid 125 through 127 No H-bonds generated for 'chain 'B' and resid 125 through 127' Processing helix chain 'B' and resid 166 through 170 Processing helix chain 'B' and resid 173 through 182 Processing helix chain 'B' and resid 204 through 212 removed outlier: 3.802A pdb=" N LEU B 211 " --> pdb=" O PHE B 207 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N ASN B 212 " --> pdb=" O VAL B 208 " (cutoff:3.500A) Processing helix chain 'B' and resid 217 through 232 removed outlier: 4.582A pdb=" N GLU B 222 " --> pdb=" O MET B 218 " (cutoff:3.500A) removed outlier: 5.228A pdb=" N SER B 223 " --> pdb=" O VAL B 219 " (cutoff:3.500A) removed outlier: 5.851A pdb=" N SER B 224 " --> pdb=" O ALA B 220 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N THR B 227 " --> pdb=" O SER B 223 " (cutoff:3.500A) Processing helix chain 'B' and resid 243 through 252 Proline residue: B 250 - end of helix Processing helix chain 'B' and resid 255 through 261 Processing helix chain 'B' and resid 287 through 296 Processing helix chain 'B' and resid 299 through 306 Processing helix chain 'B' and resid 353 through 367 Processing helix chain 'B' and resid 372 through 389 removed outlier: 4.565A pdb=" N HIS B 389 " --> pdb=" O GLN B 385 " (cutoff:3.500A) Processing helix chain 'B' and resid 404 through 408 removed outlier: 3.595A pdb=" N LYS B 408 " --> pdb=" O SER B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 420 through 436 removed outlier: 4.513A pdb=" N THR B 436 " --> pdb=" O ARG B 432 " (cutoff:3.500A) Processing helix chain 'A' and resid 8 through 23 Processing helix chain 'A' and resid 27 through 33 removed outlier: 3.589A pdb=" N ALA A 32 " --> pdb=" O GLU A 28 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LEU A 33 " --> pdb=" O GLU A 29 " (cutoff:3.500A) Processing helix chain 'A' and resid 62 through 73 removed outlier: 3.626A pdb=" N LEU A 72 " --> pdb=" O ARG A 68 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N LYS A 73 " --> pdb=" O ILE A 69 " (cutoff:3.500A) Processing helix chain 'A' and resid 78 through 80 No H-bonds generated for 'chain 'A' and resid 78 through 80' Processing helix chain 'D' and resid 8 through 14 removed outlier: 3.850A pdb=" N LEU D 14 " --> pdb=" O ALA D 10 " (cutoff:3.500A) Processing helix chain 'D' and resid 22 through 26 removed outlier: 3.585A pdb=" N THR D 26 " --> pdb=" O ASP D 23 " (cutoff:3.500A) Processing helix chain 'D' and resid 28 through 37 Processing helix chain 'D' and resid 49 through 51 No H-bonds generated for 'chain 'D' and resid 49 through 51' Processing helix chain 'D' and resid 125 through 128 Processing helix chain 'D' and resid 166 through 170 Processing helix chain 'D' and resid 173 through 182 Processing helix chain 'D' and resid 204 through 212 removed outlier: 3.753A pdb=" N LEU D 211 " --> pdb=" O PHE D 207 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N ASN D 212 " --> pdb=" O VAL D 208 " (cutoff:3.500A) Processing helix chain 'D' and resid 217 through 232 removed outlier: 4.743A pdb=" N GLU D 222 " --> pdb=" O MET D 218 " (cutoff:3.500A) removed outlier: 5.295A pdb=" N SER D 223 " --> pdb=" O VAL D 219 " (cutoff:3.500A) removed outlier: 5.857A pdb=" N SER D 224 " --> pdb=" O ALA D 220 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N THR D 227 " --> pdb=" O SER D 223 " (cutoff:3.500A) Processing helix chain 'D' and resid 243 through 252 Proline residue: D 250 - end of helix Processing helix chain 'D' and resid 255 through 261 Processing helix chain 'D' and resid 287 through 296 Processing helix chain 'D' and resid 299 through 306 Processing helix chain 'D' and resid 353 through 367 Processing helix chain 'D' and resid 372 through 389 removed outlier: 4.589A pdb=" N HIS D 389 " --> pdb=" O GLN D 385 " (cutoff:3.500A) Processing helix chain 'D' and resid 404 through 408 removed outlier: 3.559A pdb=" N LYS D 408 " --> pdb=" O SER D 405 " (cutoff:3.500A) Processing helix chain 'D' and resid 420 through 435 Processing helix chain 'E' and resid 8 through 23 Processing helix chain 'E' and resid 27 through 33 removed outlier: 3.570A pdb=" N ALA E 32 " --> pdb=" O GLU E 28 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N LEU E 33 " --> pdb=" O GLU E 29 " (cutoff:3.500A) Processing helix chain 'E' and resid 62 through 73 removed outlier: 3.598A pdb=" N LEU E 72 " --> pdb=" O ARG E 68 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N LYS E 73 " --> pdb=" O ILE E 69 " (cutoff:3.500A) Processing helix chain 'E' and resid 78 through 80 No H-bonds generated for 'chain 'E' and resid 78 through 80' Processing helix chain 'G' and resid 8 through 14 removed outlier: 3.885A pdb=" N LEU G 14 " --> pdb=" O ALA G 10 " (cutoff:3.500A) Processing helix chain 'G' and resid 22 through 26 removed outlier: 3.533A pdb=" N THR G 26 " --> pdb=" O ASP G 23 " (cutoff:3.500A) Processing helix chain 'G' and resid 28 through 37 Processing helix chain 'G' and resid 49 through 51 No H-bonds generated for 'chain 'G' and resid 49 through 51' Processing helix chain 'G' and resid 125 through 128 Processing helix chain 'G' and resid 133 through 135 No H-bonds generated for 'chain 'G' and resid 133 through 135' Processing helix chain 'G' and resid 166 through 170 Processing helix chain 'G' and resid 173 through 182 Processing helix chain 'G' and resid 204 through 212 removed outlier: 3.815A pdb=" N LEU G 211 " --> pdb=" O PHE G 207 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N ASN G 212 " --> pdb=" O VAL G 208 " (cutoff:3.500A) Processing helix chain 'G' and resid 217 through 232 removed outlier: 4.643A pdb=" N GLU G 222 " --> pdb=" O MET G 218 " (cutoff:3.500A) removed outlier: 5.260A pdb=" N SER G 223 " --> pdb=" O VAL G 219 " (cutoff:3.500A) removed outlier: 5.886A pdb=" N SER G 224 " --> pdb=" O ALA G 220 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N THR G 227 " --> pdb=" O SER G 223 " (cutoff:3.500A) Processing helix chain 'G' and resid 243 through 252 Proline residue: G 250 - end of helix Processing helix chain 'G' and resid 255 through 261 Processing helix chain 'G' and resid 287 through 296 Processing helix chain 'G' and resid 300 through 306 Processing helix chain 'G' and resid 353 through 367 Processing helix chain 'G' and resid 372 through 389 removed outlier: 4.646A pdb=" N HIS G 389 " --> pdb=" O GLN G 385 " (cutoff:3.500A) Processing helix chain 'G' and resid 404 through 408 removed outlier: 3.567A pdb=" N LYS G 408 " --> pdb=" O SER G 405 " (cutoff:3.500A) Processing helix chain 'G' and resid 420 through 435 Processing helix chain 'H' and resid 8 through 23 Processing helix chain 'H' and resid 27 through 33 removed outlier: 3.598A pdb=" N ALA H 32 " --> pdb=" O GLU H 28 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N LEU H 33 " --> pdb=" O GLU H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 62 through 73 removed outlier: 3.641A pdb=" N LEU H 72 " --> pdb=" O ARG H 68 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N LYS H 73 " --> pdb=" O ILE H 69 " (cutoff:3.500A) Processing helix chain 'H' and resid 78 through 80 No H-bonds generated for 'chain 'H' and resid 78 through 80' Processing sheet with id= A, first strand: chain 'B' and resid 19 through 21 Processing sheet with id= B, first strand: chain 'B' and resid 97 through 99 removed outlier: 4.353A pdb=" N ASP B 57 " --> pdb=" O ARG B 72 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'B' and resid 103 through 105 Processing sheet with id= D, first strand: chain 'B' and resid 148 through 151 removed outlier: 3.844A pdb=" N GLY B 47 " --> pdb=" O ILE B 155 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N VAL B 157 " --> pdb=" O TYR B 45 " (cutoff:3.500A) removed outlier: 5.776A pdb=" N TYR B 45 " --> pdb=" O VAL B 157 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'B' and resid 189 through 191 Processing sheet with id= F, first strand: chain 'B' and resid 196 through 200 removed outlier: 3.803A pdb=" N ARG B 338 " --> pdb=" O SER B 335 " (cutoff:3.500A) removed outlier: 5.937A pdb=" N LEU B 340 " --> pdb=" O PRO B 333 " (cutoff:3.500A) removed outlier: 7.012A pdb=" N GLU B 342 " --> pdb=" O VAL B 331 " (cutoff:3.500A) removed outlier: 5.606A pdb=" N VAL B 331 " --> pdb=" O GLU B 342 " (cutoff:3.500A) removed outlier: 7.137A pdb=" N TRP B 344 " --> pdb=" O ARG B 329 " (cutoff:3.500A) removed outlier: 5.616A pdb=" N ARG B 329 " --> pdb=" O TRP B 344 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ALA B 327 " --> pdb=" O LYS B 322 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ASN B 312 " --> pdb=" O THR B 273 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'A' and resid 56 through 60 removed outlier: 6.414A pdb=" N VAL A 42 " --> pdb=" O HIS A 57 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N TYR A 59 " --> pdb=" O TYR A 40 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N TYR A 40 " --> pdb=" O TYR A 59 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE A 39 " --> pdb=" O THR A 142 " (cutoff:3.500A) removed outlier: 5.621A pdb=" N LEU A 148 " --> pdb=" O PRO A 43 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N HIS A 131 " --> pdb=" O THR A 142 " (cutoff:3.500A) removed outlier: 4.663A pdb=" N LYS A 144 " --> pdb=" O PHE A 129 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N PHE A 129 " --> pdb=" O LYS A 144 " (cutoff:3.500A) removed outlier: 4.634A pdb=" N VAL A 146 " --> pdb=" O THR A 127 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N THR A 127 " --> pdb=" O VAL A 146 " (cutoff:3.500A) removed outlier: 5.117A pdb=" N LEU A 148 " --> pdb=" O VAL A 125 " (cutoff:3.500A) removed outlier: 7.665A pdb=" N VAL A 125 " --> pdb=" O LEU A 148 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'A' and resid 94 through 99 removed outlier: 6.749A pdb=" N VAL A 106 " --> pdb=" O GLU A 96 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N PHE A 98 " --> pdb=" O ARG A 104 " (cutoff:3.500A) removed outlier: 7.126A pdb=" N ARG A 104 " --> pdb=" O PHE A 98 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'D' and resid 19 through 21 Processing sheet with id= J, first strand: chain 'D' and resid 97 through 99 removed outlier: 4.344A pdb=" N ASP D 57 " --> pdb=" O ARG D 72 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'D' and resid 103 through 105 Processing sheet with id= L, first strand: chain 'D' and resid 148 through 151 removed outlier: 3.843A pdb=" N GLY D 47 " --> pdb=" O ILE D 155 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N VAL D 157 " --> pdb=" O TYR D 45 " (cutoff:3.500A) removed outlier: 5.795A pdb=" N TYR D 45 " --> pdb=" O VAL D 157 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'D' and resid 189 through 191 Processing sheet with id= N, first strand: chain 'D' and resid 195 through 200 removed outlier: 3.868A pdb=" N ALA D 327 " --> pdb=" O LYS D 322 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ASN D 312 " --> pdb=" O THR D 273 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'E' and resid 56 through 60 removed outlier: 6.405A pdb=" N VAL E 42 " --> pdb=" O HIS E 57 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N TYR E 59 " --> pdb=" O TYR E 40 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N TYR E 40 " --> pdb=" O TYR E 59 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N PHE E 39 " --> pdb=" O THR E 142 " (cutoff:3.500A) removed outlier: 5.609A pdb=" N LEU E 148 " --> pdb=" O PRO E 43 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N HIS E 131 " --> pdb=" O THR E 142 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N LYS E 144 " --> pdb=" O PHE E 129 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N PHE E 129 " --> pdb=" O LYS E 144 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N VAL E 146 " --> pdb=" O THR E 127 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N THR E 127 " --> pdb=" O VAL E 146 " (cutoff:3.500A) removed outlier: 5.177A pdb=" N LEU E 148 " --> pdb=" O VAL E 125 " (cutoff:3.500A) removed outlier: 7.709A pdb=" N VAL E 125 " --> pdb=" O LEU E 148 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'E' and resid 94 through 99 removed outlier: 6.651A pdb=" N VAL E 106 " --> pdb=" O GLU E 96 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N PHE E 98 " --> pdb=" O ARG E 104 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N ARG E 104 " --> pdb=" O PHE E 98 " (cutoff:3.500A) Processing sheet with id= Q, first strand: chain 'G' and resid 19 through 21 Processing sheet with id= R, first strand: chain 'G' and resid 97 through 99 removed outlier: 4.361A pdb=" N ASP G 57 " --> pdb=" O ARG G 72 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'G' and resid 103 through 105 Processing sheet with id= T, first strand: chain 'G' and resid 148 through 151 removed outlier: 3.871A pdb=" N GLY G 47 " --> pdb=" O ILE G 155 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N VAL G 157 " --> pdb=" O TYR G 45 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N TYR G 45 " --> pdb=" O VAL G 157 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'G' and resid 189 through 191 Processing sheet with id= V, first strand: chain 'G' and resid 196 through 200 removed outlier: 3.778A pdb=" N ARG G 338 " --> pdb=" O SER G 335 " (cutoff:3.500A) removed outlier: 5.925A pdb=" N LEU G 340 " --> pdb=" O PRO G 333 " (cutoff:3.500A) removed outlier: 7.044A pdb=" N GLU G 342 " --> pdb=" O VAL G 331 " (cutoff:3.500A) removed outlier: 5.629A pdb=" N VAL G 331 " --> pdb=" O GLU G 342 " (cutoff:3.500A) removed outlier: 7.181A pdb=" N TRP G 344 " --> pdb=" O ARG G 329 " (cutoff:3.500A) removed outlier: 5.636A pdb=" N ARG G 329 " --> pdb=" O TRP G 344 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ALA G 327 " --> pdb=" O LYS G 322 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N ASN G 312 " --> pdb=" O THR G 273 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'H' and resid 56 through 60 removed outlier: 6.394A pdb=" N VAL H 42 " --> pdb=" O HIS H 57 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N TYR H 59 " --> pdb=" O TYR H 40 " (cutoff:3.500A) removed outlier: 6.202A pdb=" N TYR H 40 " --> pdb=" O TYR H 59 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N PHE H 39 " --> pdb=" O THR H 142 " (cutoff:3.500A) removed outlier: 5.594A pdb=" N LEU H 148 " --> pdb=" O PRO H 43 " (cutoff:3.500A) removed outlier: 6.846A pdb=" N HIS H 131 " --> pdb=" O THR H 142 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N LYS H 144 " --> pdb=" O PHE H 129 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N PHE H 129 " --> pdb=" O LYS H 144 " (cutoff:3.500A) removed outlier: 4.645A pdb=" N VAL H 146 " --> pdb=" O THR H 127 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N THR H 127 " --> pdb=" O VAL H 146 " (cutoff:3.500A) removed outlier: 5.174A pdb=" N LEU H 148 " --> pdb=" O VAL H 125 " (cutoff:3.500A) removed outlier: 7.729A pdb=" N VAL H 125 " --> pdb=" O LEU H 148 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'H' and resid 94 through 99 removed outlier: 6.689A pdb=" N VAL H 106 " --> pdb=" O GLU H 96 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N PHE H 98 " --> pdb=" O ARG H 104 " (cutoff:3.500A) removed outlier: 7.194A pdb=" N ARG H 104 " --> pdb=" O PHE H 98 " (cutoff:3.500A) 546 hydrogen bonds defined for protein. 1446 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: 4.76 Time building geometry restraints manager: 5.56 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.42: 6505 1.42 - 1.62: 8099 1.62 - 1.81: 137 1.81 - 2.01: 1 2.01 - 2.20: 12 Bond restraints: 14754 Sorted by residual: bond pdb=" N IAC B 502 " pdb=" C IAC B 502 " ideal model delta sigma weight residual 1.363 1.331 0.032 2.00e-02 2.50e+03 2.62e+00 bond pdb=" N IAC D 502 " pdb=" C IAC D 502 " ideal model delta sigma weight residual 1.363 1.331 0.032 2.00e-02 2.50e+03 2.57e+00 bond pdb=" C7 IAC B 502 " pdb=" C8 IAC B 502 " ideal model delta sigma weight residual 1.366 1.397 -0.031 2.00e-02 2.50e+03 2.45e+00 bond pdb=" N IAC G 502 " pdb=" C IAC G 502 " ideal model delta sigma weight residual 1.363 1.332 0.031 2.00e-02 2.50e+03 2.43e+00 bond pdb=" C7 IAC D 502 " pdb=" C8 IAC D 502 " ideal model delta sigma weight residual 1.366 1.396 -0.030 2.00e-02 2.50e+03 2.32e+00 ... (remaining 14749 not shown) Histogram of bond angle deviations from ideal: 75.50 - 87.59: 6 87.59 - 99.68: 1 99.68 - 111.77: 6892 111.77 - 123.86: 12604 123.86 - 135.95: 489 Bond angle restraints: 19992 Sorted by residual: angle pdb=" CB MET D 215 " pdb=" CG MET D 215 " pdb=" SD MET D 215 " ideal model delta sigma weight residual 112.70 124.81 -12.11 3.00e+00 1.11e-01 1.63e+01 angle pdb=" N ILE G 325 " pdb=" CA ILE G 325 " pdb=" C ILE G 325 " ideal model delta sigma weight residual 113.42 108.99 4.43 1.17e+00 7.31e-01 1.44e+01 angle pdb=" N ILE B 325 " pdb=" CA ILE B 325 " pdb=" C ILE B 325 " ideal model delta sigma weight residual 113.42 108.99 4.43 1.17e+00 7.31e-01 1.43e+01 angle pdb=" N ILE D 325 " pdb=" CA ILE D 325 " pdb=" C ILE D 325 " ideal model delta sigma weight residual 113.42 109.04 4.38 1.17e+00 7.31e-01 1.40e+01 angle pdb=" C HIS B 276 " pdb=" N PHE B 277 " pdb=" CA PHE B 277 " ideal model delta sigma weight residual 121.54 128.65 -7.11 1.91e+00 2.74e-01 1.38e+01 ... (remaining 19987 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.96: 7529 16.96 - 33.91: 892 33.91 - 50.87: 235 50.87 - 67.82: 57 67.82 - 84.78: 23 Dihedral angle restraints: 8736 sinusoidal: 3567 harmonic: 5169 Sorted by residual: dihedral pdb=" CA LEU E 90 " pdb=" C LEU E 90 " pdb=" N GLN E 91 " pdb=" CA GLN E 91 " ideal model delta harmonic sigma weight residual 180.00 160.25 19.75 0 5.00e+00 4.00e-02 1.56e+01 dihedral pdb=" CA LEU A 90 " pdb=" C LEU A 90 " pdb=" N GLN A 91 " pdb=" CA GLN A 91 " ideal model delta harmonic sigma weight residual 180.00 160.30 19.70 0 5.00e+00 4.00e-02 1.55e+01 dihedral pdb=" CA LEU H 90 " pdb=" C LEU H 90 " pdb=" N GLN H 91 " pdb=" CA GLN H 91 " ideal model delta harmonic sigma weight residual 180.00 160.42 19.58 0 5.00e+00 4.00e-02 1.53e+01 ... (remaining 8733 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.030: 1254 0.030 - 0.060: 527 0.060 - 0.091: 174 0.091 - 0.121: 108 0.121 - 0.151: 19 Chirality restraints: 2082 Sorted by residual: chirality pdb=" CA HIS D 216 " pdb=" N HIS D 216 " pdb=" C HIS D 216 " pdb=" CB HIS D 216 " both_signs ideal model delta sigma weight residual False 2.51 2.36 0.15 2.00e-01 2.50e+01 5.69e-01 chirality pdb=" CA ILE G 263 " pdb=" N ILE G 263 " pdb=" C ILE G 263 " pdb=" CB ILE G 263 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.14 2.00e-01 2.50e+01 5.09e-01 chirality pdb=" CA HIS B 216 " pdb=" N HIS B 216 " pdb=" C HIS B 216 " pdb=" CB HIS B 216 " both_signs ideal model delta sigma weight residual False 2.51 2.37 0.14 2.00e-01 2.50e+01 4.63e-01 ... (remaining 2079 not shown) Planarity restraints: 2634 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CG GLU E 101 " 0.011 2.00e-02 2.50e+03 2.32e-02 5.38e+00 pdb=" CD GLU E 101 " -0.040 2.00e-02 2.50e+03 pdb=" OE1 GLU E 101 " 0.015 2.00e-02 2.50e+03 pdb=" OE2 GLU E 101 " 0.014 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE B 277 " -0.011 2.00e-02 2.50e+03 1.73e-02 5.23e+00 pdb=" CG PHE B 277 " 0.039 2.00e-02 2.50e+03 pdb=" CD1 PHE B 277 " -0.015 2.00e-02 2.50e+03 pdb=" CD2 PHE B 277 " -0.014 2.00e-02 2.50e+03 pdb=" CE1 PHE B 277 " 0.001 2.00e-02 2.50e+03 pdb=" CE2 PHE B 277 " -0.000 2.00e-02 2.50e+03 pdb=" CZ PHE B 277 " 0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLU H 101 " -0.010 2.00e-02 2.50e+03 2.01e-02 4.02e+00 pdb=" CD GLU H 101 " 0.035 2.00e-02 2.50e+03 pdb=" OE1 GLU H 101 " -0.013 2.00e-02 2.50e+03 pdb=" OE2 GLU H 101 " -0.012 2.00e-02 2.50e+03 ... (remaining 2631 not shown) Histogram of nonbonded interaction distances: 2.04 - 2.61: 179 2.61 - 3.19: 11653 3.19 - 3.76: 22062 3.76 - 4.33: 32380 4.33 - 4.90: 53797 Nonbonded interactions: 120071 Sorted by model distance: nonbonded pdb=" OD2 ASP B 377 " pdb="FE FE B 503 " model vdw 2.043 2.260 nonbonded pdb=" OD2 ASP D 377 " pdb="FE FE D 503 " model vdw 2.043 2.260 nonbonded pdb=" OD2 ASP G 377 " pdb="FE FE G 503 " model vdw 2.043 2.260 nonbonded pdb=" OD1 ASP G 377 " pdb="FE FE G 503 " model vdw 2.055 2.260 nonbonded pdb=" OD1 ASP B 377 " pdb="FE FE B 503 " model vdw 2.058 2.260 ... (remaining 120066 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 'E' selection = chain 'H' } ncs_group { reference = (chain 'B' and (resid 3 through 229 or resid 231 through 437 or resid 501 throug \ h 503)) selection = (chain 'D' and (resid 3 through 229 or resid 231 through 437 or resid 501 throug \ h 503)) selection = (chain 'G' and (resid 3 through 229 or resid 231 through 437 or resid 501 throug \ h 503)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.46 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.910 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: 3.140 Check model and map are aligned: 0.230 Set scattering table: 0.150 Process input model: 49.780 Find NCS groups from input model: 0.940 Set up NCS constraints: 0.110 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:12.290 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 67.560 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8383 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 : 0.003 0.044 14754 Z= 0.208 Angle : 0.588 12.109 19992 Z= 0.320 Chirality : 0.043 0.151 2082 Planarity : 0.005 0.043 2634 Dihedral : 16.316 84.781 5412 Min Nonbonded Distance : 2.043 Molprobity Statistics. All-atom Clashscore : 5.51 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.00 % Favored : 96.88 % Rotamer: Outliers : 1.52 % Allowed : 21.54 % Favored : 76.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.43 (0.20), residues: 1773 helix: 0.78 (0.23), residues: 549 sheet: 0.66 (0.29), residues: 309 loop : -0.05 (0.21), residues: 915 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP D 429 HIS 0.004 0.001 HIS B 216 PHE 0.039 0.001 PHE B 277 TYR 0.013 0.001 TYR G 426 ARG 0.004 0.000 ARG D 146 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3546 Ramachandran restraints generated. 1773 Oldfield, 0 Emsley, 1773 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3546 Ramachandran restraints generated. 1773 Oldfield, 0 Emsley, 1773 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 189 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 166 time to evaluate : 1.672 Fit side-chains REVERT: B 437 MET cc_start: 0.7673 (mmt) cc_final: 0.7446 (mmt) REVERT: D 209 GLU cc_start: 0.8196 (OUTLIER) cc_final: 0.7984 (mt-10) REVERT: D 255 TYR cc_start: 0.8111 (m-10) cc_final: 0.7725 (m-10) outliers start: 23 outliers final: 21 residues processed: 188 average time/residue: 1.4700 time to fit residues: 299.8059 Evaluate side-chains 184 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 162 time to evaluate : 1.686 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 17 ASP Chi-restraints excluded: chain B residue 35 GLN Chi-restraints excluded: chain B residue 42 THR Chi-restraints excluded: chain B residue 275 VAL Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain A residue 7 THR Chi-restraints excluded: chain A residue 79 SER Chi-restraints excluded: chain A residue 116 SER Chi-restraints excluded: chain A residue 136 ASP Chi-restraints excluded: chain D residue 9 ASP Chi-restraints excluded: chain D residue 17 ASP Chi-restraints excluded: chain D residue 168 ASP Chi-restraints excluded: chain D residue 209 GLU Chi-restraints excluded: chain D residue 275 VAL Chi-restraints excluded: chain D residue 436 THR Chi-restraints excluded: chain E residue 7 THR Chi-restraints excluded: chain E residue 116 SER Chi-restraints excluded: chain G residue 9 ASP Chi-restraints excluded: chain G residue 35 GLN Chi-restraints excluded: chain G residue 263 ILE Chi-restraints excluded: chain G residue 436 THR Chi-restraints excluded: chain H residue 116 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 174 random chunks: chunk 146 optimal weight: 8.9990 chunk 131 optimal weight: 0.9990 chunk 73 optimal weight: 7.9990 chunk 45 optimal weight: 5.9990 chunk 88 optimal weight: 9.9990 chunk 70 optimal weight: 0.9980 chunk 136 optimal weight: 4.9990 chunk 52 optimal weight: 0.0980 chunk 82 optimal weight: 4.9990 chunk 101 optimal weight: 3.9990 chunk 158 optimal weight: 0.9980 overall best weight: 1.4184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 304 GLN A 97 GLN E 97 GLN H 97 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8364 moved from start: 0.0485 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 14754 Z= 0.159 Angle : 0.492 7.732 19992 Z= 0.261 Chirality : 0.041 0.140 2082 Planarity : 0.004 0.042 2634 Dihedral : 5.562 57.073 2028 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 4.87 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.00 % Favored : 96.88 % Rotamer: Outliers : 1.91 % Allowed : 20.88 % Favored : 77.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.60 (0.20), residues: 1773 helix: 0.96 (0.23), residues: 552 sheet: 0.69 (0.29), residues: 309 loop : 0.06 (0.21), residues: 912 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP D 429 HIS 0.003 0.001 HIS G 216 PHE 0.030 0.001 PHE B 277 TYR 0.008 0.001 TYR B 45 ARG 0.003 0.000 ARG G 146 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3546 Ramachandran restraints generated. 1773 Oldfield, 0 Emsley, 1773 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3546 Ramachandran restraints generated. 1773 Oldfield, 0 Emsley, 1773 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 208 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 179 time to evaluate : 1.717 Fit side-chains REVERT: B 277 PHE cc_start: 0.7407 (OUTLIER) cc_final: 0.6905 (p90) REVERT: B 437 MET cc_start: 0.7700 (mmt) cc_final: 0.7338 (mmt) REVERT: D 180 MET cc_start: 0.8740 (OUTLIER) cc_final: 0.8130 (ttp) REVERT: D 210 ASN cc_start: 0.8529 (t0) cc_final: 0.8196 (t0) REVERT: G 19 ARG cc_start: 0.8415 (OUTLIER) cc_final: 0.7298 (ptt-90) REVERT: G 255 TYR cc_start: 0.7925 (m-80) cc_final: 0.7685 (m-80) REVERT: G 422 MET cc_start: 0.7534 (OUTLIER) cc_final: 0.6141 (mmt) outliers start: 29 outliers final: 7 residues processed: 196 average time/residue: 1.4699 time to fit residues: 313.0166 Evaluate side-chains 178 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 167 time to evaluate : 1.680 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 277 PHE Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain D residue 9 ASP Chi-restraints excluded: chain D residue 168 ASP Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 209 GLU Chi-restraints excluded: chain D residue 361 MET Chi-restraints excluded: chain E residue 136 ASP Chi-restraints excluded: chain E residue 141 MET Chi-restraints excluded: chain G residue 19 ARG Chi-restraints excluded: chain G residue 422 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 174 random chunks: chunk 87 optimal weight: 0.9990 chunk 49 optimal weight: 7.9990 chunk 131 optimal weight: 3.9990 chunk 107 optimal weight: 7.9990 chunk 43 optimal weight: 1.9990 chunk 158 optimal weight: 0.9990 chunk 171 optimal weight: 7.9990 chunk 140 optimal weight: 5.9990 chunk 156 optimal weight: 8.9990 chunk 53 optimal weight: 7.9990 chunk 126 optimal weight: 0.9990 overall best weight: 1.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 304 GLN A 97 GLN E 97 GLN H 97 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8374 moved from start: 0.0523 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 14754 Z= 0.185 Angle : 0.504 8.930 19992 Z= 0.267 Chirality : 0.042 0.146 2082 Planarity : 0.004 0.048 2634 Dihedral : 5.010 58.797 2001 Min Nonbonded Distance : 2.044 Molprobity Statistics. All-atom Clashscore : 4.87 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.06 % Favored : 96.83 % Rotamer: Outliers : 2.44 % Allowed : 20.42 % Favored : 77.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.61 (0.20), residues: 1773 helix: 0.94 (0.23), residues: 552 sheet: 0.69 (0.28), residues: 309 loop : 0.08 (0.21), residues: 912 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP D 429 HIS 0.003 0.001 HIS A 112 PHE 0.030 0.001 PHE B 277 TYR 0.009 0.001 TYR B 45 ARG 0.004 0.000 ARG D 146 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3546 Ramachandran restraints generated. 1773 Oldfield, 0 Emsley, 1773 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3546 Ramachandran restraints generated. 1773 Oldfield, 0 Emsley, 1773 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 209 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 172 time to evaluate : 1.768 Fit side-chains REVERT: B 422 MET cc_start: 0.7522 (OUTLIER) cc_final: 0.7094 (mmt) REVERT: A 18 GLU cc_start: 0.8459 (OUTLIER) cc_final: 0.8254 (tt0) REVERT: D 52 LEU cc_start: 0.8626 (OUTLIER) cc_final: 0.8421 (pp) REVERT: D 180 MET cc_start: 0.8773 (OUTLIER) cc_final: 0.8193 (ttp) REVERT: D 210 ASN cc_start: 0.8632 (t0) cc_final: 0.8323 (t0) REVERT: G 19 ARG cc_start: 0.8421 (OUTLIER) cc_final: 0.7340 (ptt-90) REVERT: G 308 MET cc_start: 0.7413 (OUTLIER) cc_final: 0.7161 (ttt) REVERT: H 159 GLN cc_start: 0.9206 (OUTLIER) cc_final: 0.8996 (mt0) outliers start: 37 outliers final: 8 residues processed: 193 average time/residue: 1.5354 time to fit residues: 320.3769 Evaluate side-chains 183 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 168 time to evaluate : 1.722 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 422 MET Chi-restraints excluded: chain A residue 18 GLU Chi-restraints excluded: chain A residue 136 ASP Chi-restraints excluded: chain D residue 52 LEU Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 267 ASP Chi-restraints excluded: chain D residue 361 MET Chi-restraints excluded: chain E residue 136 ASP Chi-restraints excluded: chain E residue 141 MET Chi-restraints excluded: chain G residue 9 ASP Chi-restraints excluded: chain G residue 19 ARG Chi-restraints excluded: chain G residue 275 VAL Chi-restraints excluded: chain G residue 308 MET Chi-restraints excluded: chain H residue 159 GLN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 174 random chunks: chunk 156 optimal weight: 9.9990 chunk 119 optimal weight: 10.0000 chunk 82 optimal weight: 1.9990 chunk 17 optimal weight: 6.9990 chunk 75 optimal weight: 8.9990 chunk 106 optimal weight: 1.9990 chunk 158 optimal weight: 2.9990 chunk 168 optimal weight: 7.9990 chunk 150 optimal weight: 4.9990 chunk 45 optimal weight: 3.9990 chunk 140 optimal weight: 1.9990 overall best weight: 2.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 304 GLN A 97 GLN E 97 GLN H 97 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8393 moved from start: 0.0510 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 14754 Z= 0.240 Angle : 0.532 9.981 19992 Z= 0.282 Chirality : 0.043 0.156 2082 Planarity : 0.004 0.048 2634 Dihedral : 4.645 35.800 1994 Min Nonbonded Distance : 2.025 Molprobity Statistics. All-atom Clashscore : 4.91 Ramachandran Plot: Outliers : 0.17 % Allowed : 3.29 % Favored : 96.54 % Rotamer: Outliers : 2.64 % Allowed : 20.55 % Favored : 76.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.50 (0.20), residues: 1773 helix: 0.87 (0.23), residues: 549 sheet: 0.31 (0.28), residues: 339 loop : 0.14 (0.22), residues: 885 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP D 429 HIS 0.004 0.001 HIS A 112 PHE 0.033 0.002 PHE B 277 TYR 0.013 0.001 TYR D 426 ARG 0.004 0.000 ARG G 146 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3546 Ramachandran restraints generated. 1773 Oldfield, 0 Emsley, 1773 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3546 Ramachandran restraints generated. 1773 Oldfield, 0 Emsley, 1773 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 208 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 168 time to evaluate : 1.759 Fit side-chains REVERT: B 422 MET cc_start: 0.7513 (OUTLIER) cc_final: 0.7120 (mmt) REVERT: A 18 GLU cc_start: 0.8426 (OUTLIER) cc_final: 0.8217 (tt0) REVERT: A 120 GLU cc_start: 0.8190 (OUTLIER) cc_final: 0.7886 (mm-30) REVERT: D 52 LEU cc_start: 0.8635 (OUTLIER) cc_final: 0.8408 (pp) REVERT: D 180 MET cc_start: 0.8793 (OUTLIER) cc_final: 0.8218 (ttp) REVERT: D 210 ASN cc_start: 0.8622 (t0) cc_final: 0.8318 (t0) REVERT: G 19 ARG cc_start: 0.8399 (OUTLIER) cc_final: 0.7253 (ptt-90) REVERT: G 308 MET cc_start: 0.7437 (OUTLIER) cc_final: 0.7149 (ttt) outliers start: 40 outliers final: 14 residues processed: 193 average time/residue: 1.5185 time to fit residues: 317.3176 Evaluate side-chains 189 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 168 time to evaluate : 1.632 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 275 VAL Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 422 MET Chi-restraints excluded: chain A residue 18 GLU Chi-restraints excluded: chain A residue 116 SER Chi-restraints excluded: chain A residue 120 GLU Chi-restraints excluded: chain A residue 136 ASP Chi-restraints excluded: chain D residue 52 LEU Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 263 ILE Chi-restraints excluded: chain D residue 267 ASP Chi-restraints excluded: chain D residue 361 MET Chi-restraints excluded: chain E residue 116 SER Chi-restraints excluded: chain E residue 136 ASP Chi-restraints excluded: chain E residue 141 MET Chi-restraints excluded: chain G residue 19 ARG Chi-restraints excluded: chain G residue 263 ILE Chi-restraints excluded: chain G residue 267 ASP Chi-restraints excluded: chain G residue 275 VAL Chi-restraints excluded: chain G residue 308 MET Chi-restraints excluded: chain H residue 116 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 174 random chunks: chunk 95 optimal weight: 5.9990 chunk 2 optimal weight: 4.9990 chunk 125 optimal weight: 8.9990 chunk 69 optimal weight: 0.0970 chunk 143 optimal weight: 2.9990 chunk 116 optimal weight: 10.0000 chunk 0 optimal weight: 10.0000 chunk 85 optimal weight: 9.9990 chunk 150 optimal weight: 6.9990 chunk 42 optimal weight: 0.9980 chunk 56 optimal weight: 7.9990 overall best weight: 3.0184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 304 GLN A 97 GLN E 97 GLN H 97 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8403 moved from start: 0.0480 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 14754 Z= 0.273 Angle : 0.552 10.976 19992 Z= 0.293 Chirality : 0.044 0.172 2082 Planarity : 0.005 0.048 2634 Dihedral : 4.748 35.713 1994 Min Nonbonded Distance : 2.016 Molprobity Statistics. All-atom Clashscore : 5.19 Ramachandran Plot: Outliers : 0.17 % Allowed : 3.17 % Favored : 96.66 % Rotamer: Outliers : 2.31 % Allowed : 20.88 % Favored : 76.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.43 (0.20), residues: 1773 helix: 0.79 (0.23), residues: 549 sheet: 0.27 (0.28), residues: 339 loop : 0.10 (0.21), residues: 885 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP D 429 HIS 0.004 0.001 HIS G 311 PHE 0.034 0.002 PHE B 277 TYR 0.015 0.001 TYR D 426 ARG 0.004 0.000 ARG D 146 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3546 Ramachandran restraints generated. 1773 Oldfield, 0 Emsley, 1773 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3546 Ramachandran restraints generated. 1773 Oldfield, 0 Emsley, 1773 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 202 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 167 time to evaluate : 1.803 Fit side-chains REVERT: B 422 MET cc_start: 0.7527 (OUTLIER) cc_final: 0.7124 (mmt) REVERT: A 120 GLU cc_start: 0.8200 (OUTLIER) cc_final: 0.7909 (mm-30) REVERT: D 19 ARG cc_start: 0.8347 (OUTLIER) cc_final: 0.7203 (ptt-90) REVERT: D 52 LEU cc_start: 0.8633 (OUTLIER) cc_final: 0.8419 (pp) REVERT: D 180 MET cc_start: 0.8807 (OUTLIER) cc_final: 0.8239 (ttp) REVERT: G 19 ARG cc_start: 0.8398 (OUTLIER) cc_final: 0.7281 (ptt-90) REVERT: G 308 MET cc_start: 0.7351 (OUTLIER) cc_final: 0.7006 (ttt) outliers start: 35 outliers final: 17 residues processed: 186 average time/residue: 1.5962 time to fit residues: 321.0412 Evaluate side-chains 189 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 165 time to evaluate : 1.754 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 275 VAL Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 422 MET Chi-restraints excluded: chain A residue 116 SER Chi-restraints excluded: chain A residue 120 GLU Chi-restraints excluded: chain A residue 136 ASP Chi-restraints excluded: chain D residue 19 ARG Chi-restraints excluded: chain D residue 52 LEU Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 263 ILE Chi-restraints excluded: chain D residue 267 ASP Chi-restraints excluded: chain D residue 361 MET Chi-restraints excluded: chain D residue 384 MET Chi-restraints excluded: chain E residue 116 SER Chi-restraints excluded: chain E residue 136 ASP Chi-restraints excluded: chain E residue 141 MET Chi-restraints excluded: chain G residue 9 ASP Chi-restraints excluded: chain G residue 19 ARG Chi-restraints excluded: chain G residue 263 ILE Chi-restraints excluded: chain G residue 267 ASP Chi-restraints excluded: chain G residue 275 VAL Chi-restraints excluded: chain G residue 308 MET Chi-restraints excluded: chain H residue 116 SER Chi-restraints excluded: chain H residue 136 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 174 random chunks: chunk 151 optimal weight: 3.9990 chunk 33 optimal weight: 1.9990 chunk 98 optimal weight: 0.9980 chunk 41 optimal weight: 10.0000 chunk 168 optimal weight: 0.2980 chunk 139 optimal weight: 7.9990 chunk 77 optimal weight: 7.9990 chunk 13 optimal weight: 6.9990 chunk 55 optimal weight: 6.9990 chunk 88 optimal weight: 9.9990 chunk 162 optimal weight: 6.9990 overall best weight: 2.8586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 304 GLN A 97 GLN E 97 GLN H 97 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8401 moved from start: 0.0499 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 14754 Z= 0.259 Angle : 0.546 11.571 19992 Z= 0.290 Chirality : 0.044 0.160 2082 Planarity : 0.005 0.047 2634 Dihedral : 4.747 35.765 1994 Min Nonbonded Distance : 2.026 Molprobity Statistics. All-atom Clashscore : 5.44 Ramachandran Plot: Outliers : 0.17 % Allowed : 3.12 % Favored : 96.71 % Rotamer: Outliers : 2.37 % Allowed : 20.75 % Favored : 76.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.39 (0.20), residues: 1773 helix: 0.72 (0.23), residues: 555 sheet: 0.27 (0.28), residues: 339 loop : 0.10 (0.22), residues: 879 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP D 429 HIS 0.004 0.001 HIS A 112 PHE 0.035 0.002 PHE B 277 TYR 0.014 0.001 TYR D 426 ARG 0.004 0.000 ARG D 146 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3546 Ramachandran restraints generated. 1773 Oldfield, 0 Emsley, 1773 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3546 Ramachandran restraints generated. 1773 Oldfield, 0 Emsley, 1773 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 204 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 168 time to evaluate : 1.815 Fit side-chains REVERT: B 422 MET cc_start: 0.7533 (OUTLIER) cc_final: 0.7127 (mmt) REVERT: A 120 GLU cc_start: 0.8198 (OUTLIER) cc_final: 0.7886 (mm-30) REVERT: D 19 ARG cc_start: 0.8347 (OUTLIER) cc_final: 0.7202 (ptt-90) REVERT: D 52 LEU cc_start: 0.8642 (OUTLIER) cc_final: 0.8425 (pp) REVERT: D 180 MET cc_start: 0.8809 (OUTLIER) cc_final: 0.8220 (ttp) REVERT: D 437 MET cc_start: 0.7252 (OUTLIER) cc_final: 0.6541 (mmm) REVERT: G 19 ARG cc_start: 0.8399 (OUTLIER) cc_final: 0.7279 (ptt-90) REVERT: G 308 MET cc_start: 0.7331 (OUTLIER) cc_final: 0.6987 (ttt) REVERT: G 422 MET cc_start: 0.7641 (OUTLIER) cc_final: 0.6337 (mmt) outliers start: 36 outliers final: 21 residues processed: 190 average time/residue: 1.4984 time to fit residues: 308.3981 Evaluate side-chains 194 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 164 time to evaluate : 1.711 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 275 VAL Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 422 MET Chi-restraints excluded: chain A residue 116 SER Chi-restraints excluded: chain A residue 120 GLU Chi-restraints excluded: chain A residue 136 ASP Chi-restraints excluded: chain D residue 19 ARG Chi-restraints excluded: chain D residue 52 LEU Chi-restraints excluded: chain D residue 168 ASP Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 263 ILE Chi-restraints excluded: chain D residue 267 ASP Chi-restraints excluded: chain D residue 361 MET Chi-restraints excluded: chain D residue 384 MET Chi-restraints excluded: chain D residue 436 THR Chi-restraints excluded: chain D residue 437 MET Chi-restraints excluded: chain E residue 114 THR Chi-restraints excluded: chain E residue 116 SER Chi-restraints excluded: chain E residue 136 ASP Chi-restraints excluded: chain E residue 141 MET Chi-restraints excluded: chain G residue 9 ASP Chi-restraints excluded: chain G residue 19 ARG Chi-restraints excluded: chain G residue 263 ILE Chi-restraints excluded: chain G residue 267 ASP Chi-restraints excluded: chain G residue 275 VAL Chi-restraints excluded: chain G residue 308 MET Chi-restraints excluded: chain G residue 422 MET Chi-restraints excluded: chain G residue 436 THR Chi-restraints excluded: chain H residue 116 SER Chi-restraints excluded: chain H residue 141 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 174 random chunks: chunk 18 optimal weight: 9.9990 chunk 95 optimal weight: 6.9990 chunk 122 optimal weight: 2.9990 chunk 141 optimal weight: 10.0000 chunk 94 optimal weight: 7.9990 chunk 167 optimal weight: 0.8980 chunk 104 optimal weight: 7.9990 chunk 102 optimal weight: 0.0000 chunk 77 optimal weight: 1.9990 chunk 103 optimal weight: 1.9990 chunk 66 optimal weight: 6.9990 overall best weight: 1.5790 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 304 GLN A 97 GLN E 97 GLN H 97 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8371 moved from start: 0.0571 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 14754 Z= 0.170 Angle : 0.509 9.639 19992 Z= 0.269 Chirality : 0.042 0.146 2082 Planarity : 0.004 0.044 2634 Dihedral : 4.512 36.096 1994 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 5.51 Ramachandran Plot: Outliers : 0.17 % Allowed : 3.00 % Favored : 96.83 % Rotamer: Outliers : 2.17 % Allowed : 21.28 % Favored : 76.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.61 (0.20), residues: 1773 helix: 0.86 (0.23), residues: 555 sheet: 0.69 (0.28), residues: 309 loop : 0.14 (0.21), residues: 909 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP D 429 HIS 0.003 0.001 HIS B 216 PHE 0.032 0.001 PHE B 277 TYR 0.009 0.001 TYR B 45 ARG 0.004 0.000 ARG D 146 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3546 Ramachandran restraints generated. 1773 Oldfield, 0 Emsley, 1773 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3546 Ramachandran restraints generated. 1773 Oldfield, 0 Emsley, 1773 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 210 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 177 time to evaluate : 1.741 Fit side-chains REVERT: B 422 MET cc_start: 0.7507 (OUTLIER) cc_final: 0.7026 (mmt) REVERT: A 120 GLU cc_start: 0.8212 (OUTLIER) cc_final: 0.7887 (mm-30) REVERT: D 19 ARG cc_start: 0.8334 (OUTLIER) cc_final: 0.7183 (ptt-90) REVERT: D 180 MET cc_start: 0.8737 (OUTLIER) cc_final: 0.8136 (ttp) REVERT: D 210 ASN cc_start: 0.8550 (t0) cc_final: 0.8316 (t0) REVERT: G 209 GLU cc_start: 0.8329 (OUTLIER) cc_final: 0.8073 (mt-10) REVERT: G 308 MET cc_start: 0.7327 (OUTLIER) cc_final: 0.7073 (ttt) REVERT: G 422 MET cc_start: 0.7664 (OUTLIER) cc_final: 0.6358 (mmt) outliers start: 33 outliers final: 18 residues processed: 194 average time/residue: 1.4815 time to fit residues: 311.7506 Evaluate side-chains 190 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 165 time to evaluate : 1.856 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 275 VAL Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 422 MET Chi-restraints excluded: chain A residue 116 SER Chi-restraints excluded: chain A residue 120 GLU Chi-restraints excluded: chain A residue 136 ASP Chi-restraints excluded: chain D residue 19 ARG Chi-restraints excluded: chain D residue 168 ASP Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 267 ASP Chi-restraints excluded: chain D residue 361 MET Chi-restraints excluded: chain D residue 436 THR Chi-restraints excluded: chain E residue 114 THR Chi-restraints excluded: chain E residue 116 SER Chi-restraints excluded: chain E residue 136 ASP Chi-restraints excluded: chain E residue 141 MET Chi-restraints excluded: chain G residue 9 ASP Chi-restraints excluded: chain G residue 209 GLU Chi-restraints excluded: chain G residue 263 ILE Chi-restraints excluded: chain G residue 275 VAL Chi-restraints excluded: chain G residue 308 MET Chi-restraints excluded: chain G residue 422 MET Chi-restraints excluded: chain G residue 436 THR Chi-restraints excluded: chain H residue 116 SER Chi-restraints excluded: chain H residue 136 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 174 random chunks: chunk 100 optimal weight: 7.9990 chunk 50 optimal weight: 5.9990 chunk 32 optimal weight: 8.9990 chunk 106 optimal weight: 9.9990 chunk 114 optimal weight: 5.9990 chunk 82 optimal weight: 2.9990 chunk 15 optimal weight: 0.0020 chunk 131 optimal weight: 5.9990 chunk 152 optimal weight: 6.9990 chunk 160 optimal weight: 0.2980 chunk 146 optimal weight: 10.0000 overall best weight: 3.0594 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 304 GLN A 97 GLN E 97 GLN H 97 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8404 moved from start: 0.0561 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 14754 Z= 0.278 Angle : 0.564 9.439 19992 Z= 0.298 Chirality : 0.044 0.160 2082 Planarity : 0.005 0.045 2634 Dihedral : 4.744 35.757 1994 Min Nonbonded Distance : 2.003 Molprobity Statistics. All-atom Clashscore : 5.34 Ramachandran Plot: Outliers : 0.17 % Allowed : 3.29 % Favored : 96.54 % Rotamer: Outliers : 2.37 % Allowed : 21.61 % Favored : 76.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.44 (0.20), residues: 1773 helix: 0.70 (0.23), residues: 555 sheet: 0.53 (0.27), residues: 339 loop : 0.06 (0.22), residues: 879 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP D 429 HIS 0.005 0.001 HIS G 311 PHE 0.031 0.002 PHE B 277 TYR 0.017 0.001 TYR B 426 ARG 0.005 0.000 ARG D 146 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3546 Ramachandran restraints generated. 1773 Oldfield, 0 Emsley, 1773 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3546 Ramachandran restraints generated. 1773 Oldfield, 0 Emsley, 1773 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 204 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 168 time to evaluate : 1.689 Fit side-chains REVERT: B 422 MET cc_start: 0.7542 (OUTLIER) cc_final: 0.7143 (mmt) REVERT: A 120 GLU cc_start: 0.8190 (OUTLIER) cc_final: 0.7901 (mm-30) REVERT: D 19 ARG cc_start: 0.8347 (OUTLIER) cc_final: 0.7202 (ptt-90) REVERT: D 180 MET cc_start: 0.8811 (OUTLIER) cc_final: 0.8213 (ttp) REVERT: D 209 GLU cc_start: 0.8468 (OUTLIER) cc_final: 0.8097 (mt-10) REVERT: G 19 ARG cc_start: 0.8402 (OUTLIER) cc_final: 0.7301 (ptt-90) REVERT: G 422 MET cc_start: 0.7592 (OUTLIER) cc_final: 0.6342 (mmt) REVERT: H 49 GLU cc_start: 0.8079 (tp30) cc_final: 0.7774 (tp30) outliers start: 36 outliers final: 20 residues processed: 187 average time/residue: 1.5796 time to fit residues: 319.1398 Evaluate side-chains 192 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 165 time to evaluate : 1.833 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 275 VAL Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain B residue 422 MET Chi-restraints excluded: chain A residue 116 SER Chi-restraints excluded: chain A residue 120 GLU Chi-restraints excluded: chain A residue 136 ASP Chi-restraints excluded: chain D residue 19 ARG Chi-restraints excluded: chain D residue 168 ASP Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 209 GLU Chi-restraints excluded: chain D residue 263 ILE Chi-restraints excluded: chain D residue 267 ASP Chi-restraints excluded: chain D residue 361 MET Chi-restraints excluded: chain D residue 436 THR Chi-restraints excluded: chain E residue 114 THR Chi-restraints excluded: chain E residue 116 SER Chi-restraints excluded: chain E residue 136 ASP Chi-restraints excluded: chain E residue 141 MET Chi-restraints excluded: chain G residue 9 ASP Chi-restraints excluded: chain G residue 19 ARG Chi-restraints excluded: chain G residue 263 ILE Chi-restraints excluded: chain G residue 275 VAL Chi-restraints excluded: chain G residue 422 MET Chi-restraints excluded: chain G residue 436 THR Chi-restraints excluded: chain H residue 116 SER Chi-restraints excluded: chain H residue 136 ASP Chi-restraints excluded: chain H residue 141 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 174 random chunks: chunk 156 optimal weight: 0.0870 chunk 160 optimal weight: 5.9990 chunk 94 optimal weight: 5.9990 chunk 68 optimal weight: 0.9980 chunk 122 optimal weight: 0.9990 chunk 47 optimal weight: 5.9990 chunk 141 optimal weight: 10.0000 chunk 147 optimal weight: 7.9990 chunk 155 optimal weight: 8.9990 chunk 102 optimal weight: 0.0870 chunk 165 optimal weight: 8.9990 overall best weight: 1.6340 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 304 GLN A 97 GLN E 97 GLN H 97 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8371 moved from start: 0.0583 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 14754 Z= 0.176 Angle : 0.528 9.186 19992 Z= 0.277 Chirality : 0.042 0.177 2082 Planarity : 0.004 0.044 2634 Dihedral : 4.542 36.072 1994 Min Nonbonded Distance : 2.092 Molprobity Statistics. All-atom Clashscore : 5.62 Ramachandran Plot: Outliers : 0.17 % Allowed : 2.89 % Favored : 96.94 % Rotamer: Outliers : 1.91 % Allowed : 22.00 % Favored : 76.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.58 (0.20), residues: 1773 helix: 0.80 (0.23), residues: 555 sheet: 0.68 (0.28), residues: 309 loop : 0.14 (0.21), residues: 909 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP D 429 HIS 0.003 0.001 HIS B 216 PHE 0.029 0.001 PHE B 277 TYR 0.013 0.001 TYR B 426 ARG 0.004 0.000 ARG D 146 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3546 Ramachandran restraints generated. 1773 Oldfield, 0 Emsley, 1773 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3546 Ramachandran restraints generated. 1773 Oldfield, 0 Emsley, 1773 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 202 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 173 time to evaluate : 1.782 Fit side-chains REVERT: B 437 MET cc_start: 0.7633 (mmm) cc_final: 0.7274 (mmt) REVERT: A 120 GLU cc_start: 0.8239 (OUTLIER) cc_final: 0.7896 (mm-30) REVERT: D 19 ARG cc_start: 0.8339 (OUTLIER) cc_final: 0.7180 (ptt-90) REVERT: D 180 MET cc_start: 0.8737 (OUTLIER) cc_final: 0.8145 (ttp) REVERT: D 209 GLU cc_start: 0.8419 (OUTLIER) cc_final: 0.8068 (mt-10) REVERT: D 210 ASN cc_start: 0.8543 (t0) cc_final: 0.8283 (t0) REVERT: G 19 ARG cc_start: 0.8405 (OUTLIER) cc_final: 0.7319 (ptt-90) REVERT: H 49 GLU cc_start: 0.8067 (tp30) cc_final: 0.7755 (tp30) outliers start: 29 outliers final: 20 residues processed: 188 average time/residue: 1.4878 time to fit residues: 302.8126 Evaluate side-chains 191 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 166 time to evaluate : 1.682 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 275 VAL Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain A residue 116 SER Chi-restraints excluded: chain A residue 120 GLU Chi-restraints excluded: chain A residue 136 ASP Chi-restraints excluded: chain D residue 9 ASP Chi-restraints excluded: chain D residue 19 ARG Chi-restraints excluded: chain D residue 168 ASP Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 209 GLU Chi-restraints excluded: chain D residue 267 ASP Chi-restraints excluded: chain D residue 361 MET Chi-restraints excluded: chain D residue 436 THR Chi-restraints excluded: chain E residue 114 THR Chi-restraints excluded: chain E residue 116 SER Chi-restraints excluded: chain E residue 136 ASP Chi-restraints excluded: chain E residue 141 MET Chi-restraints excluded: chain G residue 9 ASP Chi-restraints excluded: chain G residue 19 ARG Chi-restraints excluded: chain G residue 263 ILE Chi-restraints excluded: chain G residue 275 VAL Chi-restraints excluded: chain G residue 436 THR Chi-restraints excluded: chain H residue 116 SER Chi-restraints excluded: chain H residue 136 ASP Chi-restraints excluded: chain H residue 141 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 174 random chunks: chunk 100 optimal weight: 5.9990 chunk 78 optimal weight: 1.9990 chunk 114 optimal weight: 6.9990 chunk 173 optimal weight: 8.9990 chunk 159 optimal weight: 0.9990 chunk 138 optimal weight: 7.9990 chunk 14 optimal weight: 4.9990 chunk 106 optimal weight: 9.9990 chunk 84 optimal weight: 9.9990 chunk 109 optimal weight: 3.9990 chunk 147 optimal weight: 5.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 304 GLN A 97 GLN E 97 GLN H 97 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8409 moved from start: 0.0605 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 14754 Z= 0.317 Angle : 0.591 13.217 19992 Z= 0.311 Chirality : 0.045 0.199 2082 Planarity : 0.005 0.044 2634 Dihedral : 4.800 35.630 1994 Min Nonbonded Distance : 1.983 Molprobity Statistics. All-atom Clashscore : 5.55 Ramachandran Plot: Outliers : 0.17 % Allowed : 3.51 % Favored : 96.32 % Rotamer: Outliers : 1.78 % Allowed : 22.40 % Favored : 75.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.38 (0.20), residues: 1773 helix: 0.63 (0.23), residues: 555 sheet: 0.51 (0.27), residues: 339 loop : 0.03 (0.22), residues: 879 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP D 429 HIS 0.005 0.001 HIS G 311 PHE 0.030 0.002 PHE B 277 TYR 0.012 0.002 TYR B 45 ARG 0.005 0.000 ARG D 146 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3546 Ramachandran restraints generated. 1773 Oldfield, 0 Emsley, 1773 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3546 Ramachandran restraints generated. 1773 Oldfield, 0 Emsley, 1773 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 193 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 166 time to evaluate : 1.719 Fit side-chains REVERT: A 120 GLU cc_start: 0.8193 (OUTLIER) cc_final: 0.7906 (mm-30) REVERT: D 19 ARG cc_start: 0.8347 (OUTLIER) cc_final: 0.7203 (ptt-90) REVERT: D 180 MET cc_start: 0.8817 (OUTLIER) cc_final: 0.8228 (ttp) REVERT: D 209 GLU cc_start: 0.8481 (OUTLIER) cc_final: 0.8123 (mt-10) REVERT: G 19 ARG cc_start: 0.8401 (OUTLIER) cc_final: 0.7300 (ptt-90) REVERT: H 49 GLU cc_start: 0.8100 (tp30) cc_final: 0.7785 (tp30) outliers start: 27 outliers final: 16 residues processed: 183 average time/residue: 1.5735 time to fit residues: 311.1991 Evaluate side-chains 186 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 165 time to evaluate : 1.736 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 275 VAL Chi-restraints excluded: chain B residue 407 LEU Chi-restraints excluded: chain A residue 116 SER Chi-restraints excluded: chain A residue 120 GLU Chi-restraints excluded: chain A residue 136 ASP Chi-restraints excluded: chain D residue 9 ASP Chi-restraints excluded: chain D residue 19 ARG Chi-restraints excluded: chain D residue 180 MET Chi-restraints excluded: chain D residue 209 GLU Chi-restraints excluded: chain D residue 267 ASP Chi-restraints excluded: chain D residue 436 THR Chi-restraints excluded: chain E residue 114 THR Chi-restraints excluded: chain E residue 116 SER Chi-restraints excluded: chain E residue 136 ASP Chi-restraints excluded: chain G residue 9 ASP Chi-restraints excluded: chain G residue 19 ARG Chi-restraints excluded: chain G residue 263 ILE Chi-restraints excluded: chain G residue 275 VAL Chi-restraints excluded: chain G residue 436 THR Chi-restraints excluded: chain H residue 116 SER Chi-restraints excluded: chain H residue 136 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 174 random chunks: chunk 42 optimal weight: 4.9990 chunk 127 optimal weight: 0.9980 chunk 20 optimal weight: 5.9990 chunk 38 optimal weight: 9.9990 chunk 138 optimal weight: 3.9990 chunk 57 optimal weight: 7.9990 chunk 141 optimal weight: 0.8980 chunk 17 optimal weight: 5.9990 chunk 25 optimal weight: 9.9990 chunk 121 optimal weight: 0.3980 chunk 7 optimal weight: 3.9990 overall best weight: 2.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 41 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 304 GLN A 97 GLN E 97 GLN H 97 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3348 r_free = 0.3348 target = 0.105013 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3034 r_free = 0.3034 target = 0.083653 restraints weight = 43859.756| |-----------------------------------------------------------------------------| r_work (start): 0.3027 rms_B_bonded: 3.29 r_work: 0.2877 rms_B_bonded: 3.65 restraints_weight: 0.5000 r_work (final): 0.2877 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2889 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2889 r_free = 0.2889 target_work(ls_wunit_k1) = 0.075 | | occupancies: max = 1.00 min = 0.46 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2889 r_free = 0.2889 target_work(ls_wunit_k1) = 0.075 | | occupancies: max = 1.00 min = 0.44 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2889 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8350 moved from start: 0.0540 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 14754 Z= 0.206 Angle : 0.551 13.666 19992 Z= 0.288 Chirality : 0.043 0.173 2082 Planarity : 0.004 0.044 2634 Dihedral : 4.662 35.981 1994 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 5.62 Ramachandran Plot: Outliers : 0.17 % Allowed : 2.83 % Favored : 97.00 % Rotamer: Outliers : 1.84 % Allowed : 22.13 % Favored : 76.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.90 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.47 (0.20), residues: 1773 helix: 0.71 (0.23), residues: 555 sheet: 0.53 (0.27), residues: 339 loop : 0.10 (0.22), residues: 879 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP D 429 HIS 0.003 0.001 HIS G 216 PHE 0.029 0.001 PHE B 277 TYR 0.010 0.001 TYR B 45 ARG 0.004 0.000 ARG D 146 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5305.59 seconds wall clock time: 94 minutes 20.45 seconds (5660.45 seconds total)