Starting phenix.real_space_refine on Sun Mar 10 19:57:31 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8orf_17122/03_2024/8orf_17122.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8orf_17122/03_2024/8orf_17122.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8orf_17122/03_2024/8orf_17122.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8orf_17122/03_2024/8orf_17122.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8orf_17122/03_2024/8orf_17122.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8orf_17122/03_2024/8orf_17122.pdb" } resolution = 2.5 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.004 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians S 6 5.16 5 C 1413 2.51 5 N 420 2.21 5 O 432 1.98 5 H 2382 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 4653 Number of models: 1 Model: "" Number of chains: 3 Chain: "B" Number of atoms: 1551 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 1551 Classifications: {'peptide': 101} Link IDs: {'PTRANS': 4, 'TRANS': 96} Chain: "A" Number of atoms: 1551 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 1551 Classifications: {'peptide': 101} Link IDs: {'PTRANS': 4, 'TRANS': 96} Chain: "C" Number of atoms: 1551 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 1551 Classifications: {'peptide': 101} Link IDs: {'PTRANS': 4, 'TRANS': 96} Time building chain proxies: 2.61, per 1000 atoms: 0.56 Number of scatterers: 4653 At special positions: 0 Unit cell: (83.93, 92.65, 35.97, 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 6 16.00 O 432 8.00 N 420 7.00 C 1413 6.00 H 2382 1.00 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 - 3.50 Amino acid : False - 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: 3.81 Conformation dependent library (CDL) restraints added in 492.3 milliseconds 594 Ramachandran restraints generated. 297 Oldfield, 0 Emsley, 297 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 528 Finding SS restraints... Secondary structure from input PDB file: 0 helices and 12 sheets defined 0.0% alpha, 45.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.47 Creating SS restraints... Processing sheet with id=AA1, first strand: chain 'A' and resid 278 through 283 removed outlier: 6.421A pdb=" N ILE B 278 " --> pdb=" O ASN C 279 " (cutoff:3.500A) removed outlier: 8.121A pdb=" N LYS C 281 " --> pdb=" O ILE B 278 " (cutoff:3.500A) removed outlier: 6.740A pdb=" N LYS B 280 " --> pdb=" O LYS C 281 " (cutoff:3.500A) removed outlier: 7.836A pdb=" N ASP C 283 " --> pdb=" O LYS B 280 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N LEU B 282 " --> pdb=" O ASP C 283 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 286 through 289 Processing sheet with id=AA3, first strand: chain 'A' and resid 296 through 299 removed outlier: 6.432A pdb=" N ILE B 297 " --> pdb=" O LYS C 298 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 303 through 310 removed outlier: 6.822A pdb=" N GLY B 304 " --> pdb=" O GLY A 303 " (cutoff:3.500A) removed outlier: 5.955A pdb=" N GLY B 303 " --> pdb=" O GLY C 304 " (cutoff:3.500A) removed outlier: 8.419A pdb=" N VAL C 306 " --> pdb=" O GLY B 303 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N SER B 305 " --> pdb=" O VAL C 306 " (cutoff:3.500A) removed outlier: 7.890A pdb=" N ILE C 308 " --> pdb=" O SER B 305 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N GLN B 307 " --> pdb=" O ILE C 308 " (cutoff:3.500A) removed outlier: 7.706A pdb=" N TYR C 310 " --> pdb=" O GLN B 307 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N VAL B 309 " --> pdb=" O TYR C 310 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 313 through 318 removed outlier: 6.397A pdb=" N VAL B 313 " --> pdb=" O ASP C 314 " (cutoff:3.500A) removed outlier: 7.783A pdb=" N SER C 316 " --> pdb=" O VAL B 313 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N LEU B 315 " --> pdb=" O SER C 316 " (cutoff:3.500A) removed outlier: 7.810A pdb=" N VAL C 318 " --> pdb=" O LEU B 315 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N LYS B 317 " --> pdb=" O VAL C 318 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 321 through 322 removed outlier: 6.733A pdb=" N LYS B 321 " --> pdb=" O CYS C 322 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 327 through 330 removed outlier: 6.456A pdb=" N ASN B 327 " --> pdb=" O ILE C 328 " (cutoff:3.500A) removed outlier: 7.845A pdb=" N HIS C 330 " --> pdb=" O ASN B 327 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N HIS B 329 " --> pdb=" O HIS C 330 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 336 through 341 removed outlier: 6.360A pdb=" N VAL B 337 " --> pdb=" O GLU A 338 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N LYS A 340 " --> pdb=" O VAL B 337 " (cutoff:3.500A) removed outlier: 6.389A pdb=" N VAL B 339 " --> pdb=" O LYS A 340 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 344 through 346 removed outlier: 6.539A pdb=" N ASP B 345 " --> pdb=" O PHE C 346 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 350 through 354 removed outlier: 6.272A pdb=" N VAL B 350 " --> pdb=" O GLN A 351 " (cutoff:3.500A) removed outlier: 8.002A pdb=" N LYS A 353 " --> pdb=" O VAL B 350 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N SER B 352 " --> pdb=" O LYS A 353 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 360 through 361 removed outlier: 6.632A pdb=" N ILE B 360 " --> pdb=" O THR A 361 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 369 through 376 removed outlier: 6.908A pdb=" N LYS B 370 " --> pdb=" O LYS A 369 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N LYS A 375 " --> pdb=" O HIS B 374 " (cutoff:3.500A) removed outlier: 7.008A pdb=" N LEU B 376 " --> pdb=" O LYS A 375 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N ILE C 371 " --> pdb=" O LYS B 370 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N GLU B 372 " --> pdb=" O ILE C 371 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N THR C 373 " --> pdb=" O GLU B 372 " (cutoff:3.500A) removed outlier: 7.004A pdb=" N HIS B 374 " --> pdb=" O THR C 373 " (cutoff:3.500A) 48 hydrogen bonds defined for protein. 144 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: 1.63 Time building geometry restraints manager: 3.85 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.83 - 1.03: 2376 1.03 - 1.22: 6 1.22 - 1.41: 867 1.41 - 1.61: 1428 1.61 - 1.80: 6 Bond restraints: 4683 Sorted by residual: bond pdb=" CG LYS B 311 " pdb=" HG3 LYS B 311 " ideal model delta sigma weight residual 0.970 0.938 0.032 2.00e-02 2.50e+03 2.62e+00 bond pdb=" CG LYS C 311 " pdb=" HG3 LYS C 311 " ideal model delta sigma weight residual 0.970 0.938 0.032 2.00e-02 2.50e+03 2.62e+00 bond pdb=" CG LYS A 311 " pdb=" HG3 LYS A 311 " ideal model delta sigma weight residual 0.970 0.938 0.032 2.00e-02 2.50e+03 2.60e+00 bond pdb=" CE LYS A 311 " pdb=" NZ LYS A 311 " ideal model delta sigma weight residual 1.489 1.441 0.048 3.00e-02 1.11e+03 2.58e+00 bond pdb=" CE LYS C 311 " pdb=" NZ LYS C 311 " ideal model delta sigma weight residual 1.489 1.441 0.048 3.00e-02 1.11e+03 2.54e+00 ... (remaining 4678 not shown) Histogram of bond angle deviations from ideal: 102.40 - 108.30: 1660 108.30 - 114.19: 4687 114.19 - 120.09: 801 120.09 - 125.98: 1339 125.98 - 131.88: 72 Bond angle restraints: 8559 Sorted by residual: angle pdb=" CA LYS B 281 " pdb=" CB LYS B 281 " pdb=" CG LYS B 281 " ideal model delta sigma weight residual 114.10 120.85 -6.75 2.00e+00 2.50e-01 1.14e+01 angle pdb=" CA LYS C 281 " pdb=" CB LYS C 281 " pdb=" CG LYS C 281 " ideal model delta sigma weight residual 114.10 120.84 -6.74 2.00e+00 2.50e-01 1.14e+01 angle pdb=" CA LYS A 281 " pdb=" CB LYS A 281 " pdb=" CG LYS A 281 " ideal model delta sigma weight residual 114.10 120.77 -6.67 2.00e+00 2.50e-01 1.11e+01 angle pdb=" CB LYS B 280 " pdb=" CG LYS B 280 " pdb=" CD LYS B 280 " ideal model delta sigma weight residual 111.30 118.92 -7.62 2.30e+00 1.89e-01 1.10e+01 angle pdb=" N LYS A 281 " pdb=" CA LYS A 281 " pdb=" C LYS A 281 " ideal model delta sigma weight residual 109.23 114.36 -5.13 1.55e+00 4.16e-01 1.10e+01 ... (remaining 8554 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 13.40: 1836 13.40 - 26.80: 159 26.80 - 40.20: 45 40.20 - 53.59: 46 53.59 - 66.99: 65 Dihedral angle restraints: 2151 sinusoidal: 1248 harmonic: 903 Sorted by residual: dihedral pdb=" CA SER A 356 " pdb=" C SER A 356 " pdb=" N LEU A 357 " pdb=" CA LEU A 357 " ideal model delta harmonic sigma weight residual 180.00 155.79 24.21 0 5.00e+00 4.00e-02 2.34e+01 dihedral pdb=" CA SER B 356 " pdb=" C SER B 356 " pdb=" N LEU B 357 " pdb=" CA LEU B 357 " ideal model delta harmonic sigma weight residual 180.00 155.83 24.17 0 5.00e+00 4.00e-02 2.34e+01 dihedral pdb=" CA SER C 356 " pdb=" C SER C 356 " pdb=" N LEU C 357 " pdb=" CA LEU C 357 " ideal model delta harmonic sigma weight residual 180.00 155.86 24.14 0 5.00e+00 4.00e-02 2.33e+01 ... (remaining 2148 not shown) Histogram of chiral volume deviations from ideal: 0.001 - 0.049: 178 0.049 - 0.098: 128 0.098 - 0.147: 30 0.147 - 0.195: 11 0.195 - 0.244: 4 Chirality restraints: 351 Sorted by residual: chirality pdb=" CA LYS A 281 " pdb=" N LYS A 281 " pdb=" C LYS A 281 " pdb=" CB LYS A 281 " both_signs ideal model delta sigma weight residual False 2.51 2.27 0.24 2.00e-01 2.50e+01 1.49e+00 chirality pdb=" CA LYS B 281 " pdb=" N LYS B 281 " pdb=" C LYS B 281 " pdb=" CB LYS B 281 " both_signs ideal model delta sigma weight residual False 2.51 2.27 0.24 2.00e-01 2.50e+01 1.43e+00 chirality pdb=" CA LYS C 281 " pdb=" N LYS C 281 " pdb=" C LYS C 281 " pdb=" CB LYS C 281 " both_signs ideal model delta sigma weight residual False 2.51 2.27 0.24 2.00e-01 2.50e+01 1.43e+00 ... (remaining 348 not shown) Planarity restraints: 681 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN C 359 " -0.035 2.00e-02 2.50e+03 5.29e-02 4.20e+01 pdb=" CG ASN C 359 " 0.008 2.00e-02 2.50e+03 pdb=" OD1 ASN C 359 " 0.012 2.00e-02 2.50e+03 pdb=" ND2 ASN C 359 " 0.092 2.00e-02 2.50e+03 pdb="HD21 ASN C 359 " 0.006 2.00e-02 2.50e+03 pdb="HD22 ASN C 359 " -0.082 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN B 359 " -0.035 2.00e-02 2.50e+03 5.26e-02 4.15e+01 pdb=" CG ASN B 359 " 0.008 2.00e-02 2.50e+03 pdb=" OD1 ASN B 359 " 0.011 2.00e-02 2.50e+03 pdb=" ND2 ASN B 359 " 0.092 2.00e-02 2.50e+03 pdb="HD21 ASN B 359 " 0.005 2.00e-02 2.50e+03 pdb="HD22 ASN B 359 " -0.082 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN A 359 " -0.035 2.00e-02 2.50e+03 5.25e-02 4.14e+01 pdb=" CG ASN A 359 " 0.008 2.00e-02 2.50e+03 pdb=" OD1 ASN A 359 " 0.011 2.00e-02 2.50e+03 pdb=" ND2 ASN A 359 " 0.092 2.00e-02 2.50e+03 pdb="HD21 ASN A 359 " 0.005 2.00e-02 2.50e+03 pdb="HD22 ASN A 359 " -0.082 2.00e-02 2.50e+03 ... (remaining 678 not shown) Histogram of nonbonded interaction distances: 1.82 - 2.38: 1978 2.38 - 2.93: 10703 2.93 - 3.49: 10615 3.49 - 4.04: 16031 4.04 - 4.60: 22249 Nonbonded interactions: 61576 Sorted by model distance: nonbonded pdb=" OD2 ASP A 295 " pdb=" HZ3 LYS A 311 " model vdw 1.823 1.850 nonbonded pdb=" OD2 ASP C 295 " pdb=" HZ3 LYS C 311 " model vdw 1.823 1.850 nonbonded pdb=" OD2 ASP B 295 " pdb=" HZ3 LYS B 311 " model vdw 1.823 1.850 nonbonded pdb=" OD1 ASP B 348 " pdb=" H ARG B 349 " model vdw 1.882 1.850 nonbonded pdb=" OD1 ASP C 348 " pdb=" H ARG C 349 " model vdw 1.882 1.850 ... (remaining 61571 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' } 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: 1.200 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: 0.070 Extract box with map and model: 3.590 Check model and map are aligned: 0.070 Set scattering table: 0.050 Process input model: 20.050 Find NCS groups from input model: 0.200 Set up NCS constraints: 0.020 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:11.040 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 36.290 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7324 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 : 0.010 0.070 2301 Z= 0.663 Angle : 1.272 8.005 3078 Z= 0.672 Chirality : 0.072 0.244 351 Planarity : 0.005 0.032 393 Dihedral : 11.764 65.195 891 Min Nonbonded Distance : 2.508 Molprobity Statistics. All-atom Clashscore : 0.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.05 % Favored : 94.95 % Rotamer: Outliers : 0.00 % Allowed : 3.41 % Favored : 96.59 % 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: -2.82 (0.38), residues: 297 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.14 (0.29), residues: 297 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.018 0.006 HIS B 299 PHE 0.011 0.005 PHE B 346 TYR 0.015 0.009 TYR A 310 ARG 0.005 0.002 ARG B 349 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 594 Ramachandran restraints generated. 297 Oldfield, 0 Emsley, 297 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 594 Ramachandran restraints generated. 297 Oldfield, 0 Emsley, 297 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 117 residues out of total 264 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 117 time to evaluate : 0.407 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 280 LYS cc_start: 0.7089 (tptt) cc_final: 0.6757 (mtpt) REVERT: B 321 LYS cc_start: 0.7757 (mttt) cc_final: 0.7534 (tttm) REVERT: B 331 LYS cc_start: 0.8230 (mttt) cc_final: 0.7944 (mttt) REVERT: B 341 SER cc_start: 0.8365 (m) cc_final: 0.8105 (t) REVERT: A 294 LYS cc_start: 0.8630 (mttt) cc_final: 0.8257 (mttt) REVERT: A 353 LYS cc_start: 0.8472 (ttpt) cc_final: 0.8178 (ttmm) REVERT: A 358 ASP cc_start: 0.7447 (t0) cc_final: 0.7180 (t0) REVERT: A 372 GLU cc_start: 0.8094 (mt-10) cc_final: 0.7880 (mt-10) REVERT: C 294 LYS cc_start: 0.8806 (mttt) cc_final: 0.8306 (mtpt) REVERT: C 316 SER cc_start: 0.8344 (m) cc_final: 0.8006 (p) REVERT: C 331 LYS cc_start: 0.8428 (mttt) cc_final: 0.8151 (mttp) REVERT: C 345 ASP cc_start: 0.7381 (m-30) cc_final: 0.7153 (m-30) outliers start: 0 outliers final: 0 residues processed: 117 average time/residue: 2.2798 time to fit residues: 272.0824 Evaluate side-chains 72 residues out of total 264 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 72 time to evaluate : 0.353 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 25 optimal weight: 0.9990 chunk 22 optimal weight: 0.0370 chunk 12 optimal weight: 2.9990 chunk 7 optimal weight: 3.9990 chunk 15 optimal weight: 4.9990 chunk 23 optimal weight: 1.9990 chunk 9 optimal weight: 5.9990 chunk 14 optimal weight: 2.9990 chunk 17 optimal weight: 3.9990 chunk 27 optimal weight: 1.9990 chunk 8 optimal weight: 1.9990 overall best weight: 1.4066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 279 ASN B 286 ASN B 336 GLN C 362 HIS C 368 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7396 moved from start: 0.4458 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 2301 Z= 0.198 Angle : 0.603 5.036 3078 Z= 0.304 Chirality : 0.050 0.132 351 Planarity : 0.003 0.024 393 Dihedral : 6.805 17.848 306 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 3.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.04 % Favored : 95.96 % Rotamer: Outliers : 2.27 % Allowed : 16.67 % Favored : 81.06 % 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: -3.10 (0.36), residues: 297 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.36 (0.28), residues: 297 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 HIS B 374 PHE 0.002 0.001 PHE A 346 TYR 0.005 0.001 TYR A 310 ARG 0.002 0.000 ARG B 349 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 594 Ramachandran restraints generated. 297 Oldfield, 0 Emsley, 297 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 594 Ramachandran restraints generated. 297 Oldfield, 0 Emsley, 297 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 80 residues out of total 264 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 74 time to evaluate : 0.463 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 280 LYS cc_start: 0.7141 (tptt) cc_final: 0.6928 (mtpt) REVERT: B 341 SER cc_start: 0.8374 (m) cc_final: 0.8085 (t) REVERT: B 358 ASP cc_start: 0.6995 (t0) cc_final: 0.6726 (t0) REVERT: B 369 LYS cc_start: 0.6267 (mttt) cc_final: 0.5762 (ttmt) REVERT: A 316 SER cc_start: 0.8850 (m) cc_final: 0.8605 (p) REVERT: A 349 ARG cc_start: 0.8019 (mtp85) cc_final: 0.7721 (mtp180) REVERT: A 353 LYS cc_start: 0.8422 (ttpt) cc_final: 0.8077 (ttmm) REVERT: A 369 LYS cc_start: 0.7716 (mttt) cc_final: 0.7048 (ttmt) REVERT: C 281 LYS cc_start: 0.7764 (ptpt) cc_final: 0.7490 (ptmt) REVERT: C 369 LYS cc_start: 0.6605 (mttt) cc_final: 0.6036 (tttt) outliers start: 6 outliers final: 2 residues processed: 77 average time/residue: 2.0307 time to fit residues: 160.1263 Evaluate side-chains 69 residues out of total 264 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 67 time to evaluate : 0.419 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 352 SER Chi-restraints excluded: chain C residue 341 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 22 optimal weight: 4.9990 chunk 18 optimal weight: 5.9990 chunk 7 optimal weight: 5.9990 chunk 27 optimal weight: 2.9990 chunk 29 optimal weight: 4.9990 chunk 24 optimal weight: 0.9980 chunk 9 optimal weight: 0.9990 chunk 21 optimal weight: 1.9990 chunk 26 optimal weight: 0.6980 chunk 20 optimal weight: 0.1980 chunk 14 optimal weight: 5.9990 overall best weight: 0.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 351 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7382 moved from start: 0.5195 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 2301 Z= 0.157 Angle : 0.526 4.827 3078 Z= 0.269 Chirality : 0.050 0.134 351 Planarity : 0.003 0.025 393 Dihedral : 6.003 16.233 306 Min Nonbonded Distance : 2.055 Molprobity Statistics. All-atom Clashscore : 3.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.38 % Favored : 95.62 % Rotamer: Outliers : 1.89 % Allowed : 19.32 % Favored : 78.79 % 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: -3.23 (0.36), residues: 297 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.45 (0.28), residues: 297 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS A 299 PHE 0.001 0.000 PHE C 346 TYR 0.004 0.001 TYR A 310 ARG 0.002 0.000 ARG B 349 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 594 Ramachandran restraints generated. 297 Oldfield, 0 Emsley, 297 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 594 Ramachandran restraints generated. 297 Oldfield, 0 Emsley, 297 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 74 residues out of total 264 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 69 time to evaluate : 0.402 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 280 LYS cc_start: 0.7350 (tptt) cc_final: 0.6974 (mtpt) REVERT: B 341 SER cc_start: 0.8497 (m) cc_final: 0.8186 (t) REVERT: B 358 ASP cc_start: 0.7104 (t0) cc_final: 0.6694 (t0) REVERT: B 369 LYS cc_start: 0.6115 (mttt) cc_final: 0.5550 (ttmt) REVERT: A 282 LEU cc_start: 0.7957 (mp) cc_final: 0.7596 (tt) REVERT: A 349 ARG cc_start: 0.8018 (mtp85) cc_final: 0.7756 (mtp180) REVERT: A 356 SER cc_start: 0.9149 (t) cc_final: 0.8760 (p) REVERT: A 369 LYS cc_start: 0.7724 (mttt) cc_final: 0.7033 (ttmt) REVERT: C 317 LYS cc_start: 0.8761 (OUTLIER) cc_final: 0.8556 (tttp) REVERT: C 369 LYS cc_start: 0.6576 (mttt) cc_final: 0.5985 (tttt) outliers start: 5 outliers final: 2 residues processed: 72 average time/residue: 1.8211 time to fit residues: 134.7068 Evaluate side-chains 68 residues out of total 264 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 65 time to evaluate : 0.366 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 317 LYS Chi-restraints excluded: chain C residue 341 SER Chi-restraints excluded: chain C residue 377 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 3 optimal weight: 4.9990 chunk 13 optimal weight: 0.9980 chunk 18 optimal weight: 2.9990 chunk 27 optimal weight: 6.9990 chunk 28 optimal weight: 5.9990 chunk 14 optimal weight: 1.9990 chunk 25 optimal weight: 1.9990 chunk 7 optimal weight: 0.7980 chunk 24 optimal weight: 2.9990 chunk 16 optimal weight: 1.9990 chunk 0 optimal weight: 8.9990 overall best weight: 1.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 336 GLN C 351 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7417 moved from start: 0.5546 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 2301 Z= 0.193 Angle : 0.528 4.749 3078 Z= 0.270 Chirality : 0.050 0.132 351 Planarity : 0.003 0.029 393 Dihedral : 5.890 16.201 306 Min Nonbonded Distance : 2.105 Molprobity Statistics. All-atom Clashscore : 3.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.37 % Favored : 96.63 % Rotamer: Outliers : 1.52 % Allowed : 21.21 % Favored : 77.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.19 (0.37), residues: 297 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.43 (0.28), residues: 297 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS C 362 PHE 0.004 0.001 PHE C 346 TYR 0.006 0.001 TYR A 310 ARG 0.002 0.000 ARG B 349 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 594 Ramachandran restraints generated. 297 Oldfield, 0 Emsley, 297 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 594 Ramachandran restraints generated. 297 Oldfield, 0 Emsley, 297 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 69 residues out of total 264 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 65 time to evaluate : 0.410 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 280 LYS cc_start: 0.7218 (tptt) cc_final: 0.6923 (mtpt) REVERT: B 336 GLN cc_start: 0.8113 (mt0) cc_final: 0.7672 (mt0) REVERT: B 341 SER cc_start: 0.8457 (m) cc_final: 0.8117 (t) REVERT: B 358 ASP cc_start: 0.6986 (t0) cc_final: 0.6553 (t0) REVERT: B 369 LYS cc_start: 0.6091 (mttt) cc_final: 0.5504 (ttmt) REVERT: A 282 LEU cc_start: 0.7893 (mp) cc_final: 0.7582 (tt) REVERT: A 349 ARG cc_start: 0.8069 (mtp85) cc_final: 0.7824 (mtp180) REVERT: A 353 LYS cc_start: 0.8405 (ttpt) cc_final: 0.8123 (ttmm) REVERT: A 369 LYS cc_start: 0.7801 (mttt) cc_final: 0.7114 (ttmt) REVERT: C 317 LYS cc_start: 0.8771 (OUTLIER) cc_final: 0.8541 (tttp) REVERT: C 369 LYS cc_start: 0.6467 (mttt) cc_final: 0.5866 (tttt) outliers start: 4 outliers final: 1 residues processed: 68 average time/residue: 2.0222 time to fit residues: 140.9214 Evaluate side-chains 64 residues out of total 264 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 62 time to evaluate : 0.387 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 317 LYS Chi-restraints excluded: chain C residue 377 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 21 optimal weight: 2.9990 chunk 11 optimal weight: 4.9990 chunk 24 optimal weight: 5.9990 chunk 20 optimal weight: 0.6980 chunk 0 optimal weight: 5.9990 chunk 14 optimal weight: 0.9980 chunk 26 optimal weight: 2.9990 chunk 7 optimal weight: 5.9990 chunk 9 optimal weight: 8.9990 chunk 5 optimal weight: 0.8980 chunk 17 optimal weight: 2.9990 overall best weight: 1.7184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 351 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7421 moved from start: 0.5726 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 2301 Z= 0.200 Angle : 0.522 5.118 3078 Z= 0.267 Chirality : 0.049 0.129 351 Planarity : 0.004 0.030 393 Dihedral : 5.785 15.969 306 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 2.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.71 % Favored : 95.29 % Rotamer: Outliers : 2.65 % Allowed : 20.83 % Favored : 76.52 % 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: -3.22 (0.37), residues: 297 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.45 (0.28), residues: 297 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS B 374 PHE 0.002 0.001 PHE C 346 TYR 0.005 0.001 TYR A 310 ARG 0.001 0.000 ARG B 349 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 594 Ramachandran restraints generated. 297 Oldfield, 0 Emsley, 297 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 594 Ramachandran restraints generated. 297 Oldfield, 0 Emsley, 297 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 72 residues out of total 264 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 65 time to evaluate : 0.408 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 280 LYS cc_start: 0.7137 (tptt) cc_final: 0.6921 (ttmt) REVERT: B 341 SER cc_start: 0.8474 (m) cc_final: 0.8173 (t) REVERT: B 358 ASP cc_start: 0.6831 (t0) cc_final: 0.6485 (t0) REVERT: B 369 LYS cc_start: 0.6060 (mttt) cc_final: 0.5507 (ttmt) REVERT: A 282 LEU cc_start: 0.7973 (mp) cc_final: 0.7585 (tt) REVERT: A 295 ASP cc_start: 0.8445 (m-30) cc_final: 0.8104 (m-30) REVERT: A 349 ARG cc_start: 0.8133 (mtp85) cc_final: 0.7886 (mtp180) REVERT: A 353 LYS cc_start: 0.8411 (ttpt) cc_final: 0.8129 (ttmm) REVERT: A 358 ASP cc_start: 0.6851 (t70) cc_final: 0.6419 (t0) REVERT: A 369 LYS cc_start: 0.7764 (mttt) cc_final: 0.7131 (ttmt) REVERT: C 281 LYS cc_start: 0.8329 (OUTLIER) cc_final: 0.7987 (tttp) REVERT: C 317 LYS cc_start: 0.8765 (OUTLIER) cc_final: 0.8534 (tttp) REVERT: C 353 LYS cc_start: 0.8724 (ttmt) cc_final: 0.8505 (ttmm) REVERT: C 369 LYS cc_start: 0.6474 (mttt) cc_final: 0.5871 (tttt) outliers start: 7 outliers final: 3 residues processed: 71 average time/residue: 2.0640 time to fit residues: 150.1209 Evaluate side-chains 69 residues out of total 264 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 64 time to evaluate : 0.426 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 281 LYS Chi-restraints excluded: chain C residue 316 SER Chi-restraints excluded: chain C residue 317 LYS Chi-restraints excluded: chain C residue 341 SER Chi-restraints excluded: chain C residue 377 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 7 optimal weight: 5.9990 chunk 29 optimal weight: 4.9990 chunk 24 optimal weight: 2.9990 chunk 13 optimal weight: 2.9990 chunk 2 optimal weight: 3.9990 chunk 9 optimal weight: 3.9990 chunk 15 optimal weight: 5.9990 chunk 27 optimal weight: 0.7980 chunk 3 optimal weight: 0.9990 chunk 16 optimal weight: 3.9990 chunk 21 optimal weight: 2.9990 overall best weight: 2.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 336 GLN A 362 HIS C 351 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7437 moved from start: 0.5832 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 2301 Z= 0.239 Angle : 0.531 4.904 3078 Z= 0.273 Chirality : 0.049 0.130 351 Planarity : 0.004 0.030 393 Dihedral : 5.879 15.947 306 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 3.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.03 % Favored : 96.97 % Rotamer: Outliers : 2.27 % Allowed : 21.59 % Favored : 76.14 % 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: -3.24 (0.37), residues: 297 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.46 (0.28), residues: 297 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS C 362 PHE 0.004 0.001 PHE C 346 TYR 0.006 0.001 TYR A 310 ARG 0.001 0.000 ARG B 349 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 594 Ramachandran restraints generated. 297 Oldfield, 0 Emsley, 297 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 594 Ramachandran restraints generated. 297 Oldfield, 0 Emsley, 297 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 67 residues out of total 264 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 61 time to evaluate : 0.390 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 280 LYS cc_start: 0.7168 (tptt) cc_final: 0.6938 (ttmt) REVERT: B 341 SER cc_start: 0.8475 (m) cc_final: 0.8168 (t) REVERT: B 358 ASP cc_start: 0.6806 (t0) cc_final: 0.6432 (t0) REVERT: B 369 LYS cc_start: 0.6035 (mttt) cc_final: 0.5514 (ttmt) REVERT: A 282 LEU cc_start: 0.7967 (mp) cc_final: 0.7563 (tt) REVERT: A 349 ARG cc_start: 0.8240 (mtp85) cc_final: 0.7973 (mtp180) REVERT: A 353 LYS cc_start: 0.8414 (ttpt) cc_final: 0.8131 (ttmm) REVERT: A 358 ASP cc_start: 0.6899 (t0) cc_final: 0.6664 (t0) REVERT: A 369 LYS cc_start: 0.7800 (mttt) cc_final: 0.7141 (ttmt) REVERT: C 281 LYS cc_start: 0.8415 (OUTLIER) cc_final: 0.8127 (tttp) REVERT: C 317 LYS cc_start: 0.8767 (OUTLIER) cc_final: 0.8542 (tttp) REVERT: C 353 LYS cc_start: 0.8736 (ttmt) cc_final: 0.8530 (ttmm) REVERT: C 369 LYS cc_start: 0.6544 (mttt) cc_final: 0.5937 (tttt) outliers start: 6 outliers final: 3 residues processed: 66 average time/residue: 2.1922 time to fit residues: 148.1759 Evaluate side-chains 65 residues out of total 264 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 60 time to evaluate : 0.409 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 317 LYS Chi-restraints excluded: chain B residue 360 ILE Chi-restraints excluded: chain C residue 281 LYS Chi-restraints excluded: chain C residue 317 LYS Chi-restraints excluded: chain C residue 377 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 16 optimal weight: 5.9990 chunk 24 optimal weight: 6.9990 chunk 28 optimal weight: 4.9990 chunk 18 optimal weight: 0.6980 chunk 17 optimal weight: 4.9990 chunk 13 optimal weight: 1.9990 chunk 11 optimal weight: 4.9990 chunk 8 optimal weight: 0.8980 chunk 5 optimal weight: 2.9990 chunk 19 optimal weight: 3.9990 chunk 14 optimal weight: 4.9990 overall best weight: 2.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 351 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7440 moved from start: 0.5871 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 2301 Z= 0.233 Angle : 0.521 4.757 3078 Z= 0.269 Chirality : 0.049 0.128 351 Planarity : 0.004 0.031 393 Dihedral : 5.822 15.857 306 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 4.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.38 % Favored : 95.62 % Rotamer: Outliers : 3.03 % Allowed : 20.08 % Favored : 76.89 % 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: -3.30 (0.36), residues: 297 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.51 (0.28), residues: 297 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS A 362 PHE 0.003 0.001 PHE C 346 TYR 0.005 0.001 TYR A 310 ARG 0.001 0.000 ARG B 349 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 594 Ramachandran restraints generated. 297 Oldfield, 0 Emsley, 297 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 594 Ramachandran restraints generated. 297 Oldfield, 0 Emsley, 297 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 68 residues out of total 264 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 60 time to evaluate : 0.417 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 280 LYS cc_start: 0.7203 (tptt) cc_final: 0.6946 (ttmt) REVERT: B 341 SER cc_start: 0.8473 (m) cc_final: 0.8184 (t) REVERT: B 358 ASP cc_start: 0.6780 (t0) cc_final: 0.6386 (t0) REVERT: B 369 LYS cc_start: 0.6083 (mttt) cc_final: 0.5532 (ttmt) REVERT: A 282 LEU cc_start: 0.7959 (mp) cc_final: 0.7564 (tt) REVERT: A 295 ASP cc_start: 0.8423 (m-30) cc_final: 0.8079 (m-30) REVERT: A 349 ARG cc_start: 0.8279 (mtp85) cc_final: 0.7997 (mtp180) REVERT: A 358 ASP cc_start: 0.6964 (t0) cc_final: 0.6616 (t0) REVERT: A 369 LYS cc_start: 0.7759 (mttt) cc_final: 0.7134 (ttmt) REVERT: C 281 LYS cc_start: 0.8415 (OUTLIER) cc_final: 0.8130 (tttp) REVERT: C 317 LYS cc_start: 0.8743 (OUTLIER) cc_final: 0.8518 (tttp) REVERT: C 342 GLU cc_start: 0.4824 (OUTLIER) cc_final: 0.4454 (pm20) REVERT: C 353 LYS cc_start: 0.8702 (ttmt) cc_final: 0.8483 (ttmm) REVERT: C 369 LYS cc_start: 0.6543 (mttt) cc_final: 0.5936 (tttt) outliers start: 8 outliers final: 3 residues processed: 65 average time/residue: 2.1441 time to fit residues: 142.6960 Evaluate side-chains 66 residues out of total 264 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 60 time to evaluate : 0.408 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 317 LYS Chi-restraints excluded: chain B residue 360 ILE Chi-restraints excluded: chain C residue 281 LYS Chi-restraints excluded: chain C residue 317 LYS Chi-restraints excluded: chain C residue 342 GLU Chi-restraints excluded: chain C residue 377 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 2 optimal weight: 5.9990 chunk 22 optimal weight: 0.6980 chunk 26 optimal weight: 3.9990 chunk 27 optimal weight: 4.9990 chunk 25 optimal weight: 3.9990 chunk 16 optimal weight: 0.0070 chunk 11 optimal weight: 5.9990 chunk 21 optimal weight: 3.9990 chunk 8 optimal weight: 1.9990 chunk 24 optimal weight: 2.9990 chunk 17 optimal weight: 4.9990 overall best weight: 1.9404 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 336 GLN C 351 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7436 moved from start: 0.5923 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 2301 Z= 0.216 Angle : 0.517 4.695 3078 Z= 0.266 Chirality : 0.049 0.129 351 Planarity : 0.004 0.031 393 Dihedral : 5.753 15.768 306 Min Nonbonded Distance : 2.096 Molprobity Statistics. All-atom Clashscore : 4.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.71 % Favored : 95.29 % Rotamer: Outliers : 3.03 % Allowed : 20.45 % Favored : 76.52 % 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: -3.28 (0.37), residues: 297 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.49 (0.28), residues: 297 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS A 362 PHE 0.003 0.001 PHE C 346 TYR 0.005 0.001 TYR A 310 ARG 0.001 0.000 ARG B 349 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 594 Ramachandran restraints generated. 297 Oldfield, 0 Emsley, 297 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 594 Ramachandran restraints generated. 297 Oldfield, 0 Emsley, 297 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 69 residues out of total 264 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 61 time to evaluate : 0.433 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 280 LYS cc_start: 0.7155 (tptt) cc_final: 0.6908 (ttmt) REVERT: B 341 SER cc_start: 0.8459 (m) cc_final: 0.8161 (t) REVERT: B 358 ASP cc_start: 0.6728 (t0) cc_final: 0.6339 (t0) REVERT: B 369 LYS cc_start: 0.6081 (mttt) cc_final: 0.5531 (ttmt) REVERT: A 282 LEU cc_start: 0.7947 (mp) cc_final: 0.7560 (tt) REVERT: A 295 ASP cc_start: 0.7984 (m-30) cc_final: 0.7599 (m-30) REVERT: A 349 ARG cc_start: 0.8278 (mtp85) cc_final: 0.7957 (mtp180) REVERT: A 358 ASP cc_start: 0.6922 (t0) cc_final: 0.6608 (t0) REVERT: A 369 LYS cc_start: 0.7727 (mttt) cc_final: 0.7085 (ttmt) REVERT: C 281 LYS cc_start: 0.8410 (OUTLIER) cc_final: 0.8138 (tttp) REVERT: C 317 LYS cc_start: 0.8745 (OUTLIER) cc_final: 0.8523 (tttp) REVERT: C 353 LYS cc_start: 0.8718 (ttmt) cc_final: 0.8502 (ttmm) REVERT: C 369 LYS cc_start: 0.6596 (mttt) cc_final: 0.5986 (tttt) outliers start: 8 outliers final: 4 residues processed: 66 average time/residue: 2.0519 time to fit residues: 138.7518 Evaluate side-chains 67 residues out of total 264 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 61 time to evaluate : 0.409 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 317 LYS Chi-restraints excluded: chain B residue 360 ILE Chi-restraints excluded: chain C residue 281 LYS Chi-restraints excluded: chain C residue 317 LYS Chi-restraints excluded: chain C residue 341 SER Chi-restraints excluded: chain C residue 377 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 28 optimal weight: 0.0020 chunk 17 optimal weight: 4.9990 chunk 13 optimal weight: 3.9990 chunk 19 optimal weight: 5.9990 chunk 29 optimal weight: 4.9990 chunk 27 optimal weight: 3.9990 chunk 23 optimal weight: 0.4980 chunk 2 optimal weight: 4.9990 chunk 18 optimal weight: 1.9990 chunk 14 optimal weight: 1.9990 chunk 25 optimal weight: 1.9990 overall best weight: 1.2994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7423 moved from start: 0.6009 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 2301 Z= 0.166 Angle : 0.494 4.580 3078 Z= 0.253 Chirality : 0.049 0.128 351 Planarity : 0.004 0.032 393 Dihedral : 5.519 15.490 306 Min Nonbonded Distance : 2.119 Molprobity Statistics. All-atom Clashscore : 4.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.71 % Favored : 95.29 % Rotamer: Outliers : 1.89 % Allowed : 21.21 % Favored : 76.89 % 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: -3.26 (0.37), residues: 297 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.47 (0.28), residues: 297 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HIS B 299 PHE 0.002 0.000 PHE C 346 TYR 0.004 0.001 TYR A 310 ARG 0.001 0.000 ARG C 349 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 594 Ramachandran restraints generated. 297 Oldfield, 0 Emsley, 297 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 594 Ramachandran restraints generated. 297 Oldfield, 0 Emsley, 297 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 67 residues out of total 264 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 62 time to evaluate : 0.421 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 280 LYS cc_start: 0.7152 (tptt) cc_final: 0.6907 (ttmt) REVERT: B 317 LYS cc_start: 0.8423 (OUTLIER) cc_final: 0.8035 (tttm) REVERT: B 358 ASP cc_start: 0.6728 (t0) cc_final: 0.6373 (t0) REVERT: B 369 LYS cc_start: 0.6310 (mttt) cc_final: 0.5789 (ttmt) REVERT: A 282 LEU cc_start: 0.7967 (mp) cc_final: 0.7616 (tt) REVERT: A 295 ASP cc_start: 0.7961 (m-30) cc_final: 0.7545 (m-30) REVERT: A 349 ARG cc_start: 0.8233 (mtp85) cc_final: 0.7978 (mtp180) REVERT: A 358 ASP cc_start: 0.6740 (t0) cc_final: 0.6438 (t0) REVERT: A 369 LYS cc_start: 0.7727 (mttt) cc_final: 0.7082 (ttmt) REVERT: C 281 LYS cc_start: 0.8416 (OUTLIER) cc_final: 0.8142 (tttp) REVERT: C 317 LYS cc_start: 0.8741 (OUTLIER) cc_final: 0.8523 (tttp) REVERT: C 336 GLN cc_start: 0.8051 (mt0) cc_final: 0.7796 (mt0) REVERT: C 369 LYS cc_start: 0.6538 (mttt) cc_final: 0.5931 (tttt) outliers start: 5 outliers final: 2 residues processed: 66 average time/residue: 2.1021 time to fit residues: 142.1575 Evaluate side-chains 65 residues out of total 264 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 60 time to evaluate : 0.411 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 317 LYS Chi-restraints excluded: chain B residue 360 ILE Chi-restraints excluded: chain C residue 281 LYS Chi-restraints excluded: chain C residue 317 LYS Chi-restraints excluded: chain C residue 377 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 7 optimal weight: 5.9990 chunk 21 optimal weight: 3.9990 chunk 3 optimal weight: 2.9990 chunk 6 optimal weight: 4.9990 chunk 23 optimal weight: 1.9990 chunk 9 optimal weight: 7.9990 chunk 24 optimal weight: 4.9990 chunk 4 optimal weight: 3.9990 chunk 20 optimal weight: 4.9990 chunk 1 optimal weight: 0.8980 chunk 17 optimal weight: 1.9990 overall best weight: 2.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 336 GLN B 362 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7451 moved from start: 0.6038 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 2301 Z= 0.257 Angle : 0.529 4.568 3078 Z= 0.272 Chirality : 0.049 0.130 351 Planarity : 0.004 0.030 393 Dihedral : 5.801 16.185 306 Min Nonbonded Distance : 2.076 Molprobity Statistics. All-atom Clashscore : 4.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.38 % Favored : 95.62 % Rotamer: Outliers : 2.27 % Allowed : 22.35 % Favored : 75.38 % 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: -3.28 (0.37), residues: 297 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.49 (0.28), residues: 297 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS A 362 PHE 0.003 0.001 PHE C 346 TYR 0.006 0.001 TYR A 310 ARG 0.001 0.000 ARG A 349 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 594 Ramachandran restraints generated. 297 Oldfield, 0 Emsley, 297 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 594 Ramachandran restraints generated. 297 Oldfield, 0 Emsley, 297 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 66 residues out of total 264 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 60 time to evaluate : 0.596 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 280 LYS cc_start: 0.7123 (tptt) cc_final: 0.6888 (ttmt) REVERT: B 358 ASP cc_start: 0.6734 (t0) cc_final: 0.6341 (t0) REVERT: B 369 LYS cc_start: 0.6087 (mttt) cc_final: 0.5535 (ttmt) REVERT: A 282 LEU cc_start: 0.7981 (mp) cc_final: 0.7624 (tt) REVERT: A 295 ASP cc_start: 0.7965 (m-30) cc_final: 0.7603 (m-30) REVERT: A 349 ARG cc_start: 0.8278 (mtp85) cc_final: 0.8011 (mtp180) REVERT: A 358 ASP cc_start: 0.6902 (t0) cc_final: 0.6597 (t0) REVERT: A 369 LYS cc_start: 0.7796 (mttt) cc_final: 0.7141 (ttmt) REVERT: C 281 LYS cc_start: 0.8424 (OUTLIER) cc_final: 0.8194 (tttp) REVERT: C 317 LYS cc_start: 0.8739 (OUTLIER) cc_final: 0.8519 (tttp) REVERT: C 336 GLN cc_start: 0.8084 (mt0) cc_final: 0.7813 (mt0) REVERT: C 348 ASP cc_start: 0.8872 (t0) cc_final: 0.8585 (t0) REVERT: C 369 LYS cc_start: 0.6618 (mttt) cc_final: 0.6012 (tttt) outliers start: 6 outliers final: 4 residues processed: 65 average time/residue: 2.1062 time to fit residues: 140.3322 Evaluate side-chains 65 residues out of total 264 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 59 time to evaluate : 0.427 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 317 LYS Chi-restraints excluded: chain B residue 360 ILE Chi-restraints excluded: chain C residue 281 LYS Chi-restraints excluded: chain C residue 317 LYS Chi-restraints excluded: chain C residue 341 SER Chi-restraints excluded: chain C residue 377 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 27 optimal weight: 3.9990 chunk 16 optimal weight: 5.9990 chunk 20 optimal weight: 5.9990 chunk 0 optimal weight: 4.9990 chunk 19 optimal weight: 5.9990 chunk 18 optimal weight: 1.9990 chunk 17 optimal weight: 0.9980 chunk 11 optimal weight: 4.9990 chunk 29 optimal weight: 5.9990 chunk 1 optimal weight: 1.9990 chunk 28 optimal weight: 2.9990 overall best weight: 2.3988 ------------------------------------------------------------------------------- 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 = 0.4179 r_free = 0.4179 target = 0.140867 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3992 r_free = 0.3992 target = 0.126204 restraints weight = 7936.686| |-----------------------------------------------------------------------------| r_work (start): 0.3985 rms_B_bonded: 1.82 r_work: 0.3896 rms_B_bonded: 1.98 restraints_weight: 0.5000 r_work: 0.3799 rms_B_bonded: 3.42 restraints_weight: 0.2500 r_work (final): 0.3799 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8142 moved from start: 0.6056 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 2301 Z= 0.255 Angle : 0.517 3.717 3078 Z= 0.267 Chirality : 0.049 0.128 351 Planarity : 0.004 0.032 393 Dihedral : 5.816 16.417 306 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 4.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.71 % Favored : 95.29 % Rotamer: Outliers : 2.27 % Allowed : 22.35 % Favored : 75.38 % 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: -3.32 (0.36), residues: 297 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.52 (0.28), residues: 297 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS A 362 PHE 0.003 0.001 PHE C 346 TYR 0.006 0.001 TYR A 310 ARG 0.001 0.000 ARG B 349 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3904.16 seconds wall clock time: 68 minutes 44.75 seconds (4124.75 seconds total)