Starting phenix.real_space_refine on Sun Jan 19 01:07:35 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9bcq_44434/01_2025/9bcq_44434_trim.cif Found real_map, /net/cci-nas-00/data/ceres_data/9bcq_44434/01_2025/9bcq_44434.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9bcq_44434/01_2025/9bcq_44434.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9bcq_44434/01_2025/9bcq_44434.map" model { file = "/net/cci-nas-00/data/ceres_data/9bcq_44434/01_2025/9bcq_44434_trim.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9bcq_44434/01_2025/9bcq_44434_trim.cif" } resolution = 3.1 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= 0.005 sd= 0.224 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: 6 Type Number sf(0) Gaussians S 29 5.16 5 Cl 2 4.86 5 C 4426 2.51 5 N 1189 2.21 5 O 1289 1.98 5 H 6466 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 56 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 13401 Number of models: 1 Model: "" Number of chains: 9 Chain: "A" Number of atoms: 6460 Number of conformers: 1 Conformer: "" Number of residues, atoms: 425, 6460 Classifications: {'peptide': 425} Link IDs: {'PTRANS': 27, 'TRANS': 397} Unresolved non-hydrogen bonds: 19 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 16 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "B" Number of atoms: 6476 Number of conformers: 1 Conformer: "" Number of residues, atoms: 425, 6476 Classifications: {'peptide': 425} Link IDs: {'PTRANS': 27, 'TRANS': 397} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'ASN:plan1': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 8 Chain: "C" Number of atoms: 326 Number of conformers: 1 Conformer: "" Number of residues, atoms: 24, 326 Classifications: {'peptide': 24} Link IDs: {'TRANS': 23} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "G" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "A" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' CL': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 15 Unusual residues: {' CL': 1, 'NAG': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 6.99, per 1000 atoms: 0.52 Number of scatterers: 13401 At special positions: 0 Unit cell: (101.764, 68.2038, 89.8558, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Cl 2 17.00 S 29 16.00 O 1289 8.00 N 1189 7.00 C 4426 6.00 H 6466 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=5, symmetry=0 Simple disulfide: pdb=" SG CYS A 60 " - pdb=" SG CYS A 86 " distance=2.03 Simple disulfide: pdb=" SG CYS A 164 " - pdb=" SG CYS A 213 " distance=2.04 Simple disulfide: pdb=" SG CYS B 60 " - pdb=" SG CYS B 86 " distance=2.03 Simple disulfide: pdb=" SG CYS B 164 " - pdb=" SG CYS B 213 " distance=2.04 Simple disulfide: pdb=" SG CYS C 7 " - pdb=" SG CYS C 23 " distance=2.03 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=0, symmetry=0 Links applied ALPHA1-3 " NAG G 2 " - " MAN G 3 " BETA1-4 " NAG D 1 " - " NAG D 2 " " NAG E 1 " - " NAG E 2 " " NAG F 1 " - " NAG F 2 " " NAG G 1 " - " NAG G 2 " NAG-ASN " NAG B1102 " - " ASN B 354 " " NAG D 1 " - " ASN A 13 " " NAG E 1 " - " ASN A 395 " " NAG F 1 " - " ASN B 13 " " NAG G 1 " - " ASN B 395 " Time building additional restraints: 4.17 Conformation dependent library (CDL) restraints added in 1.1 seconds 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1586 Finding SS restraints... Secondary structure from input PDB file: 28 helices and 8 sheets defined 39.7% alpha, 15.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.23 Creating SS restraints... Processing helix chain 'A' and resid 19 through 34 Proline residue: A 25 - end of helix Processing helix chain 'A' and resid 64 through 77 Processing helix chain 'A' and resid 86 through 101 Proline residue: A 92 - end of helix Processing helix chain 'A' and resid 111 through 116 removed outlier: 3.708A pdb=" N PHE A 114 " --> pdb=" O ALA A 111 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N VAL A 116 " --> pdb=" O GLY A 113 " (cutoff:3.500A) Processing helix chain 'A' and resid 130 through 132 No H-bonds generated for 'chain 'A' and resid 130 through 132' Processing helix chain 'A' and resid 133 through 144 Processing helix chain 'A' and resid 162 through 175 Processing helix chain 'A' and resid 192 through 203 removed outlier: 3.697A pdb=" N TYR A 196 " --> pdb=" O ASP A 192 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N THR A 197 " --> pdb=" O LEU A 193 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ARG A 198 " --> pdb=" O SER A 194 " (cutoff:3.500A) Processing helix chain 'A' and resid 204 through 206 No H-bonds generated for 'chain 'A' and resid 204 through 206' Processing helix chain 'A' and resid 215 through 230 Processing helix chain 'A' and resid 287 through 306 removed outlier: 3.670A pdb=" N LEU A 291 " --> pdb=" O ASN A 287 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLU A 292 " --> pdb=" O PRO A 288 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N PHE A 293 " --> pdb=" O GLU A 289 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLN A 296 " --> pdb=" O GLU A 292 " (cutoff:3.500A) Processing helix chain 'A' and resid 312 through 314 No H-bonds generated for 'chain 'A' and resid 312 through 314' Processing helix chain 'A' and resid 315 through 338 removed outlier: 3.525A pdb=" N ALA A 319 " --> pdb=" O ASN A 315 " (cutoff:3.500A) Processing helix chain 'A' and resid 345 through 351 removed outlier: 3.665A pdb=" N GLN A 350 " --> pdb=" O GLU A 346 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ARG A 351 " --> pdb=" O ASN A 347 " (cutoff:3.500A) Processing helix chain 'B' and resid 19 through 35 Proline residue: B 25 - end of helix removed outlier: 3.737A pdb=" N LYS B 35 " --> pdb=" O LEU B 31 " (cutoff:3.500A) Processing helix chain 'B' and resid 63 through 76 removed outlier: 3.789A pdb=" N LEU B 67 " --> pdb=" O THR B 63 " (cutoff:3.500A) Processing helix chain 'B' and resid 86 through 101 Proline residue: B 92 - end of helix Processing helix chain 'B' and resid 111 through 116 removed outlier: 3.718A pdb=" N PHE B 114 " --> pdb=" O ALA B 111 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N VAL B 116 " --> pdb=" O GLY B 113 " (cutoff:3.500A) Processing helix chain 'B' and resid 130 through 145 removed outlier: 4.038A pdb=" N GLY B 134 " --> pdb=" O TYR B 130 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N ASP B 135 " --> pdb=" O ALA B 131 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N PHE B 136 " --> pdb=" O LYS B 132 " (cutoff:3.500A) Processing helix chain 'B' and resid 162 through 179 Processing helix chain 'B' and resid 192 through 202 removed outlier: 4.091A pdb=" N TYR B 196 " --> pdb=" O ASP B 192 " (cutoff:3.500A) Processing helix chain 'B' and resid 219 through 229 Processing helix chain 'B' and resid 245 through 249 Processing helix chain 'B' and resid 268 through 274 removed outlier: 3.839A pdb=" N GLN B 272 " --> pdb=" O VAL B 268 " (cutoff:3.500A) Processing helix chain 'B' and resid 287 through 306 removed outlier: 3.710A pdb=" N LEU B 291 " --> pdb=" O ASN B 287 " (cutoff:3.500A) Processing helix chain 'B' and resid 315 through 338 Processing helix chain 'B' and resid 344 through 353 removed outlier: 3.573A pdb=" N ARG B 351 " --> pdb=" O ASN B 347 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N MET B 352 " --> pdb=" O ILE B 348 " (cutoff:3.500A) Processing helix chain 'C' and resid 13 through 18 removed outlier: 3.662A pdb=" N GLY C 16 " --> pdb=" O ASP C 13 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ALA C 17 " --> pdb=" O ARG C 14 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N GLN C 18 " --> pdb=" O ILE C 15 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 13 through 18' Processing sheet with id=AA1, first strand: chain 'A' and resid 45 through 51 removed outlier: 6.060A pdb=" N LEU A 3 " --> pdb=" O ARG A 47 " (cutoff:3.500A) removed outlier: 7.403A pdb=" N VAL A 49 " --> pdb=" O LEU A 3 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N VAL A 5 " --> pdb=" O VAL A 49 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N GLY A 51 " --> pdb=" O VAL A 5 " (cutoff:3.500A) removed outlier: 5.660A pdb=" N VAL A 7 " --> pdb=" O GLY A 51 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N VAL A 80 " --> pdb=" O THR A 4 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 104 through 106 removed outlier: 5.797A pdb=" N LEU A 104 " --> pdb=" O THR A 124 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA2 Processing sheet with id=AA3, first strand: chain 'A' and resid 182 through 189 removed outlier: 3.695A pdb=" N ASP A 184 " --> pdb=" O ALA A 150 " (cutoff:3.500A) removed outlier: 5.020A pdb=" N VAL A 209 " --> pdb=" O GLN A 149 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N ILE A 210 " --> pdb=" O PHE A 239 " (cutoff:3.500A) removed outlier: 7.345A pdb=" N LEU A 241 " --> pdb=" O ILE A 210 " (cutoff:3.500A) removed outlier: 7.123A pdb=" N ILE A 212 " --> pdb=" O LEU A 241 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N PHE A 238 " --> pdb=" O LYS A 278 " (cutoff:3.500A) removed outlier: 7.399A pdb=" N ILE A 280 " --> pdb=" O PHE A 238 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N HIS A 240 " --> pdb=" O ILE A 280 " (cutoff:3.500A) removed outlier: 8.333A pdb=" N TYR A 282 " --> pdb=" O HIS A 240 " (cutoff:3.500A) removed outlier: 8.703A pdb=" N ALA A 277 " --> pdb=" O MET A 381 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N MET A 381 " --> pdb=" O ALA A 277 " (cutoff:3.500A) removed outlier: 6.898A pdb=" N PHE A 376 " --> pdb=" O ASN A 393 " (cutoff:3.500A) removed outlier: 4.845A pdb=" N ASN A 393 " --> pdb=" O PHE A 376 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N LEU A 378 " --> pdb=" O VAL A 391 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLU A 400 " --> pdb=" O ASN A 395 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 355 through 359 Processing sheet with id=AA5, first strand: chain 'B' and resid 45 through 52 removed outlier: 6.488A pdb=" N LEU B 3 " --> pdb=" O ARG B 47 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N VAL B 49 " --> pdb=" O LEU B 3 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N VAL B 5 " --> pdb=" O VAL B 49 " (cutoff:3.500A) removed outlier: 7.464A pdb=" N GLY B 51 " --> pdb=" O VAL B 5 " (cutoff:3.500A) removed outlier: 5.755A pdb=" N VAL B 7 " --> pdb=" O GLY B 51 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N VAL B 80 " --> pdb=" O THR B 4 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 104 through 106 removed outlier: 6.075A pdb=" N LEU B 104 " --> pdb=" O THR B 124 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA6 Processing sheet with id=AA7, first strand: chain 'B' and resid 182 through 189 removed outlier: 3.535A pdb=" N ALA B 150 " --> pdb=" O THR B 182 " (cutoff:3.500A) removed outlier: 5.441A pdb=" N VAL B 209 " --> pdb=" O GLN B 149 " (cutoff:3.500A) removed outlier: 6.002A pdb=" N PHE B 238 " --> pdb=" O LYS B 278 " (cutoff:3.500A) removed outlier: 7.337A pdb=" N ILE B 280 " --> pdb=" O PHE B 238 " (cutoff:3.500A) removed outlier: 6.352A pdb=" N HIS B 240 " --> pdb=" O ILE B 280 " (cutoff:3.500A) removed outlier: 8.384A pdb=" N TYR B 282 " --> pdb=" O HIS B 240 " (cutoff:3.500A) removed outlier: 9.044A pdb=" N ALA B 277 " --> pdb=" O MET B 381 " (cutoff:3.500A) removed outlier: 5.213A pdb=" N MET B 381 " --> pdb=" O ALA B 277 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ILE B 279 " --> pdb=" O TRP B 379 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU B 392 " --> pdb=" O LEU B 378 " (cutoff:3.500A) removed outlier: 5.949A pdb=" N ASP B 380 " --> pdb=" O VAL B 390 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N VAL B 390 " --> pdb=" O ASP B 380 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 355 through 358 removed outlier: 3.612A pdb=" N ARG B 355 " --> pdb=" O ILE B 366 " (cutoff:3.500A) 260 hydrogen bonds defined for protein. 756 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: 4.80 Time building geometry restraints manager: 4.48 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.04: 6459 1.04 - 1.23: 249 1.23 - 1.43: 2844 1.43 - 1.63: 3990 1.63 - 1.82: 44 Bond restraints: 13586 Sorted by residual: bond pdb=" C GLU A 373 " pdb=" O GLU A 373 " ideal model delta sigma weight residual 1.236 1.182 0.053 1.17e-02 7.31e+03 2.09e+01 bond pdb=" C GLU B 373 " pdb=" O GLU B 373 " ideal model delta sigma weight residual 1.236 1.187 0.048 1.21e-02 6.83e+03 1.61e+01 bond pdb=" C1 NAG G 1 " pdb=" O5 NAG G 1 " ideal model delta sigma weight residual 1.406 1.470 -0.064 2.00e-02 2.50e+03 1.02e+01 bond pdb=" CD GLU A 373 " pdb=" OE2 GLU A 373 " ideal model delta sigma weight residual 1.249 1.198 0.051 1.90e-02 2.77e+03 7.19e+00 bond pdb=" N GLU A 373 " pdb=" H GLU A 373 " ideal model delta sigma weight residual 0.860 0.912 -0.052 2.00e-02 2.50e+03 6.67e+00 ... (remaining 13581 not shown) Histogram of bond angle deviations from ideal: 0.00 - 7.11: 24343 7.11 - 14.21: 4 14.21 - 21.32: 1 21.32 - 28.42: 7 28.42 - 35.53: 12 Bond angle restraints: 24367 Sorted by residual: angle pdb=" N TRP B 146 " pdb=" CA TRP B 146 " pdb=" HA TRP B 146 " ideal model delta sigma weight residual 110.00 74.47 35.53 3.00e+00 1.11e-01 1.40e+02 angle pdb=" C ARG B 148 " pdb=" CA ARG B 148 " pdb=" HA ARG B 148 " ideal model delta sigma weight residual 109.00 73.97 35.03 3.00e+00 1.11e-01 1.36e+02 angle pdb=" N ARG B 148 " pdb=" CA ARG B 148 " pdb=" HA ARG B 148 " ideal model delta sigma weight residual 110.00 75.29 34.71 3.00e+00 1.11e-01 1.34e+02 angle pdb=" C TRP B 146 " pdb=" CA TRP B 146 " pdb=" HA TRP B 146 " ideal model delta sigma weight residual 109.00 74.38 34.62 3.00e+00 1.11e-01 1.33e+02 angle pdb=" CB TRP B 146 " pdb=" CA TRP B 146 " pdb=" HA TRP B 146 " ideal model delta sigma weight residual 109.00 76.50 32.50 3.00e+00 1.11e-01 1.17e+02 ... (remaining 24362 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 23.11: 6175 23.11 - 46.22: 371 46.22 - 69.33: 85 69.33 - 92.43: 11 92.43 - 115.54: 1 Dihedral angle restraints: 6643 sinusoidal: 3626 harmonic: 3017 Sorted by residual: dihedral pdb=" CA LEU A 82 " pdb=" C LEU A 82 " pdb=" N GLY A 83 " pdb=" CA GLY A 83 " ideal model delta harmonic sigma weight residual 180.00 156.48 23.52 0 5.00e+00 4.00e-02 2.21e+01 dihedral pdb=" CA LEU B 82 " pdb=" C LEU B 82 " pdb=" N GLY B 83 " pdb=" CA GLY B 83 " ideal model delta harmonic sigma weight residual 180.00 157.61 22.39 0 5.00e+00 4.00e-02 2.00e+01 dihedral pdb=" CA LYS B 117 " pdb=" C LYS B 117 " pdb=" N ASP B 118 " pdb=" CA ASP B 118 " ideal model delta harmonic sigma weight residual 180.00 157.70 22.30 0 5.00e+00 4.00e-02 1.99e+01 ... (remaining 6640 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.287: 1071 0.287 - 0.575: 3 0.575 - 0.862: 0 0.862 - 1.150: 0 1.150 - 1.437: 1 Chirality restraints: 1075 Sorted by residual: chirality pdb=" CB VAL B 183 " pdb=" CA VAL B 183 " pdb=" CG1 VAL B 183 " pdb=" CG2 VAL B 183 " both_signs ideal model delta sigma weight residual False -2.63 -1.19 -1.44 2.00e-01 2.50e+01 5.16e+01 chirality pdb=" CA ARG B 148 " pdb=" N ARG B 148 " pdb=" C ARG B 148 " pdb=" CB ARG B 148 " both_signs ideal model delta sigma weight residual False 2.51 2.04 0.47 2.00e-01 2.50e+01 5.51e+00 chirality pdb=" C4 NAG G 1 " pdb=" C3 NAG G 1 " pdb=" C5 NAG G 1 " pdb=" O4 NAG G 1 " both_signs ideal model delta sigma weight residual False -2.53 -2.13 -0.40 2.00e-01 2.50e+01 4.02e+00 ... (remaining 1072 not shown) Planarity restraints: 2079 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ILE B 317 " 0.069 5.00e-02 4.00e+02 1.03e-01 1.69e+01 pdb=" N PRO B 318 " -0.178 5.00e-02 4.00e+02 pdb=" CA PRO B 318 " 0.053 5.00e-02 4.00e+02 pdb=" CD PRO B 318 " 0.056 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ARG A 372 " -0.020 2.00e-02 2.50e+03 3.59e-02 1.29e+01 pdb=" N GLU A 373 " 0.062 2.00e-02 2.50e+03 pdb=" CA GLU A 373 " -0.016 2.00e-02 2.50e+03 pdb=" H GLU A 373 " -0.026 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ILE A 317 " -0.053 5.00e-02 4.00e+02 7.99e-02 1.02e+01 pdb=" N PRO A 318 " 0.138 5.00e-02 4.00e+02 pdb=" CA PRO A 318 " -0.041 5.00e-02 4.00e+02 pdb=" CD PRO A 318 " -0.044 5.00e-02 4.00e+02 ... (remaining 2076 not shown) Histogram of nonbonded interaction distances: 1.59 - 2.19: 672 2.19 - 2.79: 26346 2.79 - 3.40: 36204 3.40 - 4.00: 49641 4.00 - 4.60: 76973 Nonbonded interactions: 189836 Sorted by model distance: nonbonded pdb=" H ARG B 148 " pdb=" HA ARG B 148 " model vdw 1.588 1.816 nonbonded pdb=" H TRP B 146 " pdb=" HA TRP B 146 " model vdw 1.599 1.816 nonbonded pdb=" O PRO A 204 " pdb="HH12 ARG A 208 " model vdw 1.632 2.450 nonbonded pdb=" HB3 MET A 203 " pdb=" HG2 MET A 203 " model vdw 1.645 1.952 nonbonded pdb=" HB2 MET A 203 " pdb=" HG3 MET A 203 " model vdw 1.655 1.952 ... (remaining 189831 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 34 or (resid 35 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name CE or name NZ or name H or n \ ame HA )) or resid 36 through 147 or (resid 148 and (name N or name CA or name C \ or name O or name CB or name CG or name CD or name NE or name CZ or name NH1 or \ name NH2 or name H or name HA )) or resid 149 through 179 or (resid 180 and (na \ me N or name CA or name C or name O or name CB or name H or name HA )) or resid \ 181 through 204 or (resid 205 and (name N or name CA or name C or name O or name \ CB or name H or name HA )) or resid 206 through 291 or (resid 292 and (name N o \ r name CA or name C or name O or name CB or name CG or name CD or name OE1 or na \ me OE2 or name H or name HA )) or resid 293 through 404 or (resid 405 and (name \ N or name CA or name C or name O or name CB or name OG or name H or name HA )) o \ r resid 406 through 422 or (resid 423 and (name N or name CA or name C or name O \ or name CB or name SG or name H or name HA )) or resid 424 through 425 or resid \ 1101)) selection = (chain 'B' and (resid 1 through 74 or (resid 75 and (name N or name CA or name C \ or name O or name CB or name H or name HA )) or resid 76 through 160 or (resid \ 161 and (name N or name CA or name C or name O or name CB or name CG or name CD \ or name OE1 or name OE2 or name H or name HA )) or resid 162 through 200 or (res \ id 201 and (name N or name CA or name C or name O or name CB or name CG or name \ CD or name NE or name CZ or name NH1 or name NH2 or name H or name HA )) or resi \ d 202 through 227 or (resid 228 and (name N or name CA or name C or name O or na \ me CB or name CG or name CD or name OE1 or name OE2 or name H or name HA )) or r \ esid 229 through 285 or (resid 286 and (name N or name CA or name C or name O or \ name CB or name H or name HA )) or resid 287 through 302 or (resid 303 and (nam \ e N or name CA or name C or name O or name CB or name CG or name CD or name OE1 \ or name OE2 or name H or name HA )) or resid 304 through 383 or (resid 384 and ( \ name N or name CA or name C or name O or name CB or name H or name HA )) or resi \ d 385 through 407 or (resid 408 and (name N or name CA or name C or name O or na \ me CB or name H or name HA )) or resid 409 through 425 or resid 1101)) } ncs_group { reference = chain 'D' selection = chain 'E' selection = chain 'F' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.250 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: 0.240 Extract box with map and model: 0.500 Check model and map are aligned: 0.100 Set scattering table: 0.130 Process input model: 32.510 Find NCS groups from input model: 0.480 Set up NCS constraints: 0.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.840 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 37.100 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8337 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 : 0.006 0.064 7120 Z= 0.422 Angle : 0.713 10.666 9701 Z= 0.375 Chirality : 0.067 1.437 1075 Planarity : 0.006 0.103 1257 Dihedral : 14.486 115.542 2697 Min Nonbonded Distance : 2.199 Molprobity Statistics. All-atom Clashscore : 3.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.69 % Favored : 96.31 % Rotamer: Outliers : 0.00 % Allowed : 0.14 % Favored : 99.86 % Cbeta Deviations : 0.13 % 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: -1.15 (0.28), residues: 868 helix: -0.33 (0.29), residues: 300 sheet: -0.41 (0.44), residues: 148 loop : -1.13 (0.30), residues: 420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP B 146 HIS 0.006 0.001 HIS B 322 PHE 0.015 0.002 PHE B 172 TYR 0.008 0.001 TYR A 154 ARG 0.011 0.001 ARG B 389 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 408 is missing expected H atoms. Skipping. Residue LYS 422 is missing expected H atoms. Skipping. Residue LYS 35 is missing expected H atoms. Skipping. Residue SER 405 is missing expected H atoms. Skipping. Residue LYS 422 is missing expected H atoms. Skipping. Evaluate side-chains 69 residues out of total 708 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 69 time to evaluate : 1.089 Fit side-chains revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 69 average time/residue: 0.5501 time to fit residues: 48.6883 Evaluate side-chains 58 residues out of total 708 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 58 time to evaluate : 1.093 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 72 optimal weight: 4.9990 chunk 65 optimal weight: 4.9990 chunk 36 optimal weight: 2.9990 chunk 22 optimal weight: 2.9990 chunk 43 optimal weight: 0.8980 chunk 34 optimal weight: 3.9990 chunk 67 optimal weight: 3.9990 chunk 26 optimal weight: 3.9990 chunk 40 optimal weight: 4.9990 chunk 50 optimal weight: 1.9990 chunk 78 optimal weight: 3.9990 overall best weight: 2.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2900 r_free = 0.2900 target = 0.093732 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.2683 r_free = 0.2683 target = 0.079105 restraints weight = 26859.712| |-----------------------------------------------------------------------------| r_work (start): 0.2688 rms_B_bonded: 1.61 r_work: 0.2583 rms_B_bonded: 1.97 restraints_weight: 0.5000 r_work: 0.2465 rms_B_bonded: 3.35 restraints_weight: 0.2500 r_work (final): 0.2465 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8493 moved from start: 0.0583 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.039 7120 Z= 0.329 Angle : 0.650 10.613 9701 Z= 0.329 Chirality : 0.064 1.375 1075 Planarity : 0.006 0.076 1257 Dihedral : 9.116 102.550 1167 Min Nonbonded Distance : 2.406 Molprobity Statistics. All-atom Clashscore : 3.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.88 % Favored : 97.12 % Rotamer: Outliers : 0.57 % Allowed : 2.72 % Favored : 96.71 % Cbeta Deviations : 0.13 % 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: -0.93 (0.28), residues: 868 helix: 0.28 (0.29), residues: 300 sheet: -0.88 (0.40), residues: 164 loop : -1.11 (0.31), residues: 404 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP B 146 HIS 0.006 0.001 HIS B 322 PHE 0.019 0.001 PHE B 219 TYR 0.019 0.001 TYR B 154 ARG 0.003 0.000 ARG A 208 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 408 is missing expected H atoms. Skipping. Residue LYS 422 is missing expected H atoms. Skipping. Residue LYS 35 is missing expected H atoms. Skipping. Residue SER 405 is missing expected H atoms. Skipping. Residue LYS 422 is missing expected H atoms. Skipping. Evaluate side-chains 68 residues out of total 708 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 64 time to evaluate : 1.050 Fit side-chains revert: symmetry clash REVERT: B 373 GLU cc_start: 0.8951 (mm-30) cc_final: 0.8730 (mm-30) outliers start: 4 outliers final: 4 residues processed: 66 average time/residue: 0.5683 time to fit residues: 47.5279 Evaluate side-chains 65 residues out of total 708 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 61 time to evaluate : 1.125 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 183 VAL Chi-restraints excluded: chain B residue 235 ASP Chi-restraints excluded: chain B residue 342 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 44 optimal weight: 2.9990 chunk 65 optimal weight: 4.9990 chunk 47 optimal weight: 3.9990 chunk 59 optimal weight: 2.9990 chunk 12 optimal weight: 4.9990 chunk 25 optimal weight: 1.9990 chunk 46 optimal weight: 0.7980 chunk 54 optimal weight: 0.5980 chunk 50 optimal weight: 0.7980 chunk 62 optimal weight: 0.9980 chunk 27 optimal weight: 3.9990 overall best weight: 1.0382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2925 r_free = 0.2925 target = 0.095698 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.2704 r_free = 0.2704 target = 0.080477 restraints weight = 27121.219| |-----------------------------------------------------------------------------| r_work (start): 0.2715 rms_B_bonded: 1.72 r_work: 0.2614 rms_B_bonded: 2.03 restraints_weight: 0.5000 r_work: 0.2497 rms_B_bonded: 3.43 restraints_weight: 0.2500 r_work (final): 0.2497 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8331 moved from start: 0.0909 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 7120 Z= 0.172 Angle : 0.573 10.501 9701 Z= 0.286 Chirality : 0.061 1.355 1075 Planarity : 0.005 0.060 1257 Dihedral : 8.401 100.701 1167 Min Nonbonded Distance : 2.459 Molprobity Statistics. All-atom Clashscore : 2.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.76 % Favored : 97.24 % Rotamer: Outliers : 0.43 % Allowed : 4.58 % Favored : 94.99 % Cbeta Deviations : 0.13 % 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: -0.66 (0.28), residues: 868 helix: 0.70 (0.30), residues: 304 sheet: -0.99 (0.39), residues: 164 loop : -1.02 (0.31), residues: 400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 146 HIS 0.005 0.001 HIS B 322 PHE 0.010 0.001 PHE B 219 TYR 0.017 0.001 TYR B 154 ARG 0.002 0.000 ARG A 355 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 408 is missing expected H atoms. Skipping. Residue LYS 422 is missing expected H atoms. Skipping. Residue LYS 35 is missing expected H atoms. Skipping. Residue SER 405 is missing expected H atoms. Skipping. Residue LYS 422 is missing expected H atoms. Skipping. Evaluate side-chains 67 residues out of total 708 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 64 time to evaluate : 1.037 Fit side-chains revert: symmetry clash REVERT: B 55 ASN cc_start: 0.8269 (m-40) cc_final: 0.7960 (m-40) REVERT: B 373 GLU cc_start: 0.8867 (mm-30) cc_final: 0.8549 (mm-30) outliers start: 3 outliers final: 3 residues processed: 65 average time/residue: 0.5255 time to fit residues: 43.7181 Evaluate side-chains 66 residues out of total 708 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 63 time to evaluate : 1.069 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 183 VAL Chi-restraints excluded: chain B residue 235 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 74 optimal weight: 3.9990 chunk 67 optimal weight: 0.6980 chunk 82 optimal weight: 5.9990 chunk 54 optimal weight: 4.9990 chunk 40 optimal weight: 0.0570 chunk 68 optimal weight: 3.9990 chunk 46 optimal weight: 2.9990 chunk 61 optimal weight: 5.9990 chunk 9 optimal weight: 2.9990 chunk 28 optimal weight: 0.0770 chunk 70 optimal weight: 0.4980 overall best weight: 0.8658 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 393 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2937 r_free = 0.2937 target = 0.096482 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2714 r_free = 0.2714 target = 0.081311 restraints weight = 26313.103| |-----------------------------------------------------------------------------| r_work (start): 0.2756 rms_B_bonded: 1.68 r_work: 0.2664 rms_B_bonded: 1.94 restraints_weight: 0.5000 r_work: 0.2550 rms_B_bonded: 3.30 restraints_weight: 0.2500 r_work (final): 0.2550 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8305 moved from start: 0.1171 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 7120 Z= 0.160 Angle : 0.547 10.745 9701 Z= 0.270 Chirality : 0.061 1.366 1075 Planarity : 0.004 0.053 1257 Dihedral : 7.916 98.131 1167 Min Nonbonded Distance : 2.482 Molprobity Statistics. All-atom Clashscore : 2.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.00 % Favored : 97.00 % Rotamer: Outliers : 0.43 % Allowed : 6.01 % Favored : 93.56 % 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 (0.29), residues: 868 helix: 1.11 (0.30), residues: 304 sheet: -1.09 (0.39), residues: 164 loop : -0.89 (0.32), residues: 400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 146 HIS 0.005 0.001 HIS B 322 PHE 0.011 0.001 PHE B 219 TYR 0.017 0.001 TYR B 154 ARG 0.001 0.000 ARG B 351 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 408 is missing expected H atoms. Skipping. Residue LYS 422 is missing expected H atoms. Skipping. Residue LYS 35 is missing expected H atoms. Skipping. Residue SER 405 is missing expected H atoms. Skipping. Residue LYS 422 is missing expected H atoms. Skipping. Evaluate side-chains 68 residues out of total 708 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 65 time to evaluate : 1.106 Fit side-chains revert: symmetry clash REVERT: B 28 GLU cc_start: 0.7913 (tt0) cc_final: 0.7130 (mt-10) REVERT: B 55 ASN cc_start: 0.8096 (m-40) cc_final: 0.7837 (m-40) REVERT: B 373 GLU cc_start: 0.8818 (mm-30) cc_final: 0.8471 (mm-30) outliers start: 3 outliers final: 2 residues processed: 66 average time/residue: 0.5157 time to fit residues: 44.1610 Evaluate side-chains 66 residues out of total 708 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 64 time to evaluate : 1.360 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 235 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 43 optimal weight: 2.9990 chunk 62 optimal weight: 4.9990 chunk 59 optimal weight: 3.9990 chunk 53 optimal weight: 0.0070 chunk 71 optimal weight: 4.9990 chunk 55 optimal weight: 0.9980 chunk 20 optimal weight: 5.9990 chunk 78 optimal weight: 0.6980 chunk 42 optimal weight: 3.9990 chunk 46 optimal weight: 0.5980 chunk 30 optimal weight: 4.9990 overall best weight: 1.0600 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2944 r_free = 0.2944 target = 0.096956 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2719 r_free = 0.2719 target = 0.081591 restraints weight = 26345.720| |-----------------------------------------------------------------------------| r_work (start): 0.2725 rms_B_bonded: 1.70 r_work: 0.2630 rms_B_bonded: 1.98 restraints_weight: 0.5000 r_work: 0.2516 rms_B_bonded: 3.34 restraints_weight: 0.2500 r_work (final): 0.2516 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8299 moved from start: 0.1265 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 7120 Z= 0.169 Angle : 0.542 10.725 9701 Z= 0.267 Chirality : 0.061 1.375 1075 Planarity : 0.004 0.053 1257 Dihedral : 7.719 95.946 1167 Min Nonbonded Distance : 2.461 Molprobity Statistics. All-atom Clashscore : 3.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.88 % Favored : 97.12 % Rotamer: Outliers : 0.86 % Allowed : 6.58 % Favored : 92.56 % 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: -0.29 (0.29), residues: 868 helix: 1.16 (0.30), residues: 308 sheet: -1.10 (0.39), residues: 164 loop : -0.80 (0.32), residues: 396 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 146 HIS 0.005 0.001 HIS B 322 PHE 0.009 0.001 PHE B 172 TYR 0.015 0.001 TYR B 154 ARG 0.001 0.000 ARG B 22 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 408 is missing expected H atoms. Skipping. Residue LYS 422 is missing expected H atoms. Skipping. Residue LYS 35 is missing expected H atoms. Skipping. Residue SER 405 is missing expected H atoms. Skipping. Residue LYS 422 is missing expected H atoms. Skipping. Evaluate side-chains 72 residues out of total 708 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 66 time to evaluate : 1.054 Fit side-chains revert: symmetry clash REVERT: B 28 GLU cc_start: 0.7941 (tt0) cc_final: 0.7174 (mt-10) REVERT: B 55 ASN cc_start: 0.8080 (m-40) cc_final: 0.7835 (m-40) REVERT: B 334 GLU cc_start: 0.7979 (mt-10) cc_final: 0.7775 (mt-10) REVERT: B 373 GLU cc_start: 0.8843 (mm-30) cc_final: 0.8637 (mm-30) outliers start: 6 outliers final: 3 residues processed: 68 average time/residue: 0.5469 time to fit residues: 47.8849 Evaluate side-chains 66 residues out of total 708 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 63 time to evaluate : 1.287 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 235 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 79 optimal weight: 3.9990 chunk 50 optimal weight: 2.9990 chunk 40 optimal weight: 3.9990 chunk 22 optimal weight: 3.9990 chunk 55 optimal weight: 1.9990 chunk 47 optimal weight: 3.9990 chunk 85 optimal weight: 3.9990 chunk 65 optimal weight: 3.9990 chunk 31 optimal weight: 0.0570 chunk 74 optimal weight: 4.9990 chunk 25 optimal weight: 1.9990 overall best weight: 2.2106 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2938 r_free = 0.2938 target = 0.096355 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2713 r_free = 0.2713 target = 0.081092 restraints weight = 26455.600| |-----------------------------------------------------------------------------| r_work (start): 0.2715 rms_B_bonded: 1.68 r_work: 0.2621 rms_B_bonded: 1.95 restraints_weight: 0.5000 r_work: 0.2508 rms_B_bonded: 3.29 restraints_weight: 0.2500 r_work (final): 0.2508 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8341 moved from start: 0.1222 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 7120 Z= 0.286 Angle : 0.579 10.619 9701 Z= 0.287 Chirality : 0.063 1.375 1075 Planarity : 0.005 0.054 1257 Dihedral : 7.865 89.772 1167 Min Nonbonded Distance : 2.429 Molprobity Statistics. All-atom Clashscore : 3.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.34 % Favored : 96.66 % Rotamer: Outliers : 0.86 % Allowed : 7.87 % Favored : 91.27 % 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: -0.35 (0.29), residues: 868 helix: 1.17 (0.30), residues: 304 sheet: -1.13 (0.39), residues: 164 loop : -0.88 (0.32), residues: 400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP B 146 HIS 0.006 0.001 HIS B 322 PHE 0.014 0.001 PHE B 219 TYR 0.013 0.001 TYR B 154 ARG 0.002 0.000 ARG B 201 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 408 is missing expected H atoms. Skipping. Residue LYS 422 is missing expected H atoms. Skipping. Residue LYS 35 is missing expected H atoms. Skipping. Residue SER 405 is missing expected H atoms. Skipping. Residue LYS 422 is missing expected H atoms. Skipping. Evaluate side-chains 67 residues out of total 708 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 61 time to evaluate : 1.117 Fit side-chains revert: symmetry clash REVERT: B 28 GLU cc_start: 0.7971 (tt0) cc_final: 0.7191 (mt-10) REVERT: B 55 ASN cc_start: 0.8127 (m-40) cc_final: 0.7864 (m-40) outliers start: 6 outliers final: 4 residues processed: 64 average time/residue: 0.5244 time to fit residues: 43.6022 Evaluate side-chains 65 residues out of total 708 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 61 time to evaluate : 1.241 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 ASP Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 235 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 81 optimal weight: 3.9990 chunk 12 optimal weight: 1.9990 chunk 53 optimal weight: 0.6980 chunk 80 optimal weight: 0.8980 chunk 64 optimal weight: 0.9990 chunk 13 optimal weight: 3.9990 chunk 32 optimal weight: 3.9990 chunk 43 optimal weight: 1.9990 chunk 85 optimal weight: 3.9990 chunk 68 optimal weight: 0.8980 chunk 57 optimal weight: 1.9990 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2945 r_free = 0.2945 target = 0.096849 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.2718 r_free = 0.2718 target = 0.081450 restraints weight = 26359.907| |-----------------------------------------------------------------------------| r_work (start): 0.2719 rms_B_bonded: 1.69 r_work: 0.2625 rms_B_bonded: 1.95 restraints_weight: 0.5000 r_work: 0.2512 rms_B_bonded: 3.31 restraints_weight: 0.2500 r_work (final): 0.2512 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8313 moved from start: 0.1326 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 7120 Z= 0.174 Angle : 0.543 10.548 9701 Z= 0.269 Chirality : 0.061 1.375 1075 Planarity : 0.004 0.051 1257 Dihedral : 7.553 90.591 1167 Min Nonbonded Distance : 2.474 Molprobity Statistics. All-atom Clashscore : 3.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.34 % Favored : 96.66 % Rotamer: Outliers : 0.57 % Allowed : 8.44 % Favored : 90.99 % 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: -0.25 (0.29), residues: 868 helix: 1.22 (0.30), residues: 308 sheet: -1.15 (0.39), residues: 164 loop : -0.77 (0.33), residues: 396 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 146 HIS 0.005 0.001 HIS B 322 PHE 0.010 0.001 PHE B 219 TYR 0.014 0.001 TYR B 154 ARG 0.001 0.000 ARG C 11 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 408 is missing expected H atoms. Skipping. Residue LYS 422 is missing expected H atoms. Skipping. Residue LYS 35 is missing expected H atoms. Skipping. Residue SER 405 is missing expected H atoms. Skipping. Residue LYS 422 is missing expected H atoms. Skipping. Evaluate side-chains 65 residues out of total 708 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 61 time to evaluate : 1.060 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 28 GLU cc_start: 0.7938 (tt0) cc_final: 0.7175 (mt-10) REVERT: B 334 GLU cc_start: 0.7955 (mt-10) cc_final: 0.7576 (mt-10) outliers start: 4 outliers final: 4 residues processed: 64 average time/residue: 0.5153 time to fit residues: 42.5541 Evaluate side-chains 64 residues out of total 708 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 60 time to evaluate : 1.032 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 235 ASP Chi-restraints excluded: chain B residue 295 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 68 optimal weight: 5.9990 chunk 17 optimal weight: 3.9990 chunk 69 optimal weight: 4.9990 chunk 23 optimal weight: 4.9990 chunk 8 optimal weight: 0.9990 chunk 75 optimal weight: 3.9990 chunk 30 optimal weight: 4.9990 chunk 28 optimal weight: 2.9990 chunk 33 optimal weight: 3.9990 chunk 76 optimal weight: 0.8980 chunk 6 optimal weight: 2.9990 overall best weight: 2.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2911 r_free = 0.2911 target = 0.094728 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2680 r_free = 0.2680 target = 0.079191 restraints weight = 26527.174| |-----------------------------------------------------------------------------| r_work (start): 0.2684 rms_B_bonded: 1.71 r_work: 0.2579 rms_B_bonded: 2.02 restraints_weight: 0.5000 r_work: 0.2461 rms_B_bonded: 3.42 restraints_weight: 0.2500 r_work (final): 0.2461 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8327 moved from start: 0.1283 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.039 7120 Z= 0.304 Angle : 0.588 10.565 9701 Z= 0.291 Chirality : 0.063 1.378 1075 Planarity : 0.005 0.053 1257 Dihedral : 7.721 84.487 1167 Min Nonbonded Distance : 2.434 Molprobity Statistics. All-atom Clashscore : 3.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.23 % Favored : 96.77 % Rotamer: Outliers : 0.57 % Allowed : 8.73 % Favored : 90.70 % 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 (0.29), residues: 868 helix: 1.11 (0.30), residues: 308 sheet: -1.16 (0.39), residues: 164 loop : -0.86 (0.32), residues: 396 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP B 146 HIS 0.006 0.001 HIS B 322 PHE 0.015 0.001 PHE B 219 TYR 0.012 0.001 TYR B 154 ARG 0.002 0.000 ARG B 22 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 408 is missing expected H atoms. Skipping. Residue LYS 422 is missing expected H atoms. Skipping. Residue LYS 35 is missing expected H atoms. Skipping. Residue SER 405 is missing expected H atoms. Skipping. Residue LYS 422 is missing expected H atoms. Skipping. Evaluate side-chains 65 residues out of total 708 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 61 time to evaluate : 1.121 Fit side-chains revert: symmetry clash REVERT: B 28 GLU cc_start: 0.7952 (tt0) cc_final: 0.7178 (mt-10) REVERT: B 55 ASN cc_start: 0.8136 (m-40) cc_final: 0.7874 (m-40) outliers start: 4 outliers final: 4 residues processed: 64 average time/residue: 0.5184 time to fit residues: 43.1177 Evaluate side-chains 64 residues out of total 708 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 60 time to evaluate : 1.250 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 235 ASP Chi-restraints excluded: chain B residue 295 LYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 83 optimal weight: 0.2980 chunk 61 optimal weight: 4.9990 chunk 8 optimal weight: 0.7980 chunk 51 optimal weight: 2.9990 chunk 58 optimal weight: 2.9990 chunk 85 optimal weight: 3.9990 chunk 18 optimal weight: 1.9990 chunk 81 optimal weight: 4.9990 chunk 25 optimal weight: 0.8980 chunk 31 optimal weight: 1.9990 chunk 63 optimal weight: 0.6980 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2946 r_free = 0.2946 target = 0.097175 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2716 r_free = 0.2716 target = 0.081511 restraints weight = 26012.282| |-----------------------------------------------------------------------------| r_work (start): 0.2708 rms_B_bonded: 1.71 r_work: 0.2614 rms_B_bonded: 1.97 restraints_weight: 0.5000 r_work: 0.2499 rms_B_bonded: 3.37 restraints_weight: 0.2500 r_work (final): 0.2499 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8300 moved from start: 0.1395 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 7120 Z= 0.168 Angle : 0.542 10.646 9701 Z= 0.268 Chirality : 0.061 1.384 1075 Planarity : 0.004 0.050 1257 Dihedral : 7.348 85.721 1167 Min Nonbonded Distance : 2.463 Molprobity Statistics. All-atom Clashscore : 3.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.23 % Favored : 96.77 % Rotamer: Outliers : 0.72 % Allowed : 8.58 % Favored : 90.70 % 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: -0.21 (0.29), residues: 868 helix: 1.27 (0.30), residues: 308 sheet: -1.17 (0.39), residues: 164 loop : -0.74 (0.33), residues: 396 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 18 HIS 0.005 0.001 HIS B 322 PHE 0.009 0.001 PHE B 172 TYR 0.013 0.001 TYR B 154 ARG 0.002 0.000 ARG C 11 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 408 is missing expected H atoms. Skipping. Residue LYS 422 is missing expected H atoms. Skipping. Residue LYS 35 is missing expected H atoms. Skipping. Residue SER 405 is missing expected H atoms. Skipping. Residue LYS 422 is missing expected H atoms. Skipping. Evaluate side-chains 67 residues out of total 708 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 62 time to evaluate : 1.055 Fit side-chains revert: symmetry clash REVERT: B 28 GLU cc_start: 0.7857 (tt0) cc_final: 0.7087 (mt-10) REVERT: B 55 ASN cc_start: 0.8072 (m-40) cc_final: 0.7844 (m-40) REVERT: B 334 GLU cc_start: 0.7927 (mt-10) cc_final: 0.7576 (mt-10) outliers start: 5 outliers final: 4 residues processed: 65 average time/residue: 0.5111 time to fit residues: 43.0673 Evaluate side-chains 66 residues out of total 708 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 62 time to evaluate : 1.197 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 235 ASP Chi-restraints excluded: chain B residue 295 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 62 optimal weight: 3.9990 chunk 47 optimal weight: 3.9990 chunk 59 optimal weight: 3.9990 chunk 63 optimal weight: 1.9990 chunk 41 optimal weight: 0.0030 chunk 37 optimal weight: 2.9990 chunk 28 optimal weight: 0.8980 chunk 6 optimal weight: 3.9990 chunk 50 optimal weight: 2.9990 chunk 18 optimal weight: 1.9990 chunk 45 optimal weight: 4.9990 overall best weight: 1.5796 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2942 r_free = 0.2942 target = 0.096733 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2718 r_free = 0.2718 target = 0.081470 restraints weight = 26425.988| |-----------------------------------------------------------------------------| r_work (start): 0.2705 rms_B_bonded: 1.69 r_work: 0.2609 rms_B_bonded: 1.96 restraints_weight: 0.5000 r_work: 0.2496 rms_B_bonded: 3.33 restraints_weight: 0.2500 r_work (final): 0.2496 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8312 moved from start: 0.1397 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 7120 Z= 0.216 Angle : 0.553 10.524 9701 Z= 0.272 Chirality : 0.061 1.365 1075 Planarity : 0.005 0.052 1257 Dihedral : 7.307 82.620 1167 Min Nonbonded Distance : 2.439 Molprobity Statistics. All-atom Clashscore : 3.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.11 % Favored : 96.89 % Rotamer: Outliers : 0.72 % Allowed : 8.58 % Favored : 90.70 % 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: -0.22 (0.29), residues: 868 helix: 1.25 (0.30), residues: 308 sheet: -1.15 (0.39), residues: 164 loop : -0.74 (0.33), residues: 396 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 146 HIS 0.005 0.001 HIS B 322 PHE 0.011 0.001 PHE B 219 TYR 0.013 0.001 TYR B 154 ARG 0.002 0.000 ARG C 11 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1736 Ramachandran restraints generated. 868 Oldfield, 0 Emsley, 868 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 408 is missing expected H atoms. Skipping. Residue LYS 422 is missing expected H atoms. Skipping. Residue LYS 35 is missing expected H atoms. Skipping. Residue SER 405 is missing expected H atoms. Skipping. Residue LYS 422 is missing expected H atoms. Skipping. Evaluate side-chains 67 residues out of total 708 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 62 time to evaluate : 1.185 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 28 GLU cc_start: 0.7869 (tt0) cc_final: 0.7121 (mt-10) REVERT: B 334 GLU cc_start: 0.7965 (mt-10) cc_final: 0.7594 (mt-10) outliers start: 5 outliers final: 5 residues processed: 66 average time/residue: 0.5498 time to fit residues: 47.4216 Evaluate side-chains 67 residues out of total 708 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 62 time to evaluate : 1.071 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 ASP Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain B residue 63 THR Chi-restraints excluded: chain B residue 235 ASP Chi-restraints excluded: chain B residue 295 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 86 random chunks: chunk 4 optimal weight: 3.9990 chunk 45 optimal weight: 4.9990 chunk 68 optimal weight: 1.9990 chunk 15 optimal weight: 0.9990 chunk 32 optimal weight: 3.9990 chunk 0 optimal weight: 1.9990 chunk 13 optimal weight: 3.9990 chunk 34 optimal weight: 1.9990 chunk 11 optimal weight: 2.9990 chunk 28 optimal weight: 0.1980 chunk 39 optimal weight: 1.9990 overall best weight: 1.4388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2939 r_free = 0.2939 target = 0.096777 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.2708 r_free = 0.2708 target = 0.081038 restraints weight = 26184.901| |-----------------------------------------------------------------------------| r_work (start): 0.2701 rms_B_bonded: 1.72 r_work: 0.2606 rms_B_bonded: 1.99 restraints_weight: 0.5000 r_work: 0.2493 rms_B_bonded: 3.35 restraints_weight: 0.2500 r_work (final): 0.2493 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8309 moved from start: 0.1441 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 7120 Z= 0.201 Angle : 0.550 10.556 9701 Z= 0.270 Chirality : 0.061 1.377 1075 Planarity : 0.004 0.052 1257 Dihedral : 7.033 76.630 1167 Min Nonbonded Distance : 2.424 Molprobity Statistics. All-atom Clashscore : 3.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.23 % Favored : 96.77 % Rotamer: Outliers : 0.72 % Allowed : 8.44 % Favored : 90.84 % 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 (0.30), residues: 868 helix: 1.28 (0.30), residues: 308 sheet: -1.15 (0.39), residues: 164 loop : -0.70 (0.33), residues: 396 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 146 HIS 0.005 0.001 HIS B 322 PHE 0.010 0.001 PHE B 219 TYR 0.013 0.001 TYR B 154 ARG 0.002 0.000 ARG C 11 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5840.10 seconds wall clock time: 103 minutes 45.73 seconds (6225.73 seconds total)