Starting phenix.real_space_refine on Mon Feb 10 22:36:02 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8qrw_18628/02_2025/8qrw_18628.cif Found real_map, /net/cci-nas-00/data/ceres_data/8qrw_18628/02_2025/8qrw_18628.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8qrw_18628/02_2025/8qrw_18628.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8qrw_18628/02_2025/8qrw_18628.map" model { file = "/net/cci-nas-00/data/ceres_data/8qrw_18628/02_2025/8qrw_18628.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8qrw_18628/02_2025/8qrw_18628.cif" } resolution = 3.0 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= 0.594 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 15 5.16 5 Na 1 4.78 5 C 2044 2.51 5 N 509 2.21 5 O 542 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 4 residue(s): 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib" Total number of atoms: 3111 Number of models: 1 Model: "" Number of chains: 2 Chain: "B" Number of atoms: 3110 Number of conformers: 1 Conformer: "" Number of residues, atoms: 419, 3110 Classifications: {'peptide': 419} Link IDs: {'PTRANS': 16, 'TRANS': 402} Chain breaks: 2 Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' NA': 1} Classifications: {'undetermined': 1} Time building chain proxies: 2.58, per 1000 atoms: 0.83 Number of scatterers: 3111 At special positions: 0 Unit cell: (68.474, 61.32, 74.606, 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 15 16.00 Na 1 11.00 O 542 8.00 N 509 7.00 C 2044 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: 0.88 Conformation dependent library (CDL) restraints added in 371.1 milliseconds 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 758 Finding SS restraints... Secondary structure from input PDB file: 18 helices and 1 sheets defined 86.2% alpha, 3.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.34 Creating SS restraints... Processing helix chain 'B' and resid 49 through 75 removed outlier: 4.002A pdb=" N VAL B 62 " --> pdb=" O THR B 58 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N VAL B 63 " --> pdb=" O VAL B 59 " (cutoff:3.500A) Processing helix chain 'B' and resid 76 through 118 removed outlier: 3.526A pdb=" N ALA B 80 " --> pdb=" O GLY B 76 " (cutoff:3.500A) Proline residue: B 83 - end of helix Proline residue: B 92 - end of helix removed outlier: 3.639A pdb=" N ILE B 103 " --> pdb=" O LEU B 99 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ILE B 104 " --> pdb=" O LEU B 100 " (cutoff:3.500A) removed outlier: 4.650A pdb=" N LEU B 105 " --> pdb=" O ARG B 101 " (cutoff:3.500A) Proline residue: B 106 - end of helix Processing helix chain 'B' and resid 120 through 152 Processing helix chain 'B' and resid 179 through 192 removed outlier: 3.506A pdb=" N PHE B 192 " --> pdb=" O ALA B 188 " (cutoff:3.500A) Processing helix chain 'B' and resid 195 through 200 Processing helix chain 'B' and resid 230 through 249 removed outlier: 3.654A pdb=" N GLY B 249 " --> pdb=" O LEU B 245 " (cutoff:3.500A) Processing helix chain 'B' and resid 252 through 291 removed outlier: 3.814A pdb=" N TRP B 275 " --> pdb=" O SER B 271 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N TYR B 276 " --> pdb=" O TRP B 272 " (cutoff:3.500A) Proline residue: B 278 - end of helix Processing helix chain 'B' and resid 294 through 319 removed outlier: 5.611A pdb=" N LYS B 304 " --> pdb=" O ALA B 300 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N TYR B 305 " --> pdb=" O ARG B 301 " (cutoff:3.500A) Processing helix chain 'B' and resid 319 through 330 Processing helix chain 'B' and resid 332 through 339 removed outlier: 3.596A pdb=" N PHE B 336 " --> pdb=" O ASN B 332 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLY B 339 " --> pdb=" O ARG B 335 " (cutoff:3.500A) Processing helix chain 'B' and resid 340 through 351 Processing helix chain 'B' and resid 352 through 367 removed outlier: 3.680A pdb=" N THR B 356 " --> pdb=" O SER B 352 " (cutoff:3.500A) Proline residue: B 358 - end of helix Processing helix chain 'B' and resid 371 through 386 removed outlier: 3.908A pdb=" N PHE B 377 " --> pdb=" O HIS B 373 " (cutoff:3.500A) Proline residue: B 380 - end of helix removed outlier: 3.737A pdb=" N THR B 384 " --> pdb=" O PRO B 380 " (cutoff:3.500A) Processing helix chain 'B' and resid 387 through 405 Processing helix chain 'B' and resid 410 through 426 removed outlier: 4.029A pdb=" N VAL B 426 " --> pdb=" O THR B 422 " (cutoff:3.500A) Processing helix chain 'B' and resid 432 through 447 removed outlier: 3.925A pdb=" N VAL B 436 " --> pdb=" O PRO B 432 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N THR B 438 " --> pdb=" O GLY B 434 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N LEU B 439 " --> pdb=" O GLY B 435 " (cutoff:3.500A) Processing helix chain 'B' and resid 452 through 458 removed outlier: 3.747A pdb=" N ILE B 456 " --> pdb=" O HIS B 452 " (cutoff:3.500A) Processing helix chain 'B' and resid 459 through 487 removed outlier: 4.446A pdb=" N ARG B 465 " --> pdb=" O TRP B 461 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LEU B 470 " --> pdb=" O SER B 466 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N GLY B 474 " --> pdb=" O LEU B 470 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N ASP B 475 " --> pdb=" O ASN B 471 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ASN B 484 " --> pdb=" O GLY B 480 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'B' and resid 202 through 210 252 hydrogen bonds defined for protein. 756 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 0.90 Time building geometry restraints manager: 0.91 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 984 1.34 - 1.46: 413 1.46 - 1.57: 1745 1.57 - 1.69: 0 1.69 - 1.81: 24 Bond restraints: 3166 Sorted by residual: bond pdb=" C ASN B 447 " pdb=" N LEU B 448 " ideal model delta sigma weight residual 1.333 1.370 -0.037 2.74e-02 1.33e+03 1.84e+00 bond pdb=" CA VAL B 220 " pdb=" CB VAL B 220 " ideal model delta sigma weight residual 1.537 1.527 0.010 1.29e-02 6.01e+03 6.47e-01 bond pdb=" CB ASN B 332 " pdb=" CG ASN B 332 " ideal model delta sigma weight residual 1.516 1.533 -0.017 2.50e-02 1.60e+03 4.66e-01 bond pdb=" CG LEU B 112 " pdb=" CD1 LEU B 112 " ideal model delta sigma weight residual 1.521 1.502 0.019 3.30e-02 9.18e+02 3.44e-01 bond pdb=" CA MET B 387 " pdb=" C MET B 387 " ideal model delta sigma weight residual 1.523 1.532 -0.009 1.61e-02 3.86e+03 3.20e-01 ... (remaining 3161 not shown) Histogram of bond angle deviations from ideal: 0.00 - 0.86: 4039 0.86 - 1.71: 221 1.71 - 2.57: 32 2.57 - 3.42: 12 3.42 - 4.28: 9 Bond angle restraints: 4313 Sorted by residual: angle pdb=" N THR B 207 " pdb=" CA THR B 207 " pdb=" C THR B 207 " ideal model delta sigma weight residual 109.95 107.48 2.47 1.44e+00 4.82e-01 2.95e+00 angle pdb=" N VAL B 385 " pdb=" CA VAL B 385 " pdb=" C VAL B 385 " ideal model delta sigma weight residual 109.34 112.66 -3.32 2.08e+00 2.31e-01 2.55e+00 angle pdb=" N ALA B 157 " pdb=" CA ALA B 157 " pdb=" C ALA B 157 " ideal model delta sigma weight residual 112.57 110.96 1.61 1.13e+00 7.83e-01 2.03e+00 angle pdb=" CA LEU B 105 " pdb=" C LEU B 105 " pdb=" N PRO B 106 " ideal model delta sigma weight residual 118.44 120.52 -2.08 1.59e+00 3.96e-01 1.71e+00 angle pdb=" CB LYS B 247 " pdb=" CG LYS B 247 " pdb=" CD LYS B 247 " ideal model delta sigma weight residual 111.30 114.28 -2.98 2.30e+00 1.89e-01 1.68e+00 ... (remaining 4308 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.24: 1658 15.24 - 30.48: 139 30.48 - 45.72: 47 45.72 - 60.96: 10 60.96 - 76.20: 3 Dihedral angle restraints: 1857 sinusoidal: 676 harmonic: 1181 Sorted by residual: dihedral pdb=" CA LEU B 151 " pdb=" C LEU B 151 " pdb=" N ALA B 152 " pdb=" CA ALA B 152 " ideal model delta harmonic sigma weight residual 180.00 163.79 16.21 0 5.00e+00 4.00e-02 1.05e+01 dihedral pdb=" CA ARG B 330 " pdb=" CB ARG B 330 " pdb=" CG ARG B 330 " pdb=" CD ARG B 330 " ideal model delta sinusoidal sigma weight residual -60.00 -116.24 56.24 3 1.50e+01 4.44e-03 9.39e+00 dihedral pdb=" CG ARG B 330 " pdb=" CD ARG B 330 " pdb=" NE ARG B 330 " pdb=" CZ ARG B 330 " ideal model delta sinusoidal sigma weight residual -180.00 -138.62 -41.38 2 1.50e+01 4.44e-03 9.32e+00 ... (remaining 1854 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.025: 357 0.025 - 0.049: 93 0.049 - 0.073: 56 0.073 - 0.098: 30 0.098 - 0.122: 5 Chirality restraints: 541 Sorted by residual: chirality pdb=" CA PRO B 121 " pdb=" N PRO B 121 " pdb=" C PRO B 121 " pdb=" CB PRO B 121 " both_signs ideal model delta sigma weight residual False 2.72 2.60 0.12 2.00e-01 2.50e+01 3.74e-01 chirality pdb=" CA VAL B 222 " pdb=" N VAL B 222 " pdb=" C VAL B 222 " pdb=" CB VAL B 222 " both_signs ideal model delta sigma weight residual False 2.44 2.56 -0.12 2.00e-01 2.50e+01 3.58e-01 chirality pdb=" CA ILE B 431 " pdb=" N ILE B 431 " pdb=" C ILE B 431 " pdb=" CB ILE B 431 " both_signs ideal model delta sigma weight residual False 2.43 2.54 -0.11 2.00e-01 2.50e+01 3.06e-01 ... (remaining 538 not shown) Planarity restraints: 533 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP B 120 " 0.031 5.00e-02 4.00e+02 4.70e-02 3.54e+00 pdb=" N PRO B 121 " -0.081 5.00e-02 4.00e+02 pdb=" CA PRO B 121 " 0.024 5.00e-02 4.00e+02 pdb=" CD PRO B 121 " 0.026 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR B 342 " 0.031 5.00e-02 4.00e+02 4.67e-02 3.48e+00 pdb=" N PRO B 343 " -0.081 5.00e-02 4.00e+02 pdb=" CA PRO B 343 " 0.024 5.00e-02 4.00e+02 pdb=" CD PRO B 343 " 0.026 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CD ARG B 211 " -0.127 9.50e-02 1.11e+02 5.72e-02 2.31e+00 pdb=" NE ARG B 211 " 0.011 2.00e-02 2.50e+03 pdb=" CZ ARG B 211 " -0.008 2.00e-02 2.50e+03 pdb=" NH1 ARG B 211 " 0.004 2.00e-02 2.50e+03 pdb=" NH2 ARG B 211 " -0.001 2.00e-02 2.50e+03 ... (remaining 530 not shown) Histogram of nonbonded interaction distances: 2.19 - 2.73: 169 2.73 - 3.27: 3313 3.27 - 3.82: 5360 3.82 - 4.36: 5904 4.36 - 4.90: 10773 Nonbonded interactions: 25519 Sorted by model distance: nonbonded pdb=" O ASN B 471 " pdb="NA NA B 601 " model vdw 2.188 2.470 nonbonded pdb=" O ASN B 386 " pdb="NA NA B 601 " model vdw 2.241 2.470 nonbonded pdb=" OD2 ASP B 182 " pdb=" OH TYR B 208 " model vdw 2.377 3.040 nonbonded pdb=" O VAL B 463 " pdb=" OG SER B 466 " model vdw 2.405 3.040 nonbonded pdb=" N ASP B 410 " pdb=" OD1 ASP B 410 " model vdw 2.428 3.120 ... (remaining 25514 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.690 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: 0.000 Extract box with map and model: 0.120 Check model and map are aligned: 0.030 Set scattering table: 0.030 Process input model: 12.610 Find NCS groups from input model: 0.030 Set up NCS constraints: 0.010 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:13.220 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 26.740 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8141 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 : 0.002 0.037 3166 Z= 0.153 Angle : 0.497 4.281 4313 Z= 0.285 Chirality : 0.035 0.122 541 Planarity : 0.005 0.057 533 Dihedral : 13.750 76.201 1099 Min Nonbonded Distance : 2.188 Molprobity Statistics. All-atom Clashscore : 4.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.21 % Favored : 98.79 % Rotamer: Outliers : 0.00 % Allowed : 11.59 % Favored : 88.41 % 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: 2.07 (0.44), residues: 413 helix: 1.85 (0.31), residues: 330 sheet: -1.03 (1.22), residues: 20 loop : -0.21 (0.82), residues: 63 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP B 275 HIS 0.001 0.000 HIS B 313 PHE 0.006 0.001 PHE B 237 TYR 0.007 0.001 TYR B 334 ARG 0.010 0.001 ARG B 211 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 42 residues out of total 328 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 42 time to evaluate : 0.311 Fit side-chains REVERT: B 362 LYS cc_start: 0.8430 (ttpt) cc_final: 0.8156 (ttpp) outliers start: 0 outliers final: 0 residues processed: 42 average time/residue: 1.1579 time to fit residues: 50.2201 Evaluate side-chains 33 residues out of total 328 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 33 time to evaluate : 0.340 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 34 optimal weight: 0.8980 chunk 31 optimal weight: 0.6980 chunk 17 optimal weight: 0.7980 chunk 10 optimal weight: 0.0040 chunk 20 optimal weight: 0.9990 chunk 16 optimal weight: 0.9990 chunk 32 optimal weight: 2.9990 chunk 12 optimal weight: 0.5980 chunk 19 optimal weight: 0.5980 chunk 23 optimal weight: 1.9990 chunk 37 optimal weight: 4.9990 overall best weight: 0.5392 ------------------------------------------------------------------------------- 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 = 0.3550 r_free = 0.3550 target = 0.138495 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3128 r_free = 0.3128 target = 0.105150 restraints weight = 3581.099| |-----------------------------------------------------------------------------| r_work (start): 0.3092 rms_B_bonded: 1.78 r_work: 0.2968 rms_B_bonded: 2.51 restraints_weight: 0.5000 r_work: 0.2839 rms_B_bonded: 4.05 restraints_weight: 0.2500 r_work (final): 0.2839 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8087 moved from start: 0.1189 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 3166 Z= 0.186 Angle : 0.529 7.228 4313 Z= 0.264 Chirality : 0.038 0.129 541 Planarity : 0.005 0.054 533 Dihedral : 3.652 14.065 439 Min Nonbonded Distance : 2.333 Molprobity Statistics. All-atom Clashscore : 2.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.73 % Favored : 99.27 % Rotamer: Outliers : 3.66 % Allowed : 9.76 % Favored : 86.59 % 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: 2.55 (0.42), residues: 413 helix: 2.12 (0.29), residues: 340 sheet: -0.94 (1.25), residues: 20 loop : 0.07 (0.81), residues: 53 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 461 HIS 0.001 0.001 HIS B 316 PHE 0.009 0.001 PHE B 89 TYR 0.009 0.001 TYR B 334 ARG 0.003 0.000 ARG B 211 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 49 residues out of total 328 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 37 time to evaluate : 0.355 Fit side-chains REVERT: B 132 LEU cc_start: 0.7961 (OUTLIER) cc_final: 0.7669 (mm) REVERT: B 209 GLU cc_start: 0.7471 (OUTLIER) cc_final: 0.7127 (mt-10) outliers start: 12 outliers final: 3 residues processed: 45 average time/residue: 1.0101 time to fit residues: 47.1310 Evaluate side-chains 39 residues out of total 328 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 34 time to evaluate : 0.304 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 55 VAL Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 209 GLU Chi-restraints excluded: chain B residue 342 THR Chi-restraints excluded: chain B residue 466 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 36 optimal weight: 9.9990 chunk 7 optimal weight: 0.8980 chunk 6 optimal weight: 0.6980 chunk 29 optimal weight: 1.9990 chunk 8 optimal weight: 0.9990 chunk 21 optimal weight: 0.6980 chunk 14 optimal weight: 0.9990 chunk 30 optimal weight: 0.9990 chunk 35 optimal weight: 0.9980 chunk 27 optimal weight: 0.9990 chunk 3 optimal weight: 5.9990 overall best weight: 0.8582 ------------------------------------------------------------------------------- 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 = 0.3523 r_free = 0.3523 target = 0.136446 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3116 r_free = 0.3116 target = 0.104217 restraints weight = 3584.919| |-----------------------------------------------------------------------------| r_work (start): 0.3095 rms_B_bonded: 1.66 r_work: 0.2977 rms_B_bonded: 2.30 restraints_weight: 0.5000 r_work: 0.2849 rms_B_bonded: 3.72 restraints_weight: 0.2500 r_work (final): 0.2849 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7898 moved from start: 0.1376 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 3166 Z= 0.244 Angle : 0.575 13.211 4313 Z= 0.275 Chirality : 0.039 0.130 541 Planarity : 0.005 0.052 533 Dihedral : 3.672 13.774 439 Min Nonbonded Distance : 2.262 Molprobity Statistics. All-atom Clashscore : 2.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.73 % Favored : 99.27 % Rotamer: Outliers : 3.66 % Allowed : 10.06 % Favored : 86.28 % 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: 2.42 (0.41), residues: 413 helix: 2.02 (0.28), residues: 340 sheet: -1.05 (1.23), residues: 20 loop : 0.11 (0.77), residues: 53 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP B 461 HIS 0.002 0.001 HIS B 313 PHE 0.009 0.001 PHE B 89 TYR 0.013 0.001 TYR B 334 ARG 0.005 0.000 ARG B 211 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 47 residues out of total 328 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 35 time to evaluate : 0.347 Fit side-chains REVERT: B 132 LEU cc_start: 0.7690 (OUTLIER) cc_final: 0.7368 (mm) REVERT: B 209 GLU cc_start: 0.7104 (OUTLIER) cc_final: 0.6854 (mt-10) outliers start: 12 outliers final: 4 residues processed: 43 average time/residue: 1.1091 time to fit residues: 49.3848 Evaluate side-chains 39 residues out of total 328 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 33 time to evaluate : 0.348 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 55 VAL Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 209 GLU Chi-restraints excluded: chain B residue 288 LYS Chi-restraints excluded: chain B residue 289 ILE Chi-restraints excluded: chain B residue 466 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 9 optimal weight: 0.8980 chunk 25 optimal weight: 0.5980 chunk 12 optimal weight: 0.9980 chunk 6 optimal weight: 2.9990 chunk 34 optimal weight: 4.9990 chunk 11 optimal weight: 0.6980 chunk 28 optimal weight: 0.9980 chunk 16 optimal weight: 0.5980 chunk 35 optimal weight: 0.6980 chunk 5 optimal weight: 0.9980 chunk 39 optimal weight: 0.5980 overall best weight: 0.6380 ------------------------------------------------------------------------------- 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 = 0.3533 r_free = 0.3533 target = 0.137418 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3122 r_free = 0.3122 target = 0.104884 restraints weight = 3668.843| |-----------------------------------------------------------------------------| r_work (start): 0.3105 rms_B_bonded: 1.70 r_work: 0.2985 rms_B_bonded: 2.39 restraints_weight: 0.5000 r_work: 0.2856 rms_B_bonded: 3.87 restraints_weight: 0.2500 r_work (final): 0.2856 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7973 moved from start: 0.1551 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 3166 Z= 0.202 Angle : 0.558 16.790 4313 Z= 0.260 Chirality : 0.037 0.125 541 Planarity : 0.004 0.049 533 Dihedral : 3.567 13.499 439 Min Nonbonded Distance : 2.324 Molprobity Statistics. All-atom Clashscore : 3.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.73 % Favored : 99.27 % Rotamer: Outliers : 3.35 % Allowed : 11.89 % Favored : 84.76 % 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: 2.51 (0.41), residues: 413 helix: 2.11 (0.28), residues: 339 sheet: -0.96 (1.26), residues: 20 loop : -0.06 (0.76), residues: 54 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP B 275 HIS 0.001 0.001 HIS B 313 PHE 0.008 0.001 PHE B 89 TYR 0.010 0.001 TYR B 334 ARG 0.005 0.000 ARG B 211 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 46 residues out of total 328 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 35 time to evaluate : 0.338 Fit side-chains REVERT: B 132 LEU cc_start: 0.7818 (OUTLIER) cc_final: 0.7486 (mm) REVERT: B 209 GLU cc_start: 0.7277 (OUTLIER) cc_final: 0.7039 (mt-10) REVERT: B 356 THR cc_start: 0.8452 (OUTLIER) cc_final: 0.8107 (t) outliers start: 11 outliers final: 4 residues processed: 42 average time/residue: 1.2345 time to fit residues: 53.4896 Evaluate side-chains 39 residues out of total 328 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 32 time to evaluate : 0.329 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 52 ASN Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 209 GLU Chi-restraints excluded: chain B residue 219 LYS Chi-restraints excluded: chain B residue 288 LYS Chi-restraints excluded: chain B residue 356 THR Chi-restraints excluded: chain B residue 466 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 3 optimal weight: 1.9990 chunk 5 optimal weight: 0.8980 chunk 11 optimal weight: 3.9990 chunk 6 optimal weight: 1.9990 chunk 1 optimal weight: 3.9990 chunk 15 optimal weight: 0.8980 chunk 2 optimal weight: 0.9980 chunk 31 optimal weight: 0.6980 chunk 0 optimal weight: 2.9990 chunk 30 optimal weight: 1.9990 chunk 10 optimal weight: 0.3980 overall best weight: 0.7780 ------------------------------------------------------------------------------- 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 = 0.3522 r_free = 0.3522 target = 0.136429 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3111 r_free = 0.3111 target = 0.104042 restraints weight = 3617.591| |-----------------------------------------------------------------------------| r_work (start): 0.3092 rms_B_bonded: 1.69 r_work: 0.2973 rms_B_bonded: 2.36 restraints_weight: 0.5000 r_work: 0.2846 rms_B_bonded: 3.81 restraints_weight: 0.2500 r_work (final): 0.2846 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7984 moved from start: 0.1634 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 3166 Z= 0.228 Angle : 0.565 16.413 4313 Z= 0.264 Chirality : 0.038 0.125 541 Planarity : 0.004 0.047 533 Dihedral : 3.558 13.387 439 Min Nonbonded Distance : 2.303 Molprobity Statistics. All-atom Clashscore : 3.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.97 % Favored : 99.03 % Rotamer: Outliers : 3.35 % Allowed : 12.20 % Favored : 84.45 % 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: 2.46 (0.41), residues: 413 helix: 2.07 (0.28), residues: 339 sheet: -0.95 (1.26), residues: 20 loop : -0.04 (0.76), residues: 54 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 275 HIS 0.001 0.001 HIS B 373 PHE 0.009 0.001 PHE B 237 TYR 0.012 0.001 TYR B 334 ARG 0.002 0.000 ARG B 330 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 43 residues out of total 328 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 32 time to evaluate : 0.324 Fit side-chains REVERT: B 132 LEU cc_start: 0.7840 (OUTLIER) cc_final: 0.7506 (mm) REVERT: B 209 GLU cc_start: 0.7182 (OUTLIER) cc_final: 0.6921 (mt-10) REVERT: B 356 THR cc_start: 0.8439 (OUTLIER) cc_final: 0.8097 (t) outliers start: 11 outliers final: 2 residues processed: 41 average time/residue: 1.0804 time to fit residues: 45.8691 Evaluate side-chains 36 residues out of total 328 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 31 time to evaluate : 0.325 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 209 GLU Chi-restraints excluded: chain B residue 288 LYS Chi-restraints excluded: chain B residue 356 THR Chi-restraints excluded: chain B residue 466 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 26 optimal weight: 0.9990 chunk 13 optimal weight: 0.0470 chunk 1 optimal weight: 3.9990 chunk 10 optimal weight: 0.3980 chunk 32 optimal weight: 0.9980 chunk 31 optimal weight: 0.5980 chunk 6 optimal weight: 1.9990 chunk 11 optimal weight: 0.3980 chunk 5 optimal weight: 1.9990 chunk 21 optimal weight: 0.5980 chunk 7 optimal weight: 0.6980 overall best weight: 0.4078 ------------------------------------------------------------------------------- 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 = 0.3563 r_free = 0.3563 target = 0.139958 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3156 r_free = 0.3156 target = 0.107507 restraints weight = 3646.635| |-----------------------------------------------------------------------------| r_work (start): 0.3123 rms_B_bonded: 1.67 r_work: 0.3010 rms_B_bonded: 2.32 restraints_weight: 0.5000 r_work: 0.2882 rms_B_bonded: 3.78 restraints_weight: 0.2500 r_work (final): 0.2882 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7864 moved from start: 0.1850 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 3166 Z= 0.162 Angle : 0.525 16.909 4313 Z= 0.243 Chirality : 0.036 0.120 541 Planarity : 0.004 0.046 533 Dihedral : 3.393 13.459 439 Min Nonbonded Distance : 2.384 Molprobity Statistics. All-atom Clashscore : 3.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.73 % Favored : 99.27 % Rotamer: Outliers : 3.35 % Allowed : 13.11 % Favored : 83.54 % 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: 2.75 (0.42), residues: 413 helix: 2.25 (0.28), residues: 340 sheet: -0.82 (1.32), residues: 20 loop : 0.18 (0.79), residues: 53 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 275 HIS 0.001 0.000 HIS B 373 PHE 0.007 0.001 PHE B 89 TYR 0.007 0.001 TYR B 208 ARG 0.002 0.000 ARG B 211 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 50 residues out of total 328 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 39 time to evaluate : 0.380 Fit side-chains REVERT: B 132 LEU cc_start: 0.7714 (OUTLIER) cc_final: 0.7382 (mm) REVERT: B 209 GLU cc_start: 0.7144 (OUTLIER) cc_final: 0.6910 (mt-10) REVERT: B 356 THR cc_start: 0.8330 (OUTLIER) cc_final: 0.8065 (t) outliers start: 11 outliers final: 3 residues processed: 44 average time/residue: 0.8868 time to fit residues: 40.6415 Evaluate side-chains 39 residues out of total 328 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 33 time to evaluate : 0.358 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 209 GLU Chi-restraints excluded: chain B residue 274 MET Chi-restraints excluded: chain B residue 288 LYS Chi-restraints excluded: chain B residue 356 THR Chi-restraints excluded: chain B residue 466 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 32 optimal weight: 1.9990 chunk 14 optimal weight: 2.9990 chunk 23 optimal weight: 1.9990 chunk 4 optimal weight: 0.6980 chunk 28 optimal weight: 0.5980 chunk 30 optimal weight: 1.9990 chunk 0 optimal weight: 3.9990 chunk 19 optimal weight: 0.7980 chunk 35 optimal weight: 2.9990 chunk 31 optimal weight: 3.9990 chunk 29 optimal weight: 4.9990 overall best weight: 1.2184 ------------------------------------------------------------------------------- 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 = 0.3504 r_free = 0.3504 target = 0.134611 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3077 r_free = 0.3077 target = 0.101385 restraints weight = 3594.072| |-----------------------------------------------------------------------------| r_work (start): 0.3060 rms_B_bonded: 1.78 r_work: 0.2933 rms_B_bonded: 2.51 restraints_weight: 0.5000 r_work: 0.2806 rms_B_bonded: 4.04 restraints_weight: 0.2500 r_work (final): 0.2806 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8177 moved from start: 0.1766 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.035 3166 Z= 0.317 Angle : 0.624 18.532 4313 Z= 0.290 Chirality : 0.040 0.144 541 Planarity : 0.005 0.045 533 Dihedral : 3.615 13.112 439 Min Nonbonded Distance : 2.288 Molprobity Statistics. All-atom Clashscore : 3.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.21 % Favored : 98.79 % Rotamer: Outliers : 4.57 % Allowed : 12.80 % Favored : 82.62 % 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: 2.25 (0.41), residues: 413 helix: 1.96 (0.28), residues: 338 sheet: None (None), residues: 0 loop : -0.67 (0.66), residues: 75 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 275 HIS 0.002 0.001 HIS B 316 PHE 0.010 0.002 PHE B 259 TYR 0.017 0.002 TYR B 334 ARG 0.002 0.000 ARG B 211 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 49 residues out of total 328 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 34 time to evaluate : 0.307 Fit side-chains REVERT: B 132 LEU cc_start: 0.8099 (OUTLIER) cc_final: 0.7737 (mm) REVERT: B 209 GLU cc_start: 0.7281 (OUTLIER) cc_final: 0.7005 (mt-10) REVERT: B 356 THR cc_start: 0.8607 (OUTLIER) cc_final: 0.8225 (t) outliers start: 15 outliers final: 4 residues processed: 45 average time/residue: 0.9280 time to fit residues: 43.3780 Evaluate side-chains 40 residues out of total 328 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 33 time to evaluate : 0.360 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 209 GLU Chi-restraints excluded: chain B residue 288 LYS Chi-restraints excluded: chain B residue 289 ILE Chi-restraints excluded: chain B residue 356 THR Chi-restraints excluded: chain B residue 453 ILE Chi-restraints excluded: chain B residue 466 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 37 optimal weight: 0.9990 chunk 36 optimal weight: 0.9980 chunk 20 optimal weight: 0.9980 chunk 38 optimal weight: 5.9990 chunk 13 optimal weight: 0.2980 chunk 32 optimal weight: 0.9980 chunk 29 optimal weight: 3.9990 chunk 11 optimal weight: 2.9990 chunk 40 optimal weight: 0.8980 chunk 5 optimal weight: 0.9990 chunk 28 optimal weight: 4.9990 overall best weight: 0.8380 ------------------------------------------------------------------------------- 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 = 0.3516 r_free = 0.3516 target = 0.135923 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3104 r_free = 0.3104 target = 0.103563 restraints weight = 3618.679| |-----------------------------------------------------------------------------| r_work (start): 0.3087 rms_B_bonded: 1.67 r_work: 0.2972 rms_B_bonded: 2.31 restraints_weight: 0.5000 r_work: 0.2845 rms_B_bonded: 3.73 restraints_weight: 0.2500 r_work (final): 0.2845 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7935 moved from start: 0.1795 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.029 3166 Z= 0.239 Angle : 0.598 18.721 4313 Z= 0.275 Chirality : 0.039 0.156 541 Planarity : 0.004 0.044 533 Dihedral : 3.558 13.554 439 Min Nonbonded Distance : 2.316 Molprobity Statistics. All-atom Clashscore : 4.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.73 % Favored : 99.27 % Rotamer: Outliers : 3.05 % Allowed : 14.94 % Favored : 82.01 % 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: 2.30 (0.41), residues: 413 helix: 1.95 (0.28), residues: 340 sheet: -0.93 (1.29), residues: 20 loop : -0.11 (0.77), residues: 53 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 275 HIS 0.001 0.001 HIS B 313 PHE 0.009 0.001 PHE B 237 TYR 0.013 0.001 TYR B 334 ARG 0.001 0.000 ARG B 301 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 44 residues out of total 328 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 34 time to evaluate : 0.292 Fit side-chains REVERT: B 132 LEU cc_start: 0.7779 (OUTLIER) cc_final: 0.7446 (mm) REVERT: B 209 GLU cc_start: 0.7095 (OUTLIER) cc_final: 0.6806 (mt-10) REVERT: B 356 THR cc_start: 0.8413 (OUTLIER) cc_final: 0.8073 (t) outliers start: 10 outliers final: 5 residues processed: 40 average time/residue: 1.0576 time to fit residues: 43.8144 Evaluate side-chains 42 residues out of total 328 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 34 time to evaluate : 0.335 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 209 GLU Chi-restraints excluded: chain B residue 284 LEU Chi-restraints excluded: chain B residue 288 LYS Chi-restraints excluded: chain B residue 298 LEU Chi-restraints excluded: chain B residue 356 THR Chi-restraints excluded: chain B residue 453 ILE Chi-restraints excluded: chain B residue 466 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 14 optimal weight: 0.9990 chunk 15 optimal weight: 2.9990 chunk 36 optimal weight: 7.9990 chunk 1 optimal weight: 0.8980 chunk 20 optimal weight: 0.6980 chunk 21 optimal weight: 0.5980 chunk 32 optimal weight: 1.9990 chunk 28 optimal weight: 0.4980 chunk 10 optimal weight: 1.9990 chunk 7 optimal weight: 0.8980 chunk 22 optimal weight: 2.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- 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 = 0.3527 r_free = 0.3527 target = 0.136798 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3115 r_free = 0.3115 target = 0.104365 restraints weight = 3643.981| |-----------------------------------------------------------------------------| r_work (start): 0.3064 rms_B_bonded: 1.67 r_work: 0.2948 rms_B_bonded: 2.32 restraints_weight: 0.5000 r_work: 0.2822 rms_B_bonded: 3.74 restraints_weight: 0.2500 r_work (final): 0.2822 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7890 moved from start: 0.1844 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 3166 Z= 0.217 Angle : 0.591 18.981 4313 Z= 0.271 Chirality : 0.038 0.159 541 Planarity : 0.004 0.043 533 Dihedral : 3.519 13.437 439 Min Nonbonded Distance : 2.322 Molprobity Statistics. All-atom Clashscore : 4.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.21 % Favored : 98.79 % Rotamer: Outliers : 2.74 % Allowed : 15.24 % Favored : 82.01 % 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: 2.38 (0.42), residues: 413 helix: 2.03 (0.28), residues: 339 sheet: -0.88 (1.30), residues: 20 loop : -0.28 (0.78), residues: 54 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 338 HIS 0.001 0.001 HIS B 373 PHE 0.008 0.001 PHE B 237 TYR 0.011 0.001 TYR B 334 ARG 0.001 0.000 ARG B 301 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 44 residues out of total 328 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 35 time to evaluate : 0.338 Fit side-chains REVERT: B 132 LEU cc_start: 0.7726 (OUTLIER) cc_final: 0.7395 (mm) REVERT: B 209 GLU cc_start: 0.7043 (OUTLIER) cc_final: 0.6749 (mt-10) REVERT: B 356 THR cc_start: 0.8370 (OUTLIER) cc_final: 0.8088 (t) outliers start: 9 outliers final: 4 residues processed: 40 average time/residue: 1.0316 time to fit residues: 42.7731 Evaluate side-chains 41 residues out of total 328 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 34 time to evaluate : 0.346 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 209 GLU Chi-restraints excluded: chain B residue 284 LEU Chi-restraints excluded: chain B residue 298 LEU Chi-restraints excluded: chain B residue 356 THR Chi-restraints excluded: chain B residue 453 ILE Chi-restraints excluded: chain B residue 466 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 22 optimal weight: 0.5980 chunk 19 optimal weight: 0.9980 chunk 21 optimal weight: 0.5980 chunk 0 optimal weight: 3.9990 chunk 16 optimal weight: 0.6980 chunk 27 optimal weight: 0.4980 chunk 38 optimal weight: 0.0270 chunk 18 optimal weight: 0.9990 chunk 1 optimal weight: 2.9990 chunk 9 optimal weight: 3.9990 chunk 15 optimal weight: 0.8980 overall best weight: 0.4838 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 263 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3550 r_free = 0.3550 target = 0.138892 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3138 r_free = 0.3138 target = 0.106175 restraints weight = 3538.148| |-----------------------------------------------------------------------------| r_work (start): 0.3077 rms_B_bonded: 1.67 r_work: 0.2964 rms_B_bonded: 2.32 restraints_weight: 0.5000 r_work: 0.2837 rms_B_bonded: 3.75 restraints_weight: 0.2500 r_work (final): 0.2837 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7846 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 : 0.003 0.027 3166 Z= 0.174 Angle : 0.569 18.662 4313 Z= 0.260 Chirality : 0.038 0.159 541 Planarity : 0.004 0.043 533 Dihedral : 3.438 13.132 439 Min Nonbonded Distance : 2.353 Molprobity Statistics. All-atom Clashscore : 4.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.73 % Favored : 99.27 % Rotamer: Outliers : 2.44 % Allowed : 16.46 % Favored : 81.10 % 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: 2.54 (0.42), residues: 413 helix: 2.13 (0.28), residues: 340 sheet: -0.80 (1.32), residues: 20 loop : -0.15 (0.80), residues: 53 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 275 HIS 0.001 0.000 HIS B 373 PHE 0.007 0.001 PHE B 89 TYR 0.008 0.001 TYR B 334 ARG 0.002 0.000 ARG B 211 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 45 residues out of total 328 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 37 time to evaluate : 0.330 Fit side-chains REVERT: B 132 LEU cc_start: 0.7705 (OUTLIER) cc_final: 0.7368 (mm) REVERT: B 209 GLU cc_start: 0.7040 (OUTLIER) cc_final: 0.6746 (mt-10) REVERT: B 356 THR cc_start: 0.8370 (OUTLIER) cc_final: 0.8141 (t) outliers start: 8 outliers final: 3 residues processed: 41 average time/residue: 0.9499 time to fit residues: 40.5153 Evaluate side-chains 42 residues out of total 328 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 36 time to evaluate : 0.349 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 132 LEU Chi-restraints excluded: chain B residue 209 GLU Chi-restraints excluded: chain B residue 298 LEU Chi-restraints excluded: chain B residue 356 THR Chi-restraints excluded: chain B residue 453 ILE Chi-restraints excluded: chain B residue 466 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 12 optimal weight: 0.5980 chunk 5 optimal weight: 0.9990 chunk 34 optimal weight: 2.9990 chunk 8 optimal weight: 0.5980 chunk 17 optimal weight: 0.9990 chunk 28 optimal weight: 1.9990 chunk 23 optimal weight: 2.9990 chunk 21 optimal weight: 0.6980 chunk 4 optimal weight: 0.0980 chunk 31 optimal weight: 0.5980 chunk 30 optimal weight: 1.9990 overall best weight: 0.5180 ------------------------------------------------------------------------------- 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 = 0.3548 r_free = 0.3548 target = 0.138947 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3136 r_free = 0.3136 target = 0.106087 restraints weight = 3608.867| |-----------------------------------------------------------------------------| r_work (start): 0.3088 rms_B_bonded: 1.69 r_work: 0.2974 rms_B_bonded: 2.36 restraints_weight: 0.5000 r_work: 0.2848 rms_B_bonded: 3.80 restraints_weight: 0.2500 r_work (final): 0.2848 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7821 moved from start: 0.2012 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 3166 Z= 0.183 Angle : 0.581 18.618 4313 Z= 0.266 Chirality : 0.038 0.149 541 Planarity : 0.004 0.043 533 Dihedral : 3.412 12.787 439 Min Nonbonded Distance : 2.343 Molprobity Statistics. All-atom Clashscore : 4.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.97 % Favored : 99.03 % Rotamer: Outliers : 1.83 % Allowed : 16.77 % Favored : 81.40 % 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: 2.55 (0.42), residues: 413 helix: 2.13 (0.28), residues: 340 sheet: -0.83 (1.32), residues: 20 loop : -0.14 (0.80), residues: 53 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 338 HIS 0.001 0.000 HIS B 373 PHE 0.007 0.001 PHE B 89 TYR 0.009 0.001 TYR B 334 ARG 0.001 0.000 ARG B 211 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2291.95 seconds wall clock time: 41 minutes 19.18 seconds (2479.18 seconds total)