Starting phenix.real_space_refine on Wed Mar 12 13:01:05 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8y5z_38960/03_2025/8y5z_38960.cif Found real_map, /net/cci-nas-00/data/ceres_data/8y5z_38960/03_2025/8y5z_38960.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.35 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8y5z_38960/03_2025/8y5z_38960.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8y5z_38960/03_2025/8y5z_38960.map" model { file = "/net/cci-nas-00/data/ceres_data/8y5z_38960/03_2025/8y5z_38960.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8y5z_38960/03_2025/8y5z_38960.cif" } resolution = 3.35 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.045 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians S 54 5.16 5 Na 2 4.78 5 C 5314 2.51 5 N 1204 2.21 5 O 1344 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 15 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5624/modules/chem_data/mon_lib" Total number of atoms: 7918 Number of models: 1 Model: "" Number of chains: 4 Chain: "B" Number of atoms: 3953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 508, 3953 Classifications: {'peptide': 508} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 30, 'TRANS': 477} Chain breaks: 3 Unresolved non-hydrogen bonds: 33 Unresolved non-hydrogen angles: 42 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 1, 'TRP:plan': 1} Unresolved non-hydrogen planarities: 19 Chain: "A" Number of atoms: 3953 Number of conformers: 1 Conformer: "" Number of residues, atoms: 508, 3953 Classifications: {'peptide': 508} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 30, 'TRANS': 477} Chain breaks: 3 Unresolved non-hydrogen bonds: 33 Unresolved non-hydrogen angles: 42 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 1, 'TRP:plan': 1} Unresolved non-hydrogen planarities: 19 Chain: "B" Number of atoms: 6 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 6 Unusual residues: {' NA': 1, 'SO4': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "A" Number of atoms: 6 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 6 Unusual residues: {' NA': 1, 'SO4': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 5.13, per 1000 atoms: 0.65 Number of scatterers: 7918 At special positions: 0 Unit cell: (91.2766, 119.748, 80.3904, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 54 16.00 Na 2 11.00 O 1344 8.00 N 1204 7.00 C 5314 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.15 Conformation dependent library (CDL) restraints added in 1.3 seconds 2000 Ramachandran restraints generated. 1000 Oldfield, 0 Emsley, 1000 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1924 Finding SS restraints... Secondary structure from input PDB file: 60 helices and 0 sheets defined 79.4% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.89 Creating SS restraints... Processing helix chain 'B' and resid 2 through 10 Processing helix chain 'B' and resid 10 through 23 removed outlier: 4.044A pdb=" N LEU B 23 " --> pdb=" O THR B 19 " (cutoff:3.500A) Processing helix chain 'B' and resid 24 through 29 Processing helix chain 'B' and resid 32 through 51 Processing helix chain 'B' and resid 54 through 61 removed outlier: 3.610A pdb=" N LEU B 61 " --> pdb=" O VAL B 57 " (cutoff:3.500A) Processing helix chain 'B' and resid 64 through 69 removed outlier: 3.800A pdb=" N MET B 68 " --> pdb=" O LEU B 64 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N PHE B 69 " --> pdb=" O MET B 65 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 64 through 69' Processing helix chain 'B' and resid 83 through 102 removed outlier: 4.180A pdb=" N LEU B 87 " --> pdb=" O LYS B 83 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N LEU B 88 " --> pdb=" O ASP B 84 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N TRP B 102 " --> pdb=" O SER B 98 " (cutoff:3.500A) Processing helix chain 'B' and resid 103 through 117 removed outlier: 3.785A pdb=" N ARG B 107 " --> pdb=" O ASN B 103 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N GLY B 117 " --> pdb=" O VAL B 113 " (cutoff:3.500A) Processing helix chain 'B' and resid 119 through 138 removed outlier: 4.111A pdb=" N TRP B 137 " --> pdb=" O PHE B 133 " (cutoff:3.500A) Processing helix chain 'B' and resid 139 through 160 Proline residue: B 149 - end of helix Processing helix chain 'B' and resid 231 through 253 removed outlier: 3.872A pdb=" N THR B 249 " --> pdb=" O ALA B 245 " (cutoff:3.500A) Processing helix chain 'B' and resid 255 through 258 Processing helix chain 'B' and resid 259 through 273 Processing helix chain 'B' and resid 280 through 308 Proline residue: B 290 - end of helix Processing helix chain 'B' and resid 311 through 316 removed outlier: 3.507A pdb=" N PHE B 316 " --> pdb=" O PHE B 312 " (cutoff:3.500A) Processing helix chain 'B' and resid 323 through 341 removed outlier: 3.573A pdb=" N GLY B 341 " --> pdb=" O TYR B 337 " (cutoff:3.500A) Processing helix chain 'B' and resid 344 through 359 Processing helix chain 'B' and resid 384 through 394 removed outlier: 4.097A pdb=" N ILE B 392 " --> pdb=" O VAL B 388 " (cutoff:3.500A) Processing helix chain 'B' and resid 395 through 398 Processing helix chain 'B' and resid 413 through 417 removed outlier: 4.040A pdb=" N ASP B 417 " --> pdb=" O VAL B 414 " (cutoff:3.500A) Processing helix chain 'B' and resid 423 through 429 removed outlier: 3.740A pdb=" N SER B 429 " --> pdb=" O LYS B 425 " (cutoff:3.500A) Processing helix chain 'B' and resid 432 through 449 removed outlier: 3.950A pdb=" N ALA B 436 " --> pdb=" O PRO B 432 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N ILE B 437 " --> pdb=" O TRP B 433 " (cutoff:3.500A) Processing helix chain 'B' and resid 453 through 460 Processing helix chain 'B' and resid 461 through 463 No H-bonds generated for 'chain 'B' and resid 461 through 463' Processing helix chain 'B' and resid 469 through 486 removed outlier: 3.505A pdb=" N GLU B 486 " --> pdb=" O THR B 482 " (cutoff:3.500A) Processing helix chain 'B' and resid 489 through 508 Proline residue: B 499 - end of helix Proline residue: B 503 - end of helix Processing helix chain 'B' and resid 511 through 524 removed outlier: 3.660A pdb=" N ILE B 515 " --> pdb=" O ASN B 511 " (cutoff:3.500A) Proline residue: B 518 - end of helix removed outlier: 4.013A pdb=" N SER B 524 " --> pdb=" O THR B 520 " (cutoff:3.500A) Processing helix chain 'B' and resid 533 through 542 removed outlier: 3.947A pdb=" N TYR B 542 " --> pdb=" O ILE B 538 " (cutoff:3.500A) Processing helix chain 'B' and resid 546 through 572 removed outlier: 3.780A pdb=" N GLY B 556 " --> pdb=" O LYS B 552 " (cutoff:3.500A) Processing helix chain 'B' and resid 572 through 578 removed outlier: 3.906A pdb=" N MET B 576 " --> pdb=" O TRP B 572 " (cutoff:3.500A) Processing helix chain 'A' and resid 3 through 10 Processing helix chain 'A' and resid 10 through 23 removed outlier: 4.045A pdb=" N LEU A 23 " --> pdb=" O THR A 19 " (cutoff:3.500A) Processing helix chain 'A' and resid 24 through 29 Processing helix chain 'A' and resid 32 through 51 Processing helix chain 'A' and resid 54 through 61 removed outlier: 3.552A pdb=" N LEU A 61 " --> pdb=" O VAL A 57 " (cutoff:3.500A) Processing helix chain 'A' and resid 64 through 69 removed outlier: 3.827A pdb=" N MET A 68 " --> pdb=" O LEU A 64 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N PHE A 69 " --> pdb=" O MET A 65 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 64 through 69' Processing helix chain 'A' and resid 83 through 102 removed outlier: 4.248A pdb=" N LEU A 87 " --> pdb=" O LYS A 83 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LEU A 88 " --> pdb=" O ASP A 84 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N TRP A 102 " --> pdb=" O SER A 98 " (cutoff:3.500A) Processing helix chain 'A' and resid 103 through 117 removed outlier: 3.783A pdb=" N ARG A 107 " --> pdb=" O ASN A 103 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLY A 117 " --> pdb=" O VAL A 113 " (cutoff:3.500A) Processing helix chain 'A' and resid 119 through 138 removed outlier: 4.112A pdb=" N TRP A 137 " --> pdb=" O PHE A 133 " (cutoff:3.500A) Processing helix chain 'A' and resid 139 through 160 Proline residue: A 149 - end of helix Processing helix chain 'A' and resid 231 through 253 removed outlier: 3.888A pdb=" N THR A 249 " --> pdb=" O ALA A 245 " (cutoff:3.500A) Processing helix chain 'A' and resid 255 through 258 Processing helix chain 'A' and resid 259 through 273 Processing helix chain 'A' and resid 280 through 308 Proline residue: A 290 - end of helix Processing helix chain 'A' and resid 311 through 316 removed outlier: 3.508A pdb=" N PHE A 316 " --> pdb=" O PHE A 312 " (cutoff:3.500A) Processing helix chain 'A' and resid 323 through 341 removed outlier: 3.578A pdb=" N GLY A 341 " --> pdb=" O TYR A 337 " (cutoff:3.500A) Processing helix chain 'A' and resid 344 through 359 Processing helix chain 'A' and resid 384 through 394 removed outlier: 4.126A pdb=" N ILE A 392 " --> pdb=" O VAL A 388 " (cutoff:3.500A) Processing helix chain 'A' and resid 395 through 398 Processing helix chain 'A' and resid 413 through 417 removed outlier: 4.046A pdb=" N ASP A 417 " --> pdb=" O VAL A 414 " (cutoff:3.500A) Processing helix chain 'A' and resid 423 through 429 removed outlier: 3.735A pdb=" N SER A 429 " --> pdb=" O LYS A 425 " (cutoff:3.500A) Processing helix chain 'A' and resid 432 through 449 removed outlier: 3.950A pdb=" N ALA A 436 " --> pdb=" O PRO A 432 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N ILE A 437 " --> pdb=" O TRP A 433 " (cutoff:3.500A) Processing helix chain 'A' and resid 453 through 460 Processing helix chain 'A' and resid 461 through 463 No H-bonds generated for 'chain 'A' and resid 461 through 463' Processing helix chain 'A' and resid 469 through 486 Processing helix chain 'A' and resid 489 through 508 Proline residue: A 499 - end of helix Proline residue: A 503 - end of helix Processing helix chain 'A' and resid 511 through 524 removed outlier: 3.668A pdb=" N ILE A 515 " --> pdb=" O ASN A 511 " (cutoff:3.500A) Proline residue: A 518 - end of helix removed outlier: 4.022A pdb=" N SER A 524 " --> pdb=" O THR A 520 " (cutoff:3.500A) Processing helix chain 'A' and resid 533 through 542 removed outlier: 3.902A pdb=" N TYR A 542 " --> pdb=" O ILE A 538 " (cutoff:3.500A) Processing helix chain 'A' and resid 546 through 572 removed outlier: 3.779A pdb=" N GLY A 556 " --> pdb=" O LYS A 552 " (cutoff:3.500A) Processing helix chain 'A' and resid 572 through 578 removed outlier: 3.908A pdb=" N MET A 576 " --> pdb=" O TRP A 572 " (cutoff:3.500A) 498 hydrogen bonds defined for protein. 1476 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: 2.13 Time building geometry restraints manager: 2.44 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 2284 1.34 - 1.46: 1512 1.46 - 1.57: 4260 1.57 - 1.69: 0 1.69 - 1.81: 86 Bond restraints: 8142 Sorted by residual: bond pdb=" O4 SO4 B 601 " pdb=" S SO4 B 601 " ideal model delta sigma weight residual 1.499 1.457 0.042 2.00e-02 2.50e+03 4.37e+00 bond pdb=" O4 SO4 A 601 " pdb=" S SO4 A 601 " ideal model delta sigma weight residual 1.499 1.458 0.041 2.00e-02 2.50e+03 4.17e+00 bond pdb=" O3 SO4 B 601 " pdb=" S SO4 B 601 " ideal model delta sigma weight residual 1.499 1.459 0.040 2.00e-02 2.50e+03 4.07e+00 bond pdb=" O3 SO4 A 601 " pdb=" S SO4 A 601 " ideal model delta sigma weight residual 1.499 1.459 0.040 2.00e-02 2.50e+03 4.00e+00 bond pdb=" O1 SO4 A 601 " pdb=" S SO4 A 601 " ideal model delta sigma weight residual 1.498 1.458 0.040 2.00e-02 2.50e+03 3.98e+00 ... (remaining 8137 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.45: 10780 1.45 - 2.90: 257 2.90 - 4.36: 65 4.36 - 5.81: 25 5.81 - 7.26: 5 Bond angle restraints: 11132 Sorted by residual: angle pdb=" C SER A 452 " pdb=" CA SER A 452 " pdb=" CB SER A 452 " ideal model delta sigma weight residual 116.63 111.31 5.32 1.16e+00 7.43e-01 2.10e+01 angle pdb=" C SER B 452 " pdb=" CA SER B 452 " pdb=" CB SER B 452 " ideal model delta sigma weight residual 116.63 111.33 5.30 1.16e+00 7.43e-01 2.09e+01 angle pdb=" N GLU A 450 " pdb=" CA GLU A 450 " pdb=" C GLU A 450 " ideal model delta sigma weight residual 114.56 109.22 5.34 1.27e+00 6.20e-01 1.77e+01 angle pdb=" N GLU B 450 " pdb=" CA GLU B 450 " pdb=" C GLU B 450 " ideal model delta sigma weight residual 114.56 109.23 5.33 1.27e+00 6.20e-01 1.76e+01 angle pdb=" CA GLU A 450 " pdb=" C GLU A 450 " pdb=" N GLU A 451 " ideal model delta sigma weight residual 119.26 116.32 2.94 1.14e+00 7.69e-01 6.66e+00 ... (remaining 11127 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.52: 4127 14.52 - 29.03: 453 29.03 - 43.55: 118 43.55 - 58.07: 14 58.07 - 72.58: 6 Dihedral angle restraints: 4718 sinusoidal: 1756 harmonic: 2962 Sorted by residual: dihedral pdb=" CA TRP B 361 " pdb=" C TRP B 361 " pdb=" N PHE B 362 " pdb=" CA PHE B 362 " ideal model delta harmonic sigma weight residual 180.00 159.69 20.31 0 5.00e+00 4.00e-02 1.65e+01 dihedral pdb=" CA TRP A 361 " pdb=" C TRP A 361 " pdb=" N PHE A 362 " pdb=" CA PHE A 362 " ideal model delta harmonic sigma weight residual 180.00 159.76 20.24 0 5.00e+00 4.00e-02 1.64e+01 dihedral pdb=" CA LEU A 360 " pdb=" C LEU A 360 " pdb=" N TRP A 361 " pdb=" CA TRP A 361 " ideal model delta harmonic sigma weight residual 180.00 162.82 17.18 0 5.00e+00 4.00e-02 1.18e+01 ... (remaining 4715 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.027: 732 0.027 - 0.054: 372 0.054 - 0.081: 130 0.081 - 0.108: 81 0.108 - 0.134: 27 Chirality restraints: 1342 Sorted by residual: chirality pdb=" CA ILE A 422 " pdb=" N ILE A 422 " pdb=" C ILE A 422 " pdb=" CB ILE A 422 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.13 2.00e-01 2.50e+01 4.52e-01 chirality pdb=" CA ILE B 422 " pdb=" N ILE B 422 " pdb=" C ILE B 422 " pdb=" CB ILE B 422 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.13 2.00e-01 2.50e+01 4.40e-01 chirality pdb=" CA GLN B 157 " pdb=" N GLN B 157 " pdb=" C GLN B 157 " pdb=" CB GLN B 157 " both_signs ideal model delta sigma weight residual False 2.51 2.38 0.13 2.00e-01 2.50e+01 4.27e-01 ... (remaining 1339 not shown) Planarity restraints: 1326 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU A 24 " -0.041 5.00e-02 4.00e+02 6.27e-02 6.28e+00 pdb=" N PRO A 25 " 0.108 5.00e-02 4.00e+02 pdb=" CA PRO A 25 " -0.032 5.00e-02 4.00e+02 pdb=" CD PRO A 25 " -0.035 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU B 24 " 0.041 5.00e-02 4.00e+02 6.22e-02 6.20e+00 pdb=" N PRO B 25 " -0.108 5.00e-02 4.00e+02 pdb=" CA PRO B 25 " 0.032 5.00e-02 4.00e+02 pdb=" CD PRO B 25 " 0.035 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C MET A 72 " 0.035 5.00e-02 4.00e+02 5.29e-02 4.47e+00 pdb=" N PRO A 73 " -0.091 5.00e-02 4.00e+02 pdb=" CA PRO A 73 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO A 73 " 0.029 5.00e-02 4.00e+02 ... (remaining 1323 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 771 2.74 - 3.28: 8360 3.28 - 3.82: 13396 3.82 - 4.36: 15038 4.36 - 4.90: 26476 Nonbonded interactions: 64041 Sorted by model distance: nonbonded pdb=" O CYS A 449 " pdb=" OG SER A 455 " model vdw 2.201 3.040 nonbonded pdb=" O CYS B 449 " pdb=" OG SER B 455 " model vdw 2.203 3.040 nonbonded pdb=" O MET B 136 " pdb=" OG1 THR B 255 " model vdw 2.355 3.040 nonbonded pdb=" O MET A 136 " pdb=" OG1 THR A 255 " model vdw 2.357 3.040 nonbonded pdb=" O LEU A 138 " pdb="NA NA A 602 " model vdw 2.361 2.470 ... (remaining 64036 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' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.230 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: 0.320 Check model and map are aligned: 0.060 Set scattering table: 0.080 Process input model: 21.670 Find NCS groups from input model: 0.150 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:2.900 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 26.450 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8207 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 8142 Z= 0.214 Angle : 0.606 7.259 11132 Z= 0.320 Chirality : 0.042 0.134 1342 Planarity : 0.006 0.063 1326 Dihedral : 13.091 72.582 2794 Min Nonbonded Distance : 2.201 Molprobity Statistics. All-atom Clashscore : 8.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.70 % Favored : 95.30 % Rotamer: Outliers : 0.00 % Allowed : 0.12 % Favored : 99.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.63 (0.29), residues: 1000 helix: 2.10 (0.20), residues: 684 sheet: None (None), residues: 0 loop : -1.29 (0.39), residues: 316 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP B 433 HIS 0.005 0.001 HIS A 544 PHE 0.014 0.001 PHE B 287 TYR 0.010 0.001 TYR A 81 ARG 0.004 0.001 ARG A 277 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2000 Ramachandran restraints generated. 1000 Oldfield, 0 Emsley, 1000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2000 Ramachandran restraints generated. 1000 Oldfield, 0 Emsley, 1000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 129 residues out of total 876 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 129 time to evaluate : 0.926 Fit side-chains REVERT: B 375 LEU cc_start: 0.6527 (tp) cc_final: 0.6310 (tp) outliers start: 0 outliers final: 0 residues processed: 129 average time/residue: 0.1696 time to fit residues: 31.5542 Evaluate side-chains 115 residues out of total 876 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 115 time to evaluate : 0.917 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 84 optimal weight: 0.6980 chunk 75 optimal weight: 3.9990 chunk 42 optimal weight: 3.9990 chunk 25 optimal weight: 5.9990 chunk 51 optimal weight: 3.9990 chunk 40 optimal weight: 0.5980 chunk 78 optimal weight: 1.9990 chunk 30 optimal weight: 10.0000 chunk 47 optimal weight: 5.9990 chunk 58 optimal weight: 2.9990 chunk 90 optimal weight: 0.4980 overall best weight: 1.3584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 536 ASN A 490 ASN ** A 544 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 = 0.3819 r_free = 0.3819 target = 0.137635 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3429 r_free = 0.3429 target = 0.107985 restraints weight = 13841.437| |-----------------------------------------------------------------------------| r_work (start): 0.3433 rms_B_bonded: 2.61 r_work: 0.3299 rms_B_bonded: 3.60 restraints_weight: 0.5000 r_work (final): 0.3299 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8461 moved from start: 0.0995 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 8142 Z= 0.250 Angle : 0.600 9.513 11132 Z= 0.300 Chirality : 0.042 0.138 1342 Planarity : 0.006 0.063 1326 Dihedral : 4.210 22.063 1054 Min Nonbonded Distance : 2.312 Molprobity Statistics. All-atom Clashscore : 6.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.80 % Favored : 95.20 % Rotamer: Outliers : 0.81 % Allowed : 9.86 % Favored : 89.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.55 (0.28), residues: 1000 helix: 1.99 (0.20), residues: 690 sheet: None (None), residues: 0 loop : -1.25 (0.39), residues: 310 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 424 HIS 0.009 0.002 HIS B 544 PHE 0.017 0.001 PHE B 527 TYR 0.007 0.001 TYR B 81 ARG 0.003 0.001 ARG A 277 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2000 Ramachandran restraints generated. 1000 Oldfield, 0 Emsley, 1000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2000 Ramachandran restraints generated. 1000 Oldfield, 0 Emsley, 1000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 125 residues out of total 876 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 118 time to evaluate : 0.848 Fit side-chains REVERT: B 375 LEU cc_start: 0.6685 (tp) cc_final: 0.6477 (tp) REVERT: A 375 LEU cc_start: 0.6715 (tp) cc_final: 0.6498 (tp) outliers start: 7 outliers final: 2 residues processed: 120 average time/residue: 0.1615 time to fit residues: 27.9877 Evaluate side-chains 117 residues out of total 876 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 115 time to evaluate : 0.840 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 112 MET Chi-restraints excluded: chain A residue 112 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 61 optimal weight: 0.9990 chunk 78 optimal weight: 2.9990 chunk 11 optimal weight: 1.9990 chunk 6 optimal weight: 4.9990 chunk 41 optimal weight: 0.7980 chunk 60 optimal weight: 2.9990 chunk 73 optimal weight: 3.9990 chunk 76 optimal weight: 1.9990 chunk 3 optimal weight: 2.9990 chunk 40 optimal weight: 0.4980 chunk 58 optimal weight: 2.9990 overall best weight: 1.2586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 335 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3808 r_free = 0.3808 target = 0.136994 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3422 r_free = 0.3422 target = 0.107650 restraints weight = 13881.110| |-----------------------------------------------------------------------------| r_work (start): 0.3397 rms_B_bonded: 2.58 r_work: 0.3277 rms_B_bonded: 3.46 restraints_weight: 0.5000 r_work (final): 0.3277 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8456 moved from start: 0.1287 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 8142 Z= 0.239 Angle : 0.574 9.274 11132 Z= 0.288 Chirality : 0.041 0.141 1342 Planarity : 0.005 0.061 1326 Dihedral : 4.216 22.401 1054 Min Nonbonded Distance : 2.286 Molprobity Statistics. All-atom Clashscore : 7.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.60 % Favored : 95.40 % Rotamer: Outliers : 1.16 % Allowed : 13.46 % Favored : 85.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.49 (0.28), residues: 1000 helix: 1.97 (0.20), residues: 690 sheet: None (None), residues: 0 loop : -1.35 (0.39), residues: 310 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 424 HIS 0.009 0.001 HIS B 544 PHE 0.015 0.001 PHE A 527 TYR 0.006 0.001 TYR B 81 ARG 0.002 0.000 ARG A 277 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2000 Ramachandran restraints generated. 1000 Oldfield, 0 Emsley, 1000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2000 Ramachandran restraints generated. 1000 Oldfield, 0 Emsley, 1000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 132 residues out of total 876 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 122 time to evaluate : 0.823 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 335 GLN cc_start: 0.8224 (pp30) cc_final: 0.7948 (pp30) REVERT: B 375 LEU cc_start: 0.6750 (tp) cc_final: 0.6532 (tp) REVERT: A 237 ARG cc_start: 0.7659 (ttm110) cc_final: 0.7387 (ttm170) REVERT: A 375 LEU cc_start: 0.6786 (tp) cc_final: 0.6557 (tp) outliers start: 10 outliers final: 6 residues processed: 128 average time/residue: 0.1604 time to fit residues: 29.6991 Evaluate side-chains 122 residues out of total 876 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 116 time to evaluate : 0.822 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 112 MET Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 394 LEU Chi-restraints excluded: chain A residue 112 MET Chi-restraints excluded: chain A residue 157 GLN Chi-restraints excluded: chain A residue 158 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 8 optimal weight: 0.7980 chunk 96 optimal weight: 7.9990 chunk 51 optimal weight: 0.8980 chunk 3 optimal weight: 5.9990 chunk 60 optimal weight: 3.9990 chunk 92 optimal weight: 3.9990 chunk 86 optimal weight: 3.9990 chunk 47 optimal weight: 2.9990 chunk 39 optimal weight: 0.6980 chunk 90 optimal weight: 0.5980 chunk 27 optimal weight: 0.9990 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 335 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3823 r_free = 0.3823 target = 0.138030 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3441 r_free = 0.3441 target = 0.108882 restraints weight = 13711.652| |-----------------------------------------------------------------------------| r_work (start): 0.3437 rms_B_bonded: 2.55 r_work: 0.3313 rms_B_bonded: 3.53 restraints_weight: 0.5000 r_work (final): 0.3313 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8450 moved from start: 0.1455 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 8142 Z= 0.181 Angle : 0.545 8.637 11132 Z= 0.275 Chirality : 0.040 0.141 1342 Planarity : 0.005 0.061 1326 Dihedral : 4.103 22.254 1054 Min Nonbonded Distance : 2.280 Molprobity Statistics. All-atom Clashscore : 6.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.50 % Favored : 95.50 % Rotamer: Outliers : 1.74 % Allowed : 14.85 % Favored : 83.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.65 (0.28), residues: 1000 helix: 2.12 (0.20), residues: 690 sheet: None (None), residues: 0 loop : -1.36 (0.38), residues: 310 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 572 HIS 0.003 0.001 HIS A 544 PHE 0.010 0.001 PHE A 287 TYR 0.006 0.001 TYR B 81 ARG 0.004 0.000 ARG A 277 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2000 Ramachandran restraints generated. 1000 Oldfield, 0 Emsley, 1000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2000 Ramachandran restraints generated. 1000 Oldfield, 0 Emsley, 1000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 135 residues out of total 876 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 120 time to evaluate : 0.904 Fit side-chains revert: symmetry clash REVERT: B 375 LEU cc_start: 0.6718 (tp) cc_final: 0.6502 (tp) REVERT: A 335 GLN cc_start: 0.8272 (OUTLIER) cc_final: 0.8013 (pp30) REVERT: A 375 LEU cc_start: 0.6728 (tp) cc_final: 0.6509 (tp) outliers start: 15 outliers final: 6 residues processed: 130 average time/residue: 0.1614 time to fit residues: 30.3264 Evaluate side-chains 120 residues out of total 876 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 113 time to evaluate : 0.870 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 112 MET Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 158 ILE Chi-restraints excluded: chain B residue 394 LEU Chi-restraints excluded: chain A residue 112 MET Chi-restraints excluded: chain A residue 335 GLN Chi-restraints excluded: chain A residue 394 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 4 optimal weight: 0.9990 chunk 74 optimal weight: 10.0000 chunk 37 optimal weight: 0.9980 chunk 62 optimal weight: 1.9990 chunk 51 optimal weight: 1.9990 chunk 88 optimal weight: 6.9990 chunk 65 optimal weight: 0.5980 chunk 15 optimal weight: 0.9990 chunk 18 optimal weight: 1.9990 chunk 34 optimal weight: 0.4980 chunk 6 optimal weight: 0.0030 overall best weight: 0.6192 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 335 GLN A 338 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3832 r_free = 0.3832 target = 0.139021 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3452 r_free = 0.3452 target = 0.109947 restraints weight = 13686.230| |-----------------------------------------------------------------------------| r_work (start): 0.3448 rms_B_bonded: 2.58 r_work: 0.3326 rms_B_bonded: 3.54 restraints_weight: 0.5000 r_work (final): 0.3326 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8427 moved from start: 0.1584 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 8142 Z= 0.163 Angle : 0.550 8.137 11132 Z= 0.278 Chirality : 0.040 0.142 1342 Planarity : 0.005 0.060 1326 Dihedral : 4.039 22.045 1054 Min Nonbonded Distance : 2.279 Molprobity Statistics. All-atom Clashscore : 6.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.80 % Favored : 95.20 % Rotamer: Outliers : 1.74 % Allowed : 15.55 % Favored : 82.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.72 (0.28), residues: 1000 helix: 2.17 (0.20), residues: 692 sheet: None (None), residues: 0 loop : -1.36 (0.38), residues: 308 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 572 HIS 0.005 0.001 HIS A 544 PHE 0.009 0.001 PHE A 287 TYR 0.007 0.001 TYR B 81 ARG 0.002 0.000 ARG A 277 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2000 Ramachandran restraints generated. 1000 Oldfield, 0 Emsley, 1000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2000 Ramachandran restraints generated. 1000 Oldfield, 0 Emsley, 1000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 133 residues out of total 876 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 118 time to evaluate : 0.919 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 335 GLN cc_start: 0.8245 (OUTLIER) cc_final: 0.7973 (pp30) REVERT: B 375 LEU cc_start: 0.6664 (tp) cc_final: 0.6456 (tp) REVERT: A 375 LEU cc_start: 0.6665 (tp) cc_final: 0.6457 (tp) outliers start: 15 outliers final: 8 residues processed: 129 average time/residue: 0.1640 time to fit residues: 30.6950 Evaluate side-chains 120 residues out of total 876 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 111 time to evaluate : 0.893 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 112 MET Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 158 ILE Chi-restraints excluded: chain B residue 335 GLN Chi-restraints excluded: chain B residue 394 LEU Chi-restraints excluded: chain A residue 112 MET Chi-restraints excluded: chain A residue 157 GLN Chi-restraints excluded: chain A residue 158 ILE Chi-restraints excluded: chain A residue 394 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 9 optimal weight: 2.9990 chunk 37 optimal weight: 2.9990 chunk 19 optimal weight: 2.9990 chunk 99 optimal weight: 1.9990 chunk 38 optimal weight: 7.9990 chunk 35 optimal weight: 0.4980 chunk 75 optimal weight: 0.9990 chunk 14 optimal weight: 0.9990 chunk 73 optimal weight: 2.9990 chunk 10 optimal weight: 3.9990 chunk 90 optimal weight: 0.9980 overall best weight: 1.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 335 GLN A 335 GLN A 338 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3816 r_free = 0.3816 target = 0.137276 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3428 r_free = 0.3428 target = 0.107874 restraints weight = 13714.570| |-----------------------------------------------------------------------------| r_work (start): 0.3426 rms_B_bonded: 2.58 r_work: 0.3302 rms_B_bonded: 3.53 restraints_weight: 0.5000 r_work (final): 0.3302 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8447 moved from start: 0.1636 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 8142 Z= 0.215 Angle : 0.569 8.610 11132 Z= 0.285 Chirality : 0.041 0.146 1342 Planarity : 0.005 0.059 1326 Dihedral : 4.053 21.817 1054 Min Nonbonded Distance : 2.259 Molprobity Statistics. All-atom Clashscore : 7.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.60 % Favored : 95.40 % Rotamer: Outliers : 1.74 % Allowed : 16.01 % Favored : 82.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.70 (0.28), residues: 1000 helix: 2.18 (0.20), residues: 690 sheet: None (None), residues: 0 loop : -1.39 (0.38), residues: 310 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 424 HIS 0.002 0.001 HIS B 234 PHE 0.013 0.001 PHE B 527 TYR 0.012 0.001 TYR B 379 ARG 0.002 0.000 ARG B 277 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2000 Ramachandran restraints generated. 1000 Oldfield, 0 Emsley, 1000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2000 Ramachandran restraints generated. 1000 Oldfield, 0 Emsley, 1000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 129 residues out of total 876 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 114 time to evaluate : 0.847 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 375 LEU cc_start: 0.6766 (tp) cc_final: 0.6557 (tp) REVERT: A 375 LEU cc_start: 0.6769 (tp) cc_final: 0.6560 (tp) outliers start: 15 outliers final: 7 residues processed: 125 average time/residue: 0.1554 time to fit residues: 28.4649 Evaluate side-chains 118 residues out of total 876 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 111 time to evaluate : 0.827 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 112 MET Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 158 ILE Chi-restraints excluded: chain B residue 394 LEU Chi-restraints excluded: chain A residue 112 MET Chi-restraints excluded: chain A residue 157 GLN Chi-restraints excluded: chain A residue 158 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 97 optimal weight: 5.9990 chunk 54 optimal weight: 0.7980 chunk 85 optimal weight: 1.9990 chunk 87 optimal weight: 4.9990 chunk 47 optimal weight: 0.8980 chunk 79 optimal weight: 0.0060 chunk 45 optimal weight: 2.9990 chunk 27 optimal weight: 3.9990 chunk 31 optimal weight: 0.9990 chunk 77 optimal weight: 0.8980 chunk 82 optimal weight: 0.6980 overall best weight: 0.6596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 335 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3832 r_free = 0.3832 target = 0.138552 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3448 r_free = 0.3448 target = 0.109233 restraints weight = 13774.373| |-----------------------------------------------------------------------------| r_work (start): 0.3454 rms_B_bonded: 2.58 r_work: 0.3333 rms_B_bonded: 3.56 restraints_weight: 0.5000 r_work (final): 0.3333 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8432 moved from start: 0.1726 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 8142 Z= 0.164 Angle : 0.548 7.753 11132 Z= 0.274 Chirality : 0.040 0.152 1342 Planarity : 0.005 0.060 1326 Dihedral : 3.997 21.825 1054 Min Nonbonded Distance : 2.274 Molprobity Statistics. All-atom Clashscore : 7.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.00 % Favored : 95.00 % Rotamer: Outliers : 2.20 % Allowed : 16.13 % Favored : 81.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.80 (0.28), residues: 1000 helix: 2.26 (0.20), residues: 692 sheet: None (None), residues: 0 loop : -1.39 (0.38), residues: 308 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 572 HIS 0.006 0.001 HIS B 544 PHE 0.009 0.001 PHE A 287 TYR 0.012 0.001 TYR A 379 ARG 0.002 0.000 ARG B 277 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2000 Ramachandran restraints generated. 1000 Oldfield, 0 Emsley, 1000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2000 Ramachandran restraints generated. 1000 Oldfield, 0 Emsley, 1000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 132 residues out of total 876 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 113 time to evaluate : 0.865 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 375 LEU cc_start: 0.6740 (tp) cc_final: 0.6500 (tp) REVERT: A 375 LEU cc_start: 0.6751 (tp) cc_final: 0.6496 (tp) outliers start: 19 outliers final: 11 residues processed: 127 average time/residue: 0.1526 time to fit residues: 28.5466 Evaluate side-chains 122 residues out of total 876 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 111 time to evaluate : 0.993 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 28 ILE Chi-restraints excluded: chain B residue 112 MET Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 158 ILE Chi-restraints excluded: chain B residue 394 LEU Chi-restraints excluded: chain B residue 528 LEU Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 112 MET Chi-restraints excluded: chain A residue 157 GLN Chi-restraints excluded: chain A residue 158 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 53 optimal weight: 5.9990 chunk 52 optimal weight: 0.6980 chunk 92 optimal weight: 0.0370 chunk 30 optimal weight: 2.9990 chunk 28 optimal weight: 1.9990 chunk 24 optimal weight: 9.9990 chunk 97 optimal weight: 2.9990 chunk 93 optimal weight: 0.0020 chunk 16 optimal weight: 0.7980 chunk 23 optimal weight: 1.9990 chunk 11 optimal weight: 0.9980 overall best weight: 0.5066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 335 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3846 r_free = 0.3846 target = 0.139537 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3469 r_free = 0.3469 target = 0.110514 restraints weight = 13821.999| |-----------------------------------------------------------------------------| r_work (start): 0.3472 rms_B_bonded: 2.57 r_work: 0.3346 rms_B_bonded: 3.59 restraints_weight: 0.5000 r_work (final): 0.3346 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8414 moved from start: 0.1805 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 8142 Z= 0.153 Angle : 0.547 7.293 11132 Z= 0.272 Chirality : 0.040 0.169 1342 Planarity : 0.005 0.060 1326 Dihedral : 3.953 21.974 1054 Min Nonbonded Distance : 2.279 Molprobity Statistics. All-atom Clashscore : 6.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.80 % Favored : 95.20 % Rotamer: Outliers : 2.20 % Allowed : 16.01 % Favored : 81.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.83 (0.28), residues: 1000 helix: 2.30 (0.20), residues: 692 sheet: None (None), residues: 0 loop : -1.42 (0.38), residues: 308 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 572 HIS 0.004 0.001 HIS B 544 PHE 0.009 0.001 PHE B 287 TYR 0.011 0.001 TYR B 379 ARG 0.002 0.000 ARG B 277 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2000 Ramachandran restraints generated. 1000 Oldfield, 0 Emsley, 1000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2000 Ramachandran restraints generated. 1000 Oldfield, 0 Emsley, 1000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 131 residues out of total 876 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 112 time to evaluate : 0.856 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 375 LEU cc_start: 0.6745 (tp) cc_final: 0.6499 (tp) REVERT: A 375 LEU cc_start: 0.6767 (tp) cc_final: 0.6520 (tp) outliers start: 19 outliers final: 13 residues processed: 125 average time/residue: 0.1534 time to fit residues: 28.2670 Evaluate side-chains 122 residues out of total 876 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 109 time to evaluate : 0.816 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 28 ILE Chi-restraints excluded: chain B residue 112 MET Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 158 ILE Chi-restraints excluded: chain B residue 394 LEU Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 28 ILE Chi-restraints excluded: chain A residue 112 MET Chi-restraints excluded: chain A residue 157 GLN Chi-restraints excluded: chain A residue 158 ILE Chi-restraints excluded: chain A residue 394 LEU Chi-restraints excluded: chain A residue 435 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 66 optimal weight: 8.9990 chunk 5 optimal weight: 0.5980 chunk 42 optimal weight: 0.0470 chunk 16 optimal weight: 5.9990 chunk 60 optimal weight: 4.9990 chunk 38 optimal weight: 2.9990 chunk 46 optimal weight: 0.0060 chunk 10 optimal weight: 5.9990 chunk 44 optimal weight: 3.9990 chunk 79 optimal weight: 0.0010 chunk 20 optimal weight: 0.8980 overall best weight: 0.3100 ------------------------------------------------------------------------------- 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 = 0.3872 r_free = 0.3872 target = 0.141315 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3497 r_free = 0.3497 target = 0.112136 restraints weight = 13980.686| |-----------------------------------------------------------------------------| r_work (start): 0.3507 rms_B_bonded: 2.62 r_work: 0.3385 rms_B_bonded: 3.60 restraints_weight: 0.5000 r_work (final): 0.3385 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8377 moved from start: 0.1938 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 8142 Z= 0.137 Angle : 0.533 7.132 11132 Z= 0.266 Chirality : 0.040 0.174 1342 Planarity : 0.005 0.061 1326 Dihedral : 3.832 21.384 1054 Min Nonbonded Distance : 2.298 Molprobity Statistics. All-atom Clashscore : 6.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.70 % Favored : 95.30 % Rotamer: Outliers : 1.62 % Allowed : 16.13 % Favored : 82.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.77 (0.28), residues: 1000 helix: 2.23 (0.20), residues: 708 sheet: None (None), residues: 0 loop : -1.61 (0.38), residues: 292 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 572 HIS 0.004 0.001 HIS B 544 PHE 0.008 0.001 PHE B 287 TYR 0.012 0.001 TYR B 379 ARG 0.002 0.000 ARG A 277 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2000 Ramachandran restraints generated. 1000 Oldfield, 0 Emsley, 1000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2000 Ramachandran restraints generated. 1000 Oldfield, 0 Emsley, 1000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 130 residues out of total 876 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 116 time to evaluate : 0.883 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 375 LEU cc_start: 0.6675 (tp) cc_final: 0.6422 (tp) REVERT: A 375 LEU cc_start: 0.6708 (tp) cc_final: 0.6447 (tp) outliers start: 14 outliers final: 11 residues processed: 126 average time/residue: 0.1734 time to fit residues: 31.1257 Evaluate side-chains 118 residues out of total 876 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 107 time to evaluate : 0.874 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 28 ILE Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 158 ILE Chi-restraints excluded: chain B residue 394 LEU Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 28 ILE Chi-restraints excluded: chain A residue 157 GLN Chi-restraints excluded: chain A residue 158 ILE Chi-restraints excluded: chain A residue 394 LEU Chi-restraints excluded: chain A residue 435 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 26 optimal weight: 0.6980 chunk 4 optimal weight: 1.9990 chunk 37 optimal weight: 5.9990 chunk 88 optimal weight: 0.8980 chunk 27 optimal weight: 0.8980 chunk 28 optimal weight: 0.9980 chunk 73 optimal weight: 0.7980 chunk 52 optimal weight: 0.0060 chunk 8 optimal weight: 2.9990 chunk 18 optimal weight: 0.9980 chunk 74 optimal weight: 0.3980 overall best weight: 0.5596 ------------------------------------------------------------------------------- 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 = 0.3863 r_free = 0.3863 target = 0.140269 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3488 r_free = 0.3488 target = 0.111354 restraints weight = 13709.586| |-----------------------------------------------------------------------------| r_work (start): 0.3492 rms_B_bonded: 2.56 r_work: 0.3366 rms_B_bonded: 3.55 restraints_weight: 0.5000 r_work (final): 0.3366 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8395 moved from start: 0.1977 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 8142 Z= 0.156 Angle : 0.543 7.403 11132 Z= 0.270 Chirality : 0.040 0.189 1342 Planarity : 0.005 0.060 1326 Dihedral : 3.849 21.197 1054 Min Nonbonded Distance : 2.270 Molprobity Statistics. All-atom Clashscore : 6.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.90 % Favored : 95.10 % Rotamer: Outliers : 1.74 % Allowed : 16.36 % Favored : 81.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.78 (0.28), residues: 1000 helix: 2.24 (0.20), residues: 706 sheet: None (None), residues: 0 loop : -1.60 (0.38), residues: 294 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 572 HIS 0.003 0.001 HIS B 544 PHE 0.011 0.001 PHE A 287 TYR 0.011 0.001 TYR B 379 ARG 0.002 0.000 ARG A 272 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2000 Ramachandran restraints generated. 1000 Oldfield, 0 Emsley, 1000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2000 Ramachandran restraints generated. 1000 Oldfield, 0 Emsley, 1000 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 126 residues out of total 876 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 111 time to evaluate : 0.916 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 375 LEU cc_start: 0.6690 (tp) cc_final: 0.6439 (tp) REVERT: B 447 ASP cc_start: 0.8318 (t0) cc_final: 0.8052 (t0) REVERT: A 146 MET cc_start: 0.8490 (tmm) cc_final: 0.8276 (tmm) REVERT: A 375 LEU cc_start: 0.6694 (tp) cc_final: 0.6441 (tp) REVERT: A 447 ASP cc_start: 0.8309 (t0) cc_final: 0.8044 (t0) outliers start: 15 outliers final: 12 residues processed: 122 average time/residue: 0.1852 time to fit residues: 31.6246 Evaluate side-chains 125 residues out of total 876 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 113 time to evaluate : 0.871 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 28 ILE Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 158 ILE Chi-restraints excluded: chain B residue 394 LEU Chi-restraints excluded: chain B residue 435 ILE Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 28 ILE Chi-restraints excluded: chain A residue 157 GLN Chi-restraints excluded: chain A residue 158 ILE Chi-restraints excluded: chain A residue 394 LEU Chi-restraints excluded: chain A residue 435 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 100 random chunks: chunk 87 optimal weight: 2.9990 chunk 65 optimal weight: 2.9990 chunk 68 optimal weight: 1.9990 chunk 90 optimal weight: 0.6980 chunk 96 optimal weight: 0.0470 chunk 45 optimal weight: 3.9990 chunk 76 optimal weight: 0.9990 chunk 84 optimal weight: 0.7980 chunk 0 optimal weight: 10.0000 chunk 42 optimal weight: 0.0070 chunk 47 optimal weight: 3.9990 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 = 0.3860 r_free = 0.3860 target = 0.140354 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3486 r_free = 0.3486 target = 0.111349 restraints weight = 13748.972| |-----------------------------------------------------------------------------| r_work (start): 0.3494 rms_B_bonded: 2.58 r_work: 0.3366 rms_B_bonded: 3.62 restraints_weight: 0.5000 r_work (final): 0.3366 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8386 moved from start: 0.2020 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 8142 Z= 0.152 Angle : 0.540 6.596 11132 Z= 0.270 Chirality : 0.040 0.185 1342 Planarity : 0.005 0.060 1326 Dihedral : 3.834 21.054 1054 Min Nonbonded Distance : 2.275 Molprobity Statistics. All-atom Clashscore : 6.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.20 % Favored : 94.80 % Rotamer: Outliers : 1.39 % Allowed : 16.47 % Favored : 82.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.80 (0.28), residues: 1000 helix: 2.23 (0.20), residues: 708 sheet: None (None), residues: 0 loop : -1.55 (0.38), residues: 292 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 572 HIS 0.003 0.001 HIS B 544 PHE 0.011 0.001 PHE A 287 TYR 0.011 0.001 TYR B 379 ARG 0.003 0.000 ARG A 272 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3337.54 seconds wall clock time: 58 minutes 9.62 seconds (3489.62 seconds total)