Starting phenix.real_space_refine on Thu Mar 13 12:43:02 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8v1y_42892/03_2025/8v1y_42892.cif Found real_map, /net/cci-nas-00/data/ceres_data/8v1y_42892/03_2025/8v1y_42892.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8v1y_42892/03_2025/8v1y_42892.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8v1y_42892/03_2025/8v1y_42892.map" model { file = "/net/cci-nas-00/data/ceres_data/8v1y_42892/03_2025/8v1y_42892.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8v1y_42892/03_2025/8v1y_42892.cif" } resolution = 2.7 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= 0.002 sd= 0.031 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 2 5.49 5 S 50 5.16 5 C 5634 2.51 5 N 1545 2.21 5 O 1687 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 1 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5624/modules/chem_data/mon_lib" Total number of atoms: 8918 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 3567 Number of conformers: 1 Conformer: "" Number of residues, atoms: 457, 3567 Classifications: {'peptide': 457} Link IDs: {'PTRANS': 25, 'TRANS': 431} Chain breaks: 3 Chain: "B" Number of atoms: 3563 Number of conformers: 1 Conformer: "" Number of residues, atoms: 457, 3563 Classifications: {'peptide': 457} Link IDs: {'PTRANS': 25, 'TRANS': 431} Chain breaks: 2 Chain: "C" Number of atoms: 868 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 868 Classifications: {'peptide': 111} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 104} Chain breaks: 2 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "D" Number of atoms: 876 Number of conformers: 1 Conformer: "" Number of residues, atoms: 112, 876 Classifications: {'peptide': 112} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 105} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "A" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 22 Classifications: {'RNA': 1} Modifications used: {'rna2p': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Chain: "B" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 22 Classifications: {'RNA': 1} Modifications used: {'rna3p': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Time building chain proxies: 6.16, per 1000 atoms: 0.69 Number of scatterers: 8918 At special positions: 0 Unit cell: (81.34, 141.93, 106.24, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 50 16.00 P 2 15.00 O 1687 8.00 N 1545 7.00 C 5634 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 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=2, symmetry=0 Number of additional bonds: simple=2, symmetry=0 Coordination: Other bonds: Time building additional restraints: 2.09 Conformation dependent library (CDL) restraints added in 1.7 seconds 2226 Ramachandran restraints generated. 1113 Oldfield, 0 Emsley, 1113 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2108 Finding SS restraints... Secondary structure from input PDB file: 44 helices and 13 sheets defined 40.9% alpha, 22.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.15 Creating SS restraints... Processing helix chain 'A' and resid 2 through 13 removed outlier: 3.565A pdb=" N ASN A 11 " --> pdb=" O LEU A 7 " (cutoff:3.500A) Processing helix chain 'A' and resid 37 through 39 No H-bonds generated for 'chain 'A' and resid 37 through 39' Processing helix chain 'A' and resid 40 through 47 removed outlier: 3.798A pdb=" N PHE A 44 " --> pdb=" O ASN A 40 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLU A 45 " --> pdb=" O ALA A 41 " (cutoff:3.500A) Processing helix chain 'A' and resid 72 through 75 removed outlier: 3.560A pdb=" N ALA A 75 " --> pdb=" O ALA A 72 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 72 through 75' Processing helix chain 'A' and resid 104 through 120 removed outlier: 3.681A pdb=" N GLY A 120 " --> pdb=" O LEU A 116 " (cutoff:3.500A) Processing helix chain 'A' and resid 157 through 162 removed outlier: 3.572A pdb=" N SER A 161 " --> pdb=" O ALA A 158 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N SER A 162 " --> pdb=" O TRP A 159 " (cutoff:3.500A) Processing helix chain 'A' and resid 189 through 203 Processing helix chain 'A' and resid 229 through 250 Processing helix chain 'A' and resid 287 through 291 Processing helix chain 'A' and resid 292 through 305 Processing helix chain 'A' and resid 305 through 314 removed outlier: 3.916A pdb=" N ALA A 311 " --> pdb=" O LYS A 307 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU A 312 " --> pdb=" O ALA A 308 " (cutoff:3.500A) Processing helix chain 'A' and resid 317 through 323 Processing helix chain 'A' and resid 351 through 355 Processing helix chain 'A' and resid 367 through 386 Processing helix chain 'A' and resid 414 through 425 Processing helix chain 'A' and resid 426 through 431 Processing helix chain 'A' and resid 432 through 434 No H-bonds generated for 'chain 'A' and resid 432 through 434' Processing helix chain 'A' and resid 436 through 457 removed outlier: 3.600A pdb=" N GLU A 450 " --> pdb=" O LEU A 446 " (cutoff:3.500A) Processing helix chain 'A' and resid 459 through 466 Processing helix chain 'B' and resid 2 through 13 Processing helix chain 'B' and resid 37 through 39 No H-bonds generated for 'chain 'B' and resid 37 through 39' Processing helix chain 'B' and resid 40 through 47 removed outlier: 3.729A pdb=" N PHE B 44 " --> pdb=" O ASN B 40 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLU B 45 " --> pdb=" O ALA B 41 " (cutoff:3.500A) Processing helix chain 'B' and resid 72 through 75 Processing helix chain 'B' and resid 104 through 120 removed outlier: 3.658A pdb=" N GLY B 120 " --> pdb=" O LEU B 116 " (cutoff:3.500A) Processing helix chain 'B' and resid 157 through 162 removed outlier: 3.710A pdb=" N SER B 161 " --> pdb=" O ALA B 158 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N SER B 162 " --> pdb=" O TRP B 159 " (cutoff:3.500A) Processing helix chain 'B' and resid 189 through 203 Processing helix chain 'B' and resid 229 through 250 Processing helix chain 'B' and resid 287 through 291 Processing helix chain 'B' and resid 292 through 314 removed outlier: 5.218A pdb=" N LYS B 307 " --> pdb=" O ILE B 303 " (cutoff:3.500A) removed outlier: 6.030A pdb=" N ALA B 308 " --> pdb=" O LYS B 304 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ALA B 311 " --> pdb=" O LYS B 307 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N LEU B 312 " --> pdb=" O ALA B 308 " (cutoff:3.500A) Processing helix chain 'B' and resid 317 through 321 Processing helix chain 'B' and resid 351 through 355 Processing helix chain 'B' and resid 367 through 386 Processing helix chain 'B' and resid 414 through 425 Processing helix chain 'B' and resid 430 through 434 removed outlier: 3.602A pdb=" N VAL B 434 " --> pdb=" O ALA B 431 " (cutoff:3.500A) Processing helix chain 'B' and resid 436 through 457 removed outlier: 3.541A pdb=" N THR B 457 " --> pdb=" O ARG B 453 " (cutoff:3.500A) Processing helix chain 'B' and resid 459 through 466 removed outlier: 3.679A pdb=" N PHE B 463 " --> pdb=" O HIS B 459 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLU B 464 " --> pdb=" O PRO B 460 " (cutoff:3.500A) Processing helix chain 'C' and resid 5 through 12 Processing helix chain 'C' and resid 50 through 54 Processing helix chain 'C' and resid 55 through 58 Processing helix chain 'C' and resid 59 through 77 removed outlier: 4.302A pdb=" N GLY C 63 " --> pdb=" O GLU C 59 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ARG C 64 " --> pdb=" O GLN C 60 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE C 66 " --> pdb=" O LEU C 62 " (cutoff:3.500A) Processing helix chain 'C' and resid 90 through 94 Processing helix chain 'D' and resid 5 through 12 Processing helix chain 'D' and resid 50 through 54 Processing helix chain 'D' and resid 58 through 77 removed outlier: 3.507A pdb=" N LEU D 62 " --> pdb=" O HIS D 58 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLY D 63 " --> pdb=" O GLU D 59 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ILE D 66 " --> pdb=" O LEU D 62 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 29 through 35 removed outlier: 6.942A pdb=" N PHE A 17 " --> pdb=" O LEU A 86 " (cutoff:3.500A) removed outlier: 7.869A pdb=" N ILE A 88 " --> pdb=" O PHE A 17 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N ASP A 19 " --> pdb=" O ILE A 88 " (cutoff:3.500A) removed outlier: 6.881A pdb=" N CYS A 90 " --> pdb=" O ASP A 19 " (cutoff:3.500A) removed outlier: 6.100A pdb=" N ARG A 21 " --> pdb=" O CYS A 90 " (cutoff:3.500A) removed outlier: 7.507A pdb=" N ILE A 92 " --> pdb=" O ARG A 21 " (cutoff:3.500A) removed outlier: 9.840A pdb=" N THR A 23 " --> pdb=" O ILE A 92 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 29 through 35 removed outlier: 6.942A pdb=" N PHE A 17 " --> pdb=" O LEU A 86 " (cutoff:3.500A) removed outlier: 7.869A pdb=" N ILE A 88 " --> pdb=" O PHE A 17 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N ASP A 19 " --> pdb=" O ILE A 88 " (cutoff:3.500A) removed outlier: 6.881A pdb=" N CYS A 90 " --> pdb=" O ASP A 19 " (cutoff:3.500A) removed outlier: 6.100A pdb=" N ARG A 21 " --> pdb=" O CYS A 90 " (cutoff:3.500A) removed outlier: 7.507A pdb=" N ILE A 92 " --> pdb=" O ARG A 21 " (cutoff:3.500A) removed outlier: 9.840A pdb=" N THR A 23 " --> pdb=" O ILE A 92 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 227 through 228 Processing sheet with id=AA4, first strand: chain 'A' and resid 227 through 228 removed outlier: 7.740A pdb=" N MET A 332 " --> pdb=" O SER A 343 " (cutoff:3.500A) removed outlier: 8.100A pdb=" N ARG A 345 " --> pdb=" O MET A 332 " (cutoff:3.500A) removed outlier: 10.350A pdb=" N ALA A 334 " --> pdb=" O ARG A 345 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 207 through 212 removed outlier: 3.901A pdb=" N ALA A 209 " --> pdb=" O ALA A 223 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 138 through 144 Processing sheet with id=AA7, first strand: chain 'B' and resid 29 through 35 removed outlier: 6.941A pdb=" N PHE B 17 " --> pdb=" O LEU B 86 " (cutoff:3.500A) removed outlier: 7.864A pdb=" N ILE B 88 " --> pdb=" O PHE B 17 " (cutoff:3.500A) removed outlier: 6.154A pdb=" N ASP B 19 " --> pdb=" O ILE B 88 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N CYS B 90 " --> pdb=" O ASP B 19 " (cutoff:3.500A) removed outlier: 6.163A pdb=" N ARG B 21 " --> pdb=" O CYS B 90 " (cutoff:3.500A) removed outlier: 7.498A pdb=" N ILE B 92 " --> pdb=" O ARG B 21 " (cutoff:3.500A) removed outlier: 9.907A pdb=" N THR B 23 " --> pdb=" O ILE B 92 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 29 through 35 removed outlier: 6.941A pdb=" N PHE B 17 " --> pdb=" O LEU B 86 " (cutoff:3.500A) removed outlier: 7.864A pdb=" N ILE B 88 " --> pdb=" O PHE B 17 " (cutoff:3.500A) removed outlier: 6.154A pdb=" N ASP B 19 " --> pdb=" O ILE B 88 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N CYS B 90 " --> pdb=" O ASP B 19 " (cutoff:3.500A) removed outlier: 6.163A pdb=" N ARG B 21 " --> pdb=" O CYS B 90 " (cutoff:3.500A) removed outlier: 7.498A pdb=" N ILE B 92 " --> pdb=" O ARG B 21 " (cutoff:3.500A) removed outlier: 9.907A pdb=" N THR B 23 " --> pdb=" O ILE B 92 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 227 through 228 Processing sheet with id=AB1, first strand: chain 'B' and resid 227 through 228 removed outlier: 7.572A pdb=" N MET B 332 " --> pdb=" O SER B 343 " (cutoff:3.500A) removed outlier: 8.198A pdb=" N ARG B 345 " --> pdb=" O MET B 332 " (cutoff:3.500A) removed outlier: 10.411A pdb=" N ALA B 334 " --> pdb=" O ARG B 345 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 207 through 212 removed outlier: 3.809A pdb=" N ALA B 209 " --> pdb=" O ALA B 223 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 138 through 144 Processing sheet with id=AB4, first strand: chain 'C' and resid 19 through 22 removed outlier: 6.371A pdb=" N ALA C 28 " --> pdb=" O VAL C 20 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N GLN C 22 " --> pdb=" O VAL C 26 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N VAL C 26 " --> pdb=" O GLN C 22 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N TYR D 83 " --> pdb=" O THR C 89 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N THR D 38 " --> pdb=" O GLY D 106 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N ALA D 28 " --> pdb=" O VAL D 20 " (cutoff:3.500A) 430 hydrogen bonds defined for protein. 1140 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 4.06 Time building geometry restraints manager: 2.46 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 2996 1.34 - 1.46: 1585 1.46 - 1.57: 4439 1.57 - 1.69: 2 1.69 - 1.81: 92 Bond restraints: 9114 Sorted by residual: bond pdb=" C4 AMP A 501 " pdb=" C5 AMP A 501 " ideal model delta sigma weight residual 1.490 1.376 0.114 2.00e-02 2.50e+03 3.27e+01 bond pdb=" C4 AMP B 501 " pdb=" C5 AMP B 501 " ideal model delta sigma weight residual 1.490 1.376 0.114 2.00e-02 2.50e+03 3.24e+01 bond pdb=" C5 AMP A 501 " pdb=" C6 AMP A 501 " ideal model delta sigma weight residual 1.490 1.404 0.086 2.00e-02 2.50e+03 1.85e+01 bond pdb=" C5 AMP B 501 " pdb=" C6 AMP B 501 " ideal model delta sigma weight residual 1.490 1.404 0.086 2.00e-02 2.50e+03 1.84e+01 bond pdb=" C8 AMP B 501 " pdb=" N7 AMP B 501 " ideal model delta sigma weight residual 1.350 1.307 0.043 2.00e-02 2.50e+03 4.68e+00 ... (remaining 9109 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.87: 12187 1.87 - 3.74: 125 3.74 - 5.61: 19 5.61 - 7.48: 4 7.48 - 9.34: 4 Bond angle restraints: 12339 Sorted by residual: angle pdb=" N VAL D 97 " pdb=" CA VAL D 97 " pdb=" C VAL D 97 " ideal model delta sigma weight residual 112.96 109.12 3.84 1.00e+00 1.00e+00 1.47e+01 angle pdb=" N1 AMP B 501 " pdb=" C2 AMP B 501 " pdb=" N3 AMP B 501 " ideal model delta sigma weight residual 120.00 129.34 -9.34 3.00e+00 1.11e-01 9.70e+00 angle pdb=" N1 AMP A 501 " pdb=" C2 AMP A 501 " pdb=" N3 AMP A 501 " ideal model delta sigma weight residual 120.00 129.25 -9.25 3.00e+00 1.11e-01 9.50e+00 angle pdb=" C2 AMP A 501 " pdb=" N3 AMP A 501 " pdb=" C4 AMP A 501 " ideal model delta sigma weight residual 120.00 110.80 9.20 3.00e+00 1.11e-01 9.40e+00 angle pdb=" C2 AMP B 501 " pdb=" N3 AMP B 501 " pdb=" C4 AMP B 501 " ideal model delta sigma weight residual 120.00 110.81 9.19 3.00e+00 1.11e-01 9.38e+00 ... (remaining 12334 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.40: 5011 17.40 - 34.81: 391 34.81 - 52.21: 53 52.21 - 69.61: 18 69.61 - 87.02: 6 Dihedral angle restraints: 5479 sinusoidal: 2206 harmonic: 3273 Sorted by residual: dihedral pdb=" C1' AMP A 501 " pdb=" C4' AMP A 501 " pdb=" O4' AMP A 501 " pdb=" C5' AMP A 501 " ideal model delta sinusoidal sigma weight residual -123.00 -159.56 36.56 1 8.00e+00 1.56e-02 2.95e+01 dihedral pdb=" CA THR B 228 " pdb=" C THR B 228 " pdb=" N MET B 229 " pdb=" CA MET B 229 " ideal model delta harmonic sigma weight residual -180.00 -162.71 -17.29 0 5.00e+00 4.00e-02 1.20e+01 dihedral pdb=" CA TYR A 320 " pdb=" C TYR A 320 " pdb=" N LYS A 321 " pdb=" CA LYS A 321 " ideal model delta harmonic sigma weight residual 180.00 163.13 16.87 0 5.00e+00 4.00e-02 1.14e+01 ... (remaining 5476 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.031: 853 0.031 - 0.062: 326 0.062 - 0.093: 97 0.093 - 0.123: 69 0.123 - 0.154: 11 Chirality restraints: 1356 Sorted by residual: chirality pdb=" C2' AMP B 501 " pdb=" C1' AMP B 501 " pdb=" C3' AMP B 501 " pdb=" O2' AMP B 501 " both_signs ideal model delta sigma weight residual False -2.75 -2.60 -0.15 2.00e-01 2.50e+01 5.94e-01 chirality pdb=" CA PHE B 361 " pdb=" N PHE B 361 " pdb=" C PHE B 361 " pdb=" CB PHE B 361 " both_signs ideal model delta sigma weight residual False 2.51 2.36 0.15 2.00e-01 2.50e+01 5.82e-01 chirality pdb=" CA VAL A 324 " pdb=" N VAL A 324 " pdb=" C VAL A 324 " pdb=" CB VAL A 324 " both_signs ideal model delta sigma weight residual False 2.44 2.59 -0.15 2.00e-01 2.50e+01 5.60e-01 ... (remaining 1353 not shown) Planarity restraints: 1617 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASN B 314 " -0.034 5.00e-02 4.00e+02 5.20e-02 4.32e+00 pdb=" N PRO B 315 " 0.090 5.00e-02 4.00e+02 pdb=" CA PRO B 315 " -0.027 5.00e-02 4.00e+02 pdb=" CD PRO B 315 " -0.029 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY B 128 " 0.028 5.00e-02 4.00e+02 4.23e-02 2.87e+00 pdb=" N PRO B 129 " -0.073 5.00e-02 4.00e+02 pdb=" CA PRO B 129 " 0.022 5.00e-02 4.00e+02 pdb=" CD PRO B 129 " 0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PRO A 184 " 0.027 5.00e-02 4.00e+02 4.04e-02 2.61e+00 pdb=" N PRO A 185 " -0.070 5.00e-02 4.00e+02 pdb=" CA PRO A 185 " 0.020 5.00e-02 4.00e+02 pdb=" CD PRO A 185 " 0.023 5.00e-02 4.00e+02 ... (remaining 1614 not shown) Histogram of nonbonded interaction distances: 2.27 - 2.79: 2071 2.79 - 3.32: 8365 3.32 - 3.85: 14654 3.85 - 4.37: 17539 4.37 - 4.90: 29674 Nonbonded interactions: 72303 Sorted by model distance: nonbonded pdb=" OG SER B 319 " pdb=" OD2 ASP B 363 " model vdw 2.268 3.040 nonbonded pdb=" NH2 ARG D 84 " pdb=" O GLY D 111 " model vdw 2.277 3.120 nonbonded pdb=" OG1 THR B 316 " pdb=" OG SER B 319 " model vdw 2.282 3.040 nonbonded pdb=" O ASN C 88 " pdb=" NE2 GLN C 95 " model vdw 2.294 3.120 nonbonded pdb=" OE2 GLU B 416 " pdb=" NH1 ARG B 448 " model vdw 2.301 3.120 ... (remaining 72298 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 1 through 398 or resid 406 through 469 or resid 501)) selection = (chain 'B' and (resid 1 through 59 or resid 62 through 469 or resid 501)) } ncs_group { reference = chain 'C' selection = (chain 'D' and (resid 3 through 30 or resid 32 through 116)) } 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: 1.480 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.340 Check model and map are aligned: 0.060 Set scattering table: 0.080 Process input model: 25.410 Find NCS groups from input model: 0.320 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:18.410 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 46.140 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8252 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.114 9114 Z= 0.215 Angle : 0.515 9.344 12339 Z= 0.259 Chirality : 0.042 0.154 1356 Planarity : 0.004 0.052 1617 Dihedral : 12.809 87.017 3371 Min Nonbonded Distance : 2.268 Molprobity Statistics. All-atom Clashscore : 5.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.80 % Favored : 98.20 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.13 (0.25), residues: 1113 helix: 1.45 (0.27), residues: 376 sheet: 1.13 (0.34), residues: 224 loop : 0.14 (0.28), residues: 513 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.001 0.000 TRP B 58 HIS 0.003 0.000 HIS B 210 PHE 0.016 0.001 PHE B 361 TYR 0.011 0.001 TYR B 239 ARG 0.002 0.000 ARG A 103 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2226 Ramachandran restraints generated. 1113 Oldfield, 0 Emsley, 1113 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2226 Ramachandran restraints generated. 1113 Oldfield, 0 Emsley, 1113 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 314 residues out of total 948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 314 time to evaluate : 1.006 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 2 SER cc_start: 0.8110 (t) cc_final: 0.7806 (p) REVERT: A 4 GLU cc_start: 0.8556 (mt-10) cc_final: 0.8165 (mp0) REVERT: A 12 GLU cc_start: 0.8530 (tt0) cc_final: 0.8315 (tt0) REVERT: A 42 GLU cc_start: 0.8762 (pp20) cc_final: 0.8495 (pp20) REVERT: A 154 ASP cc_start: 0.8341 (p0) cc_final: 0.8008 (p0) REVERT: A 155 ILE cc_start: 0.8595 (mt) cc_final: 0.8381 (tp) REVERT: A 338 ARG cc_start: 0.9025 (mtt180) cc_final: 0.8752 (mtt180) REVERT: A 437 ASP cc_start: 0.8675 (t70) cc_final: 0.8357 (m-30) REVERT: A 441 ASP cc_start: 0.8915 (m-30) cc_final: 0.8647 (m-30) REVERT: B 32 VAL cc_start: 0.8733 (t) cc_final: 0.8528 (p) REVERT: B 42 GLU cc_start: 0.8917 (mt-10) cc_final: 0.8653 (mt-10) REVERT: B 137 ASP cc_start: 0.8780 (m-30) cc_final: 0.8483 (m-30) REVERT: B 155 ILE cc_start: 0.8506 (mt) cc_final: 0.8285 (tp) REVERT: B 277 LYS cc_start: 0.8808 (tttt) cc_final: 0.8543 (tttp) REVERT: B 345 ARG cc_start: 0.8820 (mmm160) cc_final: 0.8477 (mmm-85) REVERT: B 353 LYS cc_start: 0.9120 (mttt) cc_final: 0.8907 (mttt) REVERT: B 416 GLU cc_start: 0.8783 (tp30) cc_final: 0.8562 (tt0) REVERT: B 425 ASP cc_start: 0.8611 (t0) cc_final: 0.8069 (t0) REVERT: B 450 GLU cc_start: 0.8020 (mm-30) cc_final: 0.7810 (mt-10) REVERT: C 90 ASN cc_start: 0.8460 (m110) cc_final: 0.8259 (m110) REVERT: D 76 GLU cc_start: 0.9067 (tp30) cc_final: 0.8840 (tp30) outliers start: 0 outliers final: 1 residues processed: 314 average time/residue: 1.4044 time to fit residues: 466.2517 Evaluate side-chains 242 residues out of total 948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 241 time to evaluate : 1.089 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 357 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 94 optimal weight: 1.9990 chunk 84 optimal weight: 1.9990 chunk 47 optimal weight: 0.3980 chunk 28 optimal weight: 1.9990 chunk 57 optimal weight: 0.9980 chunk 45 optimal weight: 6.9990 chunk 87 optimal weight: 3.9990 chunk 33 optimal weight: 3.9990 chunk 53 optimal weight: 2.9990 chunk 65 optimal weight: 2.9990 chunk 101 optimal weight: 0.9990 overall best weight: 1.2786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 31 HIS A 212 HIS ** A 227 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 385 ASN B 160 ASN ** B 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 35 GLN ** D 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3843 r_free = 0.3843 target = 0.139891 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3681 r_free = 0.3681 target = 0.128135 restraints weight = 14140.928| |-----------------------------------------------------------------------------| r_work (start): 0.3668 rms_B_bonded: 2.00 r_work: 0.3562 rms_B_bonded: 2.37 restraints_weight: 0.5000 r_work: 0.3431 rms_B_bonded: 4.19 restraints_weight: 0.2500 r_work (final): 0.3431 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7870 moved from start: 0.1812 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.054 9114 Z= 0.330 Angle : 0.594 7.562 12339 Z= 0.311 Chirality : 0.047 0.191 1356 Planarity : 0.006 0.055 1617 Dihedral : 4.970 47.099 1243 Min Nonbonded Distance : 2.481 Molprobity Statistics. All-atom Clashscore : 7.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.16 % Favored : 97.84 % Rotamer: Outliers : 1.59 % Allowed : 13.64 % Favored : 84.78 % 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: 0.84 (0.25), residues: 1113 helix: 1.35 (0.27), residues: 377 sheet: 1.19 (0.36), residues: 204 loop : -0.21 (0.26), residues: 532 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 159 HIS 0.005 0.001 HIS D 92 PHE 0.021 0.002 PHE A 361 TYR 0.016 0.002 TYR B 239 ARG 0.008 0.001 ARG C 108 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2226 Ramachandran restraints generated. 1113 Oldfield, 0 Emsley, 1113 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2226 Ramachandran restraints generated. 1113 Oldfield, 0 Emsley, 1113 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 274 residues out of total 948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 259 time to evaluate : 0.924 Fit side-chains REVERT: A 2 SER cc_start: 0.7847 (t) cc_final: 0.7593 (p) REVERT: A 4 GLU cc_start: 0.7915 (mt-10) cc_final: 0.7650 (mp0) REVERT: A 12 GLU cc_start: 0.7633 (tt0) cc_final: 0.7389 (tt0) REVERT: A 33 THR cc_start: 0.8070 (t) cc_final: 0.7814 (m) REVERT: A 42 GLU cc_start: 0.7921 (pp20) cc_final: 0.7374 (pp20) REVERT: A 155 ILE cc_start: 0.8499 (mt) cc_final: 0.8273 (tp) REVERT: A 269 MET cc_start: 0.8723 (ttp) cc_final: 0.8408 (ttp) REVERT: A 276 SER cc_start: 0.8568 (m) cc_final: 0.8177 (t) REVERT: A 357 ILE cc_start: 0.8578 (mp) cc_final: 0.8361 (pt) REVERT: B 10 LEU cc_start: 0.8449 (mt) cc_final: 0.8244 (mp) REVERT: B 32 VAL cc_start: 0.8449 (t) cc_final: 0.8245 (p) REVERT: B 42 GLU cc_start: 0.8294 (mt-10) cc_final: 0.7937 (mt-10) REVERT: B 177 LYS cc_start: 0.8434 (mtpt) cc_final: 0.7876 (mtmm) REVERT: B 277 LYS cc_start: 0.8709 (tttt) cc_final: 0.8437 (tttp) REVERT: B 332 MET cc_start: 0.8050 (mmm) cc_final: 0.7823 (ttp) REVERT: B 345 ARG cc_start: 0.8236 (mmm160) cc_final: 0.7928 (mmm-85) REVERT: B 398 TYR cc_start: 0.8796 (m-80) cc_final: 0.7621 (m-80) REVERT: B 425 ASP cc_start: 0.8019 (t0) cc_final: 0.7652 (t0) REVERT: C 90 ASN cc_start: 0.8330 (m110) cc_final: 0.8116 (m110) REVERT: D 35 GLN cc_start: 0.7697 (tm-30) cc_final: 0.7476 (tp-100) REVERT: D 65 MET cc_start: 0.7079 (mtt) cc_final: 0.6855 (mtt) REVERT: D 102 MET cc_start: 0.8131 (ttp) cc_final: 0.7775 (mtp) outliers start: 15 outliers final: 10 residues processed: 261 average time/residue: 1.2530 time to fit residues: 346.8872 Evaluate side-chains 261 residues out of total 948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 251 time to evaluate : 0.924 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 265 ASN Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain A residue 446 LEU Chi-restraints excluded: chain B residue 33 THR Chi-restraints excluded: chain B residue 49 MET Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain C residue 25 LEU Chi-restraints excluded: chain C residue 38 THR Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain D residue 58 HIS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 2 optimal weight: 0.5980 chunk 53 optimal weight: 1.9990 chunk 87 optimal weight: 3.9990 chunk 71 optimal weight: 2.9990 chunk 65 optimal weight: 0.9990 chunk 102 optimal weight: 4.9990 chunk 46 optimal weight: 2.9990 chunk 78 optimal weight: 1.9990 chunk 95 optimal weight: 0.0670 chunk 3 optimal weight: 0.2980 chunk 44 optimal weight: 0.9990 overall best weight: 0.5922 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 116 HIS ** D 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 60 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3861 r_free = 0.3861 target = 0.141172 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3697 r_free = 0.3697 target = 0.129359 restraints weight = 14324.484| |-----------------------------------------------------------------------------| r_work (start): 0.3687 rms_B_bonded: 2.02 r_work: 0.3579 rms_B_bonded: 2.40 restraints_weight: 0.5000 r_work: 0.3445 rms_B_bonded: 4.25 restraints_weight: 0.2500 r_work (final): 0.3445 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7852 moved from start: 0.2118 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 9114 Z= 0.200 Angle : 0.551 8.290 12339 Z= 0.283 Chirality : 0.044 0.194 1356 Planarity : 0.005 0.060 1617 Dihedral : 4.962 54.231 1243 Min Nonbonded Distance : 2.479 Molprobity Statistics. All-atom Clashscore : 6.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.89 % Favored : 98.11 % Rotamer: Outliers : 1.90 % Allowed : 18.50 % Favored : 79.60 % 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: 0.87 (0.25), residues: 1113 helix: 1.48 (0.27), residues: 375 sheet: 1.14 (0.37), residues: 206 loop : -0.26 (0.26), residues: 532 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP A 159 HIS 0.006 0.001 HIS C 116 PHE 0.028 0.001 PHE A 361 TYR 0.014 0.001 TYR B 239 ARG 0.005 0.000 ARG C 108 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2226 Ramachandran restraints generated. 1113 Oldfield, 0 Emsley, 1113 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2226 Ramachandran restraints generated. 1113 Oldfield, 0 Emsley, 1113 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 279 residues out of total 948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 261 time to evaluate : 0.953 Fit side-chains REVERT: A 2 SER cc_start: 0.7823 (t) cc_final: 0.7517 (p) REVERT: A 4 GLU cc_start: 0.7908 (mt-10) cc_final: 0.7621 (mp0) REVERT: A 12 GLU cc_start: 0.7649 (tt0) cc_final: 0.7384 (tt0) REVERT: A 33 THR cc_start: 0.8009 (t) cc_final: 0.7736 (m) REVERT: A 42 GLU cc_start: 0.7876 (pp20) cc_final: 0.7353 (pp20) REVERT: A 55 ILE cc_start: 0.8690 (mm) cc_final: 0.8361 (mt) REVERT: A 155 ILE cc_start: 0.8553 (mt) cc_final: 0.8325 (tp) REVERT: A 269 MET cc_start: 0.8718 (ttp) cc_final: 0.8421 (ttp) REVERT: A 276 SER cc_start: 0.8548 (m) cc_final: 0.8157 (t) REVERT: A 338 ARG cc_start: 0.8105 (mtt180) cc_final: 0.7832 (mtt90) REVERT: A 441 ASP cc_start: 0.8158 (m-30) cc_final: 0.7777 (m-30) REVERT: B 10 LEU cc_start: 0.8448 (mt) cc_final: 0.8234 (mp) REVERT: B 42 GLU cc_start: 0.8316 (mt-10) cc_final: 0.7958 (mt-10) REVERT: B 110 LYS cc_start: 0.8559 (mttp) cc_final: 0.8347 (mttt) REVERT: B 177 LYS cc_start: 0.8372 (mtpt) cc_final: 0.7838 (mtmm) REVERT: B 257 MET cc_start: 0.8496 (ttm) cc_final: 0.8218 (mtp) REVERT: B 277 LYS cc_start: 0.8668 (tttt) cc_final: 0.8424 (tttp) REVERT: B 338 ARG cc_start: 0.8084 (mtt180) cc_final: 0.7854 (mtp-110) REVERT: B 345 ARG cc_start: 0.8207 (mmm160) cc_final: 0.7933 (mmm-85) REVERT: B 398 TYR cc_start: 0.8741 (m-80) cc_final: 0.7538 (m-80) REVERT: B 425 ASP cc_start: 0.8080 (t0) cc_final: 0.7761 (t0) REVERT: B 438 GLU cc_start: 0.8033 (mp0) cc_final: 0.7603 (mp0) REVERT: B 461 VAL cc_start: 0.8776 (t) cc_final: 0.8576 (m) REVERT: D 76 GLU cc_start: 0.8184 (tp30) cc_final: 0.7975 (tp30) outliers start: 18 outliers final: 10 residues processed: 266 average time/residue: 1.3206 time to fit residues: 371.9346 Evaluate side-chains 263 residues out of total 948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 253 time to evaluate : 0.897 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 265 ASN Chi-restraints excluded: chain B residue 138 ASP Chi-restraints excluded: chain B residue 280 VAL Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain C residue 19 ILE Chi-restraints excluded: chain C residue 25 LEU Chi-restraints excluded: chain C residue 38 THR Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain D residue 33 SER Chi-restraints excluded: chain D residue 100 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 48 optimal weight: 2.9990 chunk 14 optimal weight: 0.0980 chunk 80 optimal weight: 0.7980 chunk 89 optimal weight: 3.9990 chunk 66 optimal weight: 0.0970 chunk 99 optimal weight: 1.9990 chunk 40 optimal weight: 1.9990 chunk 109 optimal weight: 0.0030 chunk 108 optimal weight: 1.9990 chunk 77 optimal weight: 0.3980 chunk 98 optimal weight: 2.9990 overall best weight: 0.2788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 90 ASN C 116 HIS D 35 GLN ** D 58 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 = 0.3882 r_free = 0.3882 target = 0.142942 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3720 r_free = 0.3720 target = 0.131214 restraints weight = 14318.974| |-----------------------------------------------------------------------------| r_work (start): 0.3706 rms_B_bonded: 2.02 r_work: 0.3599 rms_B_bonded: 2.41 restraints_weight: 0.5000 r_work: 0.3466 rms_B_bonded: 4.29 restraints_weight: 0.2500 r_work (final): 0.3466 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7827 moved from start: 0.2307 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.063 9114 Z= 0.163 Angle : 0.551 8.363 12339 Z= 0.280 Chirality : 0.044 0.175 1356 Planarity : 0.005 0.059 1617 Dihedral : 4.976 58.306 1243 Min Nonbonded Distance : 2.471 Molprobity Statistics. All-atom Clashscore : 7.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.07 % Favored : 97.93 % Rotamer: Outliers : 2.11 % Allowed : 19.66 % Favored : 78.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.94 (0.25), residues: 1113 helix: 1.65 (0.27), residues: 375 sheet: 1.11 (0.37), residues: 206 loop : -0.28 (0.26), residues: 532 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.000 TRP A 159 HIS 0.006 0.001 HIS C 116 PHE 0.023 0.001 PHE A 361 TYR 0.013 0.001 TYR B 239 ARG 0.008 0.001 ARG B 453 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2226 Ramachandran restraints generated. 1113 Oldfield, 0 Emsley, 1113 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2226 Ramachandran restraints generated. 1113 Oldfield, 0 Emsley, 1113 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 273 residues out of total 948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 253 time to evaluate : 1.860 Fit side-chains REVERT: A 2 SER cc_start: 0.7785 (t) cc_final: 0.7506 (p) REVERT: A 4 GLU cc_start: 0.7847 (mt-10) cc_final: 0.7602 (mp0) REVERT: A 33 THR cc_start: 0.7962 (t) cc_final: 0.7676 (m) REVERT: A 42 GLU cc_start: 0.7860 (pp20) cc_final: 0.7351 (pp20) REVERT: A 51 ASP cc_start: 0.8219 (t70) cc_final: 0.7833 (t0) REVERT: A 55 ILE cc_start: 0.8708 (mm) cc_final: 0.8376 (mt) REVERT: A 155 ILE cc_start: 0.8520 (mt) cc_final: 0.8298 (tp) REVERT: A 269 MET cc_start: 0.8731 (ttp) cc_final: 0.8426 (ttp) REVERT: A 276 SER cc_start: 0.8515 (m) cc_final: 0.8150 (t) REVERT: A 338 ARG cc_start: 0.8071 (mtt180) cc_final: 0.7817 (mtt90) REVERT: A 441 ASP cc_start: 0.8129 (m-30) cc_final: 0.7807 (m-30) REVERT: B 16 LYS cc_start: 0.8723 (OUTLIER) cc_final: 0.8519 (mmmm) REVERT: B 42 GLU cc_start: 0.8327 (mt-10) cc_final: 0.7953 (mt-10) REVERT: B 110 LYS cc_start: 0.8537 (mttp) cc_final: 0.8313 (mttt) REVERT: B 177 LYS cc_start: 0.8320 (mtpt) cc_final: 0.8048 (mtmm) REVERT: B 224 THR cc_start: 0.8528 (m) cc_final: 0.8107 (p) REVERT: B 257 MET cc_start: 0.8468 (ttm) cc_final: 0.8187 (mtp) REVERT: B 277 LYS cc_start: 0.8679 (tttt) cc_final: 0.8433 (tttp) REVERT: B 338 ARG cc_start: 0.8059 (mtt180) cc_final: 0.7833 (mtp-110) REVERT: B 345 ARG cc_start: 0.8237 (mmm160) cc_final: 0.7955 (mmm-85) REVERT: B 398 TYR cc_start: 0.8710 (m-80) cc_final: 0.7511 (m-80) REVERT: B 425 ASP cc_start: 0.8076 (t0) cc_final: 0.7792 (t0) REVERT: B 438 GLU cc_start: 0.7934 (mp0) cc_final: 0.7562 (mp0) REVERT: B 461 VAL cc_start: 0.8791 (t) cc_final: 0.8572 (m) REVERT: C 108 ARG cc_start: 0.8020 (ptt-90) cc_final: 0.7752 (ptt-90) outliers start: 20 outliers final: 10 residues processed: 256 average time/residue: 1.6146 time to fit residues: 437.7150 Evaluate side-chains 259 residues out of total 948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 248 time to evaluate : 0.908 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 265 ASN Chi-restraints excluded: chain A residue 416 GLU Chi-restraints excluded: chain B residue 16 LYS Chi-restraints excluded: chain B residue 54 SER Chi-restraints excluded: chain B residue 280 VAL Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain C residue 19 ILE Chi-restraints excluded: chain C residue 25 LEU Chi-restraints excluded: chain C residue 38 THR Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain D residue 50 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 36 optimal weight: 0.7980 chunk 105 optimal weight: 0.4980 chunk 104 optimal weight: 0.9980 chunk 100 optimal weight: 0.4980 chunk 6 optimal weight: 3.9990 chunk 72 optimal weight: 0.9990 chunk 20 optimal weight: 7.9990 chunk 47 optimal weight: 0.2980 chunk 9 optimal weight: 1.9990 chunk 59 optimal weight: 2.9990 chunk 5 optimal weight: 2.9990 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 314 ASN ** B 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 35 GLN C 90 ASN C 116 HIS ** D 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 60 GLN ** 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 = 0.3866 r_free = 0.3866 target = 0.141299 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3705 r_free = 0.3705 target = 0.129742 restraints weight = 14202.997| |-----------------------------------------------------------------------------| r_work (start): 0.3686 rms_B_bonded: 1.99 r_work: 0.3577 rms_B_bonded: 2.39 restraints_weight: 0.5000 r_work: 0.3440 rms_B_bonded: 4.26 restraints_weight: 0.2500 r_work (final): 0.3440 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7843 moved from start: 0.2425 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 9114 Z= 0.199 Angle : 0.567 8.587 12339 Z= 0.288 Chirality : 0.044 0.186 1356 Planarity : 0.005 0.060 1617 Dihedral : 4.970 55.403 1243 Min Nonbonded Distance : 2.429 Molprobity Statistics. All-atom Clashscore : 7.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.16 % Favored : 97.84 % Rotamer: Outliers : 1.90 % Allowed : 20.82 % Favored : 77.27 % 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: 0.96 (0.25), residues: 1113 helix: 1.64 (0.27), residues: 375 sheet: 1.12 (0.37), residues: 209 loop : -0.25 (0.26), residues: 529 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 159 HIS 0.005 0.001 HIS C 116 PHE 0.023 0.001 PHE A 361 TYR 0.013 0.001 TYR B 239 ARG 0.008 0.001 ARG B 453 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2226 Ramachandran restraints generated. 1113 Oldfield, 0 Emsley, 1113 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2226 Ramachandran restraints generated. 1113 Oldfield, 0 Emsley, 1113 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 270 residues out of total 948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 252 time to evaluate : 0.936 Fit side-chains REVERT: A 2 SER cc_start: 0.7802 (t) cc_final: 0.7567 (p) REVERT: A 33 THR cc_start: 0.7959 (t) cc_final: 0.7665 (m) REVERT: A 42 GLU cc_start: 0.7836 (pp20) cc_final: 0.7319 (pp20) REVERT: A 51 ASP cc_start: 0.8222 (OUTLIER) cc_final: 0.7816 (t0) REVERT: A 55 ILE cc_start: 0.8711 (mm) cc_final: 0.8381 (mt) REVERT: A 154 ASP cc_start: 0.7606 (p0) cc_final: 0.7327 (t70) REVERT: A 155 ILE cc_start: 0.8517 (mt) cc_final: 0.8102 (tp) REVERT: A 269 MET cc_start: 0.8719 (ttp) cc_final: 0.8431 (ttp) REVERT: A 276 SER cc_start: 0.8523 (m) cc_final: 0.8144 (t) REVERT: A 338 ARG cc_start: 0.8006 (mtt180) cc_final: 0.7777 (mtt90) REVERT: A 441 ASP cc_start: 0.8109 (m-30) cc_final: 0.7860 (m-30) REVERT: B 42 GLU cc_start: 0.8353 (mt-10) cc_final: 0.7985 (mt-10) REVERT: B 177 LYS cc_start: 0.8294 (mtpt) cc_final: 0.8025 (mtmm) REVERT: B 277 LYS cc_start: 0.8711 (tttt) cc_final: 0.8448 (tttp) REVERT: B 338 ARG cc_start: 0.8026 (mtt180) cc_final: 0.7791 (mtp-110) REVERT: B 345 ARG cc_start: 0.8231 (mmm160) cc_final: 0.7934 (mmm-85) REVERT: B 398 TYR cc_start: 0.8726 (m-80) cc_final: 0.7501 (m-80) REVERT: B 425 ASP cc_start: 0.8116 (t0) cc_final: 0.7836 (t0) REVERT: B 438 GLU cc_start: 0.7971 (mp0) cc_final: 0.7626 (mp0) REVERT: D 102 MET cc_start: 0.8038 (OUTLIER) cc_final: 0.7662 (mtp) outliers start: 18 outliers final: 9 residues processed: 257 average time/residue: 1.4059 time to fit residues: 382.6448 Evaluate side-chains 265 residues out of total 948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 254 time to evaluate : 1.683 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 ASP Chi-restraints excluded: chain A residue 265 ASN Chi-restraints excluded: chain A residue 416 GLU Chi-restraints excluded: chain B residue 280 VAL Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain C residue 19 ILE Chi-restraints excluded: chain C residue 25 LEU Chi-restraints excluded: chain C residue 38 THR Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain D residue 50 THR Chi-restraints excluded: chain D residue 102 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 72 optimal weight: 0.3980 chunk 73 optimal weight: 2.9990 chunk 32 optimal weight: 2.9990 chunk 40 optimal weight: 0.9980 chunk 74 optimal weight: 0.8980 chunk 16 optimal weight: 0.0970 chunk 77 optimal weight: 1.9990 chunk 23 optimal weight: 0.6980 chunk 5 optimal weight: 1.9990 chunk 21 optimal weight: 3.9990 chunk 63 optimal weight: 0.1980 overall best weight: 0.4578 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 116 HIS ** D 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 60 GLN ** 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 = 0.3872 r_free = 0.3872 target = 0.141955 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 24)----------------| | r_work = 0.3707 r_free = 0.3707 target = 0.130072 restraints weight = 14217.600| |-----------------------------------------------------------------------------| r_work (start): 0.3696 rms_B_bonded: 2.02 r_work: 0.3586 rms_B_bonded: 2.43 restraints_weight: 0.5000 r_work: 0.3448 rms_B_bonded: 4.30 restraints_weight: 0.2500 r_work (final): 0.3448 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7834 moved from start: 0.2532 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 9114 Z= 0.177 Angle : 0.567 8.466 12339 Z= 0.287 Chirality : 0.044 0.181 1356 Planarity : 0.005 0.060 1617 Dihedral : 4.946 54.774 1243 Min Nonbonded Distance : 2.442 Molprobity Statistics. All-atom Clashscore : 7.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.16 % Favored : 97.84 % Rotamer: Outliers : 2.33 % Allowed : 20.93 % Favored : 76.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.96 (0.25), residues: 1113 helix: 1.66 (0.27), residues: 377 sheet: 1.07 (0.37), residues: 209 loop : -0.25 (0.26), residues: 527 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 159 HIS 0.004 0.001 HIS C 116 PHE 0.022 0.001 PHE A 361 TYR 0.013 0.001 TYR B 239 ARG 0.009 0.001 ARG B 453 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2226 Ramachandran restraints generated. 1113 Oldfield, 0 Emsley, 1113 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2226 Ramachandran restraints generated. 1113 Oldfield, 0 Emsley, 1113 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 274 residues out of total 948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 252 time to evaluate : 1.024 Fit side-chains REVERT: A 33 THR cc_start: 0.7963 (t) cc_final: 0.7663 (m) REVERT: A 42 GLU cc_start: 0.7841 (pp20) cc_final: 0.7315 (pp20) REVERT: A 51 ASP cc_start: 0.8269 (OUTLIER) cc_final: 0.7853 (t0) REVERT: A 55 ILE cc_start: 0.8717 (mm) cc_final: 0.8383 (mt) REVERT: A 66 MET cc_start: 0.7944 (mtm) cc_final: 0.7564 (mtm) REVERT: A 154 ASP cc_start: 0.7650 (p0) cc_final: 0.7379 (t70) REVERT: A 155 ILE cc_start: 0.8548 (mt) cc_final: 0.8097 (tp) REVERT: A 276 SER cc_start: 0.8518 (m) cc_final: 0.8119 (t) REVERT: A 441 ASP cc_start: 0.8002 (m-30) cc_final: 0.7769 (m-30) REVERT: B 16 LYS cc_start: 0.8653 (OUTLIER) cc_final: 0.8430 (mmmm) REVERT: B 42 GLU cc_start: 0.8405 (mt-10) cc_final: 0.8038 (mt-10) REVERT: B 177 LYS cc_start: 0.8238 (mtpt) cc_final: 0.7963 (mtmm) REVERT: B 224 THR cc_start: 0.8578 (m) cc_final: 0.8179 (p) REVERT: B 338 ARG cc_start: 0.8019 (mtt180) cc_final: 0.7787 (mtp-110) REVERT: B 345 ARG cc_start: 0.8219 (mmm160) cc_final: 0.7944 (mmm-85) REVERT: B 398 TYR cc_start: 0.8710 (m-80) cc_final: 0.7389 (m-80) REVERT: B 425 ASP cc_start: 0.8055 (t0) cc_final: 0.7800 (t0) REVERT: B 438 GLU cc_start: 0.7932 (mp0) cc_final: 0.7614 (mp0) outliers start: 22 outliers final: 10 residues processed: 258 average time/residue: 1.3486 time to fit residues: 368.1672 Evaluate side-chains 257 residues out of total 948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 245 time to evaluate : 0.961 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 5 HIS Chi-restraints excluded: chain A residue 51 ASP Chi-restraints excluded: chain A residue 265 ASN Chi-restraints excluded: chain A residue 416 GLU Chi-restraints excluded: chain B residue 16 LYS Chi-restraints excluded: chain B residue 280 VAL Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain C residue 19 ILE Chi-restraints excluded: chain C residue 25 LEU Chi-restraints excluded: chain C residue 38 THR Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain D residue 50 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 110 optimal weight: 2.9990 chunk 59 optimal weight: 0.2980 chunk 31 optimal weight: 0.9980 chunk 107 optimal weight: 1.9990 chunk 66 optimal weight: 0.9980 chunk 47 optimal weight: 2.9990 chunk 24 optimal weight: 2.9990 chunk 52 optimal weight: 3.9990 chunk 96 optimal weight: 3.9990 chunk 97 optimal weight: 1.9990 chunk 56 optimal weight: 0.9980 overall best weight: 1.0582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 35 GLN ** C 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 60 GLN ** 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 = 0.3844 r_free = 0.3844 target = 0.139487 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3679 r_free = 0.3679 target = 0.127738 restraints weight = 14360.741| |-----------------------------------------------------------------------------| r_work (start): 0.3677 rms_B_bonded: 2.01 r_work: 0.3566 rms_B_bonded: 2.43 restraints_weight: 0.5000 r_work: 0.3427 rms_B_bonded: 4.30 restraints_weight: 0.2500 r_work (final): 0.3427 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7871 moved from start: 0.2577 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 9114 Z= 0.288 Angle : 0.611 8.950 12339 Z= 0.314 Chirality : 0.046 0.200 1356 Planarity : 0.005 0.064 1617 Dihedral : 5.049 51.004 1243 Min Nonbonded Distance : 2.349 Molprobity Statistics. All-atom Clashscore : 8.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.25 % Favored : 97.75 % Rotamer: Outliers : 1.80 % Allowed : 21.88 % Favored : 76.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.78 (0.25), residues: 1113 helix: 1.46 (0.27), residues: 384 sheet: 1.00 (0.36), residues: 209 loop : -0.35 (0.26), residues: 520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP B 159 HIS 0.005 0.001 HIS C 116 PHE 0.025 0.001 PHE A 361 TYR 0.015 0.001 TYR B 239 ARG 0.010 0.001 ARG D 108 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2226 Ramachandran restraints generated. 1113 Oldfield, 0 Emsley, 1113 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2226 Ramachandran restraints generated. 1113 Oldfield, 0 Emsley, 1113 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 268 residues out of total 948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 251 time to evaluate : 0.976 Fit side-chains REVERT: A 42 GLU cc_start: 0.7873 (pp20) cc_final: 0.7357 (pp20) REVERT: A 55 ILE cc_start: 0.8730 (mm) cc_final: 0.8411 (mt) REVERT: A 66 MET cc_start: 0.7954 (mtm) cc_final: 0.7614 (mtm) REVERT: A 155 ILE cc_start: 0.8546 (mt) cc_final: 0.8115 (tp) REVERT: A 269 MET cc_start: 0.8734 (ttp) cc_final: 0.8492 (ttp) REVERT: A 276 SER cc_start: 0.8572 (m) cc_final: 0.8134 (t) REVERT: B 16 LYS cc_start: 0.8669 (OUTLIER) cc_final: 0.8439 (mmmm) REVERT: B 42 GLU cc_start: 0.8426 (mt-10) cc_final: 0.8062 (mt-10) REVERT: B 177 LYS cc_start: 0.8277 (mtpt) cc_final: 0.8007 (mtmm) REVERT: B 338 ARG cc_start: 0.8008 (mtt180) cc_final: 0.7786 (mtp-110) REVERT: B 345 ARG cc_start: 0.8220 (mmm160) cc_final: 0.7940 (mmm-85) REVERT: B 398 TYR cc_start: 0.8748 (m-80) cc_final: 0.7483 (m-80) REVERT: B 425 ASP cc_start: 0.8084 (t0) cc_final: 0.7773 (t0) REVERT: C 38 THR cc_start: 0.8789 (OUTLIER) cc_final: 0.8567 (p) outliers start: 17 outliers final: 10 residues processed: 255 average time/residue: 1.3303 time to fit residues: 358.9745 Evaluate side-chains 255 residues out of total 948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 243 time to evaluate : 0.915 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 257 MET Chi-restraints excluded: chain A residue 265 ASN Chi-restraints excluded: chain B residue 16 LYS Chi-restraints excluded: chain B residue 97 THR Chi-restraints excluded: chain B residue 280 VAL Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain C residue 19 ILE Chi-restraints excluded: chain C residue 25 LEU Chi-restraints excluded: chain C residue 38 THR Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain D residue 33 SER Chi-restraints excluded: chain D residue 50 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 104 optimal weight: 1.9990 chunk 14 optimal weight: 0.8980 chunk 98 optimal weight: 3.9990 chunk 85 optimal weight: 1.9990 chunk 28 optimal weight: 0.9990 chunk 38 optimal weight: 0.5980 chunk 105 optimal weight: 1.9990 chunk 84 optimal weight: 0.2980 chunk 62 optimal weight: 0.8980 chunk 101 optimal weight: 0.7980 chunk 87 optimal weight: 3.9990 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 35 GLN ** C 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 60 GLN ** 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 = 0.3859 r_free = 0.3859 target = 0.141123 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3694 r_free = 0.3694 target = 0.129298 restraints weight = 14453.334| |-----------------------------------------------------------------------------| r_work (start): 0.3677 rms_B_bonded: 2.03 r_work: 0.3566 rms_B_bonded: 2.44 restraints_weight: 0.5000 r_work: 0.3427 rms_B_bonded: 4.34 restraints_weight: 0.2500 r_work (final): 0.3427 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7860 moved from start: 0.2659 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 9114 Z= 0.221 Angle : 0.611 9.496 12339 Z= 0.309 Chirality : 0.045 0.190 1356 Planarity : 0.005 0.064 1617 Dihedral : 5.085 52.469 1243 Min Nonbonded Distance : 2.428 Molprobity Statistics. All-atom Clashscore : 8.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.98 % Favored : 98.02 % Rotamer: Outliers : 1.69 % Allowed : 22.52 % Favored : 75.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.82 (0.25), residues: 1113 helix: 1.51 (0.27), residues: 382 sheet: 0.95 (0.37), residues: 205 loop : -0.30 (0.26), residues: 526 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 159 HIS 0.004 0.001 HIS C 116 PHE 0.023 0.001 PHE A 361 TYR 0.014 0.001 TYR B 239 ARG 0.011 0.001 ARG D 108 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2226 Ramachandran restraints generated. 1113 Oldfield, 0 Emsley, 1113 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2226 Ramachandran restraints generated. 1113 Oldfield, 0 Emsley, 1113 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 257 residues out of total 948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 241 time to evaluate : 0.881 Fit side-chains REVERT: A 33 THR cc_start: 0.8019 (t) cc_final: 0.7737 (m) REVERT: A 42 GLU cc_start: 0.7839 (pp20) cc_final: 0.7316 (pp20) REVERT: A 55 ILE cc_start: 0.8714 (mm) cc_final: 0.8394 (mt) REVERT: A 66 MET cc_start: 0.7953 (mtm) cc_final: 0.7614 (mtm) REVERT: A 153 ASP cc_start: 0.8078 (t0) cc_final: 0.7877 (t0) REVERT: A 155 ILE cc_start: 0.8418 (mt) cc_final: 0.8209 (tp) REVERT: A 276 SER cc_start: 0.8565 (m) cc_final: 0.8125 (t) REVERT: B 16 LYS cc_start: 0.8662 (OUTLIER) cc_final: 0.8429 (mmmm) REVERT: B 42 GLU cc_start: 0.8427 (mt-10) cc_final: 0.8062 (mt-10) REVERT: B 177 LYS cc_start: 0.8285 (mtpt) cc_final: 0.8005 (mtmm) REVERT: B 277 LYS cc_start: 0.8717 (tttt) cc_final: 0.8476 (tttp) REVERT: B 338 ARG cc_start: 0.8043 (mtt180) cc_final: 0.7810 (mtp-110) REVERT: B 345 ARG cc_start: 0.8212 (mmm160) cc_final: 0.7936 (mmm-85) REVERT: B 398 TYR cc_start: 0.8713 (m-80) cc_final: 0.7498 (m-80) REVERT: B 425 ASP cc_start: 0.8050 (t0) cc_final: 0.7774 (t0) REVERT: C 38 THR cc_start: 0.8782 (OUTLIER) cc_final: 0.8568 (p) outliers start: 16 outliers final: 9 residues processed: 246 average time/residue: 1.3532 time to fit residues: 351.9252 Evaluate side-chains 252 residues out of total 948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 241 time to evaluate : 0.910 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 5 HIS Chi-restraints excluded: chain A residue 265 ASN Chi-restraints excluded: chain B residue 16 LYS Chi-restraints excluded: chain B residue 97 THR Chi-restraints excluded: chain B residue 280 VAL Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain C residue 19 ILE Chi-restraints excluded: chain C residue 25 LEU Chi-restraints excluded: chain C residue 38 THR Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain D residue 50 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 75 optimal weight: 0.6980 chunk 28 optimal weight: 0.9990 chunk 59 optimal weight: 0.2980 chunk 34 optimal weight: 0.0170 chunk 35 optimal weight: 0.9990 chunk 4 optimal weight: 0.6980 chunk 71 optimal weight: 5.9990 chunk 8 optimal weight: 3.9990 chunk 111 optimal weight: 1.9990 chunk 43 optimal weight: 2.9990 chunk 33 optimal weight: 1.9990 overall best weight: 0.5420 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 35 GLN ** D 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 99 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3865 r_free = 0.3865 target = 0.141424 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3700 r_free = 0.3700 target = 0.129646 restraints weight = 14372.780| |-----------------------------------------------------------------------------| r_work (start): 0.3695 rms_B_bonded: 2.02 r_work: 0.3586 rms_B_bonded: 2.42 restraints_weight: 0.5000 r_work: 0.3448 rms_B_bonded: 4.30 restraints_weight: 0.2500 r_work (final): 0.3448 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7846 moved from start: 0.2745 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 9114 Z= 0.204 Angle : 0.616 10.577 12339 Z= 0.312 Chirality : 0.044 0.179 1356 Planarity : 0.005 0.065 1617 Dihedral : 5.106 51.868 1243 Min Nonbonded Distance : 2.363 Molprobity Statistics. All-atom Clashscore : 8.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.43 % Favored : 97.57 % Rotamer: Outliers : 1.90 % Allowed : 22.41 % Favored : 75.69 % 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: 0.90 (0.25), residues: 1113 helix: 1.65 (0.27), residues: 376 sheet: 0.96 (0.37), residues: 205 loop : -0.27 (0.26), residues: 532 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP A 159 HIS 0.004 0.001 HIS C 116 PHE 0.022 0.001 PHE A 361 TYR 0.014 0.001 TYR B 239 ARG 0.011 0.001 ARG D 108 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2226 Ramachandran restraints generated. 1113 Oldfield, 0 Emsley, 1113 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2226 Ramachandran restraints generated. 1113 Oldfield, 0 Emsley, 1113 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 259 residues out of total 948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 241 time to evaluate : 0.921 Fit side-chains REVERT: A 33 THR cc_start: 0.8013 (t) cc_final: 0.7729 (m) REVERT: A 42 GLU cc_start: 0.7851 (pp20) cc_final: 0.7315 (pp20) REVERT: A 55 ILE cc_start: 0.8724 (mm) cc_final: 0.8403 (mt) REVERT: A 66 MET cc_start: 0.7936 (mtm) cc_final: 0.7598 (mtm) REVERT: A 276 SER cc_start: 0.8547 (m) cc_final: 0.8136 (t) REVERT: A 321 LYS cc_start: 0.8808 (OUTLIER) cc_final: 0.8116 (mttt) REVERT: B 9 MET cc_start: 0.8091 (ttm) cc_final: 0.7855 (ttp) REVERT: B 16 LYS cc_start: 0.8654 (OUTLIER) cc_final: 0.8420 (mmmm) REVERT: B 177 LYS cc_start: 0.8250 (mtpt) cc_final: 0.7978 (mtmm) REVERT: B 330 PRO cc_start: 0.8735 (Cg_endo) cc_final: 0.8375 (Cg_exo) REVERT: B 338 ARG cc_start: 0.8031 (mtt180) cc_final: 0.7807 (mtp-110) REVERT: B 345 ARG cc_start: 0.8203 (mmm160) cc_final: 0.7916 (mmm-85) REVERT: B 398 TYR cc_start: 0.8693 (m-80) cc_final: 0.7415 (m-80) REVERT: B 425 ASP cc_start: 0.8091 (t0) cc_final: 0.7804 (t0) REVERT: C 38 THR cc_start: 0.8800 (OUTLIER) cc_final: 0.8592 (p) REVERT: C 108 ARG cc_start: 0.8179 (ptt-90) cc_final: 0.7905 (ptt-90) REVERT: D 102 MET cc_start: 0.8049 (ttp) cc_final: 0.7638 (ttp) outliers start: 18 outliers final: 12 residues processed: 247 average time/residue: 1.3536 time to fit residues: 353.5372 Evaluate side-chains 251 residues out of total 948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 236 time to evaluate : 1.063 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 5 HIS Chi-restraints excluded: chain A residue 257 MET Chi-restraints excluded: chain A residue 265 ASN Chi-restraints excluded: chain A residue 321 LYS Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain B residue 16 LYS Chi-restraints excluded: chain B residue 280 VAL Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain B residue 446 LEU Chi-restraints excluded: chain C residue 19 ILE Chi-restraints excluded: chain C residue 25 LEU Chi-restraints excluded: chain C residue 38 THR Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain D residue 10 ILE Chi-restraints excluded: chain D residue 50 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 62 optimal weight: 2.9990 chunk 65 optimal weight: 2.9990 chunk 68 optimal weight: 1.9990 chunk 76 optimal weight: 0.9990 chunk 24 optimal weight: 2.9990 chunk 0 optimal weight: 5.9990 chunk 18 optimal weight: 0.9980 chunk 21 optimal weight: 4.9990 chunk 83 optimal weight: 0.8980 chunk 77 optimal weight: 0.3980 chunk 111 optimal weight: 3.9990 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 35 GLN ** C 99 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 60 GLN ** 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 = 0.3843 r_free = 0.3843 target = 0.139598 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3678 r_free = 0.3678 target = 0.127894 restraints weight = 14382.135| |-----------------------------------------------------------------------------| r_work (start): 0.3674 rms_B_bonded: 2.02 r_work: 0.3563 rms_B_bonded: 2.42 restraints_weight: 0.5000 r_work: 0.3423 rms_B_bonded: 4.30 restraints_weight: 0.2500 r_work (final): 0.3423 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7876 moved from start: 0.2796 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 9114 Z= 0.296 Angle : 0.654 11.616 12339 Z= 0.337 Chirality : 0.046 0.202 1356 Planarity : 0.006 0.068 1617 Dihedral : 5.177 49.017 1243 Min Nonbonded Distance : 2.295 Molprobity Statistics. All-atom Clashscore : 9.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.43 % Favored : 97.57 % Rotamer: Outliers : 1.69 % Allowed : 23.26 % Favored : 75.05 % 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: 0.82 (0.25), residues: 1113 helix: 1.56 (0.27), residues: 377 sheet: 0.98 (0.36), residues: 207 loop : -0.34 (0.26), residues: 529 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP B 159 HIS 0.004 0.001 HIS C 116 PHE 0.025 0.002 PHE A 361 TYR 0.015 0.001 TYR B 239 ARG 0.012 0.001 ARG D 108 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2226 Ramachandran restraints generated. 1113 Oldfield, 0 Emsley, 1113 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2226 Ramachandran restraints generated. 1113 Oldfield, 0 Emsley, 1113 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 254 residues out of total 948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 238 time to evaluate : 1.012 Fit side-chains REVERT: A 42 GLU cc_start: 0.7876 (pp20) cc_final: 0.7347 (pp20) REVERT: A 55 ILE cc_start: 0.8723 (mm) cc_final: 0.8407 (mt) REVERT: A 276 SER cc_start: 0.8587 (m) cc_final: 0.8152 (t) REVERT: A 338 ARG cc_start: 0.7788 (mtm110) cc_final: 0.7577 (mtm110) REVERT: B 9 MET cc_start: 0.7845 (ttm) cc_final: 0.7633 (ttp) REVERT: B 16 LYS cc_start: 0.8676 (OUTLIER) cc_final: 0.8448 (mmmm) REVERT: B 177 LYS cc_start: 0.8321 (mtpt) cc_final: 0.8049 (mtmm) REVERT: B 277 LYS cc_start: 0.8684 (tttt) cc_final: 0.8441 (tttp) REVERT: B 330 PRO cc_start: 0.8744 (Cg_endo) cc_final: 0.8400 (Cg_exo) REVERT: B 338 ARG cc_start: 0.8087 (mtt180) cc_final: 0.7873 (mtp-110) REVERT: B 345 ARG cc_start: 0.8219 (mmm160) cc_final: 0.7932 (mmm-85) REVERT: B 398 TYR cc_start: 0.8770 (m-80) cc_final: 0.7555 (m-80) REVERT: B 425 ASP cc_start: 0.8065 (t0) cc_final: 0.7767 (t0) REVERT: C 38 THR cc_start: 0.8805 (OUTLIER) cc_final: 0.8585 (p) REVERT: C 108 ARG cc_start: 0.8157 (ptt-90) cc_final: 0.7887 (ptt-90) outliers start: 16 outliers final: 10 residues processed: 244 average time/residue: 1.4120 time to fit residues: 364.2885 Evaluate side-chains 247 residues out of total 948 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 235 time to evaluate : 0.905 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 257 MET Chi-restraints excluded: chain A residue 397 LEU Chi-restraints excluded: chain B residue 16 LYS Chi-restraints excluded: chain B residue 97 THR Chi-restraints excluded: chain B residue 280 VAL Chi-restraints excluded: chain B residue 357 ILE Chi-restraints excluded: chain C residue 19 ILE Chi-restraints excluded: chain C residue 25 LEU Chi-restraints excluded: chain C residue 38 THR Chi-restraints excluded: chain C residue 50 THR Chi-restraints excluded: chain D residue 50 THR Chi-restraints excluded: chain D residue 71 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 2 optimal weight: 0.5980 chunk 57 optimal weight: 0.6980 chunk 64 optimal weight: 1.9990 chunk 41 optimal weight: 0.8980 chunk 65 optimal weight: 0.9980 chunk 81 optimal weight: 1.9990 chunk 16 optimal weight: 0.9980 chunk 23 optimal weight: 0.5980 chunk 53 optimal weight: 1.9990 chunk 82 optimal weight: 0.6980 chunk 91 optimal weight: 8.9990 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 35 GLN ** D 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 60 GLN ** 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 = 0.3851 r_free = 0.3851 target = 0.140338 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3687 r_free = 0.3687 target = 0.128634 restraints weight = 14456.435| |-----------------------------------------------------------------------------| r_work (start): 0.3682 rms_B_bonded: 2.03 r_work: 0.3571 rms_B_bonded: 2.42 restraints_weight: 0.5000 r_work: 0.3433 rms_B_bonded: 4.31 restraints_weight: 0.2500 r_work (final): 0.3433 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7860 moved from start: 0.2852 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 9114 Z= 0.232 Angle : 0.636 11.863 12339 Z= 0.325 Chirality : 0.045 0.187 1356 Planarity : 0.006 0.066 1617 Dihedral : 5.196 50.409 1243 Min Nonbonded Distance : 2.312 Molprobity Statistics. All-atom Clashscore : 8.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.34 % Favored : 97.66 % Rotamer: Outliers : 1.27 % Allowed : 23.68 % Favored : 75.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.84 (0.25), residues: 1113 helix: 1.63 (0.27), residues: 376 sheet: 0.95 (0.37), residues: 205 loop : -0.35 (0.26), residues: 532 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP A 159 HIS 0.004 0.001 HIS C 103 PHE 0.023 0.001 PHE A 361 TYR 0.014 0.001 TYR B 239 ARG 0.012 0.001 ARG D 108 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 9679.36 seconds wall clock time: 167 minutes 27.33 seconds (10047.33 seconds total)