Starting phenix.real_space_refine on Fri Jun 28 12:14:22 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8v62_42987/06_2024/8v62_42987.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8v62_42987/06_2024/8v62_42987.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8v62_42987/06_2024/8v62_42987.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8v62_42987/06_2024/8v62_42987.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8v62_42987/06_2024/8v62_42987.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8v62_42987/06_2024/8v62_42987.pdb" } resolution = 3.4 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= 0.025 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 69 5.16 5 C 9585 2.51 5 N 2622 2.21 5 O 2958 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 346": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 376": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 346": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 376": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 346": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 376": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/chem_data/mon_lib" Total number of atoms: 15234 Number of models: 1 Model: "" Number of chains: 9 Chain: "A" Number of atoms: 3327 Number of conformers: 1 Conformer: "" Number of residues, atoms: 428, 3327 Classifications: {'peptide': 428} Link IDs: {'PTRANS': 15, 'TRANS': 412} Chain breaks: 5 Chain: "B" Number of atoms: 3327 Number of conformers: 1 Conformer: "" Number of residues, atoms: 428, 3327 Classifications: {'peptide': 428} Link IDs: {'PTRANS': 15, 'TRANS': 412} Chain breaks: 5 Chain: "C" Number of atoms: 3327 Number of conformers: 1 Conformer: "" Number of residues, atoms: 428, 3327 Classifications: {'peptide': 428} Link IDs: {'PTRANS': 15, 'TRANS': 412} Chain breaks: 5 Chain: "D" Number of atoms: 874 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 874 Classifications: {'peptide': 115} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 112} Chain: "E" Number of atoms: 874 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 874 Classifications: {'peptide': 115} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 112} Chain: "F" Number of atoms: 874 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 874 Classifications: {'peptide': 115} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 112} Chain: "G" Number of atoms: 877 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 877 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 113} Chain: "H" Number of atoms: 877 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 877 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 113} Chain: "I" Number of atoms: 877 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 877 Classifications: {'peptide': 117} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 113} Time building chain proxies: 9.28, per 1000 atoms: 0.61 Number of scatterers: 15234 At special positions: 0 Unit cell: (135.36, 132.54, 127.84, 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 69 16.00 O 2958 8.00 N 2622 7.00 C 9585 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=24, symmetry=0 Simple disulfide: pdb=" SG CYS A 63 " - pdb=" SG CYS A 192 " distance=2.03 Simple disulfide: pdb=" SG CYS A 186 " - pdb=" SG CYS A 195 " distance=2.03 Simple disulfide: pdb=" SG CYS A 331 " - pdb=" SG CYS A 340 " distance=2.03 Simple disulfide: pdb=" SG CYS A 355 " - pdb=" SG CYS A 363 " distance=2.03 Simple disulfide: pdb=" SG CYS A 387 " - pdb=" SG CYS A 392 " distance=2.03 Simple disulfide: pdb=" SG CYS A 394 " - pdb=" SG CYS A 417 " distance=2.03 Simple disulfide: pdb=" SG CYS B 63 " - pdb=" SG CYS B 192 " distance=2.03 Simple disulfide: pdb=" SG CYS B 186 " - pdb=" SG CYS B 195 " distance=2.03 Simple disulfide: pdb=" SG CYS B 331 " - pdb=" SG CYS B 340 " distance=2.03 Simple disulfide: pdb=" SG CYS B 355 " - pdb=" SG CYS B 363 " distance=2.03 Simple disulfide: pdb=" SG CYS B 387 " - pdb=" SG CYS B 392 " distance=2.03 Simple disulfide: pdb=" SG CYS B 394 " - pdb=" SG CYS B 417 " distance=2.03 Simple disulfide: pdb=" SG CYS C 63 " - pdb=" SG CYS C 192 " distance=2.03 Simple disulfide: pdb=" SG CYS C 186 " - pdb=" SG CYS C 195 " distance=2.03 Simple disulfide: pdb=" SG CYS C 331 " - pdb=" SG CYS C 340 " distance=2.03 Simple disulfide: pdb=" SG CYS C 355 " - pdb=" SG CYS C 363 " distance=2.03 Simple disulfide: pdb=" SG CYS C 387 " - pdb=" SG CYS C 392 " distance=2.03 Simple disulfide: pdb=" SG CYS C 394 " - pdb=" SG CYS C 417 " distance=2.03 Simple disulfide: pdb=" SG CYS D 23 " - pdb=" SG CYS D 104 " distance=2.03 Simple disulfide: pdb=" SG CYS E 23 " - pdb=" SG CYS E 104 " distance=2.03 Simple disulfide: pdb=" SG CYS F 23 " - pdb=" SG CYS F 104 " distance=2.03 Simple disulfide: pdb=" SG CYS G 23 " - pdb=" SG CYS G 104 " distance=2.04 Simple disulfide: pdb=" SG CYS H 23 " - pdb=" SG CYS H 104 " distance=2.04 Simple disulfide: pdb=" SG CYS I 23 " - pdb=" SG CYS I 104 " distance=2.03 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: 5.50 Conformation dependent library (CDL) restraints added in 3.1 seconds 3864 Ramachandran restraints generated. 1932 Oldfield, 0 Emsley, 1932 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3648 Finding SS restraints... Secondary structure from input PDB file: 51 helices and 39 sheets defined 29.1% alpha, 37.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.22 Creating SS restraints... Processing helix chain 'A' and resid 21 through 28 removed outlier: 3.538A pdb=" N GLN A 26 " --> pdb=" O ILE A 22 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N HIS A 27 " --> pdb=" O THR A 23 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N VAL A 28 " --> pdb=" O LYS A 24 " (cutoff:3.500A) Processing helix chain 'A' and resid 64 through 88 removed outlier: 4.263A pdb=" N ARG A 77 " --> pdb=" O ARG A 73 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N LEU A 78 " --> pdb=" O LEU A 74 " (cutoff:3.500A) Proline residue: A 81 - end of helix Processing helix chain 'A' and resid 124 through 137 Processing helix chain 'A' and resid 137 through 154 removed outlier: 4.027A pdb=" N LYS A 146 " --> pdb=" O SER A 142 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N GLU A 149 " --> pdb=" O GLU A 145 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALA A 150 " --> pdb=" O LYS A 146 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N ASP A 153 " --> pdb=" O GLU A 149 " (cutoff:3.500A) Processing helix chain 'A' and resid 175 through 182 Processing helix chain 'A' and resid 182 through 190 removed outlier: 3.617A pdb=" N ILE A 187 " --> pdb=" O ILE A 183 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ALA A 188 " --> pdb=" O VAL A 184 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ARG A 189 " --> pdb=" O PRO A 185 " (cutoff:3.500A) Processing helix chain 'A' and resid 191 through 215 removed outlier: 3.548A pdb=" N CYS A 195 " --> pdb=" O GLY A 191 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LEU A 198 " --> pdb=" O ALA A 194 " (cutoff:3.500A) Processing helix chain 'A' and resid 228 through 235 Processing helix chain 'A' and resid 238 through 243 Processing helix chain 'A' and resid 252 through 260 Processing helix chain 'A' and resid 328 through 331 Processing helix chain 'A' and resid 349 through 357 Processing helix chain 'A' and resid 359 through 363 Processing helix chain 'A' and resid 452 through 481 Processing helix chain 'B' and resid 21 through 28 removed outlier: 3.538A pdb=" N GLN B 26 " --> pdb=" O ILE B 22 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N HIS B 27 " --> pdb=" O THR B 23 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N VAL B 28 " --> pdb=" O LYS B 24 " (cutoff:3.500A) Processing helix chain 'B' and resid 64 through 88 removed outlier: 4.263A pdb=" N ARG B 77 " --> pdb=" O ARG B 73 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N LEU B 78 " --> pdb=" O LEU B 74 " (cutoff:3.500A) Proline residue: B 81 - end of helix Processing helix chain 'B' and resid 124 through 137 Processing helix chain 'B' and resid 137 through 154 removed outlier: 4.027A pdb=" N LYS B 146 " --> pdb=" O SER B 142 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N GLU B 149 " --> pdb=" O GLU B 145 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALA B 150 " --> pdb=" O LYS B 146 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N ASP B 153 " --> pdb=" O GLU B 149 " (cutoff:3.500A) Processing helix chain 'B' and resid 175 through 182 Processing helix chain 'B' and resid 182 through 190 removed outlier: 3.617A pdb=" N ILE B 187 " --> pdb=" O ILE B 183 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N ALA B 188 " --> pdb=" O VAL B 184 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ARG B 189 " --> pdb=" O PRO B 185 " (cutoff:3.500A) Processing helix chain 'B' and resid 191 through 215 removed outlier: 3.547A pdb=" N CYS B 195 " --> pdb=" O GLY B 191 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N LEU B 198 " --> pdb=" O ALA B 194 " (cutoff:3.500A) Processing helix chain 'B' and resid 228 through 235 Processing helix chain 'B' and resid 238 through 243 Processing helix chain 'B' and resid 252 through 260 Processing helix chain 'B' and resid 328 through 331 Processing helix chain 'B' and resid 349 through 357 Processing helix chain 'B' and resid 359 through 363 Processing helix chain 'B' and resid 452 through 481 Processing helix chain 'C' and resid 21 through 28 removed outlier: 3.538A pdb=" N GLN C 26 " --> pdb=" O ILE C 22 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N HIS C 27 " --> pdb=" O THR C 23 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N VAL C 28 " --> pdb=" O LYS C 24 " (cutoff:3.500A) Processing helix chain 'C' and resid 64 through 88 removed outlier: 4.263A pdb=" N ARG C 77 " --> pdb=" O ARG C 73 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N LEU C 78 " --> pdb=" O LEU C 74 " (cutoff:3.500A) Proline residue: C 81 - end of helix Processing helix chain 'C' and resid 124 through 137 Processing helix chain 'C' and resid 137 through 154 removed outlier: 4.027A pdb=" N LYS C 146 " --> pdb=" O SER C 142 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N GLU C 149 " --> pdb=" O GLU C 145 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ALA C 150 " --> pdb=" O LYS C 146 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N ASP C 153 " --> pdb=" O GLU C 149 " (cutoff:3.500A) Processing helix chain 'C' and resid 175 through 182 Processing helix chain 'C' and resid 182 through 190 removed outlier: 3.617A pdb=" N ILE C 187 " --> pdb=" O ILE C 183 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N ALA C 188 " --> pdb=" O VAL C 184 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ARG C 189 " --> pdb=" O PRO C 185 " (cutoff:3.500A) Processing helix chain 'C' and resid 191 through 215 removed outlier: 3.547A pdb=" N CYS C 195 " --> pdb=" O GLY C 191 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LEU C 198 " --> pdb=" O ALA C 194 " (cutoff:3.500A) Processing helix chain 'C' and resid 228 through 235 Processing helix chain 'C' and resid 238 through 243 Processing helix chain 'C' and resid 252 through 260 Processing helix chain 'C' and resid 328 through 331 Processing helix chain 'C' and resid 349 through 357 Processing helix chain 'C' and resid 359 through 363 Processing helix chain 'C' and resid 452 through 481 Processing helix chain 'D' and resid 69 through 72 removed outlier: 3.718A pdb=" N LYS D 72 " --> pdb=" O ASP D 69 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 69 through 72' Processing helix chain 'D' and resid 95 through 99 Processing helix chain 'E' and resid 69 through 72 removed outlier: 3.718A pdb=" N LYS E 72 " --> pdb=" O ASP E 69 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 69 through 72' Processing helix chain 'E' and resid 95 through 99 Processing helix chain 'F' and resid 69 through 72 removed outlier: 3.717A pdb=" N LYS F 72 " --> pdb=" O ASP F 69 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 69 through 72' Processing helix chain 'F' and resid 95 through 99 Processing helix chain 'G' and resid 95 through 99 removed outlier: 3.901A pdb=" N THR G 99 " --> pdb=" O PRO G 96 " (cutoff:3.500A) Processing helix chain 'H' and resid 95 through 99 removed outlier: 3.901A pdb=" N THR H 99 " --> pdb=" O PRO H 96 " (cutoff:3.500A) Processing helix chain 'I' and resid 95 through 99 removed outlier: 3.901A pdb=" N THR I 99 " --> pdb=" O PRO I 96 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 30 through 32 removed outlier: 4.577A pdb=" N HIS A 315 " --> pdb=" O ALA A 326 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 158 through 160 removed outlier: 5.549A pdb=" N SER A 41 " --> pdb=" O THR A 286 " (cutoff:3.500A) removed outlier: 7.269A pdb=" N THR A 286 " --> pdb=" O SER A 41 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ASN A 43 " --> pdb=" O LEU A 284 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ASP A 268 " --> pdb=" O THR A 277 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N GLN A 279 " --> pdb=" O VAL A 266 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL A 266 " --> pdb=" O GLN A 279 " (cutoff:3.500A) removed outlier: 8.303A pdb=" N ARG A 281 " --> pdb=" O VAL A 264 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N VAL A 264 " --> pdb=" O ARG A 281 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N ILE A 226 " --> pdb=" O VAL A 264 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 158 through 160 Processing sheet with id=AA4, first strand: chain 'A' and resid 93 through 94 Processing sheet with id=AA5, first strand: chain 'A' and resid 122 through 123 Processing sheet with id=AA6, first strand: chain 'A' and resid 301 through 303 Processing sheet with id=AA7, first strand: chain 'A' and resid 410 through 412 Processing sheet with id=AA8, first strand: chain 'A' and resid 392 through 394 Processing sheet with id=AA9, first strand: chain 'B' and resid 30 through 32 removed outlier: 4.577A pdb=" N HIS B 315 " --> pdb=" O ALA B 326 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 158 through 160 removed outlier: 5.548A pdb=" N SER B 41 " --> pdb=" O THR B 286 " (cutoff:3.500A) removed outlier: 7.269A pdb=" N THR B 286 " --> pdb=" O SER B 41 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ASN B 43 " --> pdb=" O LEU B 284 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ASP B 268 " --> pdb=" O THR B 277 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N GLN B 279 " --> pdb=" O VAL B 266 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL B 266 " --> pdb=" O GLN B 279 " (cutoff:3.500A) removed outlier: 8.303A pdb=" N ARG B 281 " --> pdb=" O VAL B 264 " (cutoff:3.500A) removed outlier: 7.504A pdb=" N VAL B 264 " --> pdb=" O ARG B 281 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N ILE B 226 " --> pdb=" O VAL B 264 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 158 through 160 Processing sheet with id=AB3, first strand: chain 'B' and resid 93 through 94 Processing sheet with id=AB4, first strand: chain 'B' and resid 122 through 123 Processing sheet with id=AB5, first strand: chain 'B' and resid 301 through 303 Processing sheet with id=AB6, first strand: chain 'B' and resid 392 through 394 Processing sheet with id=AB7, first strand: chain 'C' and resid 30 through 32 removed outlier: 4.577A pdb=" N HIS C 315 " --> pdb=" O ALA C 326 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 158 through 160 removed outlier: 5.549A pdb=" N SER C 41 " --> pdb=" O THR C 286 " (cutoff:3.500A) removed outlier: 7.270A pdb=" N THR C 286 " --> pdb=" O SER C 41 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ASN C 43 " --> pdb=" O LEU C 284 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ASP C 268 " --> pdb=" O THR C 277 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N GLN C 279 " --> pdb=" O VAL C 266 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL C 266 " --> pdb=" O GLN C 279 " (cutoff:3.500A) removed outlier: 8.302A pdb=" N ARG C 281 " --> pdb=" O VAL C 264 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N VAL C 264 " --> pdb=" O ARG C 281 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N ILE C 226 " --> pdb=" O VAL C 264 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 158 through 160 Processing sheet with id=AC1, first strand: chain 'C' and resid 93 through 94 Processing sheet with id=AC2, first strand: chain 'C' and resid 301 through 303 Processing sheet with id=AC3, first strand: chain 'C' and resid 392 through 394 Processing sheet with id=AC4, first strand: chain 'D' and resid 3 through 7 Processing sheet with id=AC5, first strand: chain 'D' and resid 11 through 14 removed outlier: 6.635A pdb=" N GLY D 11 " --> pdb=" O THR D 125 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N SER D 127 " --> pdb=" O GLY D 11 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N VAL D 13 " --> pdb=" O SER D 127 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA D 38 " --> pdb=" O ALA D 107 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N MET D 39 " --> pdb=" O ARG D 55 " (cutoff:3.500A) removed outlier: 4.835A pdb=" N ARG D 55 " --> pdb=" O MET D 39 " (cutoff:3.500A) removed outlier: 6.946A pdb=" N TRP D 41 " --> pdb=" O VAL D 53 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'D' and resid 11 through 14 removed outlier: 6.635A pdb=" N GLY D 11 " --> pdb=" O THR D 125 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N SER D 127 " --> pdb=" O GLY D 11 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N VAL D 13 " --> pdb=" O SER D 127 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'E' and resid 3 through 7 Processing sheet with id=AC8, first strand: chain 'E' and resid 11 through 14 removed outlier: 6.634A pdb=" N GLY E 11 " --> pdb=" O THR E 125 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N SER E 127 " --> pdb=" O GLY E 11 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N VAL E 13 " --> pdb=" O SER E 127 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA E 38 " --> pdb=" O ALA E 107 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N MET E 39 " --> pdb=" O ARG E 55 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N ARG E 55 " --> pdb=" O MET E 39 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N TRP E 41 " --> pdb=" O VAL E 53 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'E' and resid 11 through 14 removed outlier: 6.634A pdb=" N GLY E 11 " --> pdb=" O THR E 125 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N SER E 127 " --> pdb=" O GLY E 11 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N VAL E 13 " --> pdb=" O SER E 127 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'F' and resid 3 through 7 Processing sheet with id=AD2, first strand: chain 'F' and resid 11 through 14 removed outlier: 6.635A pdb=" N GLY F 11 " --> pdb=" O THR F 125 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N SER F 127 " --> pdb=" O GLY F 11 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N VAL F 13 " --> pdb=" O SER F 127 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ALA F 38 " --> pdb=" O ALA F 107 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N MET F 39 " --> pdb=" O ARG F 55 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N ARG F 55 " --> pdb=" O MET F 39 " (cutoff:3.500A) removed outlier: 6.946A pdb=" N TRP F 41 " --> pdb=" O VAL F 53 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'F' and resid 11 through 14 removed outlier: 6.635A pdb=" N GLY F 11 " --> pdb=" O THR F 125 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N SER F 127 " --> pdb=" O GLY F 11 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N VAL F 13 " --> pdb=" O SER F 127 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'G' and resid 2 through 7 removed outlier: 3.534A pdb=" N THR G 77 " --> pdb=" O ARG G 90 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'G' and resid 11 through 13 removed outlier: 6.169A pdb=" N GLY G 11 " --> pdb=" O THR G 125 " (cutoff:3.500A) removed outlier: 8.592A pdb=" N LYS G 37 " --> pdb=" O THR G 57 " (cutoff:3.500A) removed outlier: 5.030A pdb=" N THR G 57 " --> pdb=" O LYS G 37 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N LEU G 39 " --> pdb=" O SER G 55 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N SER G 55 " --> pdb=" O LEU G 39 " (cutoff:3.500A) removed outlier: 6.599A pdb=" N TRP G 41 " --> pdb=" O VAL G 53 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'G' and resid 11 through 13 removed outlier: 6.169A pdb=" N GLY G 11 " --> pdb=" O THR G 125 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'H' and resid 2 through 7 removed outlier: 3.534A pdb=" N THR H 77 " --> pdb=" O ARG H 90 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'H' and resid 11 through 13 removed outlier: 6.168A pdb=" N GLY H 11 " --> pdb=" O THR H 125 " (cutoff:3.500A) removed outlier: 8.593A pdb=" N LYS H 37 " --> pdb=" O THR H 57 " (cutoff:3.500A) removed outlier: 5.030A pdb=" N THR H 57 " --> pdb=" O LYS H 37 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N LEU H 39 " --> pdb=" O SER H 55 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N SER H 55 " --> pdb=" O LEU H 39 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N TRP H 41 " --> pdb=" O VAL H 53 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'H' and resid 11 through 13 removed outlier: 6.168A pdb=" N GLY H 11 " --> pdb=" O THR H 125 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'I' and resid 2 through 7 removed outlier: 3.535A pdb=" N THR I 77 " --> pdb=" O ARG I 90 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'I' and resid 11 through 13 removed outlier: 6.168A pdb=" N GLY I 11 " --> pdb=" O THR I 125 " (cutoff:3.500A) removed outlier: 8.592A pdb=" N LYS I 37 " --> pdb=" O THR I 57 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N THR I 57 " --> pdb=" O LYS I 37 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N LEU I 39 " --> pdb=" O SER I 55 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N SER I 55 " --> pdb=" O LEU I 39 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N TRP I 41 " --> pdb=" O VAL I 53 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'I' and resid 11 through 13 removed outlier: 6.168A pdb=" N GLY I 11 " --> pdb=" O THR I 125 " (cutoff:3.500A) 780 hydrogen bonds defined for protein. 2061 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: 5.56 Time building geometry restraints manager: 6.11 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.35: 5055 1.35 - 1.46: 3372 1.46 - 1.58: 6933 1.58 - 1.70: 0 1.70 - 1.82: 90 Bond restraints: 15450 Sorted by residual: bond pdb=" CB CYS A 195 " pdb=" SG CYS A 195 " ideal model delta sigma weight residual 1.808 1.785 0.023 3.30e-02 9.18e+02 4.85e-01 bond pdb=" CB CYS C 195 " pdb=" SG CYS C 195 " ideal model delta sigma weight residual 1.808 1.785 0.023 3.30e-02 9.18e+02 4.85e-01 bond pdb=" CB CYS B 195 " pdb=" SG CYS B 195 " ideal model delta sigma weight residual 1.808 1.785 0.023 3.30e-02 9.18e+02 4.84e-01 bond pdb=" CB VAL B 92 " pdb=" CG2 VAL B 92 " ideal model delta sigma weight residual 1.521 1.499 0.022 3.30e-02 9.18e+02 4.45e-01 bond pdb=" CB VAL A 92 " pdb=" CG2 VAL A 92 " ideal model delta sigma weight residual 1.521 1.500 0.021 3.30e-02 9.18e+02 4.20e-01 ... (remaining 15445 not shown) Histogram of bond angle deviations from ideal: 99.88 - 106.71: 315 106.71 - 113.54: 8665 113.54 - 120.37: 5328 120.37 - 127.20: 6507 127.20 - 134.03: 104 Bond angle restraints: 20919 Sorted by residual: angle pdb=" N SER A 174 " pdb=" CA SER A 174 " pdb=" C SER A 174 " ideal model delta sigma weight residual 111.02 114.60 -3.58 1.22e+00 6.72e-01 8.62e+00 angle pdb=" N SER C 174 " pdb=" CA SER C 174 " pdb=" C SER C 174 " ideal model delta sigma weight residual 111.02 114.58 -3.56 1.22e+00 6.72e-01 8.51e+00 angle pdb=" N SER B 174 " pdb=" CA SER B 174 " pdb=" C SER B 174 " ideal model delta sigma weight residual 111.02 114.53 -3.51 1.22e+00 6.72e-01 8.29e+00 angle pdb=" N VAL B 328 " pdb=" CA VAL B 328 " pdb=" CB VAL B 328 " ideal model delta sigma weight residual 111.82 105.51 6.31 2.75e+00 1.32e-01 5.26e+00 angle pdb=" N VAL C 328 " pdb=" CA VAL C 328 " pdb=" CB VAL C 328 " ideal model delta sigma weight residual 111.82 105.53 6.29 2.75e+00 1.32e-01 5.24e+00 ... (remaining 20914 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.89: 8857 16.89 - 33.78: 448 33.78 - 50.66: 76 50.66 - 67.55: 12 67.55 - 84.44: 9 Dihedral angle restraints: 9402 sinusoidal: 3723 harmonic: 5679 Sorted by residual: dihedral pdb=" CB CYS G 23 " pdb=" SG CYS G 23 " pdb=" SG CYS G 104 " pdb=" CB CYS G 104 " ideal model delta sinusoidal sigma weight residual 93.00 60.74 32.26 1 1.00e+01 1.00e-02 1.48e+01 dihedral pdb=" CB CYS I 23 " pdb=" SG CYS I 23 " pdb=" SG CYS I 104 " pdb=" CB CYS I 104 " ideal model delta sinusoidal sigma weight residual 93.00 60.76 32.24 1 1.00e+01 1.00e-02 1.48e+01 dihedral pdb=" CB CYS H 23 " pdb=" SG CYS H 23 " pdb=" SG CYS H 104 " pdb=" CB CYS H 104 " ideal model delta sinusoidal sigma weight residual 93.00 60.76 32.24 1 1.00e+01 1.00e-02 1.48e+01 ... (remaining 9399 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.031: 1546 0.031 - 0.063: 547 0.063 - 0.094: 212 0.094 - 0.126: 140 0.126 - 0.157: 24 Chirality restraints: 2469 Sorted by residual: chirality pdb=" CA CYS C 195 " pdb=" N CYS C 195 " pdb=" C CYS C 195 " pdb=" CB CYS C 195 " both_signs ideal model delta sigma weight residual False 2.51 2.35 0.16 2.00e-01 2.50e+01 6.17e-01 chirality pdb=" CA CYS A 195 " pdb=" N CYS A 195 " pdb=" C CYS A 195 " pdb=" CB CYS A 195 " both_signs ideal model delta sigma weight residual False 2.51 2.35 0.16 2.00e-01 2.50e+01 6.05e-01 chirality pdb=" CA CYS B 195 " pdb=" N CYS B 195 " pdb=" C CYS B 195 " pdb=" CB CYS B 195 " both_signs ideal model delta sigma weight residual False 2.51 2.36 0.15 2.00e-01 2.50e+01 5.77e-01 ... (remaining 2466 not shown) Planarity restraints: 2673 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG I 43 " 0.163 9.50e-02 1.11e+02 7.38e-02 4.36e+00 pdb=" NE ARG I 43 " -0.016 2.00e-02 2.50e+03 pdb=" CZ ARG I 43 " 0.016 2.00e-02 2.50e+03 pdb=" NH1 ARG I 43 " -0.008 2.00e-02 2.50e+03 pdb=" NH2 ARG I 43 " -0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG G 43 " 0.162 9.50e-02 1.11e+02 7.32e-02 4.33e+00 pdb=" NE ARG G 43 " -0.016 2.00e-02 2.50e+03 pdb=" CZ ARG G 43 " 0.016 2.00e-02 2.50e+03 pdb=" NH1 ARG G 43 " -0.008 2.00e-02 2.50e+03 pdb=" NH2 ARG G 43 " -0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG H 43 " -0.162 9.50e-02 1.11e+02 7.33e-02 4.32e+00 pdb=" NE ARG H 43 " 0.016 2.00e-02 2.50e+03 pdb=" CZ ARG H 43 " -0.016 2.00e-02 2.50e+03 pdb=" NH1 ARG H 43 " 0.008 2.00e-02 2.50e+03 pdb=" NH2 ARG H 43 " 0.000 2.00e-02 2.50e+03 ... (remaining 2670 not shown) Histogram of nonbonded interaction distances: 2.36 - 2.87: 5293 2.87 - 3.38: 13766 3.38 - 3.89: 23956 3.89 - 4.39: 27080 4.39 - 4.90: 47428 Nonbonded interactions: 117523 Sorted by model distance: nonbonded pdb=" OD1 ASP A 204 " pdb=" NH2 ARG B 236 " model vdw 2.363 2.520 nonbonded pdb=" NE2 GLN B 403 " pdb=" O GLN B 407 " model vdw 2.367 2.520 nonbonded pdb=" NE2 GLN A 403 " pdb=" O GLN A 407 " model vdw 2.367 2.520 nonbonded pdb=" NE2 GLN C 403 " pdb=" O GLN C 407 " model vdw 2.368 2.520 nonbonded pdb=" OD1 ASP B 204 " pdb=" NH2 ARG C 236 " model vdw 2.372 2.520 ... (remaining 117518 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' } ncs_group { reference = chain 'G' selection = chain 'H' selection = chain 'I' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.490 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: 7.010 Check model and map are aligned: 0.100 Set scattering table: 0.160 Process input model: 43.380 Find NCS groups from input model: 0.820 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:2.750 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 56.830 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7435 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 : 0.002 0.027 15450 Z= 0.148 Angle : 0.561 6.308 20919 Z= 0.317 Chirality : 0.044 0.157 2469 Planarity : 0.007 0.074 2673 Dihedral : 10.429 84.440 5682 Min Nonbonded Distance : 2.363 Molprobity Statistics. All-atom Clashscore : 2.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.93 % Favored : 99.07 % Rotamer: Outliers : 0.00 % Allowed : 0.18 % Favored : 99.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.61 (0.19), residues: 1932 helix: 0.32 (0.23), residues: 441 sheet: 0.57 (0.21), residues: 594 loop : 0.53 (0.21), residues: 897 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP G 118 HIS 0.001 0.000 HIS C 350 PHE 0.014 0.001 PHE A 346 TYR 0.020 0.004 TYR B 338 ARG 0.018 0.003 ARG G 43 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3864 Ramachandran restraints generated. 1932 Oldfield, 0 Emsley, 1932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3864 Ramachandran restraints generated. 1932 Oldfield, 0 Emsley, 1932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 477 residues out of total 1692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 477 time to evaluate : 1.615 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 36 LYS cc_start: 0.8360 (mttt) cc_final: 0.7951 (mttt) REVERT: A 49 LEU cc_start: 0.8748 (tp) cc_final: 0.8518 (tt) REVERT: A 57 ILE cc_start: 0.8670 (mm) cc_final: 0.8273 (mm) REVERT: A 65 ASP cc_start: 0.7940 (p0) cc_final: 0.7732 (p0) REVERT: A 69 LYS cc_start: 0.8801 (ttmm) cc_final: 0.8596 (ttmm) REVERT: A 70 GLN cc_start: 0.8498 (tp40) cc_final: 0.8196 (tp-100) REVERT: A 73 ARG cc_start: 0.8121 (ttm110) cc_final: 0.7817 (ttm110) REVERT: A 74 LEU cc_start: 0.8668 (tp) cc_final: 0.8229 (tp) REVERT: A 139 GLN cc_start: 0.7704 (tp40) cc_final: 0.7390 (tp-100) REVERT: A 175 VAL cc_start: 0.8395 (m) cc_final: 0.7999 (t) REVERT: A 182 GLU cc_start: 0.7912 (mt-10) cc_final: 0.7711 (mt-10) REVERT: A 193 GLU cc_start: 0.8459 (pm20) cc_final: 0.8192 (pm20) REVERT: A 205 GLN cc_start: 0.8069 (mt0) cc_final: 0.7796 (mt0) REVERT: A 207 TYR cc_start: 0.8533 (t80) cc_final: 0.8176 (t80) REVERT: A 212 ASN cc_start: 0.8082 (t0) cc_final: 0.7869 (t0) REVERT: A 229 GLN cc_start: 0.8155 (tp40) cc_final: 0.7841 (tp40) REVERT: A 263 LYS cc_start: 0.8234 (mtpt) cc_final: 0.7964 (mtpt) REVERT: A 270 ASP cc_start: 0.7785 (t0) cc_final: 0.7484 (t0) REVERT: A 294 TYR cc_start: 0.8197 (m-80) cc_final: 0.7971 (m-80) REVERT: A 333 GLU cc_start: 0.7810 (tt0) cc_final: 0.7412 (tt0) REVERT: A 432 GLU cc_start: 0.7454 (mp0) cc_final: 0.7075 (mp0) REVERT: B 36 LYS cc_start: 0.8337 (mttt) cc_final: 0.8135 (mttt) REVERT: B 70 GLN cc_start: 0.8595 (tp40) cc_final: 0.8227 (tp40) REVERT: B 73 ARG cc_start: 0.8250 (ttm110) cc_final: 0.8003 (ttm110) REVERT: B 74 LEU cc_start: 0.8671 (tp) cc_final: 0.8406 (tp) REVERT: B 90 LYS cc_start: 0.7416 (mmtt) cc_final: 0.7148 (mmtt) REVERT: B 139 GLN cc_start: 0.7748 (tp40) cc_final: 0.7510 (tp40) REVERT: B 151 ILE cc_start: 0.8469 (mt) cc_final: 0.8242 (tp) REVERT: B 158 VAL cc_start: 0.8657 (t) cc_final: 0.8272 (p) REVERT: B 175 VAL cc_start: 0.8304 (m) cc_final: 0.8017 (t) REVERT: B 212 ASN cc_start: 0.8066 (t0) cc_final: 0.7417 (t0) REVERT: B 214 PHE cc_start: 0.8303 (m-80) cc_final: 0.7997 (m-80) REVERT: B 238 ASN cc_start: 0.7680 (m-40) cc_final: 0.7449 (m-40) REVERT: B 256 LEU cc_start: 0.7921 (mm) cc_final: 0.7641 (mm) REVERT: B 263 LYS cc_start: 0.8163 (mtpt) cc_final: 0.7783 (mtpt) REVERT: B 281 ARG cc_start: 0.8113 (mtm-85) cc_final: 0.7627 (mtm-85) REVERT: B 332 ILE cc_start: 0.8427 (mm) cc_final: 0.8226 (mt) REVERT: B 375 ARG cc_start: 0.8483 (mtt90) cc_final: 0.8268 (mtt90) REVERT: B 431 LYS cc_start: 0.7767 (mmtt) cc_final: 0.7550 (mmtt) REVERT: B 432 GLU cc_start: 0.7207 (mp0) cc_final: 0.6613 (mp0) REVERT: B 464 LYS cc_start: 0.8345 (mtpp) cc_final: 0.8026 (mtpp) REVERT: B 468 GLU cc_start: 0.7759 (mt-10) cc_final: 0.7455 (mt-10) REVERT: B 469 GLU cc_start: 0.8244 (tt0) cc_final: 0.7941 (tt0) REVERT: B 471 LYS cc_start: 0.7714 (mtpp) cc_final: 0.7424 (ttmm) REVERT: C 36 LYS cc_start: 0.8386 (mttt) cc_final: 0.8142 (mttt) REVERT: C 38 MET cc_start: 0.8401 (ttp) cc_final: 0.8090 (ttp) REVERT: C 69 LYS cc_start: 0.8844 (ttmm) cc_final: 0.8560 (ttmm) REVERT: C 73 ARG cc_start: 0.8117 (ttm110) cc_final: 0.7841 (ttm110) REVERT: C 83 TYR cc_start: 0.8287 (t80) cc_final: 0.8016 (t80) REVERT: C 89 GLN cc_start: 0.7622 (tp-100) cc_final: 0.7001 (pt0) REVERT: C 177 ASP cc_start: 0.8273 (t70) cc_final: 0.8073 (t0) REVERT: C 212 ASN cc_start: 0.8194 (t0) cc_final: 0.7711 (t0) REVERT: C 262 ILE cc_start: 0.8156 (mt) cc_final: 0.7916 (mm) REVERT: C 275 SER cc_start: 0.8646 (t) cc_final: 0.8416 (p) REVERT: C 297 ASP cc_start: 0.7745 (m-30) cc_final: 0.7494 (m-30) REVERT: C 307 GLU cc_start: 0.7982 (mt-10) cc_final: 0.7491 (mt-10) REVERT: C 314 SER cc_start: 0.8516 (m) cc_final: 0.8291 (p) REVERT: C 375 ARG cc_start: 0.8426 (mtt90) cc_final: 0.7987 (mtt90) REVERT: C 464 LYS cc_start: 0.8290 (mtpp) cc_final: 0.7973 (mttm) REVERT: E 64 THR cc_start: 0.8707 (m) cc_final: 0.8292 (p) REVERT: H 28 SER cc_start: 0.8513 (m) cc_final: 0.8229 (p) REVERT: I 28 SER cc_start: 0.8546 (m) cc_final: 0.8178 (p) outliers start: 0 outliers final: 0 residues processed: 477 average time/residue: 0.2919 time to fit residues: 197.2096 Evaluate side-chains 431 residues out of total 1692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 431 time to evaluate : 1.615 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 162 optimal weight: 3.9990 chunk 145 optimal weight: 3.9990 chunk 80 optimal weight: 2.9990 chunk 49 optimal weight: 2.9990 chunk 98 optimal weight: 0.5980 chunk 77 optimal weight: 1.9990 chunk 150 optimal weight: 9.9990 chunk 58 optimal weight: 1.9990 chunk 91 optimal weight: 1.9990 chunk 112 optimal weight: 0.9980 chunk 174 optimal weight: 0.0570 overall best weight: 1.1302 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 19 GLN A 89 GLN A 305 ASN A 380 ASN A 446 ASN A 479 GLN B 19 GLN B 89 GLN B 127 GLN B 159 GLN B 305 ASN B 380 ASN B 479 GLN C 19 GLN C 89 GLN C 127 GLN C 238 ASN C 305 ASN C 380 ASN C 479 GLN D 37 ASN D 116 ASN E 37 ASN E 116 ASN F 116 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7470 moved from start: 0.1528 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.050 15450 Z= 0.315 Angle : 0.574 6.095 20919 Z= 0.308 Chirality : 0.046 0.155 2469 Planarity : 0.004 0.039 2673 Dihedral : 4.916 83.691 2136 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 5.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.29 % Favored : 98.71 % Rotamer: Outliers : 2.48 % Allowed : 7.80 % Favored : 89.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.91 (0.19), residues: 1932 helix: 1.06 (0.25), residues: 432 sheet: 0.50 (0.21), residues: 594 loop : 0.64 (0.22), residues: 906 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP E 118 HIS 0.002 0.001 HIS A 27 PHE 0.016 0.002 PHE C 427 TYR 0.020 0.002 TYR B 207 ARG 0.005 0.001 ARG A 236 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3864 Ramachandran restraints generated. 1932 Oldfield, 0 Emsley, 1932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3864 Ramachandran restraints generated. 1932 Oldfield, 0 Emsley, 1932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 474 residues out of total 1692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 432 time to evaluate : 1.544 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 49 LEU cc_start: 0.8682 (tp) cc_final: 0.8424 (tt) REVERT: A 57 ILE cc_start: 0.8710 (mm) cc_final: 0.8368 (mm) REVERT: A 65 ASP cc_start: 0.7791 (p0) cc_final: 0.7536 (p0) REVERT: A 70 GLN cc_start: 0.8519 (tp40) cc_final: 0.8161 (tp-100) REVERT: A 73 ARG cc_start: 0.8155 (ttm110) cc_final: 0.7784 (ttm110) REVERT: A 175 VAL cc_start: 0.8541 (m) cc_final: 0.8169 (t) REVERT: A 182 GLU cc_start: 0.7964 (mt-10) cc_final: 0.7725 (mt-10) REVERT: A 190 LEU cc_start: 0.8873 (mt) cc_final: 0.8610 (mp) REVERT: A 205 GLN cc_start: 0.8033 (mt0) cc_final: 0.7749 (mt0) REVERT: A 229 GLN cc_start: 0.8119 (tp40) cc_final: 0.7631 (tp40) REVERT: A 263 LYS cc_start: 0.8194 (mtpt) cc_final: 0.7976 (mtpt) REVERT: A 331 CYS cc_start: 0.7472 (m) cc_final: 0.7258 (m) REVERT: A 432 GLU cc_start: 0.7477 (mp0) cc_final: 0.7145 (mp0) REVERT: B 63 CYS cc_start: 0.7467 (t) cc_final: 0.7243 (t) REVERT: B 65 ASP cc_start: 0.7824 (p0) cc_final: 0.7474 (p0) REVERT: B 73 ARG cc_start: 0.8154 (ttm110) cc_final: 0.7874 (ttm110) REVERT: B 189 ARG cc_start: 0.7677 (mtm110) cc_final: 0.7435 (mtt90) REVERT: B 212 ASN cc_start: 0.8087 (t0) cc_final: 0.7536 (t0) REVERT: B 214 PHE cc_start: 0.8315 (m-80) cc_final: 0.8009 (m-80) REVERT: B 296 VAL cc_start: 0.8259 (t) cc_final: 0.7987 (m) REVERT: B 432 GLU cc_start: 0.7231 (mp0) cc_final: 0.6647 (mp0) REVERT: B 469 GLU cc_start: 0.8225 (tt0) cc_final: 0.7942 (tt0) REVERT: C 38 MET cc_start: 0.8407 (ttp) cc_final: 0.8192 (ttp) REVERT: C 65 ASP cc_start: 0.7769 (p0) cc_final: 0.7568 (p0) REVERT: C 69 LYS cc_start: 0.8827 (ttmm) cc_final: 0.8517 (ttmm) REVERT: C 73 ARG cc_start: 0.8145 (ttm110) cc_final: 0.7865 (ttm110) REVERT: C 76 ASP cc_start: 0.7862 (m-30) cc_final: 0.7485 (m-30) REVERT: C 83 TYR cc_start: 0.8230 (t80) cc_final: 0.7978 (t80) REVERT: C 177 ASP cc_start: 0.8251 (t70) cc_final: 0.8042 (t0) REVERT: C 212 ASN cc_start: 0.8189 (t0) cc_final: 0.7803 (t0) REVERT: C 263 LYS cc_start: 0.8253 (mtpt) cc_final: 0.7989 (mtpt) REVERT: C 274 TYR cc_start: 0.8667 (m-80) cc_final: 0.7943 (m-80) REVERT: C 297 ASP cc_start: 0.7775 (m-30) cc_final: 0.7481 (m-30) REVERT: C 314 SER cc_start: 0.8444 (m) cc_final: 0.8220 (p) REVERT: C 353 GLU cc_start: 0.7253 (tt0) cc_final: 0.6904 (tt0) REVERT: C 464 LYS cc_start: 0.8284 (mtpp) cc_final: 0.8071 (mtpp) REVERT: C 469 GLU cc_start: 0.8216 (tt0) cc_final: 0.7971 (tp30) REVERT: G 28 SER cc_start: 0.8692 (m) cc_final: 0.8340 (p) REVERT: H 28 SER cc_start: 0.8626 (m) cc_final: 0.8250 (p) outliers start: 42 outliers final: 24 residues processed: 447 average time/residue: 0.2991 time to fit residues: 187.0742 Evaluate side-chains 434 residues out of total 1692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 410 time to evaluate : 1.703 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 19 GLN Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 284 LEU Chi-restraints excluded: chain A residue 406 ASP Chi-restraints excluded: chain A residue 416 GLU Chi-restraints excluded: chain A residue 467 LEU Chi-restraints excluded: chain B residue 19 GLN Chi-restraints excluded: chain B residue 82 LEU Chi-restraints excluded: chain B residue 92 VAL Chi-restraints excluded: chain B residue 134 LEU Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 284 LEU Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 406 ASP Chi-restraints excluded: chain B residue 416 GLU Chi-restraints excluded: chain C residue 19 GLN Chi-restraints excluded: chain C residue 21 ASP Chi-restraints excluded: chain C residue 148 LYS Chi-restraints excluded: chain C residue 211 THR Chi-restraints excluded: chain C residue 227 LYS Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 257 LEU Chi-restraints excluded: chain C residue 284 LEU Chi-restraints excluded: chain C residue 416 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 96 optimal weight: 2.9990 chunk 54 optimal weight: 0.9990 chunk 145 optimal weight: 2.9990 chunk 118 optimal weight: 0.9980 chunk 48 optimal weight: 0.8980 chunk 174 optimal weight: 0.0770 chunk 188 optimal weight: 0.0470 chunk 155 optimal weight: 3.9990 chunk 173 optimal weight: 0.7980 chunk 59 optimal weight: 0.4980 chunk 140 optimal weight: 2.9990 overall best weight: 0.4636 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 27 HIS A 305 ASN A 380 ASN B 205 GLN B 380 ASN F 37 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7449 moved from start: 0.1839 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 15450 Z= 0.168 Angle : 0.496 6.629 20919 Z= 0.263 Chirality : 0.043 0.147 2469 Planarity : 0.003 0.044 2673 Dihedral : 4.833 82.979 2136 Min Nonbonded Distance : 2.208 Molprobity Statistics. All-atom Clashscore : 4.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.09 % Favored : 98.91 % Rotamer: Outliers : 1.95 % Allowed : 11.47 % Favored : 86.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.99 (0.19), residues: 1932 helix: 1.45 (0.25), residues: 450 sheet: 0.58 (0.21), residues: 576 loop : 0.45 (0.21), residues: 906 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP H 118 HIS 0.002 0.000 HIS C 206 PHE 0.010 0.001 PHE A 346 TYR 0.022 0.002 TYR B 207 ARG 0.005 0.000 ARG A 47 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3864 Ramachandran restraints generated. 1932 Oldfield, 0 Emsley, 1932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3864 Ramachandran restraints generated. 1932 Oldfield, 0 Emsley, 1932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 456 residues out of total 1692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 423 time to evaluate : 1.707 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 57 ILE cc_start: 0.8687 (mm) cc_final: 0.8334 (mm) REVERT: A 66 GLN cc_start: 0.7737 (tm-30) cc_final: 0.7424 (tm-30) REVERT: A 70 GLN cc_start: 0.8533 (tp40) cc_final: 0.8208 (tp40) REVERT: A 73 ARG cc_start: 0.8113 (ttm110) cc_final: 0.7723 (ttm110) REVERT: A 182 GLU cc_start: 0.7930 (mt-10) cc_final: 0.7703 (mt-10) REVERT: A 190 LEU cc_start: 0.8873 (mt) cc_final: 0.8630 (mp) REVERT: A 205 GLN cc_start: 0.7980 (mt0) cc_final: 0.7761 (mt0) REVERT: A 263 LYS cc_start: 0.8180 (mtpt) cc_final: 0.7947 (mtpt) REVERT: A 270 ASP cc_start: 0.7575 (t0) cc_final: 0.7322 (t0) REVERT: A 331 CYS cc_start: 0.7478 (m) cc_final: 0.7227 (m) REVERT: A 362 GLN cc_start: 0.8212 (mm-40) cc_final: 0.7961 (mm-40) REVERT: A 432 GLU cc_start: 0.7450 (mp0) cc_final: 0.7114 (mp0) REVERT: B 63 CYS cc_start: 0.7405 (t) cc_final: 0.7134 (t) REVERT: B 65 ASP cc_start: 0.7737 (p0) cc_final: 0.7455 (p0) REVERT: B 73 ARG cc_start: 0.8085 (ttm110) cc_final: 0.7831 (ttm110) REVERT: B 189 ARG cc_start: 0.7624 (mtm110) cc_final: 0.7421 (mtt90) REVERT: B 212 ASN cc_start: 0.8103 (t0) cc_final: 0.7548 (t0) REVERT: B 214 PHE cc_start: 0.8216 (m-80) cc_final: 0.7957 (m-80) REVERT: B 281 ARG cc_start: 0.7860 (mtm-85) cc_final: 0.7628 (mtm-85) REVERT: B 296 VAL cc_start: 0.8238 (t) cc_final: 0.7987 (m) REVERT: B 432 GLU cc_start: 0.7235 (mp0) cc_final: 0.6657 (mp0) REVERT: B 469 GLU cc_start: 0.8202 (tt0) cc_final: 0.7962 (tt0) REVERT: C 21 ASP cc_start: 0.7952 (OUTLIER) cc_final: 0.7750 (m-30) REVERT: C 69 LYS cc_start: 0.8811 (ttmm) cc_final: 0.8515 (ttmm) REVERT: C 73 ARG cc_start: 0.8087 (ttm110) cc_final: 0.7807 (ttm110) REVERT: C 76 ASP cc_start: 0.7856 (m-30) cc_final: 0.7540 (m-30) REVERT: C 83 TYR cc_start: 0.8190 (t80) cc_final: 0.7936 (t80) REVERT: C 89 GLN cc_start: 0.7614 (tp40) cc_final: 0.7005 (pt0) REVERT: C 177 ASP cc_start: 0.8224 (t70) cc_final: 0.8020 (t0) REVERT: C 212 ASN cc_start: 0.8158 (t0) cc_final: 0.7808 (t0) REVERT: C 263 LYS cc_start: 0.8241 (mtpt) cc_final: 0.7962 (mtpt) REVERT: C 274 TYR cc_start: 0.8648 (m-80) cc_final: 0.7868 (m-80) REVERT: C 297 ASP cc_start: 0.7806 (m-30) cc_final: 0.7491 (m-30) REVERT: C 314 SER cc_start: 0.8454 (m) cc_final: 0.8219 (p) REVERT: C 353 GLU cc_start: 0.7194 (tt0) cc_final: 0.6879 (tt0) REVERT: C 464 LYS cc_start: 0.8276 (mtpp) cc_final: 0.8056 (mtpp) REVERT: C 469 GLU cc_start: 0.8210 (tt0) cc_final: 0.7950 (tp30) REVERT: G 28 SER cc_start: 0.8722 (m) cc_final: 0.8363 (p) REVERT: H 28 SER cc_start: 0.8582 (m) cc_final: 0.8279 (p) outliers start: 33 outliers final: 24 residues processed: 434 average time/residue: 0.3000 time to fit residues: 184.8225 Evaluate side-chains 430 residues out of total 1692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 405 time to evaluate : 1.566 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 237 THR Chi-restraints excluded: chain A residue 284 LEU Chi-restraints excluded: chain A residue 406 ASP Chi-restraints excluded: chain A residue 416 GLU Chi-restraints excluded: chain A residue 467 LEU Chi-restraints excluded: chain B residue 82 LEU Chi-restraints excluded: chain B residue 91 ASP Chi-restraints excluded: chain B residue 92 VAL Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 284 LEU Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 406 ASP Chi-restraints excluded: chain B residue 416 GLU Chi-restraints excluded: chain B residue 451 LEU Chi-restraints excluded: chain C residue 21 ASP Chi-restraints excluded: chain C residue 88 LEU Chi-restraints excluded: chain C residue 211 THR Chi-restraints excluded: chain C residue 227 LYS Chi-restraints excluded: chain C residue 239 ILE Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 284 LEU Chi-restraints excluded: chain C residue 406 ASP Chi-restraints excluded: chain C residue 459 GLU Chi-restraints excluded: chain H residue 58 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 172 optimal weight: 0.0060 chunk 131 optimal weight: 1.9990 chunk 90 optimal weight: 0.6980 chunk 19 optimal weight: 2.9990 chunk 83 optimal weight: 2.9990 chunk 117 optimal weight: 1.9990 chunk 175 optimal weight: 4.9990 chunk 185 optimal weight: 0.2980 chunk 91 optimal weight: 3.9990 chunk 166 optimal weight: 1.9990 chunk 50 optimal weight: 1.9990 overall best weight: 1.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 229 GLN A 279 GLN A 305 ASN A 380 ASN B 380 ASN C 305 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7474 moved from start: 0.2196 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 15450 Z= 0.276 Angle : 0.533 7.420 20919 Z= 0.280 Chirality : 0.044 0.165 2469 Planarity : 0.004 0.044 2673 Dihedral : 4.992 81.766 2136 Min Nonbonded Distance : 2.203 Molprobity Statistics. All-atom Clashscore : 5.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.81 % Favored : 98.19 % Rotamer: Outliers : 3.01 % Allowed : 12.77 % Favored : 84.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.84 (0.19), residues: 1932 helix: 1.47 (0.25), residues: 450 sheet: 0.43 (0.21), residues: 576 loop : 0.32 (0.21), residues: 906 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP E 118 HIS 0.001 0.000 HIS C 206 PHE 0.015 0.002 PHE B 427 TYR 0.018 0.002 TYR C 251 ARG 0.007 0.000 ARG A 281 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3864 Ramachandran restraints generated. 1932 Oldfield, 0 Emsley, 1932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3864 Ramachandran restraints generated. 1932 Oldfield, 0 Emsley, 1932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 485 residues out of total 1692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 434 time to evaluate : 1.631 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 57 ILE cc_start: 0.8704 (mm) cc_final: 0.8406 (mm) REVERT: A 66 GLN cc_start: 0.7763 (tm-30) cc_final: 0.7495 (tm-30) REVERT: A 70 GLN cc_start: 0.8555 (tp40) cc_final: 0.8323 (tp-100) REVERT: A 73 ARG cc_start: 0.8152 (ttm110) cc_final: 0.7836 (ttm110) REVERT: A 190 LEU cc_start: 0.8956 (mt) cc_final: 0.8711 (mp) REVERT: A 205 GLN cc_start: 0.8039 (mt0) cc_final: 0.7810 (mt0) REVERT: A 270 ASP cc_start: 0.7573 (t0) cc_final: 0.7295 (t0) REVERT: A 294 TYR cc_start: 0.8659 (m-80) cc_final: 0.8350 (m-80) REVERT: A 331 CYS cc_start: 0.7463 (m) cc_final: 0.7220 (m) REVERT: A 362 GLN cc_start: 0.8262 (mm-40) cc_final: 0.7953 (mm-40) REVERT: A 432 GLU cc_start: 0.7479 (mp0) cc_final: 0.7159 (mp0) REVERT: B 63 CYS cc_start: 0.7354 (t) cc_final: 0.7076 (t) REVERT: B 73 ARG cc_start: 0.8198 (ttm110) cc_final: 0.7899 (ttm110) REVERT: B 169 ILE cc_start: 0.8518 (mt) cc_final: 0.8312 (mt) REVERT: B 212 ASN cc_start: 0.8137 (t0) cc_final: 0.7643 (t0) REVERT: B 238 ASN cc_start: 0.7632 (m-40) cc_final: 0.7371 (m-40) REVERT: B 296 VAL cc_start: 0.8226 (t) cc_final: 0.7956 (m) REVERT: B 428 ASN cc_start: 0.7823 (t0) cc_final: 0.7534 (t0) REVERT: B 469 GLU cc_start: 0.8184 (tt0) cc_final: 0.7962 (tt0) REVERT: C 21 ASP cc_start: 0.7938 (OUTLIER) cc_final: 0.7725 (m-30) REVERT: C 69 LYS cc_start: 0.8820 (ttmm) cc_final: 0.8556 (ttmm) REVERT: C 177 ASP cc_start: 0.8234 (t70) cc_final: 0.8015 (t0) REVERT: C 182 GLU cc_start: 0.7940 (mt-10) cc_final: 0.7693 (mt-10) REVERT: C 212 ASN cc_start: 0.8175 (t0) cc_final: 0.7925 (t0) REVERT: C 263 LYS cc_start: 0.8209 (mtpt) cc_final: 0.7893 (mtpt) REVERT: C 278 LEU cc_start: 0.8510 (OUTLIER) cc_final: 0.8150 (mt) REVERT: C 297 ASP cc_start: 0.7765 (m-30) cc_final: 0.7433 (m-30) REVERT: C 314 SER cc_start: 0.8437 (m) cc_final: 0.8212 (p) REVERT: C 464 LYS cc_start: 0.8291 (mtpp) cc_final: 0.8048 (mtpp) REVERT: C 469 GLU cc_start: 0.8199 (tt0) cc_final: 0.7961 (tp30) REVERT: G 28 SER cc_start: 0.8811 (m) cc_final: 0.8425 (p) REVERT: H 28 SER cc_start: 0.8636 (m) cc_final: 0.8349 (p) REVERT: H 118 TRP cc_start: 0.8334 (m100) cc_final: 0.7967 (m100) REVERT: I 28 SER cc_start: 0.8779 (m) cc_final: 0.8408 (p) outliers start: 51 outliers final: 32 residues processed: 454 average time/residue: 0.2896 time to fit residues: 185.5448 Evaluate side-chains 453 residues out of total 1692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 419 time to evaluate : 1.604 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 ILE Chi-restraints excluded: chain A residue 156 LYS Chi-restraints excluded: chain A residue 237 THR Chi-restraints excluded: chain A residue 278 LEU Chi-restraints excluded: chain A residue 284 LEU Chi-restraints excluded: chain A residue 401 ILE Chi-restraints excluded: chain A residue 409 VAL Chi-restraints excluded: chain A residue 416 GLU Chi-restraints excluded: chain A residue 419 THR Chi-restraints excluded: chain A residue 444 THR Chi-restraints excluded: chain A residue 467 LEU Chi-restraints excluded: chain B residue 68 ILE Chi-restraints excluded: chain B residue 82 LEU Chi-restraints excluded: chain B residue 92 VAL Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 278 LEU Chi-restraints excluded: chain B residue 284 LEU Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 406 ASP Chi-restraints excluded: chain B residue 416 GLU Chi-restraints excluded: chain B residue 451 LEU Chi-restraints excluded: chain C residue 21 ASP Chi-restraints excluded: chain C residue 88 LEU Chi-restraints excluded: chain C residue 148 LYS Chi-restraints excluded: chain C residue 211 THR Chi-restraints excluded: chain C residue 227 LYS Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 278 LEU Chi-restraints excluded: chain C residue 284 LEU Chi-restraints excluded: chain C residue 317 MET Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 406 ASP Chi-restraints excluded: chain C residue 416 GLU Chi-restraints excluded: chain H residue 30 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 154 optimal weight: 3.9990 chunk 105 optimal weight: 2.9990 chunk 2 optimal weight: 0.9980 chunk 138 optimal weight: 0.9980 chunk 76 optimal weight: 2.9990 chunk 158 optimal weight: 3.9990 chunk 128 optimal weight: 4.9990 chunk 0 optimal weight: 1.9990 chunk 94 optimal weight: 1.9990 chunk 166 optimal weight: 0.0010 chunk 46 optimal weight: 0.1980 overall best weight: 0.8388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 229 GLN A 305 ASN A 380 ASN B 70 GLN B 305 ASN B 380 ASN C 305 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7468 moved from start: 0.2378 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 15450 Z= 0.237 Angle : 0.514 10.557 20919 Z= 0.268 Chirality : 0.043 0.148 2469 Planarity : 0.004 0.046 2673 Dihedral : 4.948 80.724 2136 Min Nonbonded Distance : 2.210 Molprobity Statistics. All-atom Clashscore : 5.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.50 % Favored : 98.50 % Rotamer: Outliers : 3.19 % Allowed : 14.18 % Favored : 82.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.86 (0.19), residues: 1932 helix: 1.53 (0.25), residues: 450 sheet: 0.43 (0.21), residues: 576 loop : 0.31 (0.21), residues: 906 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP E 118 HIS 0.001 0.000 HIS C 315 PHE 0.012 0.001 PHE B 427 TYR 0.017 0.002 TYR B 207 ARG 0.005 0.000 ARG A 47 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3864 Ramachandran restraints generated. 1932 Oldfield, 0 Emsley, 1932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3864 Ramachandran restraints generated. 1932 Oldfield, 0 Emsley, 1932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 473 residues out of total 1692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 419 time to evaluate : 1.678 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 66 GLN cc_start: 0.7721 (tm-30) cc_final: 0.7467 (tm-30) REVERT: A 70 GLN cc_start: 0.8539 (tp40) cc_final: 0.8037 (tp-100) REVERT: A 73 ARG cc_start: 0.8112 (ttm110) cc_final: 0.7784 (ttm110) REVERT: A 190 LEU cc_start: 0.9064 (mt) cc_final: 0.8832 (mp) REVERT: A 270 ASP cc_start: 0.7586 (t0) cc_final: 0.7324 (t0) REVERT: A 294 TYR cc_start: 0.8651 (m-80) cc_final: 0.8325 (m-80) REVERT: A 331 CYS cc_start: 0.7495 (m) cc_final: 0.7220 (m) REVERT: A 432 GLU cc_start: 0.7481 (mp0) cc_final: 0.7161 (mp0) REVERT: B 63 CYS cc_start: 0.7507 (t) cc_final: 0.7211 (t) REVERT: B 73 ARG cc_start: 0.8207 (ttm110) cc_final: 0.7916 (ttm110) REVERT: B 169 ILE cc_start: 0.8469 (mt) cc_final: 0.8235 (mt) REVERT: B 212 ASN cc_start: 0.8136 (t0) cc_final: 0.7651 (t0) REVERT: B 238 ASN cc_start: 0.7602 (m-40) cc_final: 0.7325 (t0) REVERT: B 281 ARG cc_start: 0.7897 (mtm-85) cc_final: 0.7651 (mtm-85) REVERT: B 428 ASN cc_start: 0.7809 (t0) cc_final: 0.7499 (t0) REVERT: C 53 LEU cc_start: 0.8723 (mt) cc_final: 0.8450 (mp) REVERT: C 69 LYS cc_start: 0.8794 (ttmm) cc_final: 0.8546 (ttmm) REVERT: C 169 ILE cc_start: 0.8076 (mt) cc_final: 0.7875 (mt) REVERT: C 177 ASP cc_start: 0.8258 (t70) cc_final: 0.8020 (t0) REVERT: C 182 GLU cc_start: 0.7946 (mt-10) cc_final: 0.7641 (mt-10) REVERT: C 212 ASN cc_start: 0.8180 (t0) cc_final: 0.7819 (t0) REVERT: C 263 LYS cc_start: 0.8172 (mtpt) cc_final: 0.7849 (mtpt) REVERT: C 278 LEU cc_start: 0.8499 (OUTLIER) cc_final: 0.8168 (mt) REVERT: C 297 ASP cc_start: 0.7797 (m-30) cc_final: 0.7449 (m-30) REVERT: C 314 SER cc_start: 0.8447 (m) cc_final: 0.8222 (p) REVERT: C 464 LYS cc_start: 0.8278 (mtpp) cc_final: 0.8070 (mtpp) REVERT: C 469 GLU cc_start: 0.8174 (tt0) cc_final: 0.7939 (tp30) REVERT: G 28 SER cc_start: 0.8829 (m) cc_final: 0.8445 (p) REVERT: G 37 LYS cc_start: 0.8348 (ttpt) cc_final: 0.7948 (ttpp) REVERT: H 28 SER cc_start: 0.8740 (m) cc_final: 0.8477 (p) REVERT: H 118 TRP cc_start: 0.8342 (m100) cc_final: 0.7965 (m100) REVERT: I 28 SER cc_start: 0.8772 (m) cc_final: 0.8412 (p) outliers start: 54 outliers final: 36 residues processed: 442 average time/residue: 0.3008 time to fit residues: 187.2106 Evaluate side-chains 448 residues out of total 1692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 411 time to evaluate : 1.502 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 74 LEU Chi-restraints excluded: chain A residue 80 ILE Chi-restraints excluded: chain A residue 114 VAL Chi-restraints excluded: chain A residue 237 THR Chi-restraints excluded: chain A residue 284 LEU Chi-restraints excluded: chain A residue 401 ILE Chi-restraints excluded: chain A residue 409 VAL Chi-restraints excluded: chain A residue 416 GLU Chi-restraints excluded: chain A residue 419 THR Chi-restraints excluded: chain B residue 91 ASP Chi-restraints excluded: chain B residue 92 VAL Chi-restraints excluded: chain B residue 197 LEU Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 272 ASN Chi-restraints excluded: chain B residue 278 LEU Chi-restraints excluded: chain B residue 284 LEU Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 441 ASP Chi-restraints excluded: chain B residue 451 LEU Chi-restraints excluded: chain C residue 88 LEU Chi-restraints excluded: chain C residue 172 ILE Chi-restraints excluded: chain C residue 211 THR Chi-restraints excluded: chain C residue 227 LYS Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 278 LEU Chi-restraints excluded: chain C residue 284 LEU Chi-restraints excluded: chain C residue 317 MET Chi-restraints excluded: chain C residue 406 ASP Chi-restraints excluded: chain C residue 441 ASP Chi-restraints excluded: chain C residue 459 GLU Chi-restraints excluded: chain G residue 30 SER Chi-restraints excluded: chain G residue 55 SER Chi-restraints excluded: chain H residue 30 SER Chi-restraints excluded: chain H residue 58 SER Chi-restraints excluded: chain H residue 91 MET Chi-restraints excluded: chain I residue 55 SER Chi-restraints excluded: chain I residue 126 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 62 optimal weight: 1.9990 chunk 167 optimal weight: 0.7980 chunk 36 optimal weight: 1.9990 chunk 108 optimal weight: 0.8980 chunk 45 optimal weight: 0.5980 chunk 185 optimal weight: 4.9990 chunk 154 optimal weight: 0.0370 chunk 86 optimal weight: 0.0070 chunk 15 optimal weight: 4.9990 chunk 61 optimal weight: 0.7980 chunk 97 optimal weight: 1.9990 overall best weight: 0.4476 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 205 GLN A 279 GLN A 305 ASN A 380 ASN B 70 GLN B 305 ASN B 380 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7449 moved from start: 0.2496 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.030 15450 Z= 0.159 Angle : 0.483 10.394 20919 Z= 0.252 Chirality : 0.042 0.147 2469 Planarity : 0.003 0.047 2673 Dihedral : 4.805 79.320 2136 Min Nonbonded Distance : 2.212 Molprobity Statistics. All-atom Clashscore : 5.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.40 % Favored : 98.60 % Rotamer: Outliers : 2.84 % Allowed : 15.72 % Favored : 81.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.00 (0.20), residues: 1932 helix: 1.71 (0.26), residues: 450 sheet: 0.55 (0.22), residues: 546 loop : 0.33 (0.21), residues: 936 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP H 118 HIS 0.003 0.000 HIS C 206 PHE 0.011 0.001 PHE C 346 TYR 0.013 0.001 TYR C 338 ARG 0.007 0.000 ARG A 47 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3864 Ramachandran restraints generated. 1932 Oldfield, 0 Emsley, 1932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3864 Ramachandran restraints generated. 1932 Oldfield, 0 Emsley, 1932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 449 residues out of total 1692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 401 time to evaluate : 1.779 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 70 GLN cc_start: 0.8524 (tp40) cc_final: 0.7959 (tp-100) REVERT: A 73 ARG cc_start: 0.8074 (ttm110) cc_final: 0.7765 (ttm110) REVERT: A 190 LEU cc_start: 0.9047 (mt) cc_final: 0.8807 (mp) REVERT: A 212 ASN cc_start: 0.8078 (t0) cc_final: 0.7684 (t0) REVERT: A 270 ASP cc_start: 0.7581 (t0) cc_final: 0.7318 (t0) REVERT: A 294 TYR cc_start: 0.8595 (m-80) cc_final: 0.8321 (m-80) REVERT: A 331 CYS cc_start: 0.7507 (m) cc_final: 0.7252 (m) REVERT: A 432 GLU cc_start: 0.7471 (mp0) cc_final: 0.7153 (mp0) REVERT: A 459 GLU cc_start: 0.7734 (mt-10) cc_final: 0.7416 (mt-10) REVERT: B 63 CYS cc_start: 0.7538 (t) cc_final: 0.7274 (t) REVERT: B 73 ARG cc_start: 0.8113 (ttm110) cc_final: 0.7855 (ttm170) REVERT: B 92 VAL cc_start: 0.7308 (OUTLIER) cc_final: 0.6944 (m) REVERT: B 169 ILE cc_start: 0.8437 (mt) cc_final: 0.8195 (mt) REVERT: B 212 ASN cc_start: 0.8105 (t0) cc_final: 0.7697 (t0) REVERT: B 238 ASN cc_start: 0.7572 (m-40) cc_final: 0.7299 (t0) REVERT: B 281 ARG cc_start: 0.7888 (mtm-85) cc_final: 0.7660 (mtm-85) REVERT: B 296 VAL cc_start: 0.8248 (t) cc_final: 0.7988 (m) REVERT: B 400 ARG cc_start: 0.8042 (OUTLIER) cc_final: 0.7520 (ttm-80) REVERT: B 428 ASN cc_start: 0.7766 (t0) cc_final: 0.7442 (t0) REVERT: C 42 GLN cc_start: 0.8085 (mm-40) cc_final: 0.7815 (mm-40) REVERT: C 53 LEU cc_start: 0.8712 (mt) cc_final: 0.8404 (mp) REVERT: C 69 LYS cc_start: 0.8765 (ttmm) cc_final: 0.8537 (ttmm) REVERT: C 169 ILE cc_start: 0.8044 (mt) cc_final: 0.7812 (mt) REVERT: C 177 ASP cc_start: 0.8250 (t70) cc_final: 0.8023 (t0) REVERT: C 182 GLU cc_start: 0.7914 (mt-10) cc_final: 0.7623 (mt-10) REVERT: C 193 GLU cc_start: 0.7950 (pm20) cc_final: 0.7529 (pm20) REVERT: C 212 ASN cc_start: 0.8182 (t0) cc_final: 0.7954 (t0) REVERT: C 263 LYS cc_start: 0.8157 (mtpt) cc_final: 0.7838 (mtpt) REVERT: C 297 ASP cc_start: 0.7788 (m-30) cc_final: 0.7449 (m-30) REVERT: C 314 SER cc_start: 0.8447 (m) cc_final: 0.8207 (p) REVERT: C 464 LYS cc_start: 0.8265 (mtpp) cc_final: 0.8041 (mtpp) REVERT: C 469 GLU cc_start: 0.8177 (tt0) cc_final: 0.7945 (tp30) REVERT: G 28 SER cc_start: 0.8873 (m) cc_final: 0.8491 (p) REVERT: G 37 LYS cc_start: 0.8353 (ttpt) cc_final: 0.7971 (ttpp) REVERT: H 28 SER cc_start: 0.8772 (m) cc_final: 0.8486 (p) REVERT: H 118 TRP cc_start: 0.8349 (m100) cc_final: 0.7955 (m100) REVERT: I 28 SER cc_start: 0.8751 (m) cc_final: 0.8398 (p) outliers start: 48 outliers final: 31 residues processed: 421 average time/residue: 0.3002 time to fit residues: 177.3924 Evaluate side-chains 433 residues out of total 1692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 400 time to evaluate : 1.630 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 74 LEU Chi-restraints excluded: chain A residue 237 THR Chi-restraints excluded: chain A residue 284 LEU Chi-restraints excluded: chain A residue 406 ASP Chi-restraints excluded: chain A residue 409 VAL Chi-restraints excluded: chain A residue 416 GLU Chi-restraints excluded: chain A residue 419 THR Chi-restraints excluded: chain A residue 444 THR Chi-restraints excluded: chain B residue 76 ASP Chi-restraints excluded: chain B residue 91 ASP Chi-restraints excluded: chain B residue 92 VAL Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 272 ASN Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 284 LEU Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 400 ARG Chi-restraints excluded: chain B residue 406 ASP Chi-restraints excluded: chain B residue 451 LEU Chi-restraints excluded: chain C residue 76 ASP Chi-restraints excluded: chain C residue 88 LEU Chi-restraints excluded: chain C residue 211 THR Chi-restraints excluded: chain C residue 227 LYS Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 284 LEU Chi-restraints excluded: chain C residue 317 MET Chi-restraints excluded: chain C residue 406 ASP Chi-restraints excluded: chain C residue 441 ASP Chi-restraints excluded: chain C residue 459 GLU Chi-restraints excluded: chain G residue 30 SER Chi-restraints excluded: chain H residue 58 SER Chi-restraints excluded: chain H residue 91 MET Chi-restraints excluded: chain I residue 55 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 179 optimal weight: 1.9990 chunk 20 optimal weight: 1.9990 chunk 105 optimal weight: 2.9990 chunk 135 optimal weight: 3.9990 chunk 156 optimal weight: 6.9990 chunk 103 optimal weight: 0.8980 chunk 185 optimal weight: 1.9990 chunk 115 optimal weight: 0.8980 chunk 112 optimal weight: 0.5980 chunk 85 optimal weight: 2.9990 chunk 114 optimal weight: 0.7980 overall best weight: 1.0382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 305 ASN A 380 ASN B 302 ASN B 305 ASN B 380 ASN C 305 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7474 moved from start: 0.2604 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 15450 Z= 0.292 Angle : 0.532 9.910 20919 Z= 0.277 Chirality : 0.044 0.147 2469 Planarity : 0.004 0.050 2673 Dihedral : 4.889 77.658 2136 Min Nonbonded Distance : 2.207 Molprobity Statistics. All-atom Clashscore : 5.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.81 % Favored : 98.19 % Rotamer: Outliers : 3.25 % Allowed : 15.54 % Favored : 81.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.80 (0.19), residues: 1932 helix: 1.52 (0.25), residues: 465 sheet: 0.41 (0.21), residues: 579 loop : 0.21 (0.21), residues: 888 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP H 118 HIS 0.002 0.000 HIS C 315 PHE 0.017 0.002 PHE B 427 TYR 0.022 0.002 TYR C 338 ARG 0.006 0.000 ARG A 47 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3864 Ramachandran restraints generated. 1932 Oldfield, 0 Emsley, 1932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3864 Ramachandran restraints generated. 1932 Oldfield, 0 Emsley, 1932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 478 residues out of total 1692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 423 time to evaluate : 1.493 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 70 GLN cc_start: 0.8547 (tp40) cc_final: 0.8006 (tp40) REVERT: A 73 ARG cc_start: 0.8108 (ttm110) cc_final: 0.7802 (ttm110) REVERT: A 190 LEU cc_start: 0.9051 (mt) cc_final: 0.8819 (mp) REVERT: A 212 ASN cc_start: 0.8101 (t0) cc_final: 0.7704 (t0) REVERT: A 260 GLU cc_start: 0.8015 (mt-10) cc_final: 0.7814 (mt-10) REVERT: A 270 ASP cc_start: 0.7608 (t0) cc_final: 0.7317 (t0) REVERT: A 294 TYR cc_start: 0.8641 (m-80) cc_final: 0.8427 (m-80) REVERT: A 331 CYS cc_start: 0.7502 (m) cc_final: 0.7230 (m) REVERT: A 362 GLN cc_start: 0.8273 (mm-40) cc_final: 0.7973 (mm-40) REVERT: A 432 GLU cc_start: 0.7529 (mp0) cc_final: 0.7212 (mp0) REVERT: B 73 ARG cc_start: 0.8216 (ttm110) cc_final: 0.7950 (ttm170) REVERT: B 212 ASN cc_start: 0.8137 (t0) cc_final: 0.7670 (t0) REVERT: B 238 ASN cc_start: 0.7621 (m-40) cc_final: 0.7346 (t0) REVERT: B 296 VAL cc_start: 0.8246 (t) cc_final: 0.7959 (m) REVERT: B 331 CYS cc_start: 0.7497 (m) cc_final: 0.7253 (m) REVERT: B 400 ARG cc_start: 0.8060 (OUTLIER) cc_final: 0.7514 (ttm-80) REVERT: B 428 ASN cc_start: 0.7836 (t0) cc_final: 0.7508 (t0) REVERT: C 53 LEU cc_start: 0.8704 (mt) cc_final: 0.8415 (mp) REVERT: C 69 LYS cc_start: 0.8784 (ttmm) cc_final: 0.8538 (ttmm) REVERT: C 177 ASP cc_start: 0.8250 (t70) cc_final: 0.8005 (t0) REVERT: C 182 GLU cc_start: 0.7933 (mt-10) cc_final: 0.7640 (mt-10) REVERT: C 193 GLU cc_start: 0.8051 (pm20) cc_final: 0.7632 (pm20) REVERT: C 212 ASN cc_start: 0.8209 (t0) cc_final: 0.7827 (t0) REVERT: C 278 LEU cc_start: 0.8494 (OUTLIER) cc_final: 0.8169 (mt) REVERT: C 297 ASP cc_start: 0.7756 (m-30) cc_final: 0.7422 (m-30) REVERT: C 314 SER cc_start: 0.8451 (m) cc_final: 0.8231 (p) REVERT: C 469 GLU cc_start: 0.8180 (tt0) cc_final: 0.7948 (tp30) REVERT: G 28 SER cc_start: 0.8882 (m) cc_final: 0.8518 (p) REVERT: H 28 SER cc_start: 0.8768 (m) cc_final: 0.8499 (p) REVERT: H 118 TRP cc_start: 0.8361 (m100) cc_final: 0.7929 (m100) REVERT: I 28 SER cc_start: 0.8802 (m) cc_final: 0.8447 (p) outliers start: 55 outliers final: 43 residues processed: 442 average time/residue: 0.2913 time to fit residues: 181.3429 Evaluate side-chains 454 residues out of total 1692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 409 time to evaluate : 1.560 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 74 LEU Chi-restraints excluded: chain A residue 80 ILE Chi-restraints excluded: chain A residue 172 ILE Chi-restraints excluded: chain A residue 278 LEU Chi-restraints excluded: chain A residue 284 LEU Chi-restraints excluded: chain A residue 401 ILE Chi-restraints excluded: chain A residue 409 VAL Chi-restraints excluded: chain A residue 416 GLU Chi-restraints excluded: chain A residue 419 THR Chi-restraints excluded: chain A residue 444 THR Chi-restraints excluded: chain B residue 68 ILE Chi-restraints excluded: chain B residue 76 ASP Chi-restraints excluded: chain B residue 82 LEU Chi-restraints excluded: chain B residue 86 LEU Chi-restraints excluded: chain B residue 92 VAL Chi-restraints excluded: chain B residue 187 ILE Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 272 ASN Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 278 LEU Chi-restraints excluded: chain B residue 284 LEU Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 400 ARG Chi-restraints excluded: chain B residue 406 ASP Chi-restraints excluded: chain B residue 412 ILE Chi-restraints excluded: chain B residue 441 ASP Chi-restraints excluded: chain B residue 451 LEU Chi-restraints excluded: chain C residue 76 ASP Chi-restraints excluded: chain C residue 88 LEU Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain C residue 211 THR Chi-restraints excluded: chain C residue 227 LYS Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 278 LEU Chi-restraints excluded: chain C residue 284 LEU Chi-restraints excluded: chain C residue 317 MET Chi-restraints excluded: chain C residue 406 ASP Chi-restraints excluded: chain C residue 441 ASP Chi-restraints excluded: chain C residue 468 GLU Chi-restraints excluded: chain G residue 30 SER Chi-restraints excluded: chain G residue 55 SER Chi-restraints excluded: chain H residue 58 SER Chi-restraints excluded: chain H residue 91 MET Chi-restraints excluded: chain I residue 55 SER Chi-restraints excluded: chain I residue 126 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 73 optimal weight: 0.9980 chunk 110 optimal weight: 0.9980 chunk 55 optimal weight: 0.9980 chunk 36 optimal weight: 2.9990 chunk 35 optimal weight: 0.0770 chunk 117 optimal weight: 0.8980 chunk 126 optimal weight: 0.5980 chunk 91 optimal weight: 0.8980 chunk 17 optimal weight: 0.8980 chunk 145 optimal weight: 0.8980 chunk 168 optimal weight: 3.9990 overall best weight: 0.6738 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 205 GLN A 229 GLN A 279 GLN A 305 ASN A 380 ASN B 70 GLN B 380 ASN C 305 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7459 moved from start: 0.2687 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 15450 Z= 0.206 Angle : 0.502 9.540 20919 Z= 0.261 Chirality : 0.043 0.147 2469 Planarity : 0.003 0.046 2673 Dihedral : 4.776 75.385 2136 Min Nonbonded Distance : 2.209 Molprobity Statistics. All-atom Clashscore : 5.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.45 % Favored : 98.55 % Rotamer: Outliers : 3.07 % Allowed : 16.19 % Favored : 80.73 % 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: 0.85 (0.19), residues: 1932 helix: 1.62 (0.25), residues: 465 sheet: 0.49 (0.22), residues: 549 loop : 0.17 (0.21), residues: 918 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP H 118 HIS 0.001 0.000 HIS C 315 PHE 0.012 0.001 PHE C 346 TYR 0.020 0.002 TYR B 207 ARG 0.007 0.000 ARG A 47 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3864 Ramachandran restraints generated. 1932 Oldfield, 0 Emsley, 1932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3864 Ramachandran restraints generated. 1932 Oldfield, 0 Emsley, 1932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 454 residues out of total 1692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 402 time to evaluate : 1.663 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 70 GLN cc_start: 0.8514 (tp40) cc_final: 0.7961 (tp-100) REVERT: A 73 ARG cc_start: 0.8076 (ttm110) cc_final: 0.7764 (ttm110) REVERT: A 190 LEU cc_start: 0.9045 (mt) cc_final: 0.8840 (mp) REVERT: A 205 GLN cc_start: 0.8110 (OUTLIER) cc_final: 0.7894 (mt0) REVERT: A 270 ASP cc_start: 0.7601 (t0) cc_final: 0.7320 (t0) REVERT: A 278 LEU cc_start: 0.8451 (OUTLIER) cc_final: 0.8073 (mt) REVERT: A 294 TYR cc_start: 0.8593 (m-80) cc_final: 0.8240 (m-80) REVERT: A 331 CYS cc_start: 0.7522 (m) cc_final: 0.7240 (m) REVERT: A 432 GLU cc_start: 0.7528 (mp0) cc_final: 0.7215 (mp0) REVERT: A 459 GLU cc_start: 0.7742 (mt-10) cc_final: 0.7413 (mt-10) REVERT: B 63 CYS cc_start: 0.7453 (t) cc_final: 0.7067 (t) REVERT: B 73 ARG cc_start: 0.8145 (ttm110) cc_final: 0.7873 (ttm170) REVERT: B 92 VAL cc_start: 0.7362 (OUTLIER) cc_final: 0.6994 (p) REVERT: B 212 ASN cc_start: 0.8125 (t0) cc_final: 0.7663 (t0) REVERT: B 237 THR cc_start: 0.8400 (m) cc_final: 0.7876 (p) REVERT: B 238 ASN cc_start: 0.7590 (m-40) cc_final: 0.7381 (t0) REVERT: B 296 VAL cc_start: 0.8242 (t) cc_final: 0.7976 (m) REVERT: B 400 ARG cc_start: 0.8035 (OUTLIER) cc_final: 0.7531 (ttm-80) REVERT: B 428 ASN cc_start: 0.7803 (t0) cc_final: 0.7465 (t0) REVERT: C 40 ILE cc_start: 0.8406 (OUTLIER) cc_final: 0.8095 (tt) REVERT: C 53 LEU cc_start: 0.8701 (mt) cc_final: 0.8418 (mp) REVERT: C 69 LYS cc_start: 0.8767 (ttmm) cc_final: 0.8532 (ttmm) REVERT: C 177 ASP cc_start: 0.8265 (t70) cc_final: 0.8017 (t0) REVERT: C 182 GLU cc_start: 0.7922 (mt-10) cc_final: 0.7615 (mt-10) REVERT: C 193 GLU cc_start: 0.7882 (pm20) cc_final: 0.7478 (pm20) REVERT: C 204 ASP cc_start: 0.7827 (t0) cc_final: 0.7602 (t0) REVERT: C 212 ASN cc_start: 0.8198 (t0) cc_final: 0.7828 (t0) REVERT: C 297 ASP cc_start: 0.7797 (m-30) cc_final: 0.7451 (m-30) REVERT: C 314 SER cc_start: 0.8440 (m) cc_final: 0.8223 (p) REVERT: C 469 GLU cc_start: 0.8182 (tt0) cc_final: 0.7946 (tp30) REVERT: D 65 LEU cc_start: 0.8604 (mp) cc_final: 0.8362 (mp) REVERT: G 28 SER cc_start: 0.8875 (m) cc_final: 0.8514 (p) REVERT: H 28 SER cc_start: 0.8738 (m) cc_final: 0.8481 (p) REVERT: H 118 TRP cc_start: 0.8358 (m100) cc_final: 0.7923 (m100) REVERT: I 28 SER cc_start: 0.8798 (m) cc_final: 0.8429 (p) outliers start: 52 outliers final: 39 residues processed: 422 average time/residue: 0.3111 time to fit residues: 185.2767 Evaluate side-chains 439 residues out of total 1692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 395 time to evaluate : 1.637 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 74 LEU Chi-restraints excluded: chain A residue 205 GLN Chi-restraints excluded: chain A residue 278 LEU Chi-restraints excluded: chain A residue 284 LEU Chi-restraints excluded: chain A residue 409 VAL Chi-restraints excluded: chain A residue 416 GLU Chi-restraints excluded: chain A residue 419 THR Chi-restraints excluded: chain A residue 444 THR Chi-restraints excluded: chain B residue 82 LEU Chi-restraints excluded: chain B residue 86 LEU Chi-restraints excluded: chain B residue 92 VAL Chi-restraints excluded: chain B residue 172 ILE Chi-restraints excluded: chain B residue 197 LEU Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 272 ASN Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 276 ILE Chi-restraints excluded: chain B residue 284 LEU Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 400 ARG Chi-restraints excluded: chain B residue 406 ASP Chi-restraints excluded: chain B residue 412 ILE Chi-restraints excluded: chain B residue 451 LEU Chi-restraints excluded: chain C residue 40 ILE Chi-restraints excluded: chain C residue 76 ASP Chi-restraints excluded: chain C residue 88 LEU Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain C residue 172 ILE Chi-restraints excluded: chain C residue 211 THR Chi-restraints excluded: chain C residue 227 LYS Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 284 LEU Chi-restraints excluded: chain C residue 288 LEU Chi-restraints excluded: chain C residue 317 MET Chi-restraints excluded: chain C residue 406 ASP Chi-restraints excluded: chain C residue 416 GLU Chi-restraints excluded: chain C residue 441 ASP Chi-restraints excluded: chain C residue 459 GLU Chi-restraints excluded: chain G residue 30 SER Chi-restraints excluded: chain G residue 55 SER Chi-restraints excluded: chain H residue 58 SER Chi-restraints excluded: chain H residue 91 MET Chi-restraints excluded: chain I residue 55 SER Chi-restraints excluded: chain I residue 126 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 177 optimal weight: 5.9990 chunk 161 optimal weight: 0.0870 chunk 172 optimal weight: 3.9990 chunk 103 optimal weight: 0.8980 chunk 75 optimal weight: 0.5980 chunk 135 optimal weight: 4.9990 chunk 52 optimal weight: 1.9990 chunk 155 optimal weight: 1.9990 chunk 163 optimal weight: 0.0030 chunk 171 optimal weight: 7.9990 chunk 113 optimal weight: 1.9990 overall best weight: 0.7170 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 302 ASN A 305 ASN A 380 ASN B 70 GLN B 380 ASN C 305 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7460 moved from start: 0.2741 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 15450 Z= 0.220 Angle : 0.512 9.346 20919 Z= 0.265 Chirality : 0.043 0.167 2469 Planarity : 0.003 0.043 2673 Dihedral : 4.724 73.234 2136 Min Nonbonded Distance : 2.210 Molprobity Statistics. All-atom Clashscore : 5.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.76 % Favored : 98.24 % Rotamer: Outliers : 2.60 % Allowed : 17.14 % Favored : 80.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.84 (0.19), residues: 1932 helix: 1.62 (0.26), residues: 456 sheet: 0.47 (0.22), residues: 558 loop : 0.18 (0.21), residues: 918 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP H 118 HIS 0.001 0.000 HIS C 315 PHE 0.012 0.001 PHE B 427 TYR 0.019 0.002 TYR C 338 ARG 0.007 0.000 ARG A 47 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3864 Ramachandran restraints generated. 1932 Oldfield, 0 Emsley, 1932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3864 Ramachandran restraints generated. 1932 Oldfield, 0 Emsley, 1932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 449 residues out of total 1692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 405 time to evaluate : 1.705 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 70 GLN cc_start: 0.8525 (tp40) cc_final: 0.7976 (tp-100) REVERT: A 73 ARG cc_start: 0.8081 (ttm110) cc_final: 0.7767 (ttm110) REVERT: A 190 LEU cc_start: 0.9057 (mt) cc_final: 0.8801 (mp) REVERT: A 270 ASP cc_start: 0.7615 (t0) cc_final: 0.7337 (t0) REVERT: A 278 LEU cc_start: 0.8484 (OUTLIER) cc_final: 0.8102 (mt) REVERT: A 294 TYR cc_start: 0.8591 (m-80) cc_final: 0.8245 (m-80) REVERT: A 331 CYS cc_start: 0.7516 (m) cc_final: 0.7238 (m) REVERT: A 431 LYS cc_start: 0.8032 (mmtt) cc_final: 0.7718 (mmtt) REVERT: A 432 GLU cc_start: 0.7526 (mp0) cc_final: 0.7217 (mp0) REVERT: B 63 CYS cc_start: 0.7455 (t) cc_final: 0.7071 (t) REVERT: B 73 ARG cc_start: 0.8101 (ttm110) cc_final: 0.7857 (ttm170) REVERT: B 92 VAL cc_start: 0.7352 (OUTLIER) cc_final: 0.6984 (p) REVERT: B 212 ASN cc_start: 0.8129 (t0) cc_final: 0.7681 (t0) REVERT: B 229 GLN cc_start: 0.8004 (tt0) cc_final: 0.7787 (tt0) REVERT: B 237 THR cc_start: 0.8372 (m) cc_final: 0.7865 (p) REVERT: B 281 ARG cc_start: 0.7911 (mtm-85) cc_final: 0.7687 (mtm-85) REVERT: B 296 VAL cc_start: 0.8238 (t) cc_final: 0.7973 (m) REVERT: B 400 ARG cc_start: 0.8033 (OUTLIER) cc_final: 0.7507 (ttm-80) REVERT: B 428 ASN cc_start: 0.7811 (t0) cc_final: 0.7478 (t0) REVERT: C 40 ILE cc_start: 0.8417 (OUTLIER) cc_final: 0.8099 (tt) REVERT: C 53 LEU cc_start: 0.8700 (mt) cc_final: 0.8421 (mp) REVERT: C 69 LYS cc_start: 0.8763 (ttmm) cc_final: 0.8520 (ttmm) REVERT: C 177 ASP cc_start: 0.8219 (t70) cc_final: 0.7975 (t0) REVERT: C 182 GLU cc_start: 0.7935 (mt-10) cc_final: 0.7628 (mt-10) REVERT: C 193 GLU cc_start: 0.7869 (pm20) cc_final: 0.7463 (pm20) REVERT: C 204 ASP cc_start: 0.7772 (t0) cc_final: 0.7541 (t0) REVERT: C 212 ASN cc_start: 0.8179 (t0) cc_final: 0.7829 (t0) REVERT: C 278 LEU cc_start: 0.8466 (OUTLIER) cc_final: 0.8153 (mt) REVERT: C 297 ASP cc_start: 0.7793 (m-30) cc_final: 0.7447 (m-30) REVERT: C 314 SER cc_start: 0.8454 (m) cc_final: 0.8238 (p) REVERT: C 469 GLU cc_start: 0.8182 (tt0) cc_final: 0.7948 (tp30) REVERT: D 65 LEU cc_start: 0.8604 (mp) cc_final: 0.8363 (mp) REVERT: G 28 SER cc_start: 0.8906 (m) cc_final: 0.8548 (p) REVERT: H 28 SER cc_start: 0.8743 (m) cc_final: 0.8484 (p) REVERT: H 118 TRP cc_start: 0.8364 (m100) cc_final: 0.7925 (m100) REVERT: I 28 SER cc_start: 0.8805 (m) cc_final: 0.8459 (p) outliers start: 44 outliers final: 35 residues processed: 420 average time/residue: 0.3049 time to fit residues: 180.6227 Evaluate side-chains 438 residues out of total 1692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 398 time to evaluate : 1.555 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 74 LEU Chi-restraints excluded: chain A residue 237 THR Chi-restraints excluded: chain A residue 278 LEU Chi-restraints excluded: chain A residue 284 LEU Chi-restraints excluded: chain A residue 409 VAL Chi-restraints excluded: chain A residue 416 GLU Chi-restraints excluded: chain A residue 419 THR Chi-restraints excluded: chain A residue 444 THR Chi-restraints excluded: chain B residue 82 LEU Chi-restraints excluded: chain B residue 86 LEU Chi-restraints excluded: chain B residue 92 VAL Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 284 LEU Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 400 ARG Chi-restraints excluded: chain B residue 406 ASP Chi-restraints excluded: chain B residue 412 ILE Chi-restraints excluded: chain B residue 451 LEU Chi-restraints excluded: chain C residue 40 ILE Chi-restraints excluded: chain C residue 76 ASP Chi-restraints excluded: chain C residue 88 LEU Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain C residue 172 ILE Chi-restraints excluded: chain C residue 211 THR Chi-restraints excluded: chain C residue 227 LYS Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 273 ASP Chi-restraints excluded: chain C residue 278 LEU Chi-restraints excluded: chain C residue 284 LEU Chi-restraints excluded: chain C residue 288 LEU Chi-restraints excluded: chain C residue 317 MET Chi-restraints excluded: chain C residue 397 ILE Chi-restraints excluded: chain C residue 406 ASP Chi-restraints excluded: chain C residue 441 ASP Chi-restraints excluded: chain G residue 55 SER Chi-restraints excluded: chain H residue 58 SER Chi-restraints excluded: chain H residue 91 MET Chi-restraints excluded: chain I residue 55 SER Chi-restraints excluded: chain I residue 126 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 182 optimal weight: 8.9990 chunk 111 optimal weight: 0.9990 chunk 86 optimal weight: 0.5980 chunk 126 optimal weight: 6.9990 chunk 191 optimal weight: 1.9990 chunk 176 optimal weight: 9.9990 chunk 152 optimal weight: 2.9990 chunk 15 optimal weight: 0.8980 chunk 117 optimal weight: 0.9990 chunk 93 optimal weight: 2.9990 chunk 120 optimal weight: 0.8980 overall best weight: 0.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 205 GLN A 380 ASN B 70 GLN B 380 ASN C 305 ASN ** F 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7466 moved from start: 0.2810 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 15450 Z= 0.255 Angle : 0.528 9.328 20919 Z= 0.273 Chirality : 0.044 0.155 2469 Planarity : 0.004 0.043 2673 Dihedral : 4.698 69.540 2136 Min Nonbonded Distance : 2.211 Molprobity Statistics. All-atom Clashscore : 5.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.86 % Favored : 98.14 % Rotamer: Outliers : 2.60 % Allowed : 17.26 % Favored : 80.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.78 (0.19), residues: 1932 helix: 1.54 (0.25), residues: 468 sheet: 0.46 (0.22), residues: 558 loop : 0.14 (0.21), residues: 906 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP H 118 HIS 0.002 0.000 HIS C 315 PHE 0.014 0.002 PHE B 427 TYR 0.022 0.002 TYR A 207 ARG 0.007 0.000 ARG A 47 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3864 Ramachandran restraints generated. 1932 Oldfield, 0 Emsley, 1932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3864 Ramachandran restraints generated. 1932 Oldfield, 0 Emsley, 1932 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 450 residues out of total 1692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 406 time to evaluate : 1.633 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 70 GLN cc_start: 0.8513 (tp40) cc_final: 0.7950 (tp-100) REVERT: A 73 ARG cc_start: 0.8086 (ttm110) cc_final: 0.7772 (ttm110) REVERT: A 270 ASP cc_start: 0.7625 (t0) cc_final: 0.7349 (t0) REVERT: A 278 LEU cc_start: 0.8493 (OUTLIER) cc_final: 0.8107 (mt) REVERT: A 294 TYR cc_start: 0.8605 (m-80) cc_final: 0.8264 (m-80) REVERT: A 331 CYS cc_start: 0.7521 (m) cc_final: 0.7235 (m) REVERT: A 431 LYS cc_start: 0.8030 (mmtt) cc_final: 0.7713 (mmtt) REVERT: A 432 GLU cc_start: 0.7522 (mp0) cc_final: 0.7222 (mp0) REVERT: A 459 GLU cc_start: 0.7755 (mt-10) cc_final: 0.7433 (mt-10) REVERT: B 63 CYS cc_start: 0.7494 (t) cc_final: 0.7104 (t) REVERT: B 73 ARG cc_start: 0.8081 (ttm110) cc_final: 0.7834 (ttm170) REVERT: B 212 ASN cc_start: 0.8141 (t0) cc_final: 0.7710 (t0) REVERT: B 229 GLN cc_start: 0.8026 (tt0) cc_final: 0.7806 (tt0) REVERT: B 296 VAL cc_start: 0.8249 (t) cc_final: 0.7965 (m) REVERT: B 400 ARG cc_start: 0.8036 (OUTLIER) cc_final: 0.7491 (ttm-80) REVERT: B 428 ASN cc_start: 0.7843 (t0) cc_final: 0.7499 (t0) REVERT: C 40 ILE cc_start: 0.8423 (OUTLIER) cc_final: 0.8106 (tt) REVERT: C 53 LEU cc_start: 0.8711 (mt) cc_final: 0.8431 (mp) REVERT: C 69 LYS cc_start: 0.8759 (ttmm) cc_final: 0.8525 (ttmm) REVERT: C 177 ASP cc_start: 0.8225 (t70) cc_final: 0.7986 (t0) REVERT: C 182 GLU cc_start: 0.7924 (mt-10) cc_final: 0.7632 (mt-10) REVERT: C 193 GLU cc_start: 0.7954 (pm20) cc_final: 0.7544 (pm20) REVERT: C 204 ASP cc_start: 0.7835 (t0) cc_final: 0.7616 (t0) REVERT: C 212 ASN cc_start: 0.8182 (t0) cc_final: 0.7853 (t0) REVERT: C 237 THR cc_start: 0.8224 (m) cc_final: 0.7863 (p) REVERT: C 278 LEU cc_start: 0.8474 (OUTLIER) cc_final: 0.8158 (mt) REVERT: C 297 ASP cc_start: 0.7766 (m-30) cc_final: 0.7436 (m-30) REVERT: C 314 SER cc_start: 0.8443 (m) cc_final: 0.8225 (p) REVERT: C 469 GLU cc_start: 0.8184 (tt0) cc_final: 0.7943 (tp30) REVERT: D 65 LEU cc_start: 0.8599 (mp) cc_final: 0.8363 (mp) REVERT: G 28 SER cc_start: 0.8898 (m) cc_final: 0.8543 (p) REVERT: H 28 SER cc_start: 0.8754 (m) cc_final: 0.8486 (p) REVERT: H 118 TRP cc_start: 0.8362 (m100) cc_final: 0.7930 (m100) REVERT: I 28 SER cc_start: 0.8817 (m) cc_final: 0.8449 (p) outliers start: 44 outliers final: 36 residues processed: 423 average time/residue: 0.3082 time to fit residues: 183.2809 Evaluate side-chains 442 residues out of total 1692 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 402 time to evaluate : 1.633 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 74 LEU Chi-restraints excluded: chain A residue 237 THR Chi-restraints excluded: chain A residue 278 LEU Chi-restraints excluded: chain A residue 284 LEU Chi-restraints excluded: chain A residue 409 VAL Chi-restraints excluded: chain A residue 416 GLU Chi-restraints excluded: chain A residue 419 THR Chi-restraints excluded: chain A residue 444 THR Chi-restraints excluded: chain B residue 68 ILE Chi-restraints excluded: chain B residue 86 LEU Chi-restraints excluded: chain B residue 92 VAL Chi-restraints excluded: chain B residue 156 LYS Chi-restraints excluded: chain B residue 197 LEU Chi-restraints excluded: chain B residue 211 THR Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 276 ILE Chi-restraints excluded: chain B residue 284 LEU Chi-restraints excluded: chain B residue 399 ASN Chi-restraints excluded: chain B residue 400 ARG Chi-restraints excluded: chain B residue 406 ASP Chi-restraints excluded: chain B residue 412 ILE Chi-restraints excluded: chain B residue 451 LEU Chi-restraints excluded: chain C residue 40 ILE Chi-restraints excluded: chain C residue 76 ASP Chi-restraints excluded: chain C residue 134 LEU Chi-restraints excluded: chain C residue 172 ILE Chi-restraints excluded: chain C residue 211 THR Chi-restraints excluded: chain C residue 227 LYS Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 273 ASP Chi-restraints excluded: chain C residue 278 LEU Chi-restraints excluded: chain C residue 284 LEU Chi-restraints excluded: chain C residue 288 LEU Chi-restraints excluded: chain C residue 317 MET Chi-restraints excluded: chain C residue 406 ASP Chi-restraints excluded: chain C residue 441 ASP Chi-restraints excluded: chain H residue 58 SER Chi-restraints excluded: chain H residue 91 MET Chi-restraints excluded: chain I residue 55 SER Chi-restraints excluded: chain I residue 126 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 192 random chunks: chunk 162 optimal weight: 0.8980 chunk 46 optimal weight: 0.8980 chunk 140 optimal weight: 3.9990 chunk 22 optimal weight: 0.7980 chunk 42 optimal weight: 1.9990 chunk 152 optimal weight: 2.9990 chunk 63 optimal weight: 0.9980 chunk 156 optimal weight: 6.9990 chunk 19 optimal weight: 0.3980 chunk 28 optimal weight: 0.8980 chunk 133 optimal weight: 3.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 238 ASN A 380 ASN B 70 GLN B 380 ASN C 305 ASN ** F 37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3679 r_free = 0.3679 target = 0.133274 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.3306 r_free = 0.3306 target = 0.107515 restraints weight = 22411.753| |-----------------------------------------------------------------------------| r_work (start): 0.3288 rms_B_bonded: 2.46 r_work: 0.3138 rms_B_bonded: 2.86 restraints_weight: 0.5000 r_work: 0.2959 rms_B_bonded: 4.81 restraints_weight: 0.2500 r_work (final): 0.2959 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7581 moved from start: 0.2867 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 15450 Z= 0.232 Angle : 0.521 9.426 20919 Z= 0.270 Chirality : 0.043 0.145 2469 Planarity : 0.004 0.045 2673 Dihedral : 4.621 65.760 2136 Min Nonbonded Distance : 2.217 Molprobity Statistics. All-atom Clashscore : 5.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.86 % Favored : 98.14 % Rotamer: Outliers : 2.30 % Allowed : 17.49 % Favored : 80.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.77 (0.19), residues: 1932 helix: 1.54 (0.25), residues: 465 sheet: 0.46 (0.22), residues: 558 loop : 0.12 (0.21), residues: 909 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP H 118 HIS 0.001 0.000 HIS C 315 PHE 0.013 0.001 PHE B 427 TYR 0.020 0.002 TYR C 338 ARG 0.008 0.000 ARG A 47 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4189.28 seconds wall clock time: 74 minutes 34.07 seconds (4474.07 seconds total)