Starting phenix.real_space_refine on Tue Jan 21 20:59:55 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9b2m_44112/01_2025/9b2m_44112.cif Found real_map, /net/cci-nas-00/data/ceres_data/9b2m_44112/01_2025/9b2m_44112.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.09 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9b2m_44112/01_2025/9b2m_44112.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9b2m_44112/01_2025/9b2m_44112.map" model { file = "/net/cci-nas-00/data/ceres_data/9b2m_44112/01_2025/9b2m_44112.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9b2m_44112/01_2025/9b2m_44112.cif" } resolution = 3.09 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= 0.038 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 75 5.16 5 C 11007 2.51 5 N 2955 2.21 5 O 3375 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 111 residue(s): 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 17412 Number of models: 1 Model: "" Number of chains: 15 Chain: "C" Number of atoms: 2522 Number of conformers: 1 Conformer: "" Number of residues, atoms: 321, 2522 Classifications: {'peptide': 321} Link IDs: {'PTRANS': 20, 'TRANS': 300} Chain: "D" Number of atoms: 1362 Number of conformers: 1 Conformer: "" Number of residues, atoms: 168, 1362 Classifications: {'peptide': 168} Link IDs: {'PTRANS': 1, 'TRANS': 166} Chain: "H" Number of atoms: 986 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 986 Classifications: {'peptide': 127} Link IDs: {'PTRANS': 5, 'TRANS': 121} Chain: "L" Number of atoms: 864 Number of conformers: 1 Conformer: "" Number of residues, atoms: 113, 864 Classifications: {'peptide': 113} Link IDs: {'PTRANS': 7, 'TRANS': 105} Chain: "A" Number of atoms: 2522 Number of conformers: 1 Conformer: "" Number of residues, atoms: 321, 2522 Classifications: {'peptide': 321} Link IDs: {'PTRANS': 20, 'TRANS': 300} Chain: "B" Number of atoms: 1362 Number of conformers: 1 Conformer: "" Number of residues, atoms: 168, 1362 Classifications: {'peptide': 168} Link IDs: {'PTRANS': 1, 'TRANS': 166} Chain: "E" Number of atoms: 986 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 986 Classifications: {'peptide': 127} Link IDs: {'PTRANS': 5, 'TRANS': 121} Chain: "F" Number of atoms: 864 Number of conformers: 1 Conformer: "" Number of residues, atoms: 113, 864 Classifications: {'peptide': 113} Link IDs: {'PTRANS': 7, 'TRANS': 105} Chain: "G" Number of atoms: 2522 Number of conformers: 1 Conformer: "" Number of residues, atoms: 321, 2522 Classifications: {'peptide': 321} Link IDs: {'PTRANS': 20, 'TRANS': 300} Chain: "I" Number of atoms: 1362 Number of conformers: 1 Conformer: "" Number of residues, atoms: 168, 1362 Classifications: {'peptide': 168} Link IDs: {'PTRANS': 1, 'TRANS': 166} Chain: "J" Number of atoms: 986 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 986 Classifications: {'peptide': 127} Link IDs: {'PTRANS': 5, 'TRANS': 121} Chain: "K" Number of atoms: 864 Number of conformers: 1 Conformer: "" Number of residues, atoms: 113, 864 Classifications: {'peptide': 113} Link IDs: {'PTRANS': 7, 'TRANS': 105} Chain: "C" Number of atoms: 70 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 70 Unusual residues: {'NAG': 5} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "A" Number of atoms: 70 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 70 Unusual residues: {'NAG': 5} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "G" Number of atoms: 70 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 70 Unusual residues: {'NAG': 5} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Time building chain proxies: 10.26, per 1000 atoms: 0.59 Number of scatterers: 17412 At special positions: 0 Unit cell: (138.985, 136.895, 143.165, 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 75 16.00 O 3375 8.00 N 2955 7.00 C 11007 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=21, symmetry=0 Simple disulfide: pdb=" SG CYS C 46 " - pdb=" SG CYS C 278 " distance=2.04 Simple disulfide: pdb=" SG CYS C 59 " - pdb=" SG CYS C 71 " distance=2.05 Simple disulfide: pdb=" SG CYS C 94 " - pdb=" SG CYS C 139 " distance=2.05 Simple disulfide: pdb=" SG CYS C 282 " - pdb=" SG CYS C 306 " distance=2.02 Simple disulfide: pdb=" SG CYS D 474 " - pdb=" SG CYS D 478 " distance=2.17 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 92 " distance=2.02 Simple disulfide: pdb=" SG CYS L 23 " - pdb=" SG CYS L 88 " distance=2.06 Simple disulfide: pdb=" SG CYS A 46 " - pdb=" SG CYS A 278 " distance=2.04 Simple disulfide: pdb=" SG CYS A 59 " - pdb=" SG CYS A 71 " distance=2.05 Simple disulfide: pdb=" SG CYS A 94 " - pdb=" SG CYS A 139 " distance=2.05 Simple disulfide: pdb=" SG CYS A 282 " - pdb=" SG CYS A 306 " distance=2.02 Simple disulfide: pdb=" SG CYS B 474 " - pdb=" SG CYS B 478 " distance=2.17 Simple disulfide: pdb=" SG CYS E 22 " - pdb=" SG CYS E 92 " distance=2.02 Simple disulfide: pdb=" SG CYS F 23 " - pdb=" SG CYS F 88 " distance=2.06 Simple disulfide: pdb=" SG CYS G 46 " - pdb=" SG CYS G 278 " distance=2.04 Simple disulfide: pdb=" SG CYS G 59 " - pdb=" SG CYS G 71 " distance=2.05 Simple disulfide: pdb=" SG CYS G 94 " - pdb=" SG CYS G 139 " distance=2.05 Simple disulfide: pdb=" SG CYS G 282 " - pdb=" SG CYS G 306 " distance=2.02 Simple disulfide: pdb=" SG CYS I 474 " - pdb=" SG CYS I 478 " distance=2.17 Simple disulfide: pdb=" SG CYS J 22 " - pdb=" SG CYS J 92 " distance=2.02 Simple disulfide: pdb=" SG CYS K 23 " - pdb=" SG CYS K 88 " distance=2.06 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=1, symmetry=0 Links applied NAG-ASN " NAG A 401 " - " ASN A 27 " " NAG A 402 " - " ASN A 91 " " NAG A 403 " - " ASN A 129 " " NAG A 404 " - " ASN A 290 " " NAG A 405 " - " ASN A 58 " " NAG C 401 " - " ASN C 27 " " NAG C 402 " - " ASN C 91 " " NAG C 403 " - " ASN C 129 " " NAG C 405 " - " ASN C 58 " " NAG G 401 " - " ASN G 27 " " NAG G 402 " - " ASN G 91 " " NAG G 403 " - " ASN G 129 " " NAG G 404 " - " ASN G 290 " " NAG G 405 " - " ASN G 58 " Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 4.43 Conformation dependent library (CDL) restraints added in 2.2 seconds 4326 Ramachandran restraints generated. 2163 Oldfield, 0 Emsley, 2163 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4014 Finding SS restraints... Secondary structure from input PDB file: 33 helices and 45 sheets defined 18.7% alpha, 30.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.60 Creating SS restraints... Processing helix chain 'C' and resid 60 through 67 Processing helix chain 'C' and resid 68 through 77 removed outlier: 5.485A pdb=" N LEU C 73 " --> pdb=" O GLU C 70 " (cutoff:3.500A) Processing helix chain 'C' and resid 101 through 111 removed outlier: 3.988A pdb=" N SER C 111 " --> pdb=" O GLU C 107 " (cutoff:3.500A) Processing helix chain 'C' and resid 188 through 193 Processing helix chain 'D' and resid 373 through 388 Processing helix chain 'D' and resid 404 through 457 Processing helix chain 'D' and resid 475 through 485 Processing helix chain 'D' and resid 488 through 492 Processing helix chain 'D' and resid 497 through 502 Processing helix chain 'H' and resid 28 through 32 Processing helix chain 'H' and resid 61 through 64 Processing helix chain 'A' and resid 60 through 67 Processing helix chain 'A' and resid 68 through 77 removed outlier: 5.485A pdb=" N LEU A 73 " --> pdb=" O GLU A 70 " (cutoff:3.500A) Processing helix chain 'A' and resid 101 through 111 removed outlier: 3.988A pdb=" N SER A 111 " --> pdb=" O GLU A 107 " (cutoff:3.500A) Processing helix chain 'A' and resid 188 through 193 Processing helix chain 'B' and resid 373 through 388 Processing helix chain 'B' and resid 404 through 457 Processing helix chain 'B' and resid 475 through 485 Processing helix chain 'B' and resid 488 through 492 Processing helix chain 'B' and resid 497 through 502 Processing helix chain 'E' and resid 28 through 32 Processing helix chain 'E' and resid 61 through 64 Processing helix chain 'G' and resid 60 through 67 Processing helix chain 'G' and resid 68 through 77 removed outlier: 5.485A pdb=" N LEU G 73 " --> pdb=" O GLU G 70 " (cutoff:3.500A) Processing helix chain 'G' and resid 101 through 111 removed outlier: 3.988A pdb=" N SER G 111 " --> pdb=" O GLU G 107 " (cutoff:3.500A) Processing helix chain 'G' and resid 188 through 193 Processing helix chain 'I' and resid 373 through 388 Processing helix chain 'I' and resid 404 through 457 Processing helix chain 'I' and resid 475 through 485 Processing helix chain 'I' and resid 488 through 492 Processing helix chain 'I' and resid 497 through 502 Processing helix chain 'J' and resid 28 through 32 Processing helix chain 'J' and resid 61 through 64 Processing sheet with id=AA1, first strand: chain 'D' and resid 361 through 366 removed outlier: 3.911A pdb=" N GLU D 462 " --> pdb=" O GLU D 469 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'C' and resid 19 through 20 Processing sheet with id=AA3, first strand: chain 'C' and resid 33 through 35 Processing sheet with id=AA4, first strand: chain 'C' and resid 37 through 38 Processing sheet with id=AA5, first strand: chain 'C' and resid 45 through 48 removed outlier: 7.809A pdb=" N LEU C 45 " --> pdb=" O CYS C 278 " (cutoff:3.500A) removed outlier: 7.969A pdb=" N ALA C 280 " --> pdb=" O LEU C 45 " (cutoff:3.500A) removed outlier: 5.585A pdb=" N LEU C 47 " --> pdb=" O ALA C 280 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'C' and resid 54 through 57 removed outlier: 6.223A pdb=" N ILE C 83 " --> pdb=" O ILE C 269 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 112 through 118 removed outlier: 6.999A pdb=" N SER C 261 " --> pdb=" O SER C 113 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N PHE C 115 " --> pdb=" O ALA C 259 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N ALA C 259 " --> pdb=" O PHE C 115 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N ARG C 117 " --> pdb=" O ALA C 257 " (cutoff:3.500A) removed outlier: 6.213A pdb=" N ALA C 257 " --> pdb=" O ARG C 117 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N GLU C 175 " --> pdb=" O LEU C 260 " (cutoff:3.500A) removed outlier: 7.577A pdb=" N LEU C 179 " --> pdb=" O PRO C 254 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N LEU C 251 " --> pdb=" O LEU C 154 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 112 through 118 removed outlier: 6.999A pdb=" N SER C 261 " --> pdb=" O SER C 113 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N PHE C 115 " --> pdb=" O ALA C 259 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N ALA C 259 " --> pdb=" O PHE C 115 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N ARG C 117 " --> pdb=" O ALA C 257 " (cutoff:3.500A) removed outlier: 6.213A pdb=" N ALA C 257 " --> pdb=" O ARG C 117 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N GLU C 175 " --> pdb=" O LEU C 260 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 164 through 169 Processing sheet with id=AB1, first strand: chain 'C' and resid 287 through 289 removed outlier: 4.026A pdb=" N CYS C 282 " --> pdb=" O ILE C 289 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'H' and resid 67 through 72 removed outlier: 4.364A pdb=" N GLN H 116 " --> pdb=" O LEU H 4 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N GLN H 6 " --> pdb=" O GLN H 116 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'H' and resid 9 through 12 removed outlier: 3.985A pdb=" N VAL H 11 " --> pdb=" O THR H 121 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N ILE H 34 " --> pdb=" O TRP H 50 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N TRP H 50 " --> pdb=" O ILE H 34 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N TRP H 36 " --> pdb=" O MET H 48 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'H' and resid 9 through 12 removed outlier: 3.985A pdb=" N VAL H 11 " --> pdb=" O THR H 121 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'L' and resid 4 through 6 Processing sheet with id=AB6, first strand: chain 'L' and resid 12 through 13 removed outlier: 5.357A pdb=" N LEU L 33 " --> pdb=" O TYR L 49 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N TYR L 49 " --> pdb=" O LEU L 33 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N TRP L 35 " --> pdb=" O LEU L 47 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N ASN L 53 " --> pdb=" O TYR L 49 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 361 through 366 removed outlier: 3.912A pdb=" N GLU B 462 " --> pdb=" O GLU B 469 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 19 through 20 Processing sheet with id=AB9, first strand: chain 'A' and resid 33 through 35 Processing sheet with id=AC1, first strand: chain 'A' and resid 37 through 38 Processing sheet with id=AC2, first strand: chain 'A' and resid 45 through 48 removed outlier: 7.810A pdb=" N LEU A 45 " --> pdb=" O CYS A 278 " (cutoff:3.500A) removed outlier: 7.967A pdb=" N ALA A 280 " --> pdb=" O LEU A 45 " (cutoff:3.500A) removed outlier: 5.584A pdb=" N LEU A 47 " --> pdb=" O ALA A 280 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC2 Processing sheet with id=AC3, first strand: chain 'A' and resid 54 through 57 removed outlier: 6.223A pdb=" N ILE A 83 " --> pdb=" O ILE A 269 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'A' and resid 112 through 118 removed outlier: 6.998A pdb=" N SER A 261 " --> pdb=" O SER A 113 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N PHE A 115 " --> pdb=" O ALA A 259 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N ALA A 259 " --> pdb=" O PHE A 115 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N ARG A 117 " --> pdb=" O ALA A 257 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N ALA A 257 " --> pdb=" O ARG A 117 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU A 175 " --> pdb=" O LEU A 260 " (cutoff:3.500A) removed outlier: 7.576A pdb=" N LEU A 179 " --> pdb=" O PRO A 254 " (cutoff:3.500A) removed outlier: 4.831A pdb=" N LEU A 251 " --> pdb=" O LEU A 154 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'A' and resid 112 through 118 removed outlier: 6.998A pdb=" N SER A 261 " --> pdb=" O SER A 113 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N PHE A 115 " --> pdb=" O ALA A 259 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N ALA A 259 " --> pdb=" O PHE A 115 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N ARG A 117 " --> pdb=" O ALA A 257 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N ALA A 257 " --> pdb=" O ARG A 117 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU A 175 " --> pdb=" O LEU A 260 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'A' and resid 164 through 169 Processing sheet with id=AC7, first strand: chain 'A' and resid 287 through 289 removed outlier: 4.027A pdb=" N CYS A 282 " --> pdb=" O ILE A 289 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'E' and resid 67 through 72 removed outlier: 4.364A pdb=" N GLN E 116 " --> pdb=" O LEU E 4 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N GLN E 6 " --> pdb=" O GLN E 116 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'E' and resid 9 through 12 removed outlier: 3.985A pdb=" N VAL E 11 " --> pdb=" O THR E 121 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N ILE E 34 " --> pdb=" O TRP E 50 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N TRP E 50 " --> pdb=" O ILE E 34 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N TRP E 36 " --> pdb=" O MET E 48 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'E' and resid 9 through 12 removed outlier: 3.985A pdb=" N VAL E 11 " --> pdb=" O THR E 121 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'F' and resid 4 through 6 Processing sheet with id=AD3, first strand: chain 'F' and resid 12 through 13 removed outlier: 5.356A pdb=" N LEU F 33 " --> pdb=" O TYR F 49 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N TYR F 49 " --> pdb=" O LEU F 33 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N TRP F 35 " --> pdb=" O LEU F 47 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N ASN F 53 " --> pdb=" O TYR F 49 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'I' and resid 361 through 366 removed outlier: 3.912A pdb=" N GLU I 462 " --> pdb=" O GLU I 469 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'G' and resid 19 through 20 Processing sheet with id=AD6, first strand: chain 'G' and resid 33 through 35 Processing sheet with id=AD7, first strand: chain 'G' and resid 37 through 38 Processing sheet with id=AD8, first strand: chain 'G' and resid 45 through 48 removed outlier: 7.810A pdb=" N LEU G 45 " --> pdb=" O CYS G 278 " (cutoff:3.500A) removed outlier: 7.968A pdb=" N ALA G 280 " --> pdb=" O LEU G 45 " (cutoff:3.500A) removed outlier: 5.584A pdb=" N LEU G 47 " --> pdb=" O ALA G 280 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD8 Processing sheet with id=AD9, first strand: chain 'G' and resid 54 through 57 removed outlier: 6.223A pdb=" N ILE G 83 " --> pdb=" O ILE G 269 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'G' and resid 112 through 118 removed outlier: 6.999A pdb=" N SER G 261 " --> pdb=" O SER G 113 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N PHE G 115 " --> pdb=" O ALA G 259 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N ALA G 259 " --> pdb=" O PHE G 115 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N ARG G 117 " --> pdb=" O ALA G 257 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N ALA G 257 " --> pdb=" O ARG G 117 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N GLU G 175 " --> pdb=" O LEU G 260 " (cutoff:3.500A) removed outlier: 7.576A pdb=" N LEU G 179 " --> pdb=" O PRO G 254 " (cutoff:3.500A) removed outlier: 4.832A pdb=" N LEU G 251 " --> pdb=" O LEU G 154 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'G' and resid 112 through 118 removed outlier: 6.999A pdb=" N SER G 261 " --> pdb=" O SER G 113 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N PHE G 115 " --> pdb=" O ALA G 259 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N ALA G 259 " --> pdb=" O PHE G 115 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N ARG G 117 " --> pdb=" O ALA G 257 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N ALA G 257 " --> pdb=" O ARG G 117 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N GLU G 175 " --> pdb=" O LEU G 260 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'G' and resid 164 through 169 Processing sheet with id=AE4, first strand: chain 'G' and resid 287 through 289 removed outlier: 4.028A pdb=" N CYS G 282 " --> pdb=" O ILE G 289 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'J' and resid 67 through 72 removed outlier: 4.363A pdb=" N GLN J 116 " --> pdb=" O LEU J 4 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N GLN J 6 " --> pdb=" O GLN J 116 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'J' and resid 9 through 12 removed outlier: 3.985A pdb=" N VAL J 11 " --> pdb=" O THR J 121 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N ILE J 34 " --> pdb=" O TRP J 50 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N TRP J 50 " --> pdb=" O ILE J 34 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N TRP J 36 " --> pdb=" O MET J 48 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'J' and resid 9 through 12 removed outlier: 3.985A pdb=" N VAL J 11 " --> pdb=" O THR J 121 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'K' and resid 4 through 6 Processing sheet with id=AE9, first strand: chain 'K' and resid 12 through 13 removed outlier: 5.357A pdb=" N LEU K 33 " --> pdb=" O TYR K 49 " (cutoff:3.500A) removed outlier: 5.037A pdb=" N TYR K 49 " --> pdb=" O LEU K 33 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N TRP K 35 " --> pdb=" O LEU K 47 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N ASN K 53 " --> pdb=" O TYR K 49 " (cutoff:3.500A) 681 hydrogen bonds defined for protein. 1731 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: 6.51 Time building geometry restraints manager: 5.07 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 4313 1.32 - 1.46: 5825 1.46 - 1.60: 7565 1.60 - 1.74: 27 1.74 - 1.88: 96 Bond restraints: 17826 Sorted by residual: bond pdb=" C GLY B 350 " pdb=" O GLY B 350 " ideal model delta sigma weight residual 1.230 1.351 -0.121 1.37e-02 5.33e+03 7.77e+01 bond pdb=" CB PHE C 245 " pdb=" CG PHE C 245 " ideal model delta sigma weight residual 1.502 1.313 0.189 2.30e-02 1.89e+03 6.75e+01 bond pdb=" CB PHE G 245 " pdb=" CG PHE G 245 " ideal model delta sigma weight residual 1.502 1.313 0.189 2.30e-02 1.89e+03 6.73e+01 bond pdb=" CB PHE A 245 " pdb=" CG PHE A 245 " ideal model delta sigma weight residual 1.502 1.314 0.188 2.30e-02 1.89e+03 6.70e+01 bond pdb=" CB HIS C 41 " pdb=" CG HIS C 41 " ideal model delta sigma weight residual 1.497 1.392 0.105 1.40e-02 5.10e+03 5.67e+01 ... (remaining 17821 not shown) Histogram of bond angle deviations from ideal: 0.00 - 4.66: 23430 4.66 - 9.32: 725 9.32 - 13.99: 22 13.99 - 18.65: 1 18.65 - 23.31: 2 Bond angle restraints: 24180 Sorted by residual: angle pdb=" N TRP I 351 " pdb=" CA TRP I 351 " pdb=" C TRP I 351 " ideal model delta sigma weight residual 113.18 89.87 23.31 1.33e+00 5.65e-01 3.07e+02 angle pdb=" N TRP D 351 " pdb=" CA TRP D 351 " pdb=" C TRP D 351 " ideal model delta sigma weight residual 111.36 97.18 14.18 1.09e+00 8.42e-01 1.69e+02 angle pdb=" O GLY I 350 " pdb=" C GLY I 350 " pdb=" N TRP I 351 " ideal model delta sigma weight residual 123.27 114.38 8.89 7.60e-01 1.73e+00 1.37e+02 angle pdb=" N TRP B 351 " pdb=" CA TRP B 351 " pdb=" C TRP B 351 " ideal model delta sigma weight residual 110.80 91.16 19.64 2.13e+00 2.20e-01 8.51e+01 angle pdb=" N THR G 319 " pdb=" CA THR G 319 " pdb=" C THR G 319 " ideal model delta sigma weight residual 114.04 103.38 10.66 1.24e+00 6.50e-01 7.39e+01 ... (remaining 24175 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.13: 10335 17.13 - 34.25: 332 34.25 - 51.37: 81 51.37 - 68.50: 34 68.50 - 85.62: 12 Dihedral angle restraints: 10794 sinusoidal: 4506 harmonic: 6288 Sorted by residual: dihedral pdb=" CB CYS B 474 " pdb=" SG CYS B 474 " pdb=" SG CYS B 478 " pdb=" CB CYS B 478 " ideal model delta sinusoidal sigma weight residual 93.00 25.26 67.74 1 1.00e+01 1.00e-02 5.96e+01 dihedral pdb=" CB CYS I 474 " pdb=" SG CYS I 474 " pdb=" SG CYS I 478 " pdb=" CB CYS I 478 " ideal model delta sinusoidal sigma weight residual 93.00 25.27 67.73 1 1.00e+01 1.00e-02 5.96e+01 dihedral pdb=" CB CYS D 474 " pdb=" SG CYS D 474 " pdb=" SG CYS D 478 " pdb=" CB CYS D 478 " ideal model delta sinusoidal sigma weight residual 93.00 25.28 67.72 1 1.00e+01 1.00e-02 5.96e+01 ... (remaining 10791 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.107: 1816 0.107 - 0.213: 696 0.213 - 0.320: 90 0.320 - 0.427: 29 0.427 - 0.533: 23 Chirality restraints: 2654 Sorted by residual: chirality pdb=" CB ILE I 503 " pdb=" CA ILE I 503 " pdb=" CG1 ILE I 503 " pdb=" CG2 ILE I 503 " both_signs ideal model delta sigma weight residual False 2.64 3.18 -0.53 2.00e-01 2.50e+01 7.11e+00 chirality pdb=" CB ILE B 503 " pdb=" CA ILE B 503 " pdb=" CG1 ILE B 503 " pdb=" CG2 ILE B 503 " both_signs ideal model delta sigma weight residual False 2.64 3.18 -0.53 2.00e-01 2.50e+01 7.10e+00 chirality pdb=" CB ILE D 503 " pdb=" CA ILE D 503 " pdb=" CG1 ILE D 503 " pdb=" CG2 ILE D 503 " both_signs ideal model delta sigma weight residual False 2.64 3.17 -0.53 2.00e-01 2.50e+01 7.01e+00 ... (remaining 2651 not shown) Planarity restraints: 3119 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN G 290 " 0.078 2.00e-02 2.50e+03 7.97e-02 7.93e+01 pdb=" CG ASN G 290 " -0.038 2.00e-02 2.50e+03 pdb=" OD1 ASN G 290 " -0.015 2.00e-02 2.50e+03 pdb=" ND2 ASN G 290 " -0.121 2.00e-02 2.50e+03 pdb=" C1 NAG G 404 " 0.097 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN A 290 " -0.078 2.00e-02 2.50e+03 7.95e-02 7.91e+01 pdb=" CG ASN A 290 " 0.038 2.00e-02 2.50e+03 pdb=" OD1 ASN A 290 " 0.015 2.00e-02 2.50e+03 pdb=" ND2 ASN A 290 " 0.121 2.00e-02 2.50e+03 pdb=" C1 NAG A 404 " -0.097 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLY B 350 " -0.042 2.00e-02 2.50e+03 8.52e-02 7.26e+01 pdb=" C GLY B 350 " 0.147 2.00e-02 2.50e+03 pdb=" O GLY B 350 " -0.052 2.00e-02 2.50e+03 pdb=" N TRP B 351 " -0.053 2.00e-02 2.50e+03 ... (remaining 3116 not shown) Histogram of nonbonded interaction distances: 1.50 - 2.18: 14 2.18 - 2.86: 6033 2.86 - 3.54: 23725 3.54 - 4.22: 45122 4.22 - 4.90: 72770 Nonbonded interactions: 147664 Sorted by model distance: nonbonded pdb=" CZ2 TRP H 50 " pdb=" OE2 GLU H 95 " model vdw 1.499 3.340 nonbonded pdb=" CZ2 TRP E 50 " pdb=" OE2 GLU E 95 " model vdw 1.499 3.340 nonbonded pdb=" CZ2 TRP J 50 " pdb=" OE2 GLU J 95 " model vdw 1.500 3.340 nonbonded pdb=" CE LYS C 281 " pdb=" OE2 GLU C 305 " model vdw 1.604 3.440 nonbonded pdb=" CH2 TRP H 50 " pdb=" OE2 GLU H 95 " model vdw 1.663 3.340 ... (remaining 147659 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.07 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'C' selection = chain 'G' } ncs_group { reference = chain 'B' selection = chain 'D' selection = chain 'I' } ncs_group { reference = chain 'E' selection = chain 'H' selection = chain 'J' } ncs_group { reference = chain 'F' selection = chain 'K' selection = chain 'L' } 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: 2.960 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.640 Check model and map are aligned: 0.120 Set scattering table: 0.150 Process input model: 40.310 Find NCS groups from input model: 0.730 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: 0.010 Load rotamer database and sin/cos tables:3.000 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 48.050 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6784 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 : 0.023 0.189 17826 Z= 1.487 Angle : 1.907 23.309 24180 Z= 1.281 Chirality : 0.116 0.533 2654 Planarity : 0.009 0.085 3105 Dihedral : 9.981 85.623 6717 Min Nonbonded Distance : 1.499 Molprobity Statistics. All-atom Clashscore : 3.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.13 % Favored : 97.87 % Rotamer: Outliers : 0.26 % Allowed : 0.84 % Favored : 98.89 % Cbeta Deviations : 0.15 % 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 (0.17), residues: 2163 helix: -0.04 (0.23), residues: 330 sheet: 1.54 (0.24), residues: 453 loop : 0.39 (0.17), residues: 1380 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.009 TRP J 47 HIS 0.012 0.003 HIS D 472 PHE 0.063 0.009 PHE G 115 TYR 0.058 0.010 TYR B 471 ARG 0.009 0.001 ARG C 229 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4326 Ramachandran restraints generated. 2163 Oldfield, 0 Emsley, 2163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4326 Ramachandran restraints generated. 2163 Oldfield, 0 Emsley, 2163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 512 residues out of total 1899 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 507 time to evaluate : 1.930 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 396 VAL cc_start: 0.7729 (t) cc_final: 0.7458 (p) REVERT: L 79 GLU cc_start: 0.5906 (mt-10) cc_final: 0.5029 (tm-30) REVERT: A 290 ASN cc_start: 0.8184 (OUTLIER) cc_final: 0.7983 (p0) REVERT: B 351 TRP cc_start: 0.7237 (OUTLIER) cc_final: 0.6302 (t60) REVERT: F 79 GLU cc_start: 0.5963 (mt-10) cc_final: 0.5684 (mm-30) REVERT: I 484 ASN cc_start: 0.4921 (m-40) cc_final: 0.4714 (m-40) REVERT: K 35 TRP cc_start: 0.6681 (m100) cc_final: 0.6004 (m100) REVERT: K 79 GLU cc_start: 0.6182 (mt-10) cc_final: 0.5683 (mp0) outliers start: 5 outliers final: 2 residues processed: 511 average time/residue: 0.3031 time to fit residues: 231.5711 Evaluate side-chains 301 residues out of total 1899 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 297 time to evaluate : 1.925 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 290 ASN Chi-restraints excluded: chain B residue 351 TRP Chi-restraints excluded: chain G residue 290 ASN Chi-restraints excluded: chain I residue 351 TRP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 213 random chunks: chunk 179 optimal weight: 0.9990 chunk 161 optimal weight: 0.9980 chunk 89 optimal weight: 0.9990 chunk 55 optimal weight: 2.9990 chunk 108 optimal weight: 0.9990 chunk 86 optimal weight: 0.8980 chunk 166 optimal weight: 0.6980 chunk 64 optimal weight: 2.9990 chunk 101 optimal weight: 0.9990 chunk 124 optimal weight: 0.6980 chunk 193 optimal weight: 0.7980 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 141 HIS C 187 ASN C 190 ASN C 290 ASN D 355 HIS D 401 ASN ** D 476 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 38 GLN L 53 ASN A 32 HIS A 141 HIS A 190 ASN B 355 HIS B 368 GLN B 401 ASN ** B 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 476 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 38 GLN F 53 ASN G 141 HIS G 190 ASN I 401 ASN I 409 ASN ** J 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 58 ASN K 30 ASN K 38 GLN K 53 ASN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4419 r_free = 0.4419 target = 0.191258 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3992 r_free = 0.3992 target = 0.150391 restraints weight = 25320.066| |-----------------------------------------------------------------------------| r_work (start): 0.3989 rms_B_bonded: 2.62 r_work: 0.3807 rms_B_bonded: 3.00 restraints_weight: 0.5000 r_work: 0.3673 rms_B_bonded: 4.96 restraints_weight: 0.2500 r_work (final): 0.3673 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7012 moved from start: 0.3586 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 17826 Z= 0.273 Angle : 0.724 10.611 24180 Z= 0.378 Chirality : 0.047 0.206 2654 Planarity : 0.005 0.044 3105 Dihedral : 6.140 45.980 2675 Min Nonbonded Distance : 2.428 Molprobity Statistics. All-atom Clashscore : 12.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.59 % Favored : 97.41 % Rotamer: Outliers : 3.00 % Allowed : 8.21 % Favored : 88.78 % 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: 0.36 (0.18), residues: 2163 helix: 0.72 (0.26), residues: 360 sheet: 1.06 (0.24), residues: 468 loop : -0.15 (0.17), residues: 1335 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP J 105 HIS 0.008 0.002 HIS G 184 PHE 0.031 0.003 PHE H 103 TYR 0.019 0.002 TYR H 79 ARG 0.007 0.001 ARG A 229 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4326 Ramachandran restraints generated. 2163 Oldfield, 0 Emsley, 2163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4326 Ramachandran restraints generated. 2163 Oldfield, 0 Emsley, 2163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 441 residues out of total 1899 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 384 time to evaluate : 2.107 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 219 LYS cc_start: 0.7894 (OUTLIER) cc_final: 0.7690 (ptmt) REVERT: C 229 ARG cc_start: 0.7485 (ptt-90) cc_final: 0.6377 (mtt90) REVERT: C 264 PHE cc_start: 0.6744 (p90) cc_final: 0.6270 (t80) REVERT: C 276 ASP cc_start: 0.6551 (p0) cc_final: 0.6173 (p0) REVERT: D 396 VAL cc_start: 0.7884 (t) cc_final: 0.7605 (p) REVERT: D 407 MET cc_start: 0.8053 (ttm) cc_final: 0.7539 (ttm) REVERT: D 446 LYS cc_start: 0.8129 (tppt) cc_final: 0.7806 (mttt) REVERT: D 474 CYS cc_start: 0.3233 (m) cc_final: 0.2983 (m) REVERT: L 79 GLU cc_start: 0.5848 (mt-10) cc_final: 0.5589 (mp0) REVERT: A 264 PHE cc_start: 0.7024 (p90) cc_final: 0.6345 (t80) REVERT: B 347 MET cc_start: 0.6360 (ttp) cc_final: 0.6073 (ttp) REVERT: B 407 MET cc_start: 0.7615 (tpp) cc_final: 0.7319 (ttm) REVERT: B 435 GLU cc_start: 0.8051 (tp30) cc_final: 0.7830 (tp30) REVERT: E 48 MET cc_start: 0.8437 (mmm) cc_final: 0.8161 (mmt) REVERT: E 106 LEU cc_start: 0.7822 (OUTLIER) cc_final: 0.7467 (mp) REVERT: G 51 ILE cc_start: 0.8068 (mp) cc_final: 0.7752 (tp) REVERT: G 229 ARG cc_start: 0.7339 (ptt-90) cc_final: 0.6276 (mtt90) REVERT: G 264 PHE cc_start: 0.6814 (p90) cc_final: 0.6337 (t80) REVERT: I 488 ASP cc_start: 0.7727 (p0) cc_final: 0.7457 (p0) REVERT: J 81 GLU cc_start: 0.7751 (mp0) cc_final: 0.7522 (mm-30) REVERT: K 30 ASN cc_start: 0.6460 (m-40) cc_final: 0.6258 (m110) REVERT: K 35 TRP cc_start: 0.6371 (m100) cc_final: 0.5991 (m100) outliers start: 57 outliers final: 27 residues processed: 417 average time/residue: 0.3307 time to fit residues: 206.7047 Evaluate side-chains 327 residues out of total 1899 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 298 time to evaluate : 1.910 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 18 ASP Chi-restraints excluded: chain C residue 51 ILE Chi-restraints excluded: chain C residue 86 THR Chi-restraints excluded: chain C residue 180 TRP Chi-restraints excluded: chain C residue 219 LYS Chi-restraints excluded: chain D residue 348 VAL Chi-restraints excluded: chain D residue 357 GLN Chi-restraints excluded: chain D residue 359 GLU Chi-restraints excluded: chain D residue 370 SER Chi-restraints excluded: chain L residue 14 SER Chi-restraints excluded: chain L residue 87 PHE Chi-restraints excluded: chain L residue 106 LEU Chi-restraints excluded: chain A residue 86 THR Chi-restraints excluded: chain A residue 118 PHE Chi-restraints excluded: chain A residue 180 TRP Chi-restraints excluded: chain A residue 187 ASN Chi-restraints excluded: chain A residue 319 THR Chi-restraints excluded: chain B residue 356 HIS Chi-restraints excluded: chain E residue 106 LEU Chi-restraints excluded: chain F residue 14 SER Chi-restraints excluded: chain F residue 46 LEU Chi-restraints excluded: chain F residue 106 LEU Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 180 TRP Chi-restraints excluded: chain G residue 187 ASN Chi-restraints excluded: chain G residue 290 ASN Chi-restraints excluded: chain I residue 356 HIS Chi-restraints excluded: chain I residue 368 GLN Chi-restraints excluded: chain I residue 375 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 213 random chunks: chunk 34 optimal weight: 0.9980 chunk 60 optimal weight: 6.9990 chunk 188 optimal weight: 5.9990 chunk 172 optimal weight: 0.9990 chunk 200 optimal weight: 2.9990 chunk 97 optimal weight: 5.9990 chunk 32 optimal weight: 4.9990 chunk 156 optimal weight: 0.2980 chunk 20 optimal weight: 0.7980 chunk 41 optimal weight: 3.9990 chunk 164 optimal weight: 0.5980 overall best weight: 0.7382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 12 HIS C 32 HIS ** C 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 290 ASN D 401 ASN D 455 GLN D 472 HIS ** D 476 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 38 GLN B 455 GLN B 472 HIS E 6 GLN E 58 ASN F 30 ASN G 12 HIS G 32 HIS I 409 ASN I 455 GLN ** I 472 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 6 GLN J 58 ASN K 38 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4400 r_free = 0.4400 target = 0.189815 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3963 r_free = 0.3963 target = 0.148447 restraints weight = 25179.710| |-----------------------------------------------------------------------------| r_work (start): 0.3961 rms_B_bonded: 2.60 r_work: 0.3775 rms_B_bonded: 2.90 restraints_weight: 0.5000 r_work: 0.3643 rms_B_bonded: 4.78 restraints_weight: 0.2500 r_work (final): 0.3643 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7070 moved from start: 0.4398 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 17826 Z= 0.239 Angle : 0.655 9.824 24180 Z= 0.340 Chirality : 0.046 0.499 2654 Planarity : 0.005 0.047 3105 Dihedral : 5.689 54.179 2669 Min Nonbonded Distance : 2.447 Molprobity Statistics. All-atom Clashscore : 11.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.01 % Favored : 96.99 % Rotamer: Outliers : 2.79 % Allowed : 10.27 % Favored : 86.94 % 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: 0.13 (0.18), residues: 2163 helix: 0.57 (0.26), residues: 375 sheet: 0.91 (0.25), residues: 438 loop : -0.30 (0.17), residues: 1350 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP E 36 HIS 0.007 0.001 HIS K 34 PHE 0.022 0.002 PHE H 103 TYR 0.013 0.002 TYR B 449 ARG 0.009 0.001 ARG I 436 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4326 Ramachandran restraints generated. 2163 Oldfield, 0 Emsley, 2163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4326 Ramachandran restraints generated. 2163 Oldfield, 0 Emsley, 2163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 388 residues out of total 1899 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 335 time to evaluate : 2.074 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 16 SER cc_start: 0.8364 (m) cc_final: 0.8079 (m) REVERT: C 209 TYR cc_start: 0.6091 (OUTLIER) cc_final: 0.4309 (p90) REVERT: C 229 ARG cc_start: 0.7392 (ptt-90) cc_final: 0.6257 (mtt90) REVERT: C 264 PHE cc_start: 0.6818 (p90) cc_final: 0.6444 (t80) REVERT: D 407 MET cc_start: 0.7965 (ttm) cc_final: 0.7618 (ttm) REVERT: D 446 LYS cc_start: 0.8146 (tppt) cc_final: 0.7837 (mttt) REVERT: L 79 GLU cc_start: 0.6107 (mt-10) cc_final: 0.5812 (mp0) REVERT: A 209 TYR cc_start: 0.5878 (OUTLIER) cc_final: 0.5206 (p90) REVERT: A 264 PHE cc_start: 0.7088 (p90) cc_final: 0.6685 (t80) REVERT: B 407 MET cc_start: 0.7819 (tpp) cc_final: 0.7573 (ttm) REVERT: B 435 GLU cc_start: 0.8192 (tp30) cc_final: 0.7891 (tp30) REVERT: E 46 GLU cc_start: 0.4733 (pm20) cc_final: 0.4478 (pm20) REVERT: E 48 MET cc_start: 0.8292 (mmm) cc_final: 0.7890 (mmt) REVERT: E 106 LEU cc_start: 0.7768 (OUTLIER) cc_final: 0.7375 (mp) REVERT: G 209 TYR cc_start: 0.6071 (OUTLIER) cc_final: 0.5161 (p90) REVERT: G 229 ARG cc_start: 0.7315 (ptt-90) cc_final: 0.6309 (mtt90) REVERT: G 245 PHE cc_start: 0.7799 (t80) cc_final: 0.7083 (t80) REVERT: G 264 PHE cc_start: 0.6905 (p90) cc_final: 0.6635 (t80) REVERT: I 446 LYS cc_start: 0.8166 (tppt) cc_final: 0.7940 (mttt) REVERT: J 81 GLU cc_start: 0.7823 (mp0) cc_final: 0.7457 (mm-30) REVERT: K 30 ASN cc_start: 0.6217 (m-40) cc_final: 0.5918 (m110) REVERT: K 79 GLU cc_start: 0.6040 (mp0) cc_final: 0.5805 (mp0) outliers start: 53 outliers final: 28 residues processed: 365 average time/residue: 0.3072 time to fit residues: 167.8286 Evaluate side-chains 310 residues out of total 1899 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 278 time to evaluate : 2.012 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 6 THR Chi-restraints excluded: chain C residue 86 THR Chi-restraints excluded: chain C residue 180 TRP Chi-restraints excluded: chain C residue 209 TYR Chi-restraints excluded: chain D residue 370 SER Chi-restraints excluded: chain L residue 14 SER Chi-restraints excluded: chain L residue 87 PHE Chi-restraints excluded: chain L residue 106 LEU Chi-restraints excluded: chain A residue 23 VAL Chi-restraints excluded: chain A residue 86 THR Chi-restraints excluded: chain A residue 110 SER Chi-restraints excluded: chain A residue 118 PHE Chi-restraints excluded: chain A residue 180 TRP Chi-restraints excluded: chain A residue 187 ASN Chi-restraints excluded: chain A residue 209 TYR Chi-restraints excluded: chain A residue 303 ILE Chi-restraints excluded: chain A residue 319 THR Chi-restraints excluded: chain B residue 356 HIS Chi-restraints excluded: chain E residue 106 LEU Chi-restraints excluded: chain F residue 46 LEU Chi-restraints excluded: chain F residue 106 LEU Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 118 PHE Chi-restraints excluded: chain G residue 120 ILE Chi-restraints excluded: chain G residue 180 TRP Chi-restraints excluded: chain G residue 187 ASN Chi-restraints excluded: chain G residue 209 TYR Chi-restraints excluded: chain G residue 290 ASN Chi-restraints excluded: chain I residue 356 HIS Chi-restraints excluded: chain I residue 368 GLN Chi-restraints excluded: chain I residue 375 ILE Chi-restraints excluded: chain K residue 106 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 213 random chunks: chunk 10 optimal weight: 2.9990 chunk 203 optimal weight: 30.0000 chunk 93 optimal weight: 2.9990 chunk 126 optimal weight: 10.0000 chunk 151 optimal weight: 2.9990 chunk 209 optimal weight: 8.9990 chunk 13 optimal weight: 6.9990 chunk 201 optimal weight: 3.9990 chunk 167 optimal weight: 2.9990 chunk 212 optimal weight: 0.0870 chunk 7 optimal weight: 1.9990 overall best weight: 2.2166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 32 HIS ** C 183 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 290 ASN D 476 ASN ** L 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 68 ASN ** A 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 476 ASN F 30 ASN F 38 GLN ** G 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 472 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4327 r_free = 0.4327 target = 0.182054 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3779 r_free = 0.3779 target = 0.134121 restraints weight = 25053.599| |-----------------------------------------------------------------------------| r_work (start): 0.3770 rms_B_bonded: 2.34 r_work: 0.3635 rms_B_bonded: 2.82 restraints_weight: 0.5000 r_work: 0.3500 rms_B_bonded: 4.64 restraints_weight: 0.2500 r_work (final): 0.3500 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7277 moved from start: 0.5166 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.110 17826 Z= 0.459 Angle : 0.792 12.484 24180 Z= 0.413 Chirality : 0.051 0.601 2654 Planarity : 0.005 0.051 3105 Dihedral : 6.161 54.918 2669 Min Nonbonded Distance : 2.420 Molprobity Statistics. All-atom Clashscore : 17.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.67 % Favored : 95.33 % Rotamer: Outliers : 3.48 % Allowed : 11.43 % Favored : 85.10 % 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: -0.42 (0.18), residues: 2163 helix: 0.09 (0.26), residues: 363 sheet: 0.46 (0.25), residues: 450 loop : -0.63 (0.17), residues: 1350 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.003 TRP B 351 HIS 0.015 0.002 HIS G 184 PHE 0.031 0.003 PHE C 258 TYR 0.021 0.003 TYR A 209 ARG 0.007 0.001 ARG I 436 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4326 Ramachandran restraints generated. 2163 Oldfield, 0 Emsley, 2163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4326 Ramachandran restraints generated. 2163 Oldfield, 0 Emsley, 2163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 367 residues out of total 1899 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 66 poor density : 301 time to evaluate : 2.142 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 12 HIS cc_start: 0.7248 (OUTLIER) cc_final: 0.6881 (p-80) REVERT: C 209 TYR cc_start: 0.7218 (OUTLIER) cc_final: 0.4709 (p90) REVERT: C 229 ARG cc_start: 0.7455 (ptt-90) cc_final: 0.6368 (mtt90) REVERT: C 264 PHE cc_start: 0.7076 (p90) cc_final: 0.6685 (t80) REVERT: D 407 MET cc_start: 0.8152 (ttm) cc_final: 0.7767 (ttm) REVERT: H 79 TYR cc_start: 0.7569 (m-10) cc_final: 0.7364 (m-10) REVERT: L 79 GLU cc_start: 0.5887 (mt-10) cc_final: 0.5642 (mp0) REVERT: A 264 PHE cc_start: 0.7306 (p90) cc_final: 0.6915 (t80) REVERT: B 407 MET cc_start: 0.8158 (tpp) cc_final: 0.7958 (ttm) REVERT: B 435 GLU cc_start: 0.8453 (tp30) cc_final: 0.8030 (tp30) REVERT: B 446 LYS cc_start: 0.8324 (tppt) cc_final: 0.7806 (mttt) REVERT: B 494 GLU cc_start: 0.7764 (pm20) cc_final: 0.7386 (pm20) REVERT: E 36 TRP cc_start: 0.8429 (m100) cc_final: 0.7803 (m100) REVERT: E 46 GLU cc_start: 0.5084 (pm20) cc_final: 0.4709 (pm20) REVERT: E 106 LEU cc_start: 0.7966 (OUTLIER) cc_final: 0.7622 (mp) REVERT: E 109 ASP cc_start: 0.7008 (t70) cc_final: 0.6681 (p0) REVERT: F 47 LEU cc_start: 0.7766 (pt) cc_final: 0.7457 (pp) REVERT: F 79 GLU cc_start: 0.6174 (mm-30) cc_final: 0.5864 (mm-30) REVERT: G 39 ASP cc_start: 0.8195 (p0) cc_final: 0.7920 (p0) REVERT: G 220 ARG cc_start: 0.7996 (mtp-110) cc_final: 0.7787 (mtm110) REVERT: G 229 ARG cc_start: 0.7416 (ptt-90) cc_final: 0.6371 (mtt90) REVERT: G 264 PHE cc_start: 0.7188 (p90) cc_final: 0.6933 (t80) REVERT: I 435 GLU cc_start: 0.8343 (tp30) cc_final: 0.7973 (tp30) REVERT: J 36 TRP cc_start: 0.8438 (m100) cc_final: 0.8176 (m100) REVERT: J 81 GLU cc_start: 0.7992 (mp0) cc_final: 0.7785 (mm-30) REVERT: K 27 HIS cc_start: 0.5416 (t-170) cc_final: 0.5154 (t-170) REVERT: K 30 ASN cc_start: 0.6575 (m-40) cc_final: 0.6216 (m110) REVERT: K 79 GLU cc_start: 0.5640 (mp0) cc_final: 0.5401 (mp0) outliers start: 66 outliers final: 47 residues processed: 349 average time/residue: 0.3177 time to fit residues: 164.5565 Evaluate side-chains 311 residues out of total 1899 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 261 time to evaluate : 2.066 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 6 THR Chi-restraints excluded: chain C residue 12 HIS Chi-restraints excluded: chain C residue 51 ILE Chi-restraints excluded: chain C residue 86 THR Chi-restraints excluded: chain C residue 110 SER Chi-restraints excluded: chain C residue 118 PHE Chi-restraints excluded: chain C residue 146 SER Chi-restraints excluded: chain C residue 180 TRP Chi-restraints excluded: chain C residue 187 ASN Chi-restraints excluded: chain C residue 188 ILE Chi-restraints excluded: chain C residue 209 TYR Chi-restraints excluded: chain C residue 219 LYS Chi-restraints excluded: chain D residue 356 HIS Chi-restraints excluded: chain D residue 370 SER Chi-restraints excluded: chain D residue 396 VAL Chi-restraints excluded: chain H residue 74 SER Chi-restraints excluded: chain H residue 109 ASP Chi-restraints excluded: chain L residue 106 LEU Chi-restraints excluded: chain A residue 7 ILE Chi-restraints excluded: chain A residue 12 HIS Chi-restraints excluded: chain A residue 86 THR Chi-restraints excluded: chain A residue 110 SER Chi-restraints excluded: chain A residue 118 PHE Chi-restraints excluded: chain A residue 187 ASN Chi-restraints excluded: chain A residue 188 ILE Chi-restraints excluded: chain A residue 209 TYR Chi-restraints excluded: chain A residue 303 ILE Chi-restraints excluded: chain A residue 321 LEU Chi-restraints excluded: chain B residue 351 TRP Chi-restraints excluded: chain B residue 356 HIS Chi-restraints excluded: chain B residue 388 LYS Chi-restraints excluded: chain E residue 106 LEU Chi-restraints excluded: chain F residue 46 LEU Chi-restraints excluded: chain F residue 106 LEU Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 118 PHE Chi-restraints excluded: chain G residue 120 ILE Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 180 TRP Chi-restraints excluded: chain G residue 187 ASN Chi-restraints excluded: chain G residue 209 TYR Chi-restraints excluded: chain G residue 245 PHE Chi-restraints excluded: chain G residue 290 ASN Chi-restraints excluded: chain I residue 356 HIS Chi-restraints excluded: chain I residue 368 GLN Chi-restraints excluded: chain I residue 375 ILE Chi-restraints excluded: chain J residue 119 MET Chi-restraints excluded: chain K residue 14 SER Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain K residue 106 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 213 random chunks: chunk 141 optimal weight: 0.1980 chunk 176 optimal weight: 7.9990 chunk 87 optimal weight: 0.7980 chunk 156 optimal weight: 0.9980 chunk 76 optimal weight: 0.9990 chunk 165 optimal weight: 0.8980 chunk 96 optimal weight: 0.6980 chunk 4 optimal weight: 1.9990 chunk 12 optimal weight: 2.9990 chunk 121 optimal weight: 4.9990 chunk 190 optimal weight: 8.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 196 HIS ** C 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 409 ASN ** L 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 196 HIS F 30 ASN ** F 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 196 HIS G 286 GLN ** K 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4377 r_free = 0.4377 target = 0.186861 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3917 r_free = 0.3917 target = 0.144078 restraints weight = 25323.291| |-----------------------------------------------------------------------------| r_work (start): 0.3892 rms_B_bonded: 2.57 r_work: 0.3706 rms_B_bonded: 2.93 restraints_weight: 0.5000 r_work: 0.3572 rms_B_bonded: 4.82 restraints_weight: 0.2500 r_work (final): 0.3572 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7177 moved from start: 0.5471 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 17826 Z= 0.233 Angle : 0.648 11.039 24180 Z= 0.333 Chirality : 0.046 0.489 2654 Planarity : 0.005 0.050 3105 Dihedral : 5.501 59.374 2669 Min Nonbonded Distance : 2.494 Molprobity Statistics. All-atom Clashscore : 13.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.24 % Favored : 96.76 % Rotamer: Outliers : 2.74 % Allowed : 12.37 % Favored : 84.89 % 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: -0.31 (0.18), residues: 2163 helix: 0.44 (0.26), residues: 375 sheet: 0.48 (0.25), residues: 450 loop : -0.63 (0.17), residues: 1338 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP K 35 HIS 0.007 0.001 HIS G 141 PHE 0.016 0.002 PHE G 115 TYR 0.015 0.002 TYR G 232 ARG 0.007 0.001 ARG I 436 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4326 Ramachandran restraints generated. 2163 Oldfield, 0 Emsley, 2163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4326 Ramachandran restraints generated. 2163 Oldfield, 0 Emsley, 2163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 376 residues out of total 1899 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 324 time to evaluate : 1.969 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 209 TYR cc_start: 0.6994 (OUTLIER) cc_final: 0.5288 (p90) REVERT: C 229 ARG cc_start: 0.7433 (ptt-90) cc_final: 0.6276 (mtt90) REVERT: C 264 PHE cc_start: 0.6982 (p90) cc_final: 0.6672 (t80) REVERT: D 407 MET cc_start: 0.8024 (ttm) cc_final: 0.7523 (ttm) REVERT: D 446 LYS cc_start: 0.8178 (tppt) cc_final: 0.7797 (mttt) REVERT: L 21 ILE cc_start: 0.8325 (mt) cc_final: 0.8103 (mm) REVERT: L 35 TRP cc_start: 0.6936 (m100) cc_final: 0.6604 (m100) REVERT: A 209 TYR cc_start: 0.6940 (OUTLIER) cc_final: 0.5893 (p90) REVERT: A 264 PHE cc_start: 0.7173 (p90) cc_final: 0.6827 (t80) REVERT: B 388 LYS cc_start: 0.7820 (OUTLIER) cc_final: 0.7443 (mttt) REVERT: B 407 MET cc_start: 0.8058 (tpp) cc_final: 0.7626 (ttm) REVERT: B 435 GLU cc_start: 0.8353 (tp30) cc_final: 0.7975 (tp30) REVERT: B 446 LYS cc_start: 0.8300 (tppt) cc_final: 0.7761 (mttt) REVERT: B 494 GLU cc_start: 0.7770 (pm20) cc_final: 0.7527 (pm20) REVERT: E 36 TRP cc_start: 0.8379 (m100) cc_final: 0.8037 (m100) REVERT: E 46 GLU cc_start: 0.4855 (pm20) cc_final: 0.4644 (pm20) REVERT: E 106 LEU cc_start: 0.7838 (OUTLIER) cc_final: 0.7423 (mp) REVERT: F 47 LEU cc_start: 0.7914 (pt) cc_final: 0.7628 (pp) REVERT: G 209 TYR cc_start: 0.6776 (OUTLIER) cc_final: 0.5407 (p90) REVERT: G 229 ARG cc_start: 0.7328 (ptt-90) cc_final: 0.6389 (mtt-85) REVERT: G 245 PHE cc_start: 0.7976 (OUTLIER) cc_final: 0.7126 (t80) REVERT: G 276 ASP cc_start: 0.6818 (p0) cc_final: 0.6544 (p0) REVERT: I 435 GLU cc_start: 0.8307 (tp30) cc_final: 0.7916 (tp30) REVERT: I 446 LYS cc_start: 0.8083 (tppt) cc_final: 0.7851 (mttt) REVERT: J 81 GLU cc_start: 0.7952 (mp0) cc_final: 0.7696 (mm-30) REVERT: K 30 ASN cc_start: 0.6305 (m-40) cc_final: 0.5995 (m110) REVERT: K 79 GLU cc_start: 0.5704 (OUTLIER) cc_final: 0.5446 (mp0) outliers start: 52 outliers final: 30 residues processed: 358 average time/residue: 0.2833 time to fit residues: 154.9618 Evaluate side-chains 324 residues out of total 1899 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 287 time to evaluate : 2.085 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 110 SER Chi-restraints excluded: chain C residue 118 PHE Chi-restraints excluded: chain C residue 146 SER Chi-restraints excluded: chain C residue 180 TRP Chi-restraints excluded: chain C residue 187 ASN Chi-restraints excluded: chain C residue 188 ILE Chi-restraints excluded: chain C residue 209 TYR Chi-restraints excluded: chain C residue 219 LYS Chi-restraints excluded: chain D residue 352 TYR Chi-restraints excluded: chain D residue 370 SER Chi-restraints excluded: chain D residue 396 VAL Chi-restraints excluded: chain H residue 74 SER Chi-restraints excluded: chain H residue 77 THR Chi-restraints excluded: chain H residue 109 ASP Chi-restraints excluded: chain L residue 106 LEU Chi-restraints excluded: chain A residue 12 HIS Chi-restraints excluded: chain A residue 86 THR Chi-restraints excluded: chain A residue 118 PHE Chi-restraints excluded: chain A residue 187 ASN Chi-restraints excluded: chain A residue 188 ILE Chi-restraints excluded: chain A residue 209 TYR Chi-restraints excluded: chain A residue 303 ILE Chi-restraints excluded: chain B residue 388 LYS Chi-restraints excluded: chain E residue 106 LEU Chi-restraints excluded: chain F residue 85 VAL Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 118 PHE Chi-restraints excluded: chain G residue 180 TRP Chi-restraints excluded: chain G residue 187 ASN Chi-restraints excluded: chain G residue 188 ILE Chi-restraints excluded: chain G residue 209 TYR Chi-restraints excluded: chain G residue 245 PHE Chi-restraints excluded: chain G residue 290 ASN Chi-restraints excluded: chain I residue 368 GLN Chi-restraints excluded: chain K residue 46 LEU Chi-restraints excluded: chain K residue 79 GLU Chi-restraints excluded: chain K residue 106 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 213 random chunks: chunk 63 optimal weight: 9.9990 chunk 116 optimal weight: 1.9990 chunk 78 optimal weight: 1.9990 chunk 37 optimal weight: 0.5980 chunk 8 optimal weight: 2.9990 chunk 28 optimal weight: 0.9980 chunk 75 optimal weight: 0.9990 chunk 170 optimal weight: 2.9990 chunk 202 optimal weight: 0.8980 chunk 159 optimal weight: 1.9990 chunk 121 optimal weight: 5.9990 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 12 HIS ** C 183 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 283 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 380 ASN F 30 ASN ** F 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 38 GLN ** G 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4362 r_free = 0.4362 target = 0.185393 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3839 r_free = 0.3839 target = 0.138523 restraints weight = 25218.333| |-----------------------------------------------------------------------------| r_work (start): 0.3812 rms_B_bonded: 2.53 r_work: 0.3668 rms_B_bonded: 2.95 restraints_weight: 0.5000 r_work: 0.3533 rms_B_bonded: 4.82 restraints_weight: 0.2500 r_work (final): 0.3533 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7228 moved from start: 0.5750 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.076 17826 Z= 0.286 Angle : 0.670 10.229 24180 Z= 0.345 Chirality : 0.046 0.453 2654 Planarity : 0.005 0.050 3105 Dihedral : 5.532 57.279 2669 Min Nonbonded Distance : 2.504 Molprobity Statistics. All-atom Clashscore : 14.93 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.67 % Favored : 95.28 % Rotamer: Outliers : 3.63 % Allowed : 12.53 % Favored : 83.83 % 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: -0.35 (0.18), residues: 2163 helix: 0.51 (0.26), residues: 375 sheet: 0.44 (0.25), residues: 420 loop : -0.66 (0.17), residues: 1368 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP K 35 HIS 0.008 0.001 HIS G 184 PHE 0.019 0.002 PHE G 115 TYR 0.017 0.002 TYR G 232 ARG 0.006 0.001 ARG I 436 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4326 Ramachandran restraints generated. 2163 Oldfield, 0 Emsley, 2163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4326 Ramachandran restraints generated. 2163 Oldfield, 0 Emsley, 2163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 370 residues out of total 1899 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 69 poor density : 301 time to evaluate : 2.214 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 208 HIS cc_start: 0.7863 (OUTLIER) cc_final: 0.7663 (m-70) REVERT: C 209 TYR cc_start: 0.7088 (OUTLIER) cc_final: 0.4893 (p90) REVERT: C 229 ARG cc_start: 0.7584 (ptt-90) cc_final: 0.6351 (mmm-85) REVERT: C 264 PHE cc_start: 0.7024 (p90) cc_final: 0.6725 (t80) REVERT: D 407 MET cc_start: 0.8108 (ttm) cc_final: 0.7774 (ttm) REVERT: D 446 LYS cc_start: 0.8208 (tppt) cc_final: 0.7815 (mttt) REVERT: L 35 TRP cc_start: 0.6934 (m100) cc_final: 0.6597 (m100) REVERT: A 264 PHE cc_start: 0.7255 (p90) cc_final: 0.6889 (t80) REVERT: B 388 LYS cc_start: 0.7919 (OUTLIER) cc_final: 0.7470 (mttt) REVERT: B 407 MET cc_start: 0.8166 (tpp) cc_final: 0.7876 (ttm) REVERT: B 435 GLU cc_start: 0.8410 (tp30) cc_final: 0.8002 (tp30) REVERT: B 446 LYS cc_start: 0.8190 (tppt) cc_final: 0.7866 (mttt) REVERT: E 36 TRP cc_start: 0.8484 (m100) cc_final: 0.8026 (m100) REVERT: E 106 LEU cc_start: 0.7844 (OUTLIER) cc_final: 0.7511 (mp) REVERT: E 109 ASP cc_start: 0.7100 (t70) cc_final: 0.6863 (p0) REVERT: F 47 LEU cc_start: 0.7863 (pt) cc_final: 0.7612 (pp) REVERT: G 209 TYR cc_start: 0.6786 (OUTLIER) cc_final: 0.5079 (p90) REVERT: G 229 ARG cc_start: 0.7364 (ptt-90) cc_final: 0.6344 (mtt90) REVERT: G 245 PHE cc_start: 0.8087 (OUTLIER) cc_final: 0.7298 (t80) REVERT: G 276 ASP cc_start: 0.6885 (p0) cc_final: 0.6621 (p0) REVERT: I 435 GLU cc_start: 0.8369 (tp30) cc_final: 0.7949 (tp30) REVERT: J 38 ARG cc_start: 0.6710 (ttp-170) cc_final: 0.6347 (ttp-170) REVERT: J 46 GLU cc_start: 0.6078 (pt0) cc_final: 0.5443 (pt0) REVERT: K 30 ASN cc_start: 0.6122 (m-40) cc_final: 0.5792 (m110) REVERT: K 79 GLU cc_start: 0.5765 (OUTLIER) cc_final: 0.5509 (mp0) outliers start: 69 outliers final: 47 residues processed: 348 average time/residue: 0.2853 time to fit residues: 151.8800 Evaluate side-chains 330 residues out of total 1899 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 276 time to evaluate : 1.918 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 6 THR Chi-restraints excluded: chain C residue 12 HIS Chi-restraints excluded: chain C residue 110 SER Chi-restraints excluded: chain C residue 118 PHE Chi-restraints excluded: chain C residue 146 SER Chi-restraints excluded: chain C residue 180 TRP Chi-restraints excluded: chain C residue 187 ASN Chi-restraints excluded: chain C residue 188 ILE Chi-restraints excluded: chain C residue 208 HIS Chi-restraints excluded: chain C residue 209 TYR Chi-restraints excluded: chain C residue 219 LYS Chi-restraints excluded: chain D residue 352 TYR Chi-restraints excluded: chain D residue 356 HIS Chi-restraints excluded: chain D residue 370 SER Chi-restraints excluded: chain D residue 396 VAL Chi-restraints excluded: chain H residue 61 GLN Chi-restraints excluded: chain H residue 74 SER Chi-restraints excluded: chain H residue 77 THR Chi-restraints excluded: chain H residue 109 ASP Chi-restraints excluded: chain L residue 3 VAL Chi-restraints excluded: chain L residue 14 SER Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 12 HIS Chi-restraints excluded: chain A residue 86 THR Chi-restraints excluded: chain A residue 110 SER Chi-restraints excluded: chain A residue 116 GLU Chi-restraints excluded: chain A residue 118 PHE Chi-restraints excluded: chain A residue 188 ILE Chi-restraints excluded: chain A residue 208 HIS Chi-restraints excluded: chain A residue 209 TYR Chi-restraints excluded: chain B residue 356 HIS Chi-restraints excluded: chain B residue 388 LYS Chi-restraints excluded: chain B residue 476 ASN Chi-restraints excluded: chain E residue 106 LEU Chi-restraints excluded: chain F residue 14 SER Chi-restraints excluded: chain F residue 85 VAL Chi-restraints excluded: chain G residue 7 ILE Chi-restraints excluded: chain G residue 17 THR Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 118 PHE Chi-restraints excluded: chain G residue 120 ILE Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 180 TRP Chi-restraints excluded: chain G residue 187 ASN Chi-restraints excluded: chain G residue 188 ILE Chi-restraints excluded: chain G residue 209 TYR Chi-restraints excluded: chain G residue 245 PHE Chi-restraints excluded: chain G residue 290 ASN Chi-restraints excluded: chain I residue 352 TYR Chi-restraints excluded: chain I residue 359 GLU Chi-restraints excluded: chain I residue 368 GLN Chi-restraints excluded: chain J residue 119 MET Chi-restraints excluded: chain K residue 3 VAL Chi-restraints excluded: chain K residue 79 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 213 random chunks: chunk 197 optimal weight: 9.9990 chunk 8 optimal weight: 1.9990 chunk 170 optimal weight: 2.9990 chunk 52 optimal weight: 7.9990 chunk 161 optimal weight: 0.9980 chunk 39 optimal weight: 1.9990 chunk 85 optimal weight: 0.4980 chunk 67 optimal weight: 10.0000 chunk 127 optimal weight: 9.9990 chunk 93 optimal weight: 0.5980 chunk 171 optimal weight: 0.6980 overall best weight: 0.9582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 12 HIS ** C 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 283 GLN ** F 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 38 GLN ** G 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4357 r_free = 0.4357 target = 0.184621 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3902 r_free = 0.3902 target = 0.141885 restraints weight = 24946.642| |-----------------------------------------------------------------------------| r_work (start): 0.3881 rms_B_bonded: 2.69 r_work: 0.3672 rms_B_bonded: 3.05 restraints_weight: 0.5000 r_work: 0.3535 rms_B_bonded: 4.99 restraints_weight: 0.2500 r_work (final): 0.3535 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7210 moved from start: 0.5908 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 17826 Z= 0.258 Angle : 0.662 10.060 24180 Z= 0.339 Chirality : 0.046 0.419 2654 Planarity : 0.005 0.049 3105 Dihedral : 5.423 55.349 2669 Min Nonbonded Distance : 2.504 Molprobity Statistics. All-atom Clashscore : 14.49 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.11 % Favored : 95.84 % Rotamer: Outliers : 3.21 % Allowed : 13.43 % Favored : 83.36 % 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: -0.38 (0.18), residues: 2163 helix: 0.56 (0.26), residues: 375 sheet: 0.33 (0.25), residues: 426 loop : -0.67 (0.17), residues: 1362 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP K 35 HIS 0.007 0.001 HIS C 184 PHE 0.018 0.002 PHE G 115 TYR 0.032 0.002 TYR C 11 ARG 0.006 0.001 ARG I 436 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4326 Ramachandran restraints generated. 2163 Oldfield, 0 Emsley, 2163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4326 Ramachandran restraints generated. 2163 Oldfield, 0 Emsley, 2163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 371 residues out of total 1899 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 310 time to evaluate : 2.023 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 12 HIS cc_start: 0.7267 (OUTLIER) cc_final: 0.6677 (p90) REVERT: C 209 TYR cc_start: 0.6981 (OUTLIER) cc_final: 0.4996 (p90) REVERT: C 229 ARG cc_start: 0.7574 (ptt-90) cc_final: 0.6325 (mmm-85) REVERT: C 245 PHE cc_start: 0.8056 (t80) cc_final: 0.7249 (t80) REVERT: C 264 PHE cc_start: 0.7022 (p90) cc_final: 0.6750 (t80) REVERT: D 407 MET cc_start: 0.8027 (ttm) cc_final: 0.7741 (ttm) REVERT: D 439 ASP cc_start: 0.7544 (m-30) cc_final: 0.7206 (m-30) REVERT: D 446 LYS cc_start: 0.8258 (tppt) cc_final: 0.7845 (mttt) REVERT: D 456 LEU cc_start: 0.7303 (mt) cc_final: 0.6626 (tp) REVERT: H 30 ARG cc_start: 0.6558 (ptm-80) cc_final: 0.5580 (mtp180) REVERT: A 209 TYR cc_start: 0.7059 (OUTLIER) cc_final: 0.5469 (p90) REVERT: A 264 PHE cc_start: 0.7205 (p90) cc_final: 0.6880 (t80) REVERT: A 276 ASP cc_start: 0.6440 (p0) cc_final: 0.6221 (p0) REVERT: B 364 TYR cc_start: 0.7192 (m-10) cc_final: 0.6991 (m-10) REVERT: B 388 LYS cc_start: 0.7988 (OUTLIER) cc_final: 0.7597 (mttt) REVERT: B 407 MET cc_start: 0.8108 (tpp) cc_final: 0.7840 (ttm) REVERT: B 435 GLU cc_start: 0.8406 (tp30) cc_final: 0.8011 (tp30) REVERT: B 446 LYS cc_start: 0.8287 (tppt) cc_final: 0.7947 (mttt) REVERT: E 36 TRP cc_start: 0.8458 (m100) cc_final: 0.8012 (m100) REVERT: E 106 LEU cc_start: 0.7839 (OUTLIER) cc_final: 0.7365 (mp) REVERT: F 47 LEU cc_start: 0.7883 (pt) cc_final: 0.7636 (pp) REVERT: G 209 TYR cc_start: 0.6783 (OUTLIER) cc_final: 0.5258 (p90) REVERT: G 229 ARG cc_start: 0.7329 (ptt-90) cc_final: 0.6314 (mtt90) REVERT: G 245 PHE cc_start: 0.8094 (OUTLIER) cc_final: 0.7288 (t80) REVERT: G 276 ASP cc_start: 0.6989 (p0) cc_final: 0.6739 (p0) REVERT: I 435 GLU cc_start: 0.8387 (tp30) cc_final: 0.8042 (tp30) REVERT: K 79 GLU cc_start: 0.5605 (OUTLIER) cc_final: 0.5354 (mp0) outliers start: 61 outliers final: 42 residues processed: 350 average time/residue: 0.2956 time to fit residues: 157.5560 Evaluate side-chains 335 residues out of total 1899 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 285 time to evaluate : 1.951 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 6 THR Chi-restraints excluded: chain C residue 12 HIS Chi-restraints excluded: chain C residue 110 SER Chi-restraints excluded: chain C residue 118 PHE Chi-restraints excluded: chain C residue 146 SER Chi-restraints excluded: chain C residue 180 TRP Chi-restraints excluded: chain C residue 187 ASN Chi-restraints excluded: chain C residue 188 ILE Chi-restraints excluded: chain C residue 209 TYR Chi-restraints excluded: chain C residue 219 LYS Chi-restraints excluded: chain D residue 352 TYR Chi-restraints excluded: chain D residue 370 SER Chi-restraints excluded: chain D residue 396 VAL Chi-restraints excluded: chain H residue 61 GLN Chi-restraints excluded: chain H residue 74 SER Chi-restraints excluded: chain H residue 77 THR Chi-restraints excluded: chain H residue 109 ASP Chi-restraints excluded: chain L residue 3 VAL Chi-restraints excluded: chain L residue 14 SER Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 12 HIS Chi-restraints excluded: chain A residue 86 THR Chi-restraints excluded: chain A residue 110 SER Chi-restraints excluded: chain A residue 116 GLU Chi-restraints excluded: chain A residue 118 PHE Chi-restraints excluded: chain A residue 188 ILE Chi-restraints excluded: chain A residue 208 HIS Chi-restraints excluded: chain A residue 209 TYR Chi-restraints excluded: chain A residue 321 LEU Chi-restraints excluded: chain B residue 352 TYR Chi-restraints excluded: chain B residue 388 LYS Chi-restraints excluded: chain E residue 106 LEU Chi-restraints excluded: chain F residue 85 VAL Chi-restraints excluded: chain G residue 7 ILE Chi-restraints excluded: chain G residue 17 THR Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 118 PHE Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 180 TRP Chi-restraints excluded: chain G residue 187 ASN Chi-restraints excluded: chain G residue 188 ILE Chi-restraints excluded: chain G residue 209 TYR Chi-restraints excluded: chain G residue 245 PHE Chi-restraints excluded: chain G residue 317 MET Chi-restraints excluded: chain I residue 355 HIS Chi-restraints excluded: chain I residue 368 GLN Chi-restraints excluded: chain J residue 119 MET Chi-restraints excluded: chain K residue 3 VAL Chi-restraints excluded: chain K residue 79 GLU Chi-restraints excluded: chain K residue 106 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 213 random chunks: chunk 31 optimal weight: 0.8980 chunk 39 optimal weight: 0.5980 chunk 196 optimal weight: 0.9990 chunk 207 optimal weight: 2.9990 chunk 45 optimal weight: 0.9990 chunk 9 optimal weight: 1.9990 chunk 161 optimal weight: 0.5980 chunk 118 optimal weight: 2.9990 chunk 72 optimal weight: 2.9990 chunk 126 optimal weight: 8.9990 chunk 75 optimal weight: 0.9980 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 208 HIS ** C 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 32 HIS ** F 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 30 ASN ** K 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 90 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4371 r_free = 0.4371 target = 0.186048 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3923 r_free = 0.3923 target = 0.144478 restraints weight = 24923.763| |-----------------------------------------------------------------------------| r_work (start): 0.3901 rms_B_bonded: 2.70 r_work: 0.3684 rms_B_bonded: 3.01 restraints_weight: 0.5000 r_work: 0.3548 rms_B_bonded: 4.91 restraints_weight: 0.2500 r_work (final): 0.3548 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7183 moved from start: 0.6065 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 17826 Z= 0.244 Angle : 0.663 9.943 24180 Z= 0.338 Chirality : 0.046 0.398 2654 Planarity : 0.005 0.048 3105 Dihedral : 5.360 46.100 2667 Min Nonbonded Distance : 2.476 Molprobity Statistics. All-atom Clashscore : 14.73 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.67 % Favored : 95.28 % Rotamer: Outliers : 2.95 % Allowed : 13.95 % Favored : 83.10 % 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: -0.12 (0.18), residues: 2163 helix: 1.06 (0.27), residues: 351 sheet: 0.68 (0.26), residues: 408 loop : -0.62 (0.17), residues: 1404 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP K 35 HIS 0.012 0.001 HIS C 12 PHE 0.017 0.002 PHE A 115 TYR 0.017 0.002 TYR G 232 ARG 0.007 0.001 ARG E 101 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4326 Ramachandran restraints generated. 2163 Oldfield, 0 Emsley, 2163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4326 Ramachandran restraints generated. 2163 Oldfield, 0 Emsley, 2163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 360 residues out of total 1899 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 304 time to evaluate : 1.993 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 209 TYR cc_start: 0.6918 (OUTLIER) cc_final: 0.5054 (p90) REVERT: C 229 ARG cc_start: 0.7559 (ptt-90) cc_final: 0.6296 (mmm-85) REVERT: C 245 PHE cc_start: 0.7944 (t80) cc_final: 0.7115 (t80) REVERT: C 264 PHE cc_start: 0.6926 (p90) cc_final: 0.6712 (t80) REVERT: D 407 MET cc_start: 0.8032 (ttm) cc_final: 0.7738 (ttm) REVERT: D 439 ASP cc_start: 0.7522 (m-30) cc_final: 0.7175 (m-30) REVERT: D 446 LYS cc_start: 0.8300 (tppt) cc_final: 0.7877 (mttt) REVERT: D 456 LEU cc_start: 0.7401 (mt) cc_final: 0.6725 (tp) REVERT: D 474 CYS cc_start: 0.2230 (m) cc_final: 0.2014 (m) REVERT: A 209 TYR cc_start: 0.6980 (OUTLIER) cc_final: 0.5535 (p90) REVERT: A 264 PHE cc_start: 0.7162 (p90) cc_final: 0.6868 (t80) REVERT: A 276 ASP cc_start: 0.6701 (p0) cc_final: 0.6351 (p0) REVERT: B 341 GLU cc_start: 0.7595 (mt-10) cc_final: 0.7364 (mt-10) REVERT: B 388 LYS cc_start: 0.7993 (OUTLIER) cc_final: 0.7553 (mttt) REVERT: B 407 MET cc_start: 0.8075 (tpp) cc_final: 0.7804 (ttm) REVERT: B 435 GLU cc_start: 0.8391 (tp30) cc_final: 0.7989 (tp30) REVERT: B 446 LYS cc_start: 0.8292 (tppt) cc_final: 0.7867 (mttt) REVERT: E 36 TRP cc_start: 0.8497 (m100) cc_final: 0.8039 (m100) REVERT: E 46 GLU cc_start: 0.4970 (pm20) cc_final: 0.4640 (pm20) REVERT: E 106 LEU cc_start: 0.7755 (OUTLIER) cc_final: 0.7438 (mp) REVERT: F 47 LEU cc_start: 0.7898 (pt) cc_final: 0.7661 (pp) REVERT: G 7 ILE cc_start: 0.5131 (OUTLIER) cc_final: 0.4721 (pt) REVERT: G 209 TYR cc_start: 0.6748 (OUTLIER) cc_final: 0.5216 (p90) REVERT: G 229 ARG cc_start: 0.7301 (ptt-90) cc_final: 0.6272 (mtt90) REVERT: G 245 PHE cc_start: 0.8055 (OUTLIER) cc_final: 0.7232 (t80) REVERT: G 276 ASP cc_start: 0.6957 (p0) cc_final: 0.6700 (p0) REVERT: I 348 VAL cc_start: 0.7927 (m) cc_final: 0.7725 (t) REVERT: I 435 GLU cc_start: 0.8398 (tp30) cc_final: 0.8069 (tp30) REVERT: I 491 LYS cc_start: 0.8968 (tptp) cc_final: 0.8306 (ttpp) REVERT: J 46 GLU cc_start: 0.5989 (pt0) cc_final: 0.5355 (pt0) REVERT: K 79 GLU cc_start: 0.5678 (OUTLIER) cc_final: 0.5328 (mp0) outliers start: 56 outliers final: 39 residues processed: 337 average time/residue: 0.2922 time to fit residues: 150.4764 Evaluate side-chains 334 residues out of total 1899 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 287 time to evaluate : 1.825 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 6 THR Chi-restraints excluded: chain C residue 110 SER Chi-restraints excluded: chain C residue 180 TRP Chi-restraints excluded: chain C residue 187 ASN Chi-restraints excluded: chain C residue 188 ILE Chi-restraints excluded: chain C residue 209 TYR Chi-restraints excluded: chain C residue 219 LYS Chi-restraints excluded: chain D residue 352 TYR Chi-restraints excluded: chain D residue 370 SER Chi-restraints excluded: chain D residue 396 VAL Chi-restraints excluded: chain H residue 61 GLN Chi-restraints excluded: chain H residue 74 SER Chi-restraints excluded: chain H residue 77 THR Chi-restraints excluded: chain H residue 109 ASP Chi-restraints excluded: chain L residue 3 VAL Chi-restraints excluded: chain L residue 69 THR Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 12 HIS Chi-restraints excluded: chain A residue 86 THR Chi-restraints excluded: chain A residue 116 GLU Chi-restraints excluded: chain A residue 118 PHE Chi-restraints excluded: chain A residue 188 ILE Chi-restraints excluded: chain A residue 208 HIS Chi-restraints excluded: chain A residue 209 TYR Chi-restraints excluded: chain A residue 321 LEU Chi-restraints excluded: chain B residue 352 TYR Chi-restraints excluded: chain B residue 388 LYS Chi-restraints excluded: chain E residue 106 LEU Chi-restraints excluded: chain F residue 14 SER Chi-restraints excluded: chain F residue 85 VAL Chi-restraints excluded: chain F residue 87 PHE Chi-restraints excluded: chain G residue 7 ILE Chi-restraints excluded: chain G residue 17 THR Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 118 PHE Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 180 TRP Chi-restraints excluded: chain G residue 187 ASN Chi-restraints excluded: chain G residue 188 ILE Chi-restraints excluded: chain G residue 209 TYR Chi-restraints excluded: chain G residue 245 PHE Chi-restraints excluded: chain I residue 352 TYR Chi-restraints excluded: chain I residue 355 HIS Chi-restraints excluded: chain I residue 368 GLN Chi-restraints excluded: chain J residue 119 MET Chi-restraints excluded: chain K residue 3 VAL Chi-restraints excluded: chain K residue 79 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 213 random chunks: chunk 90 optimal weight: 3.9990 chunk 208 optimal weight: 10.0000 chunk 92 optimal weight: 0.2980 chunk 36 optimal weight: 0.6980 chunk 176 optimal weight: 9.9990 chunk 13 optimal weight: 7.9990 chunk 121 optimal weight: 5.9990 chunk 179 optimal weight: 1.9990 chunk 55 optimal weight: 7.9990 chunk 77 optimal weight: 0.9980 chunk 12 optimal weight: 0.5980 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 183 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 27DHIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 90 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4355 r_free = 0.4355 target = 0.184416 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3897 r_free = 0.3897 target = 0.141828 restraints weight = 24926.788| |-----------------------------------------------------------------------------| r_work (start): 0.3882 rms_B_bonded: 2.67 r_work: 0.3674 rms_B_bonded: 3.03 restraints_weight: 0.5000 r_work: 0.3538 rms_B_bonded: 4.95 restraints_weight: 0.2500 r_work (final): 0.3538 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7198 moved from start: 0.6195 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 17826 Z= 0.255 Angle : 0.682 11.472 24180 Z= 0.345 Chirality : 0.046 0.386 2654 Planarity : 0.005 0.048 3105 Dihedral : 5.287 39.269 2667 Min Nonbonded Distance : 2.468 Molprobity Statistics. All-atom Clashscore : 14.96 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.72 % Favored : 95.24 % Rotamer: Outliers : 3.00 % Allowed : 14.53 % Favored : 82.46 % 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: -0.12 (0.18), residues: 2163 helix: 1.30 (0.27), residues: 336 sheet: 0.56 (0.26), residues: 402 loop : -0.62 (0.16), residues: 1425 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.059 0.002 TRP K 35 HIS 0.007 0.001 HIS G 184 PHE 0.019 0.002 PHE A 115 TYR 0.018 0.002 TYR G 232 ARG 0.007 0.001 ARG E 101 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4326 Ramachandran restraints generated. 2163 Oldfield, 0 Emsley, 2163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4326 Ramachandran restraints generated. 2163 Oldfield, 0 Emsley, 2163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 355 residues out of total 1899 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 298 time to evaluate : 1.985 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 209 TYR cc_start: 0.6931 (OUTLIER) cc_final: 0.5003 (p90) REVERT: C 229 ARG cc_start: 0.7575 (ptt-90) cc_final: 0.6305 (mmm-85) REVERT: C 245 PHE cc_start: 0.7971 (t80) cc_final: 0.7146 (t80) REVERT: C 264 PHE cc_start: 0.7015 (p90) cc_final: 0.6791 (t80) REVERT: D 407 MET cc_start: 0.8065 (ttm) cc_final: 0.7779 (ttm) REVERT: D 439 ASP cc_start: 0.7508 (m-30) cc_final: 0.7174 (m-30) REVERT: D 446 LYS cc_start: 0.8291 (tppt) cc_final: 0.7822 (mttt) REVERT: D 456 LEU cc_start: 0.7405 (mt) cc_final: 0.6706 (tp) REVERT: D 474 CYS cc_start: 0.2372 (m) cc_final: 0.2005 (m) REVERT: H 30 ARG cc_start: 0.6737 (ptm-80) cc_final: 0.5764 (mtp180) REVERT: A 264 PHE cc_start: 0.7138 (p90) cc_final: 0.6894 (t80) REVERT: B 364 TYR cc_start: 0.7101 (m-10) cc_final: 0.6826 (m-10) REVERT: B 388 LYS cc_start: 0.8001 (OUTLIER) cc_final: 0.7561 (mttt) REVERT: B 407 MET cc_start: 0.8096 (tpp) cc_final: 0.7829 (ttm) REVERT: B 435 GLU cc_start: 0.8401 (tp30) cc_final: 0.8002 (tp30) REVERT: B 446 LYS cc_start: 0.8299 (tppt) cc_final: 0.7900 (mttt) REVERT: B 491 LYS cc_start: 0.8934 (tptt) cc_final: 0.8517 (ptmm) REVERT: E 36 TRP cc_start: 0.8478 (m100) cc_final: 0.7954 (m100) REVERT: E 46 GLU cc_start: 0.4969 (pm20) cc_final: 0.4724 (pm20) REVERT: E 106 LEU cc_start: 0.7814 (OUTLIER) cc_final: 0.7465 (mp) REVERT: F 47 LEU cc_start: 0.7892 (pt) cc_final: 0.7666 (pp) REVERT: G 7 ILE cc_start: 0.5143 (OUTLIER) cc_final: 0.4728 (pt) REVERT: G 209 TYR cc_start: 0.6764 (OUTLIER) cc_final: 0.5212 (p90) REVERT: G 229 ARG cc_start: 0.7351 (ptt-90) cc_final: 0.6297 (mtt90) REVERT: G 245 PHE cc_start: 0.8078 (OUTLIER) cc_final: 0.7272 (t80) REVERT: G 276 ASP cc_start: 0.7042 (p0) cc_final: 0.6775 (p0) REVERT: I 435 GLU cc_start: 0.8402 (tp30) cc_final: 0.8117 (tp30) REVERT: J 46 GLU cc_start: 0.6141 (pt0) cc_final: 0.5633 (pt0) REVERT: K 79 GLU cc_start: 0.5711 (OUTLIER) cc_final: 0.5361 (mp0) outliers start: 57 outliers final: 45 residues processed: 333 average time/residue: 0.3024 time to fit residues: 153.3174 Evaluate side-chains 341 residues out of total 1899 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 289 time to evaluate : 1.916 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 6 THR Chi-restraints excluded: chain C residue 110 SER Chi-restraints excluded: chain C residue 146 SER Chi-restraints excluded: chain C residue 180 TRP Chi-restraints excluded: chain C residue 187 ASN Chi-restraints excluded: chain C residue 188 ILE Chi-restraints excluded: chain C residue 209 TYR Chi-restraints excluded: chain C residue 219 LYS Chi-restraints excluded: chain D residue 348 VAL Chi-restraints excluded: chain D residue 352 TYR Chi-restraints excluded: chain D residue 370 SER Chi-restraints excluded: chain D residue 396 VAL Chi-restraints excluded: chain D residue 476 ASN Chi-restraints excluded: chain H residue 74 SER Chi-restraints excluded: chain H residue 77 THR Chi-restraints excluded: chain H residue 109 ASP Chi-restraints excluded: chain L residue 3 VAL Chi-restraints excluded: chain L residue 14 SER Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 12 HIS Chi-restraints excluded: chain A residue 18 ASP Chi-restraints excluded: chain A residue 86 THR Chi-restraints excluded: chain A residue 116 GLU Chi-restraints excluded: chain A residue 118 PHE Chi-restraints excluded: chain A residue 188 ILE Chi-restraints excluded: chain A residue 208 HIS Chi-restraints excluded: chain A residue 209 TYR Chi-restraints excluded: chain B residue 351 TRP Chi-restraints excluded: chain B residue 352 TYR Chi-restraints excluded: chain B residue 388 LYS Chi-restraints excluded: chain E residue 106 LEU Chi-restraints excluded: chain F residue 3 VAL Chi-restraints excluded: chain F residue 14 SER Chi-restraints excluded: chain F residue 85 VAL Chi-restraints excluded: chain G residue 7 ILE Chi-restraints excluded: chain G residue 17 THR Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 118 PHE Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 180 TRP Chi-restraints excluded: chain G residue 187 ASN Chi-restraints excluded: chain G residue 188 ILE Chi-restraints excluded: chain G residue 209 TYR Chi-restraints excluded: chain G residue 245 PHE Chi-restraints excluded: chain G residue 317 MET Chi-restraints excluded: chain I residue 352 TYR Chi-restraints excluded: chain I residue 355 HIS Chi-restraints excluded: chain I residue 368 GLN Chi-restraints excluded: chain J residue 119 MET Chi-restraints excluded: chain K residue 3 VAL Chi-restraints excluded: chain K residue 79 GLU Chi-restraints excluded: chain K residue 106 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 213 random chunks: chunk 24 optimal weight: 1.9990 chunk 159 optimal weight: 0.7980 chunk 43 optimal weight: 6.9990 chunk 154 optimal weight: 0.9980 chunk 77 optimal weight: 0.7980 chunk 136 optimal weight: 7.9990 chunk 75 optimal weight: 0.9990 chunk 205 optimal weight: 8.9990 chunk 1 optimal weight: 0.8980 chunk 21 optimal weight: 0.9990 chunk 198 optimal weight: 4.9990 overall best weight: 0.8982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 12 HIS ** C 183 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4367 r_free = 0.4367 target = 0.186055 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3892 r_free = 0.3892 target = 0.143837 restraints weight = 25009.261| |-----------------------------------------------------------------------------| r_work (start): 0.3879 rms_B_bonded: 2.51 r_work: 0.3672 rms_B_bonded: 3.08 restraints_weight: 0.5000 r_work (final): 0.3672 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7084 moved from start: 0.6347 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 17826 Z= 0.251 Angle : 0.683 10.279 24180 Z= 0.344 Chirality : 0.046 0.375 2654 Planarity : 0.005 0.048 3105 Dihedral : 5.276 39.278 2667 Min Nonbonded Distance : 2.468 Molprobity Statistics. All-atom Clashscore : 15.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.67 % Favored : 95.33 % Rotamer: Outliers : 2.74 % Allowed : 14.69 % Favored : 82.57 % 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: -0.12 (0.18), residues: 2163 helix: 1.26 (0.27), residues: 336 sheet: 0.58 (0.25), residues: 414 loop : -0.63 (0.17), residues: 1413 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.002 TRP K 35 HIS 0.007 0.001 HIS C 184 PHE 0.018 0.002 PHE A 115 TYR 0.018 0.002 TYR G 232 ARG 0.007 0.001 ARG D 436 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4326 Ramachandran restraints generated. 2163 Oldfield, 0 Emsley, 2163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4326 Ramachandran restraints generated. 2163 Oldfield, 0 Emsley, 2163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 343 residues out of total 1899 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 291 time to evaluate : 2.070 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 12 HIS cc_start: 0.6846 (OUTLIER) cc_final: 0.6463 (p90) REVERT: C 209 TYR cc_start: 0.6873 (OUTLIER) cc_final: 0.4993 (p90) REVERT: C 229 ARG cc_start: 0.7373 (ptt-90) cc_final: 0.6258 (mmm-85) REVERT: C 245 PHE cc_start: 0.7809 (t80) cc_final: 0.6988 (t80) REVERT: D 407 MET cc_start: 0.7933 (ttm) cc_final: 0.7639 (ttm) REVERT: D 439 ASP cc_start: 0.7345 (m-30) cc_final: 0.7014 (m-30) REVERT: D 446 LYS cc_start: 0.8253 (tppt) cc_final: 0.7871 (mttt) REVERT: D 456 LEU cc_start: 0.7340 (mt) cc_final: 0.6680 (tp) REVERT: H 30 ARG cc_start: 0.6560 (ptm-80) cc_final: 0.5699 (mtp180) REVERT: A 209 TYR cc_start: 0.6970 (OUTLIER) cc_final: 0.5517 (p90) REVERT: A 276 ASP cc_start: 0.6678 (p0) cc_final: 0.6065 (p0) REVERT: B 341 GLU cc_start: 0.7541 (mt-10) cc_final: 0.7313 (mt-10) REVERT: B 364 TYR cc_start: 0.7013 (m-10) cc_final: 0.6676 (m-10) REVERT: B 388 LYS cc_start: 0.7887 (OUTLIER) cc_final: 0.7514 (mttt) REVERT: B 407 MET cc_start: 0.8002 (tpp) cc_final: 0.7755 (ttm) REVERT: B 435 GLU cc_start: 0.8254 (tp30) cc_final: 0.7833 (tp30) REVERT: B 446 LYS cc_start: 0.8232 (tppt) cc_final: 0.7871 (mttt) REVERT: B 491 LYS cc_start: 0.8998 (tptt) cc_final: 0.8507 (pttm) REVERT: E 36 TRP cc_start: 0.8439 (m100) cc_final: 0.7987 (m100) REVERT: E 46 GLU cc_start: 0.4757 (pm20) cc_final: 0.4542 (pm20) REVERT: E 106 LEU cc_start: 0.7733 (OUTLIER) cc_final: 0.7414 (mp) REVERT: F 47 LEU cc_start: 0.7850 (pt) cc_final: 0.7634 (pp) REVERT: G 7 ILE cc_start: 0.5114 (OUTLIER) cc_final: 0.4732 (pt) REVERT: G 209 TYR cc_start: 0.6723 (OUTLIER) cc_final: 0.5198 (p90) REVERT: G 229 ARG cc_start: 0.7125 (ptt-90) cc_final: 0.6249 (mtt90) REVERT: G 245 PHE cc_start: 0.7961 (OUTLIER) cc_final: 0.7143 (t80) REVERT: G 276 ASP cc_start: 0.6843 (p0) cc_final: 0.6574 (p0) REVERT: I 435 GLU cc_start: 0.8229 (tp30) cc_final: 0.7977 (tp30) REVERT: J 38 ARG cc_start: 0.6610 (ttp-170) cc_final: 0.6255 (ttp80) REVERT: J 75 SER cc_start: 0.6740 (m) cc_final: 0.6094 (p) REVERT: K 79 GLU cc_start: 0.5738 (OUTLIER) cc_final: 0.5406 (mp0) outliers start: 52 outliers final: 40 residues processed: 322 average time/residue: 0.2985 time to fit residues: 145.9036 Evaluate side-chains 330 residues out of total 1899 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 281 time to evaluate : 1.803 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 6 THR Chi-restraints excluded: chain C residue 12 HIS Chi-restraints excluded: chain C residue 17 THR Chi-restraints excluded: chain C residue 110 SER Chi-restraints excluded: chain C residue 180 TRP Chi-restraints excluded: chain C residue 187 ASN Chi-restraints excluded: chain C residue 188 ILE Chi-restraints excluded: chain C residue 209 TYR Chi-restraints excluded: chain C residue 219 LYS Chi-restraints excluded: chain D residue 352 TYR Chi-restraints excluded: chain D residue 370 SER Chi-restraints excluded: chain D residue 396 VAL Chi-restraints excluded: chain D residue 476 ASN Chi-restraints excluded: chain H residue 74 SER Chi-restraints excluded: chain H residue 77 THR Chi-restraints excluded: chain H residue 109 ASP Chi-restraints excluded: chain L residue 3 VAL Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 12 HIS Chi-restraints excluded: chain A residue 18 ASP Chi-restraints excluded: chain A residue 86 THR Chi-restraints excluded: chain A residue 116 GLU Chi-restraints excluded: chain A residue 118 PHE Chi-restraints excluded: chain A residue 188 ILE Chi-restraints excluded: chain A residue 208 HIS Chi-restraints excluded: chain A residue 209 TYR Chi-restraints excluded: chain B residue 351 TRP Chi-restraints excluded: chain B residue 352 TYR Chi-restraints excluded: chain B residue 388 LYS Chi-restraints excluded: chain E residue 106 LEU Chi-restraints excluded: chain F residue 3 VAL Chi-restraints excluded: chain F residue 14 SER Chi-restraints excluded: chain F residue 85 VAL Chi-restraints excluded: chain G residue 7 ILE Chi-restraints excluded: chain G residue 17 THR Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 118 PHE Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 180 TRP Chi-restraints excluded: chain G residue 187 ASN Chi-restraints excluded: chain G residue 188 ILE Chi-restraints excluded: chain G residue 209 TYR Chi-restraints excluded: chain G residue 245 PHE Chi-restraints excluded: chain G residue 317 MET Chi-restraints excluded: chain I residue 352 TYR Chi-restraints excluded: chain I residue 355 HIS Chi-restraints excluded: chain J residue 119 MET Chi-restraints excluded: chain K residue 3 VAL Chi-restraints excluded: chain K residue 79 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 213 random chunks: chunk 209 optimal weight: 6.9990 chunk 168 optimal weight: 1.9990 chunk 121 optimal weight: 4.9990 chunk 24 optimal weight: 1.9990 chunk 156 optimal weight: 0.9990 chunk 113 optimal weight: 2.9990 chunk 188 optimal weight: 7.9990 chunk 208 optimal weight: 8.9990 chunk 135 optimal weight: 0.0060 chunk 131 optimal weight: 7.9990 chunk 174 optimal weight: 0.7980 overall best weight: 1.1602 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 12 HIS ** C 183 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 357 GLN ** F 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 27DHIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4354 r_free = 0.4354 target = 0.184775 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3825 r_free = 0.3825 target = 0.137799 restraints weight = 25056.480| |-----------------------------------------------------------------------------| r_work (start): 0.3798 rms_B_bonded: 2.64 r_work: 0.3653 rms_B_bonded: 2.97 restraints_weight: 0.5000 r_work: 0.3517 rms_B_bonded: 4.85 restraints_weight: 0.2500 r_work (final): 0.3517 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7248 moved from start: 0.6435 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 17826 Z= 0.291 Angle : 0.699 10.018 24180 Z= 0.355 Chirality : 0.046 0.366 2654 Planarity : 0.005 0.049 3105 Dihedral : 5.362 39.132 2667 Min Nonbonded Distance : 2.466 Molprobity Statistics. All-atom Clashscore : 16.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.09 % Favored : 94.91 % Rotamer: Outliers : 2.79 % Allowed : 14.96 % Favored : 82.25 % 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: -0.18 (0.18), residues: 2163 helix: 1.19 (0.27), residues: 336 sheet: 0.51 (0.25), residues: 432 loop : -0.66 (0.17), residues: 1395 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.002 TRP K 35 HIS 0.009 0.001 HIS C 184 PHE 0.020 0.002 PHE A 115 TYR 0.019 0.002 TYR G 232 ARG 0.006 0.001 ARG J 30 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 11998.72 seconds wall clock time: 213 minutes 8.64 seconds (12788.64 seconds total)