Starting phenix.real_space_refine on Thu Feb 13 22:04:46 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6xdg_22137/02_2025/6xdg_22137.cif Found real_map, /net/cci-nas-00/data/ceres_data/6xdg_22137/02_2025/6xdg_22137.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/6xdg_22137/02_2025/6xdg_22137.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6xdg_22137/02_2025/6xdg_22137.map" model { file = "/net/cci-nas-00/data/ceres_data/6xdg_22137/02_2025/6xdg_22137.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6xdg_22137/02_2025/6xdg_22137.cif" } resolution = 3.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.013 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 1514 atoms to isotropic. Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 32 5.16 5 C 5058 2.51 5 N 1320 2.21 5 O 1594 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 42 residue(s): 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib" Total number of atoms: 8004 Number of models: 1 Model: "" Number of chains: 6 Chain: "E" Number of atoms: 1542 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 194, 1536 Classifications: {'peptide': 194} Link IDs: {'PTRANS': 10, 'TRANS': 183} Conformer: "B" Number of residues, atoms: 194, 1536 Classifications: {'peptide': 194} Link IDs: {'PTRANS': 10, 'TRANS': 183} bond proxies already assigned to first conformer: 1572 Chain: "D" Number of atoms: 1640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1640 Classifications: {'peptide': 214} Link IDs: {'PCIS': 2, 'PTRANS': 9, 'TRANS': 202} Chain: "B" Number of atoms: 1603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 212, 1603 Classifications: {'peptide': 212} Link IDs: {'PCIS': 2, 'PTRANS': 10, 'TRANS': 199} Chain breaks: 1 Chain: "C" Number of atoms: 1604 Number of conformers: 1 Conformer: "" Number of residues, atoms: 212, 1604 Classifications: {'peptide': 212} Link IDs: {'PCIS': 2, 'PTRANS': 9, 'TRANS': 200} Chain breaks: 1 Chain: "A" Number of atoms: 1565 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1565 Classifications: {'peptide': 211} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 196} Chain: "F" Number of atoms: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 50 Unusual residues: {'BMA': 1, 'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" C1 MAN F 4 " occ=0.70 ... (9 atoms not shown) pdb=" O6 MAN F 4 " occ=0.70 Time building chain proxies: 5.63, per 1000 atoms: 0.70 Number of scatterers: 8004 At special positions: 0 Unit cell: (72.25, 119.85, 150.45, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 32 16.00 O 1594 8.00 N 1320 7.00 C 5058 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=10, symmetry=0 Simple disulfide: pdb=" SG CYS E 336 " - pdb=" SG CYS E 361 " distance=2.03 Simple disulfide: pdb=" SG CYS E 379 " - pdb=" SG CYS E 432 " distance=2.04 Simple disulfide: pdb=" SG CYS E 391 " - pdb=" SG CYS E 525 " distance=2.03 Simple disulfide: pdb=" SG CYS D 134 " - pdb=" SG CYS D 194 " distance=2.03 Simple disulfide: pdb=" SG CYS B 22 " - pdb=" SG CYS B 96 " distance=2.03 Simple disulfide: pdb=" SG CYS B 147 " - pdb=" SG CYS B 203 " distance=2.03 Simple disulfide: pdb=" SG CYS C 22 " - pdb=" SG CYS C 96 " distance=2.03 Simple disulfide: pdb=" SG CYS C 147 " - pdb=" SG CYS C 203 " distance=2.03 Simple disulfide: pdb=" SG CYS A 22 " - pdb=" SG CYS A 90 " distance=2.03 Simple disulfide: pdb=" SG CYS A 138 " - pdb=" SG CYS A 197 " 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 ALPHA1-6 " BMA F 3 " - " MAN F 4 " BETA1-4 " NAG F 1 " - " NAG F 2 " " NAG F 2 " - " BMA F 3 " NAG-ASN " NAG F 1 " - " ASN E 343 " Time building additional restraints: 2.16 Conformation dependent library (CDL) restraints added in 1.2 seconds 2060 Ramachandran restraints generated. 1030 Oldfield, 0 Emsley, 1030 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1920 Finding SS restraints... Secondary structure from input PDB file: 15 helices and 21 sheets defined 8.8% alpha, 30.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.03 Creating SS restraints... Processing helix chain 'E' and resid 337 through 343 Processing helix chain 'E' and resid 365 through 370 Processing helix chain 'E' and resid 383 through 389 removed outlier: 3.753A pdb=" N ASP E 389 " --> pdb=" O THR E 385 " (cutoff:3.500A) Processing helix chain 'E' and resid 405 through 410 removed outlier: 4.489A pdb=" N ARG E 408 " --> pdb=" O ASP E 405 " (cutoff:3.500A) Processing helix chain 'E' and resid 416 through 422 Processing helix chain 'D' and resid 121 through 128 Processing helix chain 'D' and resid 183 through 189 Processing helix chain 'B' and resid 28 through 32 removed outlier: 4.257A pdb=" N TYR B 32 " --> pdb=" O PHE B 29 " (cutoff:3.500A) Processing helix chain 'B' and resid 87 through 91 Processing helix chain 'B' and resid 192 through 196 removed outlier: 3.728A pdb=" N SER B 195 " --> pdb=" O PRO B 192 " (cutoff:3.500A) Processing helix chain 'C' and resid 28 through 32 removed outlier: 3.823A pdb=" N TYR C 32 " --> pdb=" O PHE C 29 " (cutoff:3.500A) Processing helix chain 'C' and resid 87 through 91 Processing helix chain 'C' and resid 192 through 196 removed outlier: 3.975A pdb=" N LEU C 196 " --> pdb=" O SER C 193 " (cutoff:3.500A) Processing helix chain 'A' and resid 125 through 130 removed outlier: 3.798A pdb=" N GLN A 130 " --> pdb=" O SER A 126 " (cutoff:3.500A) Processing helix chain 'A' and resid 185 through 192 removed outlier: 3.996A pdb=" N HIS A 192 " --> pdb=" O GLN A 188 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'E' and resid 354 through 358 removed outlier: 3.820A pdb=" N ASN E 354 " --> pdb=" O SER E 399 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N SER E 399 " --> pdb=" O ASN E 354 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N VAL E 395 " --> pdb=" O ILE E 358 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ASN E 394 " --> pdb=" O GLU E 516 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ILE E 402 " --> pdb=" O TYR E 508 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N TRP E 436 " --> pdb=" O ARG E 509 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'E' and resid 452 through 453 Processing sheet with id=AA3, first strand: chain 'D' and resid 4 through 7 removed outlier: 3.758A pdb=" N ASP D 70 " --> pdb=" O SER D 67 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'D' and resid 53 through 54 removed outlier: 6.431A pdb=" N TRP D 35 " --> pdb=" O LEU D 47 " (cutoff:3.500A) removed outlier: 4.699A pdb=" N TYR D 49 " --> pdb=" O LEU D 33 " (cutoff:3.500A) removed outlier: 6.339A pdb=" N LEU D 33 " --> pdb=" O TYR D 49 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASN D 34 " --> pdb=" O GLN D 89 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N GLN D 89 " --> pdb=" O ASN D 34 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N THR D 85 " --> pdb=" O GLN D 38 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'D' and resid 114 through 118 removed outlier: 3.513A pdb=" N SER D 114 " --> pdb=" O ASN D 137 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N VAL D 133 " --> pdb=" O PHE D 118 " (cutoff:3.500A) removed outlier: 6.167A pdb=" N TYR D 173 " --> pdb=" O ASN D 138 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N SER D 162 " --> pdb=" O SER D 176 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'D' and resid 153 through 155 removed outlier: 3.730A pdb=" N GLN D 155 " --> pdb=" O TRP D 148 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N TRP D 148 " --> pdb=" O GLN D 155 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LYS D 145 " --> pdb=" O THR D 197 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N TYR D 192 " --> pdb=" O PHE D 209 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N LYS D 207 " --> pdb=" O CYS D 194 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 3 through 6 removed outlier: 3.755A pdb=" N GLN B 3 " --> pdb=" O SER B 25 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N SER B 25 " --> pdb=" O GLN B 3 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N TYR B 80 " --> pdb=" O SER B 71 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N SER B 71 " --> pdb=" O TYR B 80 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 58 through 60 removed outlier: 6.739A pdb=" N TRP B 36 " --> pdb=" O VAL B 48 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N TYR B 50 " --> pdb=" O MET B 34 " (cutoff:3.500A) removed outlier: 6.966A pdb=" N MET B 34 " --> pdb=" O TYR B 50 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ASP B 99 " --> pdb=" O TYR B 33 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 92 through 94 removed outlier: 3.658A pdb=" N THR B 114 " --> pdb=" O TYR B 94 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 127 through 131 removed outlier: 3.738A pdb=" N SER B 127 " --> pdb=" O LYS B 150 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ALA B 143 " --> pdb=" O VAL B 191 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N SER B 187 " --> pdb=" O CYS B 147 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N VAL B 149 " --> pdb=" O LEU B 185 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LEU B 185 " --> pdb=" O VAL B 149 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N SER B 184 " --> pdb=" O ALA B 175 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N ALA B 175 " --> pdb=" O SER B 184 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N SER B 186 " --> pdb=" O PHE B 173 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 158 through 161 removed outlier: 3.717A pdb=" N THR B 158 " --> pdb=" O ASN B 206 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 3 through 6 removed outlier: 3.922A pdb=" N SER C 25 " --> pdb=" O GLN C 3 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU C 79 " --> pdb=" O CYS C 22 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 58 through 60 removed outlier: 3.578A pdb=" N TYR C 59 " --> pdb=" O VAL C 50 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N VAL C 50 " --> pdb=" O TYR C 59 " (cutoff:3.500A) removed outlier: 6.827A pdb=" N TRP C 36 " --> pdb=" O VAL C 48 " (cutoff:3.500A) removed outlier: 4.649A pdb=" N VAL C 50 " --> pdb=" O MET C 34 " (cutoff:3.500A) removed outlier: 6.906A pdb=" N MET C 34 " --> pdb=" O VAL C 50 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N VAL C 93 " --> pdb=" O GLN C 39 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 127 through 131 removed outlier: 4.472A pdb=" N SER C 127 " --> pdb=" O LYS C 150 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LYS C 150 " --> pdb=" O SER C 127 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LEU C 145 " --> pdb=" O VAL C 189 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N SER C 187 " --> pdb=" O CYS C 147 " (cutoff:3.500A) removed outlier: 6.010A pdb=" N TYR C 183 " --> pdb=" O ASP C 151 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 205 through 206 removed outlier: 3.515A pdb=" N VAL C 205 " --> pdb=" O VAL C 214 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N VAL C 214 " --> pdb=" O VAL C 205 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB6 Processing sheet with id=AB7, first strand: chain 'A' and resid 9 through 12 removed outlier: 6.737A pdb=" N VAL A 10 " --> pdb=" O THR A 108 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB7 Processing sheet with id=AB8, first strand: chain 'A' and resid 17 through 23 Processing sheet with id=AB9, first strand: chain 'A' and resid 47 through 51 removed outlier: 5.444A pdb=" N LEU A 48 " --> pdb=" O GLN A 39 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N GLN A 39 " --> pdb=" O LEU A 48 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N GLN A 40 " --> pdb=" O ASP A 87 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ASP A 87 " --> pdb=" O GLN A 40 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N SER A 92 " --> pdb=" O VAL A 100 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N VAL A 100 " --> pdb=" O SER A 92 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'A' and resid 118 through 122 removed outlier: 3.573A pdb=" N PHE A 122 " --> pdb=" O VAL A 137 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N VAL A 137 " --> pdb=" O PHE A 122 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N SER A 141 " --> pdb=" O ALA A 178 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N ALA A 178 " --> pdb=" O SER A 141 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N SER A 169 " --> pdb=" O ALA A 177 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'A' and resid 118 through 122 removed outlier: 3.573A pdb=" N PHE A 122 " --> pdb=" O VAL A 137 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N VAL A 137 " --> pdb=" O PHE A 122 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'A' and resid 158 through 159 removed outlier: 3.565A pdb=" N TRP A 152 " --> pdb=" O VAL A 159 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLN A 198 " --> pdb=" O ALA A 151 " (cutoff:3.500A) 209 hydrogen bonds defined for protein. 531 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: 2.28 Time building geometry restraints manager: 2.50 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.35: 2535 1.35 - 1.47: 2165 1.47 - 1.59: 3460 1.59 - 1.71: 0 1.71 - 1.83: 39 Bond restraints: 8199 Sorted by residual: bond pdb=" C PHE E 497 " pdb=" N GLN E 498 " ideal model delta sigma weight residual 1.329 1.293 0.035 1.60e-02 3.91e+03 4.86e+00 bond pdb=" N VAL B 176 " pdb=" CA VAL B 176 " ideal model delta sigma weight residual 1.459 1.441 0.018 1.25e-02 6.40e+03 2.15e+00 bond pdb=" C1 NAG F 1 " pdb=" O5 NAG F 1 " ideal model delta sigma weight residual 1.406 1.435 -0.029 2.00e-02 2.50e+03 2.13e+00 bond pdb=" C5 MAN F 4 " pdb=" O5 MAN F 4 " ideal model delta sigma weight residual 1.418 1.444 -0.026 2.00e-02 2.50e+03 1.65e+00 bond pdb=" CA VAL D 110 " pdb=" CB VAL D 110 " ideal model delta sigma weight residual 1.553 1.544 0.009 7.40e-03 1.83e+04 1.44e+00 ... (remaining 8194 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.62: 10805 1.62 - 3.24: 296 3.24 - 4.86: 49 4.86 - 6.49: 13 6.49 - 8.11: 8 Bond angle restraints: 11171 Sorted by residual: angle pdb=" C PHE E 497 " pdb=" N GLN E 498 " pdb=" CA GLN E 498 " ideal model delta sigma weight residual 120.49 113.22 7.27 1.42e+00 4.96e-01 2.62e+01 angle pdb=" C TYR A 51 " pdb=" N ASP A 52 " pdb=" CA ASP A 52 " ideal model delta sigma weight residual 121.54 129.53 -7.99 1.91e+00 2.74e-01 1.75e+01 angle pdb=" C VAL A 53 " pdb=" N SER A 54 " pdb=" CA SER A 54 " ideal model delta sigma weight residual 120.23 127.04 -6.81 1.67e+00 3.59e-01 1.66e+01 angle pdb=" N SER C 100 " pdb=" CA SER C 100 " pdb=" C SER C 100 " ideal model delta sigma weight residual 110.33 114.61 -4.28 1.29e+00 6.01e-01 1.10e+01 angle pdb=" N ASP A 52 " pdb=" CA ASP A 52 " pdb=" C ASP A 52 " ideal model delta sigma weight residual 110.80 117.69 -6.89 2.13e+00 2.20e-01 1.05e+01 ... (remaining 11166 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 21.95: 4633 21.95 - 43.89: 248 43.89 - 65.84: 20 65.84 - 87.78: 13 87.78 - 109.73: 4 Dihedral angle restraints: 4918 sinusoidal: 1898 harmonic: 3020 Sorted by residual: dihedral pdb=" CA CYS E 361 " pdb=" C CYS E 361 " pdb=" N VAL E 362 " pdb=" CA VAL E 362 " ideal model delta harmonic sigma weight residual 180.00 154.06 25.94 0 5.00e+00 4.00e-02 2.69e+01 dihedral pdb=" CA ASP A 52 " pdb=" C ASP A 52 " pdb=" N VAL A 53 " pdb=" CA VAL A 53 " ideal model delta harmonic sigma weight residual 180.00 154.16 25.84 0 5.00e+00 4.00e-02 2.67e+01 dihedral pdb=" CA ASP B 108 " pdb=" C ASP B 108 " pdb=" N TYR B 109 " pdb=" CA TYR B 109 " ideal model delta harmonic sigma weight residual -180.00 -154.24 -25.76 0 5.00e+00 4.00e-02 2.66e+01 ... (remaining 4915 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.081: 1150 0.081 - 0.162: 109 0.162 - 0.244: 0 0.244 - 0.325: 2 0.325 - 0.406: 1 Chirality restraints: 1262 Sorted by residual: chirality pdb=" C1 MAN F 4 " pdb=" O6 BMA F 3 " pdb=" C2 MAN F 4 " pdb=" O5 MAN F 4 " both_signs ideal model delta sigma weight residual False 2.40 1.99 0.41 2.00e-02 2.50e+03 4.12e+02 chirality pdb=" C1 BMA F 3 " pdb=" O4 NAG F 2 " pdb=" C2 BMA F 3 " pdb=" O5 BMA F 3 " both_signs ideal model delta sigma weight residual False -2.40 -2.15 -0.25 2.00e-02 2.50e+03 1.62e+02 chirality pdb=" C1 NAG F 2 " pdb=" O4 NAG F 1 " pdb=" C2 NAG F 2 " pdb=" O5 NAG F 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.54 0.14 2.00e-02 2.50e+03 4.76e+01 ... (remaining 1259 not shown) Planarity restraints: 1426 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLU C 155 " 0.028 5.00e-02 4.00e+02 4.22e-02 2.84e+00 pdb=" N PRO C 156 " -0.073 5.00e-02 4.00e+02 pdb=" CA PRO C 156 " 0.024 5.00e-02 4.00e+02 pdb=" CD PRO C 156 " 0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB TRP B 110 " -0.016 2.00e-02 2.50e+03 9.78e-03 2.39e+00 pdb=" CG TRP B 110 " 0.025 2.00e-02 2.50e+03 pdb=" CD1 TRP B 110 " -0.002 2.00e-02 2.50e+03 pdb=" CD2 TRP B 110 " -0.000 2.00e-02 2.50e+03 pdb=" NE1 TRP B 110 " -0.002 2.00e-02 2.50e+03 pdb=" CE2 TRP B 110 " -0.003 2.00e-02 2.50e+03 pdb=" CE3 TRP B 110 " 0.002 2.00e-02 2.50e+03 pdb=" CZ2 TRP B 110 " -0.003 2.00e-02 2.50e+03 pdb=" CZ3 TRP B 110 " 0.001 2.00e-02 2.50e+03 pdb=" CH2 TRP B 110 " -0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C LYS E 462 " 0.024 5.00e-02 4.00e+02 3.57e-02 2.04e+00 pdb=" N PRO E 463 " -0.062 5.00e-02 4.00e+02 pdb=" CA PRO E 463 " 0.018 5.00e-02 4.00e+02 pdb=" CD PRO E 463 " 0.020 5.00e-02 4.00e+02 ... (remaining 1423 not shown) Histogram of nonbonded interaction distances: 2.13 - 2.68: 317 2.68 - 3.24: 8293 3.24 - 3.79: 12628 3.79 - 4.35: 16251 4.35 - 4.90: 25992 Nonbonded interactions: 63481 Sorted by model distance: nonbonded pdb=" OG SER D 121 " pdb=" O PRO B 130 " model vdw 2.127 3.040 nonbonded pdb=" O PRO C 130 " pdb=" OG SER A 125 " model vdw 2.135 3.040 nonbonded pdb=" O TYR D 186 " pdb=" OH TYR D 192 " model vdw 2.140 3.040 nonbonded pdb=" OG SER D 7 " pdb=" OG1 THR D 22 " model vdw 2.157 3.040 nonbonded pdb=" OD1 ASP A 142 " pdb=" NE2 GLN A 171 " model vdw 2.171 3.120 ... (remaining 63476 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 'B' and (resid 1 through 10 or resid 12 or resid 14 through 15 or resid 1 \ 7 through 30 or resid 32 or resid 34 or resid 36 or resid 38 through 48 or resid \ 51 or resid 53 or resid 55 through 56 or resid 59 through 74 or resid 76 or res \ id 79 through 87 or resid 89 through 97 or resid 109 through 220)) selection = (chain 'C' and (resid 1 through 10 or resid 12 or resid 14 through 15 or resid 1 \ 7 through 30 or resid 32 or resid 34 or resid 36 or resid 38 through 48 or resid \ 51 or resid 53 or resid 55 through 56 or resid 59 through 74 or resid 76 or res \ id 79 through 87 or resid 89 through 97 or resid 109 through 220)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue 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: 1.240 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.050 Construct map_model_manager: 0.000 Extract box with map and model: 0.320 Check model and map are aligned: 0.050 Set scattering table: 0.070 Process input model: 22.640 Find NCS groups from input model: 0.260 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.920 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 27.600 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7663 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 : 0.004 0.035 8199 Z= 0.267 Angle : 0.701 8.108 11171 Z= 0.375 Chirality : 0.046 0.406 1262 Planarity : 0.004 0.042 1425 Dihedral : 13.904 109.730 2968 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 19.43 Ramachandran Plot: Outliers : 0.39 % Allowed : 9.82 % Favored : 89.80 % Rotamer: Outliers : 0.00 % Allowed : 5.72 % Favored : 94.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.07 % 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: -3.87 (0.23), residues: 1030 helix: -3.19 (0.52), residues: 48 sheet: -2.30 (0.24), residues: 377 loop : -2.77 (0.23), residues: 605 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP B 110 HIS 0.003 0.001 HIS A 201 PHE 0.013 0.002 PHE C 68 TYR 0.014 0.001 TYR E 495 ARG 0.007 0.001 ARG B 98 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2060 Ramachandran restraints generated. 1030 Oldfield, 0 Emsley, 1030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2060 Ramachandran restraints generated. 1030 Oldfield, 0 Emsley, 1030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 131 residues out of total 889 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 131 time to evaluate : 0.857 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 340 GLU cc_start: 0.9165 (pp20) cc_final: 0.8961 (pp20) REVERT: E 386 LYS cc_start: 0.9132 (mptt) cc_final: 0.8812 (tptt) REVERT: E 406 GLU cc_start: 0.9390 (mt-10) cc_final: 0.8660 (mp0) REVERT: E 432 CYS cc_start: 0.7903 (t) cc_final: 0.7513 (m) REVERT: E 465 GLU cc_start: 0.7124 (tt0) cc_final: 0.6805 (tt0) REVERT: E 471 GLU cc_start: 0.8884 (tp30) cc_final: 0.8616 (tm-30) REVERT: E 515 PHE cc_start: 0.9124 (m-80) cc_final: 0.8896 (m-80) REVERT: D 93 ASN cc_start: 0.8525 (m110) cc_final: 0.8140 (t0) REVERT: D 105 GLU cc_start: 0.8472 (mt-10) cc_final: 0.8107 (pt0) REVERT: D 142 ARG cc_start: 0.8989 (tmt170) cc_final: 0.8500 (ttp80) REVERT: D 187 GLU cc_start: 0.9170 (mm-30) cc_final: 0.8841 (mm-30) REVERT: B 199 GLN cc_start: 0.8327 (mt0) cc_final: 0.8068 (tp40) REVERT: B 216 LYS cc_start: 0.9052 (ttmm) cc_final: 0.8790 (ttpp) REVERT: C 4 LEU cc_start: 0.8118 (mt) cc_final: 0.7853 (mt) REVERT: A 49 MET cc_start: 0.8318 (mmm) cc_final: 0.7818 (mmm) outliers start: 0 outliers final: 0 residues processed: 131 average time/residue: 0.2824 time to fit residues: 46.8433 Evaluate side-chains 87 residues out of total 889 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 87 time to evaluate : 0.929 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 103 random chunks: chunk 86 optimal weight: 8.9990 chunk 78 optimal weight: 8.9990 chunk 43 optimal weight: 1.9990 chunk 26 optimal weight: 9.9990 chunk 52 optimal weight: 8.9990 chunk 41 optimal weight: 2.9990 chunk 80 optimal weight: 20.0000 chunk 31 optimal weight: 5.9990 chunk 49 optimal weight: 2.9990 chunk 60 optimal weight: 5.9990 chunk 93 optimal weight: 30.0000 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 388 ASN E 474 GLN E 487 ASN D 38 GLN ** D 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 93 ASN ** D 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 189 HIS D 210 ASN ** B 82 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 178 GLN B 207 HIS C 1 GLN C 162 ASN C 199 GLN C 204 ASN ** C 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 81 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3742 r_free = 0.3742 target = 0.079466 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3062 r_free = 0.3062 target = 0.051607 restraints weight = 70097.076| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 70)----------------| | r_work = 0.3144 r_free = 0.3144 target = 0.054791 restraints weight = 24431.925| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 72)----------------| | r_work = 0.3196 r_free = 0.3196 target = 0.056777 restraints weight = 13411.596| |-----------------------------------------------------------------------------| r_work (final): 0.3075 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3083 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3083 r_free = 0.3083 target_work(ls_wunit_k1) = 0.053 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3083 r_free = 0.3083 target_work(ls_wunit_k1) = 0.053 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3083 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7855 moved from start: 0.1744 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.056 8199 Z= 0.382 Angle : 0.781 11.209 11171 Z= 0.404 Chirality : 0.047 0.171 1262 Planarity : 0.005 0.072 1425 Dihedral : 8.763 87.660 1210 Min Nonbonded Distance : 2.348 Molprobity Statistics. All-atom Clashscore : 19.49 Ramachandran Plot: Outliers : 0.29 % Allowed : 10.11 % Favored : 89.60 % Rotamer: Outliers : 2.02 % Allowed : 13.47 % Favored : 84.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.07 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.10 % 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: -3.25 (0.24), residues: 1030 helix: -2.52 (0.51), residues: 61 sheet: -1.65 (0.26), residues: 374 loop : -2.52 (0.23), residues: 595 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP B 110 HIS 0.004 0.001 HIS A 201 PHE 0.022 0.002 PHE E 400 TYR 0.018 0.002 TYR E 495 ARG 0.006 0.001 ARG B 98 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2060 Ramachandran restraints generated. 1030 Oldfield, 0 Emsley, 1030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2060 Ramachandran restraints generated. 1030 Oldfield, 0 Emsley, 1030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 122 residues out of total 889 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 105 time to evaluate : 0.968 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 386 LYS cc_start: 0.9149 (mptt) cc_final: 0.8815 (tptt) REVERT: E 406 GLU cc_start: 0.9426 (mt-10) cc_final: 0.8656 (mp0) REVERT: E 465 GLU cc_start: 0.7449 (tt0) cc_final: 0.7113 (tt0) REVERT: E 515 PHE cc_start: 0.9411 (m-80) cc_final: 0.9147 (m-80) REVERT: D 93 ASN cc_start: 0.8858 (m-40) cc_final: 0.8378 (t0) REVERT: D 105 GLU cc_start: 0.8525 (mt-10) cc_final: 0.8157 (pt0) REVERT: D 142 ARG cc_start: 0.8943 (tmt170) cc_final: 0.8534 (ttp80) REVERT: D 187 GLU cc_start: 0.9035 (mm-30) cc_final: 0.8736 (mm-30) REVERT: B 199 GLN cc_start: 0.8325 (mt0) cc_final: 0.7993 (tp40) REVERT: B 216 LYS cc_start: 0.9268 (ttmm) cc_final: 0.8820 (ttpp) REVERT: C 4 LEU cc_start: 0.8518 (mt) cc_final: 0.8296 (mt) REVERT: A 38 TYR cc_start: 0.8088 (m-80) cc_final: 0.7740 (m-80) REVERT: A 49 MET cc_start: 0.8439 (mmm) cc_final: 0.7887 (mmm) outliers start: 17 outliers final: 8 residues processed: 119 average time/residue: 0.2805 time to fit residues: 42.7185 Evaluate side-chains 93 residues out of total 889 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 85 time to evaluate : 0.968 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 379 CYS Chi-restraints excluded: chain B residue 189 VAL Chi-restraints excluded: chain C residue 28 THR Chi-restraints excluded: chain C residue 107 LEU Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 159 VAL Chi-restraints excluded: chain C residue 189 VAL Chi-restraints excluded: chain A residue 35 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 103 random chunks: chunk 71 optimal weight: 0.9990 chunk 28 optimal weight: 0.4980 chunk 33 optimal weight: 8.9990 chunk 17 optimal weight: 5.9990 chunk 44 optimal weight: 1.9990 chunk 95 optimal weight: 5.9990 chunk 1 optimal weight: 2.9990 chunk 15 optimal weight: 0.0670 chunk 68 optimal weight: 1.9990 chunk 73 optimal weight: 20.0000 chunk 36 optimal weight: 6.9990 overall best weight: 1.1124 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 189 HIS ** C 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 198 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3801 r_free = 0.3801 target = 0.082323 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3164 r_free = 0.3164 target = 0.055230 restraints weight = 50087.255| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 56)----------------| | r_work = 0.3241 r_free = 0.3241 target = 0.058258 restraints weight = 19878.420| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 65)----------------| | r_work = 0.3288 r_free = 0.3288 target = 0.060119 restraints weight = 11446.994| |-----------------------------------------------------------------------------| r_work (final): 0.3224 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3226 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3226 r_free = 0.3226 target_work(ls_wunit_k1) = 0.057 | | occupancies: max = 1.00 min = 0.41 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3225 r_free = 0.3225 target_work(ls_wunit_k1) = 0.057 | | occupancies: max = 1.00 min = 0.34 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3225 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7701 moved from start: 0.2101 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 8199 Z= 0.192 Angle : 0.687 9.370 11171 Z= 0.351 Chirality : 0.045 0.151 1262 Planarity : 0.005 0.048 1425 Dihedral : 7.831 75.526 1210 Min Nonbonded Distance : 2.351 Molprobity Statistics. All-atom Clashscore : 13.52 Ramachandran Plot: Outliers : 0.29 % Allowed : 7.39 % Favored : 92.32 % Rotamer: Outliers : 2.24 % Allowed : 14.48 % Favored : 83.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.07 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.10 % 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: -2.61 (0.25), residues: 1030 helix: -2.49 (0.55), residues: 55 sheet: -1.25 (0.27), residues: 373 loop : -2.02 (0.24), residues: 602 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP B 161 HIS 0.004 0.001 HIS A 201 PHE 0.012 0.001 PHE E 338 TYR 0.011 0.001 TYR E 380 ARG 0.004 0.000 ARG E 355 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2060 Ramachandran restraints generated. 1030 Oldfield, 0 Emsley, 1030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2060 Ramachandran restraints generated. 1030 Oldfield, 0 Emsley, 1030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 128 residues out of total 889 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 109 time to evaluate : 0.973 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 386 LYS cc_start: 0.9089 (mptt) cc_final: 0.8780 (tptt) REVERT: E 406 GLU cc_start: 0.9386 (mt-10) cc_final: 0.8608 (mp0) REVERT: E 427 ASP cc_start: 0.9250 (p0) cc_final: 0.9030 (m-30) REVERT: E 432 CYS cc_start: 0.7363 (m) cc_final: 0.7147 (m) REVERT: E 465 GLU cc_start: 0.7312 (tt0) cc_final: 0.6945 (tt0) REVERT: E 515 PHE cc_start: 0.9409 (m-80) cc_final: 0.8555 (m-80) REVERT: D 93 ASN cc_start: 0.8771 (m-40) cc_final: 0.8294 (t0) REVERT: D 105 GLU cc_start: 0.8543 (mt-10) cc_final: 0.8150 (pt0) REVERT: D 142 ARG cc_start: 0.8868 (tmt170) cc_final: 0.8443 (ttp80) REVERT: B 32 TYR cc_start: 0.8372 (m-80) cc_final: 0.8074 (m-80) REVERT: B 34 MET cc_start: 0.7970 (mmm) cc_final: 0.7616 (mmm) REVERT: B 199 GLN cc_start: 0.8405 (mt0) cc_final: 0.8088 (tp40) REVERT: B 216 LYS cc_start: 0.9161 (ttmm) cc_final: 0.8699 (ttpp) REVERT: C 87 ARG cc_start: 0.8572 (mtm-85) cc_final: 0.8064 (mtm180) REVERT: A 38 TYR cc_start: 0.8048 (m-80) cc_final: 0.7770 (m-80) REVERT: A 49 MET cc_start: 0.8433 (mmm) cc_final: 0.7895 (mmm) outliers start: 19 outliers final: 14 residues processed: 124 average time/residue: 0.2596 time to fit residues: 41.5819 Evaluate side-chains 104 residues out of total 889 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 90 time to evaluate : 0.946 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 379 CYS Chi-restraints excluded: chain E residue 510 VAL Chi-restraints excluded: chain D residue 94 LEU Chi-restraints excluded: chain D residue 102 THR Chi-restraints excluded: chain D residue 163 VAL Chi-restraints excluded: chain D residue 196 VAL Chi-restraints excluded: chain B residue 105 VAL Chi-restraints excluded: chain B residue 145 LEU Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 189 VAL Chi-restraints excluded: chain C residue 107 LEU Chi-restraints excluded: chain C residue 189 VAL Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain A residue 35 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 103 random chunks: chunk 1 optimal weight: 2.9990 chunk 88 optimal weight: 4.9990 chunk 51 optimal weight: 0.9990 chunk 48 optimal weight: 2.9990 chunk 77 optimal weight: 7.9990 chunk 55 optimal weight: 9.9990 chunk 39 optimal weight: 3.9990 chunk 40 optimal weight: 4.9990 chunk 44 optimal weight: 6.9990 chunk 66 optimal weight: 2.9990 chunk 100 optimal weight: 8.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 189 HIS ** C 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3772 r_free = 0.3772 target = 0.080730 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3091 r_free = 0.3091 target = 0.052503 restraints weight = 79101.893| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 57)----------------| | r_work = 0.3182 r_free = 0.3182 target = 0.055987 restraints weight = 24565.953| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 52)----------------| | r_work = 0.3237 r_free = 0.3237 target = 0.058112 restraints weight = 12842.071| |-----------------------------------------------------------------------------| r_work (final): 0.3171 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3172 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3172 r_free = 0.3172 target_work(ls_wunit_k1) = 0.055 | | occupancies: max = 1.00 min = 0.34 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3172 r_free = 0.3172 target_work(ls_wunit_k1) = 0.055 | | occupancies: max = 1.00 min = 0.18 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3172 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7785 moved from start: 0.2350 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 8199 Z= 0.285 Angle : 0.707 12.160 11171 Z= 0.358 Chirality : 0.045 0.144 1262 Planarity : 0.005 0.071 1425 Dihedral : 7.245 64.801 1210 Min Nonbonded Distance : 2.354 Molprobity Statistics. All-atom Clashscore : 16.76 Ramachandran Plot: Outliers : 0.19 % Allowed : 9.33 % Favored : 90.48 % Rotamer: Outliers : 2.58 % Allowed : 16.05 % Favored : 81.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.07 % 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: -2.41 (0.26), residues: 1030 helix: -2.24 (0.58), residues: 55 sheet: -1.02 (0.27), residues: 391 loop : -1.98 (0.25), residues: 584 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP B 110 HIS 0.004 0.001 HIS A 201 PHE 0.028 0.002 PHE C 29 TYR 0.027 0.002 TYR E 495 ARG 0.011 0.001 ARG B 98 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2060 Ramachandran restraints generated. 1030 Oldfield, 0 Emsley, 1030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2060 Ramachandran restraints generated. 1030 Oldfield, 0 Emsley, 1030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 120 residues out of total 889 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 98 time to evaluate : 0.966 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 386 LYS cc_start: 0.9090 (mptt) cc_final: 0.8776 (tptt) REVERT: E 390 LEU cc_start: 0.6814 (tp) cc_final: 0.6600 (tt) REVERT: E 406 GLU cc_start: 0.9445 (mt-10) cc_final: 0.8621 (mp0) REVERT: E 424 LYS cc_start: 0.8953 (tptm) cc_final: 0.8713 (mptm) REVERT: E 465 GLU cc_start: 0.7343 (tt0) cc_final: 0.7027 (tt0) REVERT: E 515 PHE cc_start: 0.9331 (m-80) cc_final: 0.8418 (m-80) REVERT: D 4 MET cc_start: 0.8134 (mmm) cc_final: 0.7851 (mmm) REVERT: D 93 ASN cc_start: 0.8816 (m-40) cc_final: 0.8351 (t0) REVERT: D 105 GLU cc_start: 0.8500 (mt-10) cc_final: 0.7796 (mp0) REVERT: D 142 ARG cc_start: 0.8867 (tmt170) cc_final: 0.8393 (ttp80) REVERT: B 34 MET cc_start: 0.8131 (mmm) cc_final: 0.7650 (mmm) REVERT: B 62 ASP cc_start: 0.8595 (t0) cc_final: 0.8341 (t0) REVERT: B 199 GLN cc_start: 0.8431 (mt0) cc_final: 0.8112 (tp40) REVERT: B 206 ASN cc_start: 0.7253 (t0) cc_final: 0.6876 (t0) REVERT: B 216 LYS cc_start: 0.9184 (ttmm) cc_final: 0.8654 (ttpp) REVERT: C 147 CYS cc_start: 0.7801 (p) cc_final: 0.6548 (m) REVERT: A 38 TYR cc_start: 0.8134 (m-80) cc_final: 0.7699 (m-80) REVERT: A 49 MET cc_start: 0.8429 (mmm) cc_final: 0.7916 (mmm) outliers start: 22 outliers final: 17 residues processed: 117 average time/residue: 0.2525 time to fit residues: 38.5285 Evaluate side-chains 106 residues out of total 889 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 89 time to evaluate : 0.897 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 361 CYS Chi-restraints excluded: chain E residue 379 CYS Chi-restraints excluded: chain E residue 510 VAL Chi-restraints excluded: chain D residue 94 LEU Chi-restraints excluded: chain D residue 102 THR Chi-restraints excluded: chain D residue 163 VAL Chi-restraints excluded: chain D residue 196 VAL Chi-restraints excluded: chain B residue 49 SER Chi-restraints excluded: chain B residue 105 VAL Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 189 VAL Chi-restraints excluded: chain C residue 28 THR Chi-restraints excluded: chain C residue 107 LEU Chi-restraints excluded: chain C residue 115 LEU Chi-restraints excluded: chain C residue 159 VAL Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain A residue 35 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 103 random chunks: chunk 40 optimal weight: 8.9990 chunk 85 optimal weight: 5.9990 chunk 84 optimal weight: 0.8980 chunk 4 optimal weight: 5.9990 chunk 37 optimal weight: 0.8980 chunk 26 optimal weight: 9.9990 chunk 20 optimal weight: 9.9990 chunk 81 optimal weight: 7.9990 chunk 28 optimal weight: 6.9990 chunk 97 optimal weight: 4.9990 chunk 88 optimal weight: 6.9990 overall best weight: 3.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 481 ASN ** D 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 1 GLN ** C 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3692 r_free = 0.3692 target = 0.078610 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3028 r_free = 0.3028 target = 0.051774 restraints weight = 48604.601| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 69)----------------| | r_work = 0.3103 r_free = 0.3103 target = 0.054570 restraints weight = 19701.429| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 57)----------------| | r_work = 0.3151 r_free = 0.3151 target = 0.056320 restraints weight = 11422.983| |-----------------------------------------------------------------------------| r_work (final): 0.3087 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3089 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3089 r_free = 0.3089 target_work(ls_wunit_k1) = 0.054 | | occupancies: max = 1.00 min = 0.18 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3089 r_free = 0.3089 target_work(ls_wunit_k1) = 0.054 | | occupancies: max = 1.00 min = 0.04 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| r_final: 0.3089 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7827 moved from start: 0.2549 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.049 8199 Z= 0.350 Angle : 0.724 11.201 11171 Z= 0.373 Chirality : 0.046 0.164 1262 Planarity : 0.005 0.054 1425 Dihedral : 6.861 52.205 1210 Min Nonbonded Distance : 2.382 Molprobity Statistics. All-atom Clashscore : 17.90 Ramachandran Plot: Outliers : 0.19 % Allowed : 9.82 % Favored : 89.99 % Rotamer: Outliers : 3.37 % Allowed : 17.28 % Favored : 79.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.07 % 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: -2.38 (0.26), residues: 1030 helix: -1.96 (0.54), residues: 67 sheet: -0.96 (0.27), residues: 377 loop : -1.99 (0.25), residues: 586 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP B 110 HIS 0.003 0.001 HIS A 201 PHE 0.026 0.002 PHE E 497 TYR 0.034 0.002 TYR E 495 ARG 0.010 0.001 ARG B 98 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2060 Ramachandran restraints generated. 1030 Oldfield, 0 Emsley, 1030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2060 Ramachandran restraints generated. 1030 Oldfield, 0 Emsley, 1030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 121 residues out of total 889 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 92 time to evaluate : 0.949 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 386 LYS cc_start: 0.9102 (mptt) cc_final: 0.8772 (tptt) REVERT: E 406 GLU cc_start: 0.9442 (mt-10) cc_final: 0.8649 (mp0) REVERT: E 465 GLU cc_start: 0.7427 (tt0) cc_final: 0.6654 (tt0) REVERT: E 515 PHE cc_start: 0.9363 (m-80) cc_final: 0.8960 (m-80) REVERT: D 93 ASN cc_start: 0.8880 (m-40) cc_final: 0.8431 (t0) REVERT: D 105 GLU cc_start: 0.8520 (mt-10) cc_final: 0.7793 (mp0) REVERT: D 142 ARG cc_start: 0.8898 (tmt170) cc_final: 0.8333 (ttp80) REVERT: B 62 ASP cc_start: 0.8595 (t0) cc_final: 0.8344 (t0) REVERT: B 199 GLN cc_start: 0.8409 (mt0) cc_final: 0.8086 (tp40) REVERT: B 206 ASN cc_start: 0.7406 (t0) cc_final: 0.7042 (t0) REVERT: B 216 LYS cc_start: 0.9187 (ttmm) cc_final: 0.8678 (ttpp) REVERT: C 147 CYS cc_start: 0.7855 (p) cc_final: 0.6728 (m) REVERT: A 38 TYR cc_start: 0.8323 (m-80) cc_final: 0.7712 (m-80) REVERT: A 49 MET cc_start: 0.8413 (mmm) cc_final: 0.7906 (mmm) outliers start: 29 outliers final: 24 residues processed: 116 average time/residue: 0.2597 time to fit residues: 39.4109 Evaluate side-chains 109 residues out of total 889 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 85 time to evaluate : 0.901 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 361 CYS Chi-restraints excluded: chain E residue 362 VAL Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 510 VAL Chi-restraints excluded: chain D residue 94 LEU Chi-restraints excluded: chain D residue 102 THR Chi-restraints excluded: chain D residue 163 VAL Chi-restraints excluded: chain D residue 196 VAL Chi-restraints excluded: chain B residue 21 SER Chi-restraints excluded: chain B residue 49 SER Chi-restraints excluded: chain B residue 98 ARG Chi-restraints excluded: chain B residue 105 VAL Chi-restraints excluded: chain B residue 145 LEU Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 189 VAL Chi-restraints excluded: chain C residue 28 THR Chi-restraints excluded: chain C residue 107 LEU Chi-restraints excluded: chain C residue 115 LEU Chi-restraints excluded: chain C residue 159 VAL Chi-restraints excluded: chain C residue 191 VAL Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain A residue 35 VAL Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain A residue 165 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 103 random chunks: chunk 81 optimal weight: 7.9990 chunk 19 optimal weight: 7.9990 chunk 15 optimal weight: 0.4980 chunk 10 optimal weight: 3.9990 chunk 3 optimal weight: 1.9990 chunk 99 optimal weight: 5.9990 chunk 36 optimal weight: 7.9990 chunk 7 optimal weight: 4.9990 chunk 88 optimal weight: 10.0000 chunk 97 optimal weight: 7.9990 chunk 67 optimal weight: 9.9990 overall best weight: 3.4988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3691 r_free = 0.3691 target = 0.078514 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.3036 r_free = 0.3036 target = 0.052090 restraints weight = 42424.019| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 69)----------------| | r_work = 0.3107 r_free = 0.3107 target = 0.054683 restraints weight = 18352.357| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 55)----------------| | r_work = 0.3152 r_free = 0.3152 target = 0.056327 restraints weight = 10959.276| |-----------------------------------------------------------------------------| r_work (final): 0.3090 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3091 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3091 r_free = 0.3091 target_work(ls_wunit_k1) = 0.054 | | occupancies: max = 1.00 min = 0.04 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3091 r_free = 0.3091 target_work(ls_wunit_k1) = 0.054 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| r_final: 0.3091 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7717 moved from start: 0.2756 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 8199 Z= 0.329 Angle : 0.712 9.538 11171 Z= 0.367 Chirality : 0.045 0.163 1262 Planarity : 0.005 0.073 1425 Dihedral : 6.476 40.986 1210 Min Nonbonded Distance : 2.426 Molprobity Statistics. All-atom Clashscore : 18.11 Ramachandran Plot: Outliers : 0.29 % Allowed : 9.91 % Favored : 89.80 % Rotamer: Outliers : 3.37 % Allowed : 19.19 % Favored : 77.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.07 % 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: -2.28 (0.26), residues: 1030 helix: -1.99 (0.57), residues: 61 sheet: -1.02 (0.27), residues: 382 loop : -1.81 (0.26), residues: 587 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP B 110 HIS 0.004 0.001 HIS A 201 PHE 0.022 0.002 PHE E 497 TYR 0.029 0.002 TYR E 495 ARG 0.009 0.001 ARG B 98 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2060 Ramachandran restraints generated. 1030 Oldfield, 0 Emsley, 1030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2060 Ramachandran restraints generated. 1030 Oldfield, 0 Emsley, 1030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 119 residues out of total 889 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 90 time to evaluate : 0.978 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 386 LYS cc_start: 0.9089 (mptt) cc_final: 0.8750 (tptt) REVERT: E 406 GLU cc_start: 0.9459 (mt-10) cc_final: 0.8674 (mp0) REVERT: E 515 PHE cc_start: 0.9429 (m-80) cc_final: 0.9028 (m-80) REVERT: D 93 ASN cc_start: 0.8860 (m-40) cc_final: 0.8347 (t0) REVERT: D 105 GLU cc_start: 0.8486 (mt-10) cc_final: 0.7770 (mp0) REVERT: D 142 ARG cc_start: 0.8795 (tmt170) cc_final: 0.8298 (ttp80) REVERT: B 62 ASP cc_start: 0.8570 (t0) cc_final: 0.8327 (t0) REVERT: B 199 GLN cc_start: 0.8378 (mt0) cc_final: 0.8072 (tp40) REVERT: B 206 ASN cc_start: 0.7274 (t0) cc_final: 0.6939 (t0) REVERT: B 216 LYS cc_start: 0.9100 (ttmm) cc_final: 0.8554 (ttpp) REVERT: C 147 CYS cc_start: 0.7864 (p) cc_final: 0.6779 (m) REVERT: A 38 TYR cc_start: 0.8260 (m-80) cc_final: 0.7673 (m-80) REVERT: A 49 MET cc_start: 0.8352 (mmm) cc_final: 0.7851 (mmm) outliers start: 29 outliers final: 24 residues processed: 115 average time/residue: 0.2636 time to fit residues: 39.3406 Evaluate side-chains 109 residues out of total 889 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 85 time to evaluate : 0.893 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 361 CYS Chi-restraints excluded: chain E residue 362 VAL Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 510 VAL Chi-restraints excluded: chain D residue 46 LEU Chi-restraints excluded: chain D residue 94 LEU Chi-restraints excluded: chain D residue 102 THR Chi-restraints excluded: chain D residue 163 VAL Chi-restraints excluded: chain D residue 196 VAL Chi-restraints excluded: chain B residue 21 SER Chi-restraints excluded: chain B residue 49 SER Chi-restraints excluded: chain B residue 98 ARG Chi-restraints excluded: chain B residue 105 VAL Chi-restraints excluded: chain B residue 145 LEU Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 189 VAL Chi-restraints excluded: chain C residue 28 THR Chi-restraints excluded: chain C residue 115 LEU Chi-restraints excluded: chain C residue 159 VAL Chi-restraints excluded: chain C residue 191 VAL Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain A residue 35 VAL Chi-restraints excluded: chain A residue 101 PHE Chi-restraints excluded: chain A residue 140 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 103 random chunks: chunk 16 optimal weight: 0.9990 chunk 100 optimal weight: 0.9990 chunk 84 optimal weight: 0.9990 chunk 48 optimal weight: 2.9990 chunk 9 optimal weight: 3.9990 chunk 67 optimal weight: 1.9990 chunk 31 optimal weight: 8.9990 chunk 86 optimal weight: 1.9990 chunk 76 optimal weight: 50.0000 chunk 1 optimal weight: 4.9990 chunk 66 optimal weight: 3.9990 overall best weight: 1.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3796 r_free = 0.3796 target = 0.081886 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 66)----------------| | r_work = 0.3140 r_free = 0.3140 target = 0.054158 restraints weight = 65185.812| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 65)----------------| | r_work = 0.3223 r_free = 0.3223 target = 0.057463 restraints weight = 22503.678| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 50)----------------| | r_work = 0.3275 r_free = 0.3275 target = 0.059479 restraints weight = 12186.213| |-----------------------------------------------------------------------------| r_work (final): 0.3211 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3211 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3211 r_free = 0.3211 target_work(ls_wunit_k1) = 0.057 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3211 r_free = 0.3211 target_work(ls_wunit_k1) = 0.057 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| r_final: 0.3211 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7716 moved from start: 0.2957 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 8199 Z= 0.197 Angle : 0.675 10.097 11171 Z= 0.342 Chirality : 0.045 0.163 1262 Planarity : 0.005 0.053 1425 Dihedral : 5.917 47.025 1210 Min Nonbonded Distance : 2.440 Molprobity Statistics. All-atom Clashscore : 12.96 Ramachandran Plot: Outliers : 0.29 % Allowed : 7.77 % Favored : 91.93 % Rotamer: Outliers : 2.92 % Allowed : 19.30 % Favored : 77.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.07 % 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: -1.94 (0.27), residues: 1030 helix: -1.78 (0.60), residues: 61 sheet: -0.71 (0.29), residues: 367 loop : -1.63 (0.26), residues: 602 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP B 110 HIS 0.004 0.001 HIS A 201 PHE 0.024 0.001 PHE E 497 TYR 0.021 0.001 TYR E 495 ARG 0.007 0.001 ARG B 98 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2060 Ramachandran restraints generated. 1030 Oldfield, 0 Emsley, 1030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2060 Ramachandran restraints generated. 1030 Oldfield, 0 Emsley, 1030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 124 residues out of total 889 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 99 time to evaluate : 0.952 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 406 GLU cc_start: 0.9414 (mt-10) cc_final: 0.8651 (mp0) REVERT: E 465 GLU cc_start: 0.7784 (tm-30) cc_final: 0.7317 (tt0) REVERT: E 468 ILE cc_start: 0.9287 (pt) cc_final: 0.8985 (tp) REVERT: E 515 PHE cc_start: 0.9394 (m-80) cc_final: 0.9046 (m-80) REVERT: D 4 MET cc_start: 0.8166 (mmm) cc_final: 0.7939 (mmm) REVERT: D 93 ASN cc_start: 0.8790 (m-40) cc_final: 0.8344 (t0) REVERT: D 142 ARG cc_start: 0.8756 (tmt170) cc_final: 0.8243 (ttp80) REVERT: B 62 ASP cc_start: 0.8583 (t0) cc_final: 0.8341 (t0) REVERT: B 199 GLN cc_start: 0.8410 (mt0) cc_final: 0.8116 (tp40) REVERT: B 213 LYS cc_start: 0.9317 (mtpt) cc_final: 0.8846 (tptt) REVERT: B 216 LYS cc_start: 0.9097 (ttmm) cc_final: 0.8562 (ttpp) REVERT: C 129 PHE cc_start: 0.8190 (m-10) cc_final: 0.7967 (m-10) REVERT: C 147 CYS cc_start: 0.7746 (p) cc_final: 0.6571 (m) REVERT: A 38 TYR cc_start: 0.8027 (m-80) cc_final: 0.7497 (m-80) REVERT: A 49 MET cc_start: 0.8379 (mmm) cc_final: 0.7811 (mmm) outliers start: 25 outliers final: 19 residues processed: 119 average time/residue: 0.2520 time to fit residues: 39.6417 Evaluate side-chains 111 residues out of total 889 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 92 time to evaluate : 0.897 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 361 CYS Chi-restraints excluded: chain E residue 362 VAL Chi-restraints excluded: chain E residue 379 CYS Chi-restraints excluded: chain E residue 510 VAL Chi-restraints excluded: chain D residue 94 LEU Chi-restraints excluded: chain D residue 102 THR Chi-restraints excluded: chain D residue 163 VAL Chi-restraints excluded: chain D residue 196 VAL Chi-restraints excluded: chain B residue 49 SER Chi-restraints excluded: chain B residue 105 VAL Chi-restraints excluded: chain B residue 145 LEU Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain C residue 28 THR Chi-restraints excluded: chain C residue 107 LEU Chi-restraints excluded: chain C residue 115 LEU Chi-restraints excluded: chain C residue 159 VAL Chi-restraints excluded: chain C residue 191 VAL Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain A residue 101 PHE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 103 random chunks: chunk 98 optimal weight: 10.0000 chunk 57 optimal weight: 0.9980 chunk 26 optimal weight: 0.9990 chunk 38 optimal weight: 4.9990 chunk 50 optimal weight: 0.0070 chunk 97 optimal weight: 10.0000 chunk 74 optimal weight: 0.0670 chunk 58 optimal weight: 2.9990 chunk 60 optimal weight: 7.9990 chunk 84 optimal weight: 8.9990 chunk 53 optimal weight: 6.9990 overall best weight: 1.0140 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3815 r_free = 0.3815 target = 0.082678 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3189 r_free = 0.3189 target = 0.055996 restraints weight = 43650.147| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3265 r_free = 0.3265 target = 0.058911 restraints weight = 18066.714| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 52)----------------| | r_work = 0.3309 r_free = 0.3309 target = 0.060707 restraints weight = 10596.491| |-----------------------------------------------------------------------------| r_work (final): 0.3250 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3249 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3249 r_free = 0.3249 target_work(ls_wunit_k1) = 0.058 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3249 r_free = 0.3249 target_work(ls_wunit_k1) = 0.058 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| r_final: 0.3249 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7681 moved from start: 0.3178 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 8199 Z= 0.194 Angle : 0.693 10.343 11171 Z= 0.349 Chirality : 0.045 0.189 1262 Planarity : 0.005 0.075 1425 Dihedral : 5.724 59.740 1210 Min Nonbonded Distance : 2.443 Molprobity Statistics. All-atom Clashscore : 12.45 Ramachandran Plot: Outliers : 0.19 % Allowed : 7.48 % Favored : 92.32 % Rotamer: Outliers : 3.03 % Allowed : 20.09 % Favored : 76.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.07 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.10 % 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: -1.75 (0.27), residues: 1030 helix: -1.55 (0.63), residues: 61 sheet: -0.65 (0.28), residues: 373 loop : -1.46 (0.26), residues: 596 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP E 353 HIS 0.004 0.001 HIS A 201 PHE 0.024 0.002 PHE E 497 TYR 0.030 0.001 TYR B 32 ARG 0.006 0.000 ARG B 98 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2060 Ramachandran restraints generated. 1030 Oldfield, 0 Emsley, 1030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2060 Ramachandran restraints generated. 1030 Oldfield, 0 Emsley, 1030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 126 residues out of total 889 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 100 time to evaluate : 0.917 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 406 GLU cc_start: 0.9405 (mt-10) cc_final: 0.8623 (mp0) REVERT: E 465 GLU cc_start: 0.7852 (tm-30) cc_final: 0.7264 (tt0) REVERT: E 468 ILE cc_start: 0.9305 (pt) cc_final: 0.9025 (tp) REVERT: E 515 PHE cc_start: 0.9368 (m-80) cc_final: 0.9059 (m-80) REVERT: D 4 MET cc_start: 0.8178 (mmm) cc_final: 0.7944 (mmm) REVERT: D 93 ASN cc_start: 0.8737 (m-40) cc_final: 0.8281 (t0) REVERT: D 105 GLU cc_start: 0.8444 (mt-10) cc_final: 0.7759 (mp0) REVERT: D 142 ARG cc_start: 0.8698 (tmt170) cc_final: 0.8183 (ttp80) REVERT: B 62 ASP cc_start: 0.8575 (t0) cc_final: 0.8309 (t0) REVERT: B 199 GLN cc_start: 0.8411 (mt0) cc_final: 0.8117 (tp40) REVERT: C 129 PHE cc_start: 0.8230 (m-10) cc_final: 0.7964 (m-10) REVERT: C 147 CYS cc_start: 0.7840 (p) cc_final: 0.6774 (m) REVERT: A 38 TYR cc_start: 0.7919 (m-80) cc_final: 0.7459 (m-80) REVERT: A 49 MET cc_start: 0.8354 (mmm) cc_final: 0.7804 (mmm) outliers start: 26 outliers final: 21 residues processed: 120 average time/residue: 0.2553 time to fit residues: 39.9558 Evaluate side-chains 107 residues out of total 889 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 86 time to evaluate : 0.948 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 361 CYS Chi-restraints excluded: chain E residue 362 VAL Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 379 CYS Chi-restraints excluded: chain E residue 510 VAL Chi-restraints excluded: chain D residue 94 LEU Chi-restraints excluded: chain D residue 102 THR Chi-restraints excluded: chain D residue 163 VAL Chi-restraints excluded: chain D residue 196 VAL Chi-restraints excluded: chain B residue 21 SER Chi-restraints excluded: chain B residue 49 SER Chi-restraints excluded: chain B residue 105 VAL Chi-restraints excluded: chain B residue 145 LEU Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 189 VAL Chi-restraints excluded: chain C residue 107 LEU Chi-restraints excluded: chain C residue 159 VAL Chi-restraints excluded: chain C residue 191 VAL Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain A residue 101 PHE Chi-restraints excluded: chain A residue 140 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 103 random chunks: chunk 44 optimal weight: 0.9990 chunk 98 optimal weight: 1.9990 chunk 38 optimal weight: 4.9990 chunk 74 optimal weight: 0.9990 chunk 99 optimal weight: 8.9990 chunk 9 optimal weight: 6.9990 chunk 20 optimal weight: 9.9990 chunk 72 optimal weight: 7.9990 chunk 60 optimal weight: 10.0000 chunk 55 optimal weight: 2.9990 chunk 10 optimal weight: 8.9990 overall best weight: 2.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3780 r_free = 0.3780 target = 0.080911 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 64)----------------| | r_work = 0.3149 r_free = 0.3149 target = 0.054455 restraints weight = 42952.116| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 70)----------------| | r_work = 0.3221 r_free = 0.3221 target = 0.057196 restraints weight = 18174.673| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3266 r_free = 0.3266 target = 0.058943 restraints weight = 10775.243| |-----------------------------------------------------------------------------| r_work (final): 0.3205 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3205 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3205 r_free = 0.3205 target_work(ls_wunit_k1) = 0.056 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3205 r_free = 0.3205 target_work(ls_wunit_k1) = 0.056 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| r_final: 0.3205 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7741 moved from start: 0.3302 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 8199 Z= 0.260 Angle : 0.714 10.118 11171 Z= 0.364 Chirality : 0.044 0.163 1262 Planarity : 0.005 0.051 1425 Dihedral : 5.726 57.981 1210 Min Nonbonded Distance : 2.390 Molprobity Statistics. All-atom Clashscore : 14.93 Ramachandran Plot: Outliers : 0.19 % Allowed : 8.45 % Favored : 91.35 % Rotamer: Outliers : 2.81 % Allowed : 20.65 % Favored : 76.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.07 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.10 % 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: -1.81 (0.27), residues: 1030 helix: -1.77 (0.59), residues: 64 sheet: -0.69 (0.28), residues: 382 loop : -1.49 (0.27), residues: 584 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP C 36 HIS 0.004 0.001 HIS A 201 PHE 0.033 0.002 PHE E 497 TYR 0.025 0.002 TYR A 34 ARG 0.005 0.001 ARG B 98 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2060 Ramachandran restraints generated. 1030 Oldfield, 0 Emsley, 1030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2060 Ramachandran restraints generated. 1030 Oldfield, 0 Emsley, 1030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 111 residues out of total 889 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 87 time to evaluate : 0.848 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 406 GLU cc_start: 0.9430 (mt-10) cc_final: 0.8638 (mp0) REVERT: E 468 ILE cc_start: 0.9301 (pt) cc_final: 0.9032 (tp) REVERT: D 4 MET cc_start: 0.8158 (mmm) cc_final: 0.7928 (mmm) REVERT: D 93 ASN cc_start: 0.8784 (m-40) cc_final: 0.8331 (t0) REVERT: D 105 GLU cc_start: 0.8454 (mt-10) cc_final: 0.7745 (mp0) REVERT: D 142 ARG cc_start: 0.8741 (tmt170) cc_final: 0.8211 (ttp80) REVERT: B 62 ASP cc_start: 0.8569 (t0) cc_final: 0.8297 (t0) REVERT: B 199 GLN cc_start: 0.8362 (mt0) cc_final: 0.8067 (tp40) REVERT: B 216 LYS cc_start: 0.9119 (ttmm) cc_final: 0.8575 (ttpp) REVERT: C 129 PHE cc_start: 0.8165 (m-10) cc_final: 0.7894 (m-10) REVERT: C 147 CYS cc_start: 0.7776 (p) cc_final: 0.6800 (m) REVERT: A 38 TYR cc_start: 0.8063 (m-80) cc_final: 0.7502 (m-80) REVERT: A 49 MET cc_start: 0.8368 (mmm) cc_final: 0.7844 (mmm) outliers start: 24 outliers final: 20 residues processed: 107 average time/residue: 0.2240 time to fit residues: 32.4530 Evaluate side-chains 104 residues out of total 889 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 84 time to evaluate : 0.865 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 361 CYS Chi-restraints excluded: chain E residue 362 VAL Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 379 CYS Chi-restraints excluded: chain E residue 510 VAL Chi-restraints excluded: chain D residue 94 LEU Chi-restraints excluded: chain D residue 102 THR Chi-restraints excluded: chain D residue 163 VAL Chi-restraints excluded: chain D residue 196 VAL Chi-restraints excluded: chain B residue 21 SER Chi-restraints excluded: chain B residue 49 SER Chi-restraints excluded: chain B residue 105 VAL Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 189 VAL Chi-restraints excluded: chain C residue 107 LEU Chi-restraints excluded: chain C residue 159 VAL Chi-restraints excluded: chain C residue 191 VAL Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain A residue 101 PHE Chi-restraints excluded: chain A residue 140 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 103 random chunks: chunk 100 optimal weight: 0.9990 chunk 6 optimal weight: 9.9990 chunk 95 optimal weight: 6.9990 chunk 0 optimal weight: 9.9990 chunk 88 optimal weight: 3.9990 chunk 98 optimal weight: 9.9990 chunk 68 optimal weight: 3.9990 chunk 36 optimal weight: 6.9990 chunk 7 optimal weight: 3.9990 chunk 15 optimal weight: 7.9990 chunk 33 optimal weight: 4.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3687 r_free = 0.3687 target = 0.078296 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3047 r_free = 0.3047 target = 0.052339 restraints weight = 36086.732| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 65)----------------| | r_work = 0.3112 r_free = 0.3112 target = 0.054682 restraints weight = 16987.768| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 69)----------------| | r_work = 0.3154 r_free = 0.3154 target = 0.056209 restraints weight = 10588.495| |-----------------------------------------------------------------------------| r_work (final): 0.3096 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3095 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3095 r_free = 0.3095 target_work(ls_wunit_k1) = 0.054 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3095 r_free = 0.3095 target_work(ls_wunit_k1) = 0.054 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| r_final: 0.3095 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7823 moved from start: 0.3379 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.048 8199 Z= 0.346 Angle : 0.753 9.807 11171 Z= 0.386 Chirality : 0.045 0.179 1262 Planarity : 0.005 0.077 1425 Dihedral : 5.999 59.648 1210 Min Nonbonded Distance : 2.341 Molprobity Statistics. All-atom Clashscore : 17.79 Ramachandran Plot: Outliers : 0.19 % Allowed : 10.50 % Favored : 89.31 % Rotamer: Outliers : 2.69 % Allowed : 20.76 % Favored : 76.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.07 % 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: -1.95 (0.27), residues: 1030 helix: -1.79 (0.57), residues: 64 sheet: -0.86 (0.27), residues: 391 loop : -1.53 (0.27), residues: 575 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.003 TRP C 36 HIS 0.004 0.001 HIS A 201 PHE 0.034 0.002 PHE E 497 TYR 0.035 0.002 TYR A 176 ARG 0.004 0.001 ARG B 98 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2060 Ramachandran restraints generated. 1030 Oldfield, 0 Emsley, 1030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2060 Ramachandran restraints generated. 1030 Oldfield, 0 Emsley, 1030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 108 residues out of total 889 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 85 time to evaluate : 0.922 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 386 LYS cc_start: 0.9087 (mptt) cc_final: 0.8822 (tptt) REVERT: E 406 GLU cc_start: 0.9446 (mt-10) cc_final: 0.8670 (mp0) REVERT: E 465 GLU cc_start: 0.8307 (tm-30) cc_final: 0.8002 (tm-30) REVERT: E 468 ILE cc_start: 0.9325 (pt) cc_final: 0.9054 (tp) REVERT: D 4 MET cc_start: 0.8156 (mmm) cc_final: 0.7954 (mmm) REVERT: D 93 ASN cc_start: 0.8890 (m-40) cc_final: 0.8490 (t0) REVERT: D 105 GLU cc_start: 0.8477 (mt-10) cc_final: 0.7761 (mp0) REVERT: D 142 ARG cc_start: 0.8745 (tmt170) cc_final: 0.8192 (ttp80) REVERT: B 62 ASP cc_start: 0.8573 (t0) cc_final: 0.8321 (t0) REVERT: B 199 GLN cc_start: 0.8379 (mt0) cc_final: 0.8080 (tp40) REVERT: B 216 LYS cc_start: 0.9162 (ttmm) cc_final: 0.8621 (ttpp) REVERT: C 129 PHE cc_start: 0.8189 (m-10) cc_final: 0.7913 (m-10) REVERT: C 147 CYS cc_start: 0.7846 (p) cc_final: 0.7008 (m) REVERT: A 38 TYR cc_start: 0.8163 (m-80) cc_final: 0.7544 (m-80) REVERT: A 49 MET cc_start: 0.8368 (mmm) cc_final: 0.7883 (mmm) outliers start: 23 outliers final: 19 residues processed: 104 average time/residue: 0.2190 time to fit residues: 30.9063 Evaluate side-chains 102 residues out of total 889 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 83 time to evaluate : 0.921 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 361 CYS Chi-restraints excluded: chain E residue 362 VAL Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 379 CYS Chi-restraints excluded: chain E residue 510 VAL Chi-restraints excluded: chain D residue 94 LEU Chi-restraints excluded: chain D residue 102 THR Chi-restraints excluded: chain D residue 163 VAL Chi-restraints excluded: chain D residue 196 VAL Chi-restraints excluded: chain B residue 21 SER Chi-restraints excluded: chain B residue 49 SER Chi-restraints excluded: chain B residue 105 VAL Chi-restraints excluded: chain B residue 170 VAL Chi-restraints excluded: chain B residue 189 VAL Chi-restraints excluded: chain C residue 159 VAL Chi-restraints excluded: chain C residue 191 VAL Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain A residue 101 PHE Chi-restraints excluded: chain A residue 140 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 103 random chunks: chunk 95 optimal weight: 7.9990 chunk 87 optimal weight: 3.9990 chunk 60 optimal weight: 5.9990 chunk 53 optimal weight: 8.9990 chunk 8 optimal weight: 0.0070 chunk 43 optimal weight: 0.7980 chunk 36 optimal weight: 9.9990 chunk 57 optimal weight: 5.9990 chunk 46 optimal weight: 0.9980 chunk 50 optimal weight: 2.9990 chunk 82 optimal weight: 0.1980 overall best weight: 1.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 204 ASN ** C 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3799 r_free = 0.3799 target = 0.081874 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 64)----------------| | r_work = 0.3162 r_free = 0.3162 target = 0.054800 restraints weight = 50574.602| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 58)----------------| | r_work = 0.3238 r_free = 0.3238 target = 0.057810 restraints weight = 19661.059| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 67)----------------| | r_work = 0.3287 r_free = 0.3287 target = 0.059711 restraints weight = 11249.733| |-----------------------------------------------------------------------------| r_work (final): 0.3232 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3231 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3231 r_free = 0.3231 target_work(ls_wunit_k1) = 0.057 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3231 r_free = 0.3231 target_work(ls_wunit_k1) = 0.057 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| r_final: 0.3231 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7701 moved from start: 0.3532 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 8199 Z= 0.196 Angle : 0.713 10.200 11171 Z= 0.359 Chirality : 0.045 0.192 1262 Planarity : 0.005 0.052 1425 Dihedral : 5.776 59.021 1210 Min Nonbonded Distance : 2.366 Molprobity Statistics. All-atom Clashscore : 13.03 Ramachandran Plot: Outliers : 0.19 % Allowed : 7.68 % Favored : 92.13 % Rotamer: Outliers : 2.36 % Allowed : 20.88 % Favored : 76.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 12.07 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.10 % 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: -1.68 (0.27), residues: 1030 helix: -1.74 (0.59), residues: 64 sheet: -0.60 (0.28), residues: 374 loop : -1.38 (0.27), residues: 592 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP C 36 HIS 0.005 0.001 HIS A 201 PHE 0.027 0.002 PHE E 497 TYR 0.035 0.002 TYR A 176 ARG 0.006 0.001 ARG E 408 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4383.63 seconds wall clock time: 78 minutes 56.32 seconds (4736.32 seconds total)