Starting phenix.real_space_refine on Mon Apr 28 21:37:31 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8irl_35678/04_2025/8irl_35678.cif Found real_map, /net/cci-nas-00/data/ceres_data/8irl_35678/04_2025/8irl_35678.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8irl_35678/04_2025/8irl_35678.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8irl_35678/04_2025/8irl_35678.map" model { file = "/net/cci-nas-00/data/ceres_data/8irl_35678/04_2025/8irl_35678.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8irl_35678/04_2025/8irl_35678.cif" } resolution = 2.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.004 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 52 5.16 5 C 5280 2.51 5 N 1306 2.21 5 O 1470 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5669/modules/chem_data/mon_lib" Total number of atoms: 8108 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 4026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4026 Classifications: {'peptide': 540} Link IDs: {'PCIS': 1, 'PTRANS': 22, 'TRANS': 516} Chain: "B" Number of atoms: 4026 Number of conformers: 1 Conformer: "" Number of residues, atoms: 540, 4026 Classifications: {'peptide': 540} Link IDs: {'PCIS': 1, 'PTRANS': 22, 'TRANS': 516} Chain: "C" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Time building chain proxies: 5.36, per 1000 atoms: 0.66 Number of scatterers: 8108 At special positions: 0 Unit cell: (97.865, 108.077, 102.12, 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 52 16.00 O 1470 8.00 N 1306 7.00 C 5280 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=8, symmetry=0 Simple disulfide: pdb=" SG CYS A 78 " - pdb=" SG CYS A 123 " distance=2.03 Simple disulfide: pdb=" SG CYS A 83 " - pdb=" SG CYS A 111 " distance=2.04 Simple disulfide: pdb=" SG CYS A 87 " - pdb=" SG CYS A 97 " distance=2.03 Simple disulfide: pdb=" SG CYS A 254 " - pdb=" SG CYS A 287 " distance=2.03 Simple disulfide: pdb=" SG CYS B 78 " - pdb=" SG CYS B 123 " distance=2.03 Simple disulfide: pdb=" SG CYS B 83 " - pdb=" SG CYS B 111 " distance=2.04 Simple disulfide: pdb=" SG CYS B 87 " - pdb=" SG CYS B 97 " distance=2.03 Simple disulfide: pdb=" SG CYS B 254 " - pdb=" SG CYS B 287 " 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 BETA1-4 " NAG C 1 " - " NAG C 2 " " NAG D 1 " - " NAG D 2 " NAG-ASN " NAG C 1 " - " ASN A 270 " " NAG D 1 " - " ASN B 270 " Time building additional restraints: 2.27 Conformation dependent library (CDL) restraints added in 1.2 seconds 2152 Ramachandran restraints generated. 1076 Oldfield, 0 Emsley, 1076 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1940 Finding SS restraints... Secondary structure from input PDB file: 54 helices and 6 sheets defined 67.0% alpha, 5.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.80 Creating SS restraints... Processing helix chain 'A' and resid 19 through 30 Processing helix chain 'A' and resid 31 through 37 Processing helix chain 'A' and resid 46 through 61 Processing helix chain 'A' and resid 62 through 73 removed outlier: 4.284A pdb=" N ALA A 68 " --> pdb=" O LEU A 64 " (cutoff:3.500A) Processing helix chain 'A' and resid 79 through 83 Processing helix chain 'A' and resid 93 through 97 Processing helix chain 'A' and resid 108 through 113 Processing helix chain 'A' and resid 117 through 150 Processing helix chain 'A' and resid 159 through 169 Processing helix chain 'A' and resid 172 through 176 Processing helix chain 'A' and resid 180 through 201 removed outlier: 3.508A pdb=" N ILE A 201 " --> pdb=" O PHE A 197 " (cutoff:3.500A) Processing helix chain 'A' and resid 203 through 208 Processing helix chain 'A' and resid 212 through 232 removed outlier: 4.913A pdb=" N SER A 220 " --> pdb=" O ARG A 216 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ALA A 221 " --> pdb=" O ILE A 217 " (cutoff:3.500A) Processing helix chain 'A' and resid 255 through 257 No H-bonds generated for 'chain 'A' and resid 255 through 257' Processing helix chain 'A' and resid 294 through 313 Processing helix chain 'A' and resid 317 through 330 Processing helix chain 'A' and resid 343 through 355 removed outlier: 3.883A pdb=" N LYS A 355 " --> pdb=" O ASP A 351 " (cutoff:3.500A) Processing helix chain 'A' and resid 371 through 375 removed outlier: 3.960A pdb=" N ILE A 374 " --> pdb=" O PHE A 371 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ASN A 375 " --> pdb=" O SER A 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 371 through 375' Processing helix chain 'A' and resid 376 through 405 removed outlier: 3.942A pdb=" N TRP A 380 " --> pdb=" O LYS A 376 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N TYR A 399 " --> pdb=" O THR A 395 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N SER A 400 " --> pdb=" O GLY A 396 " (cutoff:3.500A) Processing helix chain 'A' and resid 416 through 435 Processing helix chain 'A' and resid 444 through 450 removed outlier: 4.013A pdb=" N GLY A 448 " --> pdb=" O GLU A 444 " (cutoff:3.500A) Processing helix chain 'A' and resid 456 through 470 Processing helix chain 'A' and resid 472 through 477 Processing helix chain 'A' and resid 484 through 496 removed outlier: 4.083A pdb=" N LEU A 488 " --> pdb=" O VAL A 484 " (cutoff:3.500A) Processing helix chain 'A' and resid 497 through 502 removed outlier: 3.714A pdb=" N THR A 500 " --> pdb=" O LYS A 497 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N GLU A 501 " --> pdb=" O SER A 498 " (cutoff:3.500A) Processing helix chain 'A' and resid 506 through 523 Proline residue: A 512 - end of helix Proline residue: A 521 - end of helix Processing helix chain 'A' and resid 525 through 554 removed outlier: 3.918A pdb=" N GLY A 529 " --> pdb=" O SER A 525 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N TRP A 543 " --> pdb=" O VAL A 539 " (cutoff:3.500A) removed outlier: 5.300A pdb=" N ASP A 544 " --> pdb=" O LEU A 540 " (cutoff:3.500A) Processing helix chain 'B' and resid 19 through 30 Processing helix chain 'B' and resid 31 through 37 Processing helix chain 'B' and resid 46 through 61 Processing helix chain 'B' and resid 62 through 73 removed outlier: 4.289A pdb=" N ALA B 68 " --> pdb=" O LEU B 64 " (cutoff:3.500A) Processing helix chain 'B' and resid 79 through 83 Processing helix chain 'B' and resid 93 through 97 Processing helix chain 'B' and resid 108 through 113 Processing helix chain 'B' and resid 117 through 150 Processing helix chain 'B' and resid 159 through 169 Processing helix chain 'B' and resid 172 through 176 Processing helix chain 'B' and resid 180 through 201 removed outlier: 3.503A pdb=" N ILE B 201 " --> pdb=" O PHE B 197 " (cutoff:3.500A) Processing helix chain 'B' and resid 203 through 208 Processing helix chain 'B' and resid 212 through 232 removed outlier: 4.902A pdb=" N SER B 220 " --> pdb=" O ARG B 216 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N ALA B 221 " --> pdb=" O ILE B 217 " (cutoff:3.500A) Processing helix chain 'B' and resid 255 through 257 No H-bonds generated for 'chain 'B' and resid 255 through 257' Processing helix chain 'B' and resid 294 through 313 Processing helix chain 'B' and resid 317 through 330 Processing helix chain 'B' and resid 343 through 355 removed outlier: 3.869A pdb=" N LYS B 355 " --> pdb=" O ASP B 351 " (cutoff:3.500A) Processing helix chain 'B' and resid 371 through 375 removed outlier: 3.954A pdb=" N ILE B 374 " --> pdb=" O PHE B 371 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ASN B 375 " --> pdb=" O SER B 372 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 371 through 375' Processing helix chain 'B' and resid 376 through 405 removed outlier: 3.988A pdb=" N TRP B 380 " --> pdb=" O LYS B 376 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N TYR B 399 " --> pdb=" O THR B 395 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N SER B 400 " --> pdb=" O GLY B 396 " (cutoff:3.500A) Processing helix chain 'B' and resid 416 through 435 Processing helix chain 'B' and resid 444 through 450 removed outlier: 4.007A pdb=" N GLY B 448 " --> pdb=" O GLU B 444 " (cutoff:3.500A) Processing helix chain 'B' and resid 456 through 470 Processing helix chain 'B' and resid 472 through 477 Processing helix chain 'B' and resid 484 through 496 removed outlier: 4.088A pdb=" N LEU B 488 " --> pdb=" O VAL B 484 " (cutoff:3.500A) Processing helix chain 'B' and resid 497 through 502 removed outlier: 3.680A pdb=" N THR B 500 " --> pdb=" O LYS B 497 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N GLU B 501 " --> pdb=" O SER B 498 " (cutoff:3.500A) Processing helix chain 'B' and resid 506 through 523 Proline residue: B 512 - end of helix Proline residue: B 521 - end of helix Processing helix chain 'B' and resid 525 through 554 removed outlier: 3.926A pdb=" N GLY B 529 " --> pdb=" O SER B 525 " (cutoff:3.500A) removed outlier: 4.822A pdb=" N TRP B 543 " --> pdb=" O VAL B 539 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N ASP B 544 " --> pdb=" O LEU B 540 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 156 through 158 Processing sheet with id=AA2, first strand: chain 'A' and resid 241 through 244 Processing sheet with id=AA3, first strand: chain 'A' and resid 273 through 275 removed outlier: 11.871A pdb=" N ARG A 259 " --> pdb=" O THR B 267 " (cutoff:3.500A) removed outlier: 8.376A pdb=" N THR B 267 " --> pdb=" O ARG A 259 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N SER A 261 " --> pdb=" O VAL B 265 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N SER B 261 " --> pdb=" O VAL A 265 " (cutoff:3.500A) removed outlier: 8.391A pdb=" N THR A 267 " --> pdb=" O ARG B 259 " (cutoff:3.500A) removed outlier: 11.838A pdb=" N ARG B 259 " --> pdb=" O THR A 267 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 286 through 287 removed outlier: 11.871A pdb=" N ARG A 259 " --> pdb=" O THR B 267 " (cutoff:3.500A) removed outlier: 8.376A pdb=" N THR B 267 " --> pdb=" O ARG A 259 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N SER A 261 " --> pdb=" O VAL B 265 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N SER B 261 " --> pdb=" O VAL A 265 " (cutoff:3.500A) removed outlier: 8.391A pdb=" N THR A 267 " --> pdb=" O ARG B 259 " (cutoff:3.500A) removed outlier: 11.838A pdb=" N ARG B 259 " --> pdb=" O THR A 267 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 156 through 158 Processing sheet with id=AA6, first strand: chain 'B' and resid 241 through 244 504 hydrogen bonds defined for protein. 1440 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: 2.39 Time building geometry restraints manager: 2.65 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 1258 1.31 - 1.44: 2228 1.44 - 1.57: 4722 1.57 - 1.69: 2 1.69 - 1.82: 84 Bond restraints: 8294 Sorted by residual: bond pdb=" C5 NAG D 2 " pdb=" O5 NAG D 2 " ideal model delta sigma weight residual 1.413 1.537 -0.124 2.00e-02 2.50e+03 3.87e+01 bond pdb=" C5 NAG C 2 " pdb=" O5 NAG C 2 " ideal model delta sigma weight residual 1.413 1.532 -0.119 2.00e-02 2.50e+03 3.55e+01 bond pdb=" C5 NAG D 1 " pdb=" O5 NAG D 1 " ideal model delta sigma weight residual 1.413 1.529 -0.116 2.00e-02 2.50e+03 3.38e+01 bond pdb=" C5 NAG C 1 " pdb=" O5 NAG C 1 " ideal model delta sigma weight residual 1.413 1.529 -0.116 2.00e-02 2.50e+03 3.36e+01 bond pdb=" C7 NAG D 1 " pdb=" N2 NAG D 1 " ideal model delta sigma weight residual 1.346 1.453 -0.107 2.00e-02 2.50e+03 2.85e+01 ... (remaining 8289 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.58: 10890 1.58 - 3.17: 319 3.17 - 4.75: 53 4.75 - 6.33: 24 6.33 - 7.91: 4 Bond angle restraints: 11290 Sorted by residual: angle pdb=" C GLY A 485 " pdb=" N PRO A 486 " pdb=" CA PRO A 486 " ideal model delta sigma weight residual 120.38 114.94 5.44 1.03e+00 9.43e-01 2.79e+01 angle pdb=" C GLY B 485 " pdb=" N PRO B 486 " pdb=" CA PRO B 486 " ideal model delta sigma weight residual 120.38 114.96 5.42 1.03e+00 9.43e-01 2.77e+01 angle pdb=" N GLY B 485 " pdb=" CA GLY B 485 " pdb=" C GLY B 485 " ideal model delta sigma weight residual 112.34 120.25 -7.91 2.04e+00 2.40e-01 1.50e+01 angle pdb=" N GLY A 485 " pdb=" CA GLY A 485 " pdb=" C GLY A 485 " ideal model delta sigma weight residual 112.34 120.12 -7.78 2.04e+00 2.40e-01 1.46e+01 angle pdb=" C THR B 247 " pdb=" N LEU B 248 " pdb=" CA LEU B 248 " ideal model delta sigma weight residual 121.54 128.61 -7.07 1.91e+00 2.74e-01 1.37e+01 ... (remaining 11285 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 23.67: 4680 23.67 - 47.34: 192 47.34 - 71.01: 16 71.01 - 94.68: 5 94.68 - 118.35: 3 Dihedral angle restraints: 4896 sinusoidal: 1844 harmonic: 3052 Sorted by residual: dihedral pdb=" CB CYS B 254 " pdb=" SG CYS B 254 " pdb=" SG CYS B 287 " pdb=" CB CYS B 287 " ideal model delta sinusoidal sigma weight residual 93.00 162.44 -69.44 1 1.00e+01 1.00e-02 6.23e+01 dihedral pdb=" CB CYS A 254 " pdb=" SG CYS A 254 " pdb=" SG CYS A 287 " pdb=" CB CYS A 287 " ideal model delta sinusoidal sigma weight residual 93.00 162.41 -69.41 1 1.00e+01 1.00e-02 6.22e+01 dihedral pdb=" CA ASN A 235 " pdb=" C ASN A 235 " pdb=" N GLN A 236 " pdb=" CA GLN A 236 " ideal model delta harmonic sigma weight residual 180.00 -158.12 -21.88 0 5.00e+00 4.00e-02 1.91e+01 ... (remaining 4893 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.050: 1051 0.050 - 0.101: 254 0.101 - 0.151: 46 0.151 - 0.201: 1 0.201 - 0.252: 4 Chirality restraints: 1356 Sorted by residual: chirality pdb=" C5 NAG C 1 " pdb=" C4 NAG C 1 " pdb=" C6 NAG C 1 " pdb=" O5 NAG C 1 " both_signs ideal model delta sigma weight residual False -2.41 -2.66 0.25 2.00e-01 2.50e+01 1.58e+00 chirality pdb=" CB THR B 250 " pdb=" CA THR B 250 " pdb=" OG1 THR B 250 " pdb=" CG2 THR B 250 " both_signs ideal model delta sigma weight residual False 2.55 2.34 0.22 2.00e-01 2.50e+01 1.16e+00 chirality pdb=" C5 NAG C 2 " pdb=" C4 NAG C 2 " pdb=" C6 NAG C 2 " pdb=" O5 NAG C 2 " both_signs ideal model delta sigma weight residual False -2.41 -2.62 0.21 2.00e-01 2.50e+01 1.15e+00 ... (remaining 1353 not shown) Planarity restraints: 1398 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LEU A 248 " 0.017 2.00e-02 2.50e+03 3.33e-02 1.11e+01 pdb=" C LEU A 248 " -0.058 2.00e-02 2.50e+03 pdb=" O LEU A 248 " 0.021 2.00e-02 2.50e+03 pdb=" N VAL A 249 " 0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU B 248 " 0.017 2.00e-02 2.50e+03 3.32e-02 1.10e+01 pdb=" C LEU B 248 " -0.057 2.00e-02 2.50e+03 pdb=" O LEU B 248 " 0.021 2.00e-02 2.50e+03 pdb=" N VAL B 249 " 0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C PRO A 486 " -0.044 5.00e-02 4.00e+02 6.63e-02 7.03e+00 pdb=" N PRO A 487 " 0.115 5.00e-02 4.00e+02 pdb=" CA PRO A 487 " -0.033 5.00e-02 4.00e+02 pdb=" CD PRO A 487 " -0.037 5.00e-02 4.00e+02 ... (remaining 1395 not shown) Histogram of nonbonded interaction distances: 2.01 - 2.59: 31 2.59 - 3.17: 7024 3.17 - 3.75: 12140 3.75 - 4.32: 16886 4.32 - 4.90: 28488 Nonbonded interactions: 64569 Sorted by model distance: nonbonded pdb=" O VAL A 539 " pdb=" OH TYR B 309 " model vdw 2.014 3.040 nonbonded pdb=" OG SER A 268 " pdb=" OD1 ASN A 270 " model vdw 2.094 3.040 nonbonded pdb=" OG SER B 268 " pdb=" OD1 ASN B 270 " model vdw 2.131 3.040 nonbonded pdb=" OD1 ASN A 163 " pdb=" OG SER A 437 " model vdw 2.142 3.040 nonbonded pdb=" OD1 ASN B 163 " pdb=" OG SER B 437 " model vdw 2.142 3.040 ... (remaining 64564 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: 0.04 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' } ncs_group { reference = chain 'C' selection = chain 'D' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 8.700 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.350 Check model and map are aligned: 0.050 Set scattering table: 0.090 Process input model: 21.840 Find NCS groups from input model: 0.240 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:14.630 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 45.940 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8475 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 : 0.007 0.124 8306 Z= 0.338 Angle : 0.683 7.914 11318 Z= 0.372 Chirality : 0.045 0.252 1356 Planarity : 0.006 0.066 1396 Dihedral : 12.790 118.352 2932 Min Nonbonded Distance : 2.014 Molprobity Statistics. All-atom Clashscore : 3.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.42 % Favored : 97.58 % Rotamer: Outliers : 0.00 % Allowed : 0.23 % Favored : 99.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.48 (0.25), residues: 1076 helix: 1.07 (0.21), residues: 640 sheet: -4.16 (0.76), residues: 20 loop : -0.55 (0.29), residues: 416 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 380 HIS 0.004 0.001 HIS B 174 PHE 0.021 0.002 PHE B 229 TYR 0.021 0.002 TYR B 309 ARG 0.003 0.001 ARG A 216 Details of bonding type rmsd link_NAG-ASN : bond 0.00327 ( 2) link_NAG-ASN : angle 1.66492 ( 6) link_BETA1-4 : bond 0.00663 ( 2) link_BETA1-4 : angle 2.13132 ( 6) hydrogen bonds : bond 0.16563 ( 500) hydrogen bonds : angle 6.59204 ( 1440) SS BOND : bond 0.00375 ( 8) SS BOND : angle 2.33507 ( 16) covalent geometry : bond 0.00708 ( 8294) covalent geometry : angle 0.67572 (11290) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2152 Ramachandran restraints generated. 1076 Oldfield, 0 Emsley, 1076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2152 Ramachandran restraints generated. 1076 Oldfield, 0 Emsley, 1076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 84 residues out of total 858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 84 time to evaluate : 0.802 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 84 average time/residue: 1.1503 time to fit residues: 103.2754 Evaluate side-chains 73 residues out of total 858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 73 time to evaluate : 0.900 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 91 optimal weight: 3.9990 chunk 81 optimal weight: 0.9980 chunk 45 optimal weight: 0.7980 chunk 27 optimal weight: 0.9990 chunk 55 optimal weight: 3.9990 chunk 43 optimal weight: 6.9990 chunk 84 optimal weight: 0.5980 chunk 32 optimal weight: 4.9990 chunk 51 optimal weight: 1.9990 chunk 63 optimal weight: 0.6980 chunk 98 optimal weight: 0.9990 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 541 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3462 r_free = 0.3462 target = 0.122985 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3025 r_free = 0.3025 target = 0.090129 restraints weight = 10024.074| |-----------------------------------------------------------------------------| r_work (start): 0.3009 rms_B_bonded: 2.05 r_work: 0.2903 rms_B_bonded: 2.43 restraints_weight: 0.5000 r_work: 0.2790 rms_B_bonded: 3.92 restraints_weight: 0.2500 r_work (final): 0.2790 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8565 moved from start: 0.1021 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 8306 Z= 0.124 Angle : 0.546 7.552 11318 Z= 0.290 Chirality : 0.041 0.167 1356 Planarity : 0.005 0.058 1396 Dihedral : 6.994 107.135 1230 Min Nonbonded Distance : 2.606 Molprobity Statistics. All-atom Clashscore : 2.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.42 % Favored : 97.58 % Rotamer: Outliers : 0.70 % Allowed : 6.76 % Favored : 92.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % 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: 1.58 (0.26), residues: 1076 helix: 2.14 (0.21), residues: 632 sheet: -4.09 (0.79), residues: 20 loop : -0.36 (0.30), residues: 424 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A 380 HIS 0.001 0.001 HIS B 541 PHE 0.012 0.001 PHE A 386 TYR 0.012 0.001 TYR B 418 ARG 0.002 0.000 ARG B 204 Details of bonding type rmsd link_NAG-ASN : bond 0.00379 ( 2) link_NAG-ASN : angle 1.51410 ( 6) link_BETA1-4 : bond 0.00498 ( 2) link_BETA1-4 : angle 3.20958 ( 6) hydrogen bonds : bond 0.05464 ( 500) hydrogen bonds : angle 4.46264 ( 1440) SS BOND : bond 0.00147 ( 8) SS BOND : angle 1.47529 ( 16) covalent geometry : bond 0.00249 ( 8294) covalent geometry : angle 0.53736 (11290) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2152 Ramachandran restraints generated. 1076 Oldfield, 0 Emsley, 1076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2152 Ramachandran restraints generated. 1076 Oldfield, 0 Emsley, 1076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 79 residues out of total 858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 73 time to evaluate : 0.949 Fit side-chains REVERT: A 207 LEU cc_start: 0.8362 (OUTLIER) cc_final: 0.7992 (tt) outliers start: 6 outliers final: 1 residues processed: 77 average time/residue: 1.4328 time to fit residues: 117.8951 Evaluate side-chains 74 residues out of total 858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 72 time to evaluate : 0.849 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 207 LEU Chi-restraints excluded: chain A residue 451 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 26 optimal weight: 10.0000 chunk 29 optimal weight: 1.9990 chunk 71 optimal weight: 3.9990 chunk 79 optimal weight: 0.7980 chunk 0 optimal weight: 10.0000 chunk 67 optimal weight: 5.9990 chunk 53 optimal weight: 0.9990 chunk 82 optimal weight: 3.9990 chunk 2 optimal weight: 6.9990 chunk 19 optimal weight: 0.0070 chunk 39 optimal weight: 0.5980 overall best weight: 0.8802 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3468 r_free = 0.3468 target = 0.123673 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3028 r_free = 0.3028 target = 0.090590 restraints weight = 10121.328| |-----------------------------------------------------------------------------| r_work (start): 0.3021 rms_B_bonded: 2.07 r_work: 0.2917 rms_B_bonded: 2.44 restraints_weight: 0.5000 r_work: 0.2804 rms_B_bonded: 3.95 restraints_weight: 0.2500 r_work (final): 0.2804 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8558 moved from start: 0.1241 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 8306 Z= 0.115 Angle : 0.514 7.803 11318 Z= 0.271 Chirality : 0.040 0.155 1356 Planarity : 0.004 0.052 1396 Dihedral : 6.796 106.976 1230 Min Nonbonded Distance : 2.596 Molprobity Statistics. All-atom Clashscore : 2.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.60 % Favored : 97.40 % Rotamer: Outliers : 0.82 % Allowed : 9.32 % Favored : 89.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % 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: 1.76 (0.26), residues: 1076 helix: 2.30 (0.21), residues: 644 sheet: -3.97 (0.81), residues: 20 loop : -0.40 (0.30), residues: 412 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 380 HIS 0.002 0.001 HIS B 541 PHE 0.013 0.001 PHE B 166 TYR 0.015 0.001 TYR A 388 ARG 0.002 0.000 ARG A 216 Details of bonding type rmsd link_NAG-ASN : bond 0.00258 ( 2) link_NAG-ASN : angle 1.56854 ( 6) link_BETA1-4 : bond 0.00728 ( 2) link_BETA1-4 : angle 2.92972 ( 6) hydrogen bonds : bond 0.05133 ( 500) hydrogen bonds : angle 4.29554 ( 1440) SS BOND : bond 0.00173 ( 8) SS BOND : angle 1.28483 ( 16) covalent geometry : bond 0.00238 ( 8294) covalent geometry : angle 0.50653 (11290) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2152 Ramachandran restraints generated. 1076 Oldfield, 0 Emsley, 1076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2152 Ramachandran restraints generated. 1076 Oldfield, 0 Emsley, 1076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 76 residues out of total 858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 69 time to evaluate : 1.187 Fit side-chains outliers start: 7 outliers final: 3 residues processed: 71 average time/residue: 1.3022 time to fit residues: 99.0469 Evaluate side-chains 71 residues out of total 858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 68 time to evaluate : 0.885 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 250 THR Chi-restraints excluded: chain B residue 207 LEU Chi-restraints excluded: chain B residue 250 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 107 optimal weight: 0.6980 chunk 71 optimal weight: 3.9990 chunk 22 optimal weight: 6.9990 chunk 69 optimal weight: 3.9990 chunk 2 optimal weight: 7.9990 chunk 42 optimal weight: 0.7980 chunk 18 optimal weight: 5.9990 chunk 95 optimal weight: 2.9990 chunk 39 optimal weight: 1.9990 chunk 55 optimal weight: 10.0000 chunk 101 optimal weight: 1.9990 overall best weight: 1.6986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3426 r_free = 0.3426 target = 0.120293 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.2976 r_free = 0.2976 target = 0.087077 restraints weight = 10094.093| |-----------------------------------------------------------------------------| r_work (start): 0.2975 rms_B_bonded: 2.07 r_work: 0.2868 rms_B_bonded: 2.42 restraints_weight: 0.5000 r_work: 0.2754 rms_B_bonded: 3.90 restraints_weight: 0.2500 r_work (final): 0.2754 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8618 moved from start: 0.1162 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 8306 Z= 0.151 Angle : 0.559 8.207 11318 Z= 0.297 Chirality : 0.042 0.163 1356 Planarity : 0.005 0.050 1396 Dihedral : 6.729 105.019 1230 Min Nonbonded Distance : 2.613 Molprobity Statistics. All-atom Clashscore : 2.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.23 % Favored : 97.77 % Rotamer: Outliers : 1.28 % Allowed : 9.79 % Favored : 88.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % 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: 1.73 (0.26), residues: 1076 helix: 2.33 (0.21), residues: 644 sheet: None (None), residues: 0 loop : -0.73 (0.29), residues: 432 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 380 HIS 0.002 0.001 HIS A 541 PHE 0.015 0.001 PHE B 166 TYR 0.010 0.001 TYR B 418 ARG 0.002 0.000 ARG A 216 Details of bonding type rmsd link_NAG-ASN : bond 0.00313 ( 2) link_NAG-ASN : angle 1.68409 ( 6) link_BETA1-4 : bond 0.00656 ( 2) link_BETA1-4 : angle 2.94279 ( 6) hydrogen bonds : bond 0.06219 ( 500) hydrogen bonds : angle 4.30304 ( 1440) SS BOND : bond 0.00262 ( 8) SS BOND : angle 1.72479 ( 16) covalent geometry : bond 0.00353 ( 8294) covalent geometry : angle 0.55006 (11290) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2152 Ramachandran restraints generated. 1076 Oldfield, 0 Emsley, 1076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2152 Ramachandran restraints generated. 1076 Oldfield, 0 Emsley, 1076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 83 residues out of total 858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 72 time to evaluate : 0.893 Fit side-chains REVERT: A 207 LEU cc_start: 0.8366 (OUTLIER) cc_final: 0.8032 (tt) REVERT: B 505 GLU cc_start: 0.8505 (mp0) cc_final: 0.8302 (mp0) outliers start: 11 outliers final: 5 residues processed: 77 average time/residue: 1.1450 time to fit residues: 94.4662 Evaluate side-chains 74 residues out of total 858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 68 time to evaluate : 0.947 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 207 LEU Chi-restraints excluded: chain A residue 250 THR Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain B residue 207 LEU Chi-restraints excluded: chain B residue 250 THR Chi-restraints excluded: chain B residue 551 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 23 optimal weight: 2.9990 chunk 53 optimal weight: 10.0000 chunk 50 optimal weight: 5.9990 chunk 9 optimal weight: 2.9990 chunk 93 optimal weight: 0.1980 chunk 27 optimal weight: 5.9990 chunk 84 optimal weight: 0.9990 chunk 44 optimal weight: 0.9990 chunk 59 optimal weight: 3.9990 chunk 86 optimal weight: 4.9990 chunk 64 optimal weight: 1.9990 overall best weight: 1.4388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3434 r_free = 0.3434 target = 0.120987 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.2983 r_free = 0.2983 target = 0.087664 restraints weight = 9995.772| |-----------------------------------------------------------------------------| r_work (start): 0.2974 rms_B_bonded: 2.06 r_work: 0.2866 rms_B_bonded: 2.42 restraints_weight: 0.5000 r_work: 0.2751 rms_B_bonded: 3.91 restraints_weight: 0.2500 r_work (final): 0.2751 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8598 moved from start: 0.1253 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 8306 Z= 0.136 Angle : 0.535 8.296 11318 Z= 0.285 Chirality : 0.041 0.162 1356 Planarity : 0.005 0.046 1396 Dihedral : 6.651 104.385 1230 Min Nonbonded Distance : 2.621 Molprobity Statistics. All-atom Clashscore : 2.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.32 % Favored : 97.68 % Rotamer: Outliers : 0.82 % Allowed : 11.89 % Favored : 87.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % 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: 1.76 (0.26), residues: 1076 helix: 2.35 (0.21), residues: 646 sheet: None (None), residues: 0 loop : -0.72 (0.29), residues: 430 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 380 HIS 0.002 0.001 HIS B 541 PHE 0.014 0.001 PHE A 166 TYR 0.018 0.002 TYR B 388 ARG 0.002 0.000 ARG A 216 Details of bonding type rmsd link_NAG-ASN : bond 0.00292 ( 2) link_NAG-ASN : angle 1.65970 ( 6) link_BETA1-4 : bond 0.00676 ( 2) link_BETA1-4 : angle 2.92795 ( 6) hydrogen bonds : bond 0.05808 ( 500) hydrogen bonds : angle 4.27971 ( 1440) SS BOND : bond 0.00226 ( 8) SS BOND : angle 1.57831 ( 16) covalent geometry : bond 0.00309 ( 8294) covalent geometry : angle 0.52716 (11290) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2152 Ramachandran restraints generated. 1076 Oldfield, 0 Emsley, 1076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2152 Ramachandran restraints generated. 1076 Oldfield, 0 Emsley, 1076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 77 residues out of total 858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 70 time to evaluate : 0.799 Fit side-chains REVERT: A 20 LEU cc_start: 0.6407 (OUTLIER) cc_final: 0.6191 (tt) REVERT: A 207 LEU cc_start: 0.8330 (OUTLIER) cc_final: 0.7997 (tt) REVERT: B 505 GLU cc_start: 0.8529 (mp0) cc_final: 0.8321 (mp0) outliers start: 7 outliers final: 4 residues processed: 73 average time/residue: 1.2228 time to fit residues: 95.2192 Evaluate side-chains 76 residues out of total 858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 70 time to evaluate : 0.818 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 LEU Chi-restraints excluded: chain A residue 207 LEU Chi-restraints excluded: chain A residue 250 THR Chi-restraints excluded: chain B residue 207 LEU Chi-restraints excluded: chain B residue 250 THR Chi-restraints excluded: chain B residue 451 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 2 optimal weight: 5.9990 chunk 6 optimal weight: 7.9990 chunk 77 optimal weight: 0.7980 chunk 19 optimal weight: 0.0670 chunk 59 optimal weight: 3.9990 chunk 57 optimal weight: 5.9990 chunk 28 optimal weight: 2.9990 chunk 96 optimal weight: 0.9990 chunk 34 optimal weight: 0.9990 chunk 37 optimal weight: 1.9990 chunk 65 optimal weight: 0.7980 overall best weight: 0.7322 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3472 r_free = 0.3472 target = 0.124197 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3034 r_free = 0.3034 target = 0.091177 restraints weight = 9975.628| |-----------------------------------------------------------------------------| r_work (start): 0.3012 rms_B_bonded: 2.06 r_work: 0.2907 rms_B_bonded: 2.42 restraints_weight: 0.5000 r_work: 0.2793 rms_B_bonded: 3.93 restraints_weight: 0.2500 r_work (final): 0.2793 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8547 moved from start: 0.1494 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.035 8306 Z= 0.108 Angle : 0.499 8.328 11318 Z= 0.263 Chirality : 0.039 0.158 1356 Planarity : 0.004 0.044 1396 Dihedral : 6.509 103.857 1230 Min Nonbonded Distance : 2.626 Molprobity Statistics. All-atom Clashscore : 2.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 1.40 % Allowed : 12.00 % Favored : 86.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % 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 (0.26), residues: 1076 helix: 2.51 (0.21), residues: 646 sheet: -3.91 (0.82), residues: 20 loop : -0.44 (0.30), residues: 410 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 380 HIS 0.002 0.000 HIS A 541 PHE 0.014 0.001 PHE B 166 TYR 0.009 0.001 TYR B 418 ARG 0.001 0.000 ARG B 216 Details of bonding type rmsd link_NAG-ASN : bond 0.00243 ( 2) link_NAG-ASN : angle 1.52428 ( 6) link_BETA1-4 : bond 0.00716 ( 2) link_BETA1-4 : angle 2.88921 ( 6) hydrogen bonds : bond 0.04703 ( 500) hydrogen bonds : angle 4.19481 ( 1440) SS BOND : bond 0.00162 ( 8) SS BOND : angle 1.18487 ( 16) covalent geometry : bond 0.00219 ( 8294) covalent geometry : angle 0.49151 (11290) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2152 Ramachandran restraints generated. 1076 Oldfield, 0 Emsley, 1076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2152 Ramachandran restraints generated. 1076 Oldfield, 0 Emsley, 1076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 80 residues out of total 858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 68 time to evaluate : 0.862 Fit side-chains REVERT: A 20 LEU cc_start: 0.6413 (OUTLIER) cc_final: 0.6203 (tt) REVERT: A 207 LEU cc_start: 0.8334 (OUTLIER) cc_final: 0.8005 (tt) outliers start: 12 outliers final: 4 residues processed: 76 average time/residue: 1.2344 time to fit residues: 100.0480 Evaluate side-chains 74 residues out of total 858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 68 time to evaluate : 0.902 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 LEU Chi-restraints excluded: chain A residue 207 LEU Chi-restraints excluded: chain A residue 250 THR Chi-restraints excluded: chain B residue 207 LEU Chi-restraints excluded: chain B residue 250 THR Chi-restraints excluded: chain B residue 451 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 8 optimal weight: 5.9990 chunk 95 optimal weight: 1.9990 chunk 27 optimal weight: 2.9990 chunk 7 optimal weight: 2.9990 chunk 104 optimal weight: 3.9990 chunk 17 optimal weight: 3.9990 chunk 9 optimal weight: 0.7980 chunk 1 optimal weight: 5.9990 chunk 76 optimal weight: 0.0030 chunk 73 optimal weight: 0.6980 chunk 99 optimal weight: 2.9990 overall best weight: 1.2994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3444 r_free = 0.3444 target = 0.121946 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.2999 r_free = 0.2999 target = 0.088787 restraints weight = 10033.994| |-----------------------------------------------------------------------------| r_work (start): 0.2991 rms_B_bonded: 2.06 r_work: 0.2885 rms_B_bonded: 2.42 restraints_weight: 0.5000 r_work: 0.2770 rms_B_bonded: 3.91 restraints_weight: 0.2500 r_work (final): 0.2770 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8585 moved from start: 0.1430 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 8306 Z= 0.130 Angle : 0.524 8.498 11318 Z= 0.277 Chirality : 0.040 0.160 1356 Planarity : 0.004 0.044 1396 Dihedral : 6.481 103.095 1230 Min Nonbonded Distance : 2.623 Molprobity Statistics. All-atom Clashscore : 2.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.42 % Favored : 97.58 % Rotamer: Outliers : 1.17 % Allowed : 12.12 % Favored : 86.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % 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: 1.93 (0.26), residues: 1076 helix: 2.50 (0.21), residues: 646 sheet: -3.91 (0.81), residues: 20 loop : -0.47 (0.29), residues: 410 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 380 HIS 0.002 0.001 HIS B 541 PHE 0.014 0.001 PHE B 166 TYR 0.022 0.002 TYR A 388 ARG 0.002 0.000 ARG A 216 Details of bonding type rmsd link_NAG-ASN : bond 0.00287 ( 2) link_NAG-ASN : angle 1.57403 ( 6) link_BETA1-4 : bond 0.00738 ( 2) link_BETA1-4 : angle 2.86197 ( 6) hydrogen bonds : bond 0.05492 ( 500) hydrogen bonds : angle 4.20180 ( 1440) SS BOND : bond 0.00210 ( 8) SS BOND : angle 1.46647 ( 16) covalent geometry : bond 0.00293 ( 8294) covalent geometry : angle 0.51637 (11290) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2152 Ramachandran restraints generated. 1076 Oldfield, 0 Emsley, 1076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2152 Ramachandran restraints generated. 1076 Oldfield, 0 Emsley, 1076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 80 residues out of total 858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 70 time to evaluate : 0.852 Fit side-chains revert: symmetry clash REVERT: A 20 LEU cc_start: 0.6408 (OUTLIER) cc_final: 0.6198 (tt) REVERT: A 207 LEU cc_start: 0.8346 (OUTLIER) cc_final: 0.8018 (tt) REVERT: A 524 TYR cc_start: 0.9225 (OUTLIER) cc_final: 0.8880 (t80) REVERT: B 207 LEU cc_start: 0.8375 (OUTLIER) cc_final: 0.7975 (tp) REVERT: B 524 TYR cc_start: 0.9221 (OUTLIER) cc_final: 0.8869 (t80) outliers start: 10 outliers final: 3 residues processed: 76 average time/residue: 1.1909 time to fit residues: 96.6388 Evaluate side-chains 76 residues out of total 858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 68 time to evaluate : 0.887 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 LEU Chi-restraints excluded: chain A residue 207 LEU Chi-restraints excluded: chain A residue 250 THR Chi-restraints excluded: chain A residue 524 TYR Chi-restraints excluded: chain B residue 207 LEU Chi-restraints excluded: chain B residue 250 THR Chi-restraints excluded: chain B residue 451 GLU Chi-restraints excluded: chain B residue 524 TYR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 90 optimal weight: 0.8980 chunk 27 optimal weight: 3.9990 chunk 14 optimal weight: 0.9990 chunk 54 optimal weight: 10.0000 chunk 15 optimal weight: 1.9990 chunk 57 optimal weight: 5.9990 chunk 7 optimal weight: 0.9990 chunk 24 optimal weight: 0.8980 chunk 36 optimal weight: 2.9990 chunk 55 optimal weight: 8.9990 chunk 107 optimal weight: 0.9990 overall best weight: 0.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3462 r_free = 0.3462 target = 0.123402 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3021 r_free = 0.3021 target = 0.090268 restraints weight = 10094.358| |-----------------------------------------------------------------------------| r_work (start): 0.2998 rms_B_bonded: 2.07 r_work: 0.2891 rms_B_bonded: 2.43 restraints_weight: 0.5000 r_work: 0.2777 rms_B_bonded: 3.94 restraints_weight: 0.2500 r_work (final): 0.2777 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8562 moved from start: 0.1533 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 8306 Z= 0.114 Angle : 0.511 8.426 11318 Z= 0.268 Chirality : 0.040 0.158 1356 Planarity : 0.004 0.044 1396 Dihedral : 6.431 102.971 1230 Min Nonbonded Distance : 2.625 Molprobity Statistics. All-atom Clashscore : 2.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.60 % Favored : 97.40 % Rotamer: Outliers : 1.05 % Allowed : 12.82 % Favored : 86.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % 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: 2.00 (0.26), residues: 1076 helix: 2.54 (0.21), residues: 646 sheet: -3.94 (0.81), residues: 20 loop : -0.40 (0.30), residues: 410 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 380 HIS 0.002 0.000 HIS A 541 PHE 0.014 0.001 PHE A 166 TYR 0.010 0.001 TYR A 418 ARG 0.001 0.000 ARG A 216 Details of bonding type rmsd link_NAG-ASN : bond 0.00251 ( 2) link_NAG-ASN : angle 1.50831 ( 6) link_BETA1-4 : bond 0.00693 ( 2) link_BETA1-4 : angle 2.84254 ( 6) hydrogen bonds : bond 0.04984 ( 500) hydrogen bonds : angle 4.17812 ( 1440) SS BOND : bond 0.00175 ( 8) SS BOND : angle 1.25594 ( 16) covalent geometry : bond 0.00241 ( 8294) covalent geometry : angle 0.50374 (11290) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2152 Ramachandran restraints generated. 1076 Oldfield, 0 Emsley, 1076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2152 Ramachandran restraints generated. 1076 Oldfield, 0 Emsley, 1076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 78 residues out of total 858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 69 time to evaluate : 0.842 Fit side-chains revert: symmetry clash REVERT: A 20 LEU cc_start: 0.6410 (OUTLIER) cc_final: 0.6204 (tt) REVERT: A 207 LEU cc_start: 0.8337 (OUTLIER) cc_final: 0.8009 (tt) REVERT: A 524 TYR cc_start: 0.9214 (OUTLIER) cc_final: 0.8870 (t80) REVERT: B 207 LEU cc_start: 0.8369 (OUTLIER) cc_final: 0.7965 (tp) REVERT: B 524 TYR cc_start: 0.9217 (OUTLIER) cc_final: 0.8786 (t80) outliers start: 9 outliers final: 4 residues processed: 74 average time/residue: 1.2552 time to fit residues: 99.1779 Evaluate side-chains 78 residues out of total 858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 69 time to evaluate : 0.897 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 LEU Chi-restraints excluded: chain A residue 198 ILE Chi-restraints excluded: chain A residue 207 LEU Chi-restraints excluded: chain A residue 250 THR Chi-restraints excluded: chain A residue 524 TYR Chi-restraints excluded: chain B residue 207 LEU Chi-restraints excluded: chain B residue 250 THR Chi-restraints excluded: chain B residue 451 GLU Chi-restraints excluded: chain B residue 524 TYR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 81 optimal weight: 0.9990 chunk 107 optimal weight: 0.9990 chunk 85 optimal weight: 0.7980 chunk 73 optimal weight: 0.7980 chunk 82 optimal weight: 3.9990 chunk 21 optimal weight: 0.7980 chunk 80 optimal weight: 4.9990 chunk 7 optimal weight: 1.9990 chunk 17 optimal weight: 1.9990 chunk 102 optimal weight: 2.9990 chunk 48 optimal weight: 4.9990 overall best weight: 0.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3468 r_free = 0.3468 target = 0.123863 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3033 r_free = 0.3033 target = 0.091057 restraints weight = 10176.855| |-----------------------------------------------------------------------------| r_work (start): 0.3015 rms_B_bonded: 2.06 r_work: 0.2909 rms_B_bonded: 2.43 restraints_weight: 0.5000 r_work: 0.2795 rms_B_bonded: 3.95 restraints_weight: 0.2500 r_work (final): 0.2795 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8550 moved from start: 0.1602 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 8306 Z= 0.111 Angle : 0.504 8.515 11318 Z= 0.264 Chirality : 0.040 0.156 1356 Planarity : 0.004 0.045 1396 Dihedral : 6.361 102.336 1230 Min Nonbonded Distance : 2.625 Molprobity Statistics. All-atom Clashscore : 2.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.60 % Favored : 97.40 % Rotamer: Outliers : 1.05 % Allowed : 12.70 % Favored : 86.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % 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: 2.05 (0.26), residues: 1076 helix: 2.58 (0.21), residues: 646 sheet: -3.87 (0.83), residues: 20 loop : -0.36 (0.30), residues: 410 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 380 HIS 0.002 0.000 HIS A 541 PHE 0.014 0.001 PHE A 166 TYR 0.025 0.001 TYR B 388 ARG 0.001 0.000 ARG A 216 Details of bonding type rmsd link_NAG-ASN : bond 0.00246 ( 2) link_NAG-ASN : angle 1.44939 ( 6) link_BETA1-4 : bond 0.00702 ( 2) link_BETA1-4 : angle 2.83734 ( 6) hydrogen bonds : bond 0.04812 ( 500) hydrogen bonds : angle 4.15280 ( 1440) SS BOND : bond 0.00170 ( 8) SS BOND : angle 1.20823 ( 16) covalent geometry : bond 0.00232 ( 8294) covalent geometry : angle 0.49750 (11290) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2152 Ramachandran restraints generated. 1076 Oldfield, 0 Emsley, 1076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2152 Ramachandran restraints generated. 1076 Oldfield, 0 Emsley, 1076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 80 residues out of total 858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 71 time to evaluate : 0.876 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 20 LEU cc_start: 0.6387 (OUTLIER) cc_final: 0.6184 (tt) REVERT: A 207 LEU cc_start: 0.8311 (OUTLIER) cc_final: 0.7981 (tt) REVERT: A 524 TYR cc_start: 0.9211 (OUTLIER) cc_final: 0.8871 (t80) REVERT: B 207 LEU cc_start: 0.8358 (OUTLIER) cc_final: 0.7956 (tp) REVERT: B 524 TYR cc_start: 0.9209 (OUTLIER) cc_final: 0.8785 (t80) outliers start: 9 outliers final: 4 residues processed: 76 average time/residue: 1.2059 time to fit residues: 97.8425 Evaluate side-chains 79 residues out of total 858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 70 time to evaluate : 0.895 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 20 LEU Chi-restraints excluded: chain A residue 198 ILE Chi-restraints excluded: chain A residue 207 LEU Chi-restraints excluded: chain A residue 250 THR Chi-restraints excluded: chain A residue 524 TYR Chi-restraints excluded: chain B residue 207 LEU Chi-restraints excluded: chain B residue 250 THR Chi-restraints excluded: chain B residue 451 GLU Chi-restraints excluded: chain B residue 524 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 52 optimal weight: 0.6980 chunk 75 optimal weight: 4.9990 chunk 29 optimal weight: 2.9990 chunk 55 optimal weight: 8.9990 chunk 19 optimal weight: 0.0570 chunk 40 optimal weight: 6.9990 chunk 95 optimal weight: 0.8980 chunk 106 optimal weight: 2.9990 chunk 31 optimal weight: 4.9990 chunk 50 optimal weight: 0.0980 chunk 62 optimal weight: 0.7980 overall best weight: 0.5098 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3507 r_free = 0.3507 target = 0.127076 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3083 r_free = 0.3083 target = 0.094560 restraints weight = 9868.740| |-----------------------------------------------------------------------------| r_work (start): 0.3074 rms_B_bonded: 2.02 r_work: 0.2970 rms_B_bonded: 2.44 restraints_weight: 0.5000 r_work: 0.2856 rms_B_bonded: 4.00 restraints_weight: 0.2500 r_work (final): 0.2856 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8496 moved from start: 0.1839 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 8306 Z= 0.097 Angle : 0.483 8.541 11318 Z= 0.251 Chirality : 0.039 0.155 1356 Planarity : 0.004 0.043 1396 Dihedral : 6.228 101.380 1230 Min Nonbonded Distance : 2.628 Molprobity Statistics. All-atom Clashscore : 2.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 0.82 % Allowed : 13.17 % Favored : 86.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % 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: 2.18 (0.26), residues: 1076 helix: 2.65 (0.21), residues: 646 sheet: -3.82 (0.84), residues: 20 loop : -0.24 (0.30), residues: 410 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 482 HIS 0.001 0.000 HIS A 541 PHE 0.013 0.001 PHE A 166 TYR 0.010 0.001 TYR B 418 ARG 0.001 0.000 ARG A 204 Details of bonding type rmsd link_NAG-ASN : bond 0.00207 ( 2) link_NAG-ASN : angle 1.36520 ( 6) link_BETA1-4 : bond 0.00695 ( 2) link_BETA1-4 : angle 2.80862 ( 6) hydrogen bonds : bond 0.04011 ( 500) hydrogen bonds : angle 4.09488 ( 1440) SS BOND : bond 0.00142 ( 8) SS BOND : angle 0.96355 ( 16) covalent geometry : bond 0.00190 ( 8294) covalent geometry : angle 0.47636 (11290) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2152 Ramachandran restraints generated. 1076 Oldfield, 0 Emsley, 1076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2152 Ramachandran restraints generated. 1076 Oldfield, 0 Emsley, 1076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 83 residues out of total 858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 76 time to evaluate : 0.841 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 207 LEU cc_start: 0.8311 (OUTLIER) cc_final: 0.7961 (tt) REVERT: A 393 ASP cc_start: 0.8151 (t0) cc_final: 0.7727 (t70) REVERT: A 468 LEU cc_start: 0.7549 (mm) cc_final: 0.7226 (mp) REVERT: A 524 TYR cc_start: 0.9163 (OUTLIER) cc_final: 0.8793 (t80) REVERT: B 376 LYS cc_start: 0.7636 (mmpt) cc_final: 0.7409 (mmtm) REVERT: B 393 ASP cc_start: 0.8168 (t0) cc_final: 0.7742 (t70) REVERT: B 468 LEU cc_start: 0.7558 (mm) cc_final: 0.7234 (mp) REVERT: B 524 TYR cc_start: 0.9160 (OUTLIER) cc_final: 0.8786 (t80) outliers start: 7 outliers final: 4 residues processed: 80 average time/residue: 1.2482 time to fit residues: 106.3634 Evaluate side-chains 81 residues out of total 858 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 74 time to evaluate : 0.917 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 198 ILE Chi-restraints excluded: chain A residue 207 LEU Chi-restraints excluded: chain A residue 250 THR Chi-restraints excluded: chain A residue 524 TYR Chi-restraints excluded: chain B residue 250 THR Chi-restraints excluded: chain B residue 451 GLU Chi-restraints excluded: chain B residue 524 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 108 random chunks: chunk 32 optimal weight: 5.9990 chunk 10 optimal weight: 1.9990 chunk 44 optimal weight: 0.9980 chunk 79 optimal weight: 5.9990 chunk 47 optimal weight: 2.9990 chunk 12 optimal weight: 0.9990 chunk 27 optimal weight: 3.9990 chunk 99 optimal weight: 2.9990 chunk 62 optimal weight: 20.0000 chunk 5 optimal weight: 2.9990 chunk 87 optimal weight: 1.9990 overall best weight: 1.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3427 r_free = 0.3427 target = 0.120488 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.2977 r_free = 0.2977 target = 0.087214 restraints weight = 10138.917| |-----------------------------------------------------------------------------| r_work (start): 0.2964 rms_B_bonded: 2.07 r_work: 0.2856 rms_B_bonded: 2.43 restraints_weight: 0.5000 r_work: 0.2740 rms_B_bonded: 3.91 restraints_weight: 0.2500 r_work (final): 0.2740 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8607 moved from start: 0.1487 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 8306 Z= 0.153 Angle : 0.556 8.904 11318 Z= 0.294 Chirality : 0.042 0.156 1356 Planarity : 0.005 0.045 1396 Dihedral : 6.301 99.610 1230 Min Nonbonded Distance : 2.621 Molprobity Statistics. All-atom Clashscore : 2.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.14 % Favored : 97.86 % Rotamer: Outliers : 1.05 % Allowed : 13.17 % Favored : 85.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.35 % 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: 1.98 (0.26), residues: 1076 helix: 2.50 (0.21), residues: 646 sheet: None (None), residues: 0 loop : -0.58 (0.29), residues: 430 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 380 HIS 0.002 0.001 HIS B 174 PHE 0.015 0.001 PHE A 166 TYR 0.026 0.002 TYR B 388 ARG 0.002 0.000 ARG A 216 Details of bonding type rmsd link_NAG-ASN : bond 0.00333 ( 2) link_NAG-ASN : angle 1.54661 ( 6) link_BETA1-4 : bond 0.00725 ( 2) link_BETA1-4 : angle 2.83902 ( 6) hydrogen bonds : bond 0.06126 ( 500) hydrogen bonds : angle 4.18873 ( 1440) SS BOND : bond 0.00249 ( 8) SS BOND : angle 1.76563 ( 16) covalent geometry : bond 0.00360 ( 8294) covalent geometry : angle 0.54810 (11290) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5475.47 seconds wall clock time: 94 minutes 47.73 seconds (5687.73 seconds total)