Starting phenix.real_space_refine on Sat May 2 14:57:27 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9v7z_64826/05_2026/9v7z_64826.cif Found real_map, /net/cci-nas-00/data/ceres_data/9v7z_64826/05_2026/9v7z_64826.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.97 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/9v7z_64826/05_2026/9v7z_64826.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9v7z_64826/05_2026/9v7z_64826.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/9v7z_64826/05_2026/9v7z_64826.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9v7z_64826/05_2026/9v7z_64826.map" } resolution = 2.97 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= 0.037 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: 6 Type Number sf(0) Gaussians P 23 5.49 5 Mg 3 5.21 5 S 15 5.16 5 C 4034 2.51 5 N 1191 2.21 5 O 1275 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 15 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.1rc2-6044/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 6541 Number of models: 1 Model: "" Number of chains: 7 Chain: "A" Number of atoms: 6044 Number of conformers: 1 Conformer: "" Number of residues, atoms: 757, 6044 Classifications: {'peptide': 757} Link IDs: {'PTRANS': 42, 'TRANS': 714} Chain: "B" Number of atoms: 296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 296 Classifications: {'DNA': 14} Modifications used: {'p5*END': 1} Link IDs: {'rna3p': 13} Chain: "C" Number of atoms: 184 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 184 Classifications: {'RNA': 9} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 7} Link IDs: {'rna3p': 8} Chain: "A" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' MG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' MG': 1} Classifications: {'undetermined': 1} Chain: "A" Number of atoms: 12 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 12 Classifications: {'water': 12} Link IDs: {None: 11} Chain: "B" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Time building chain proxies: 1.83, per 1000 atoms: 0.28 Number of scatterers: 6541 At special positions: 0 Unit cell: (79.143, 94.461, 101.269, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 15 16.00 P 23 15.00 Mg 3 11.99 O 1275 8.00 N 1191 7.00 C 4034 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: 0.61 Conformation dependent library (CDL) restraints added in 417.0 milliseconds 1510 Ramachandran restraints generated. 755 Oldfield, 0 Emsley, 755 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1406 Finding SS restraints... Secondary structure from input PDB file: 17 helices and 8 sheets defined 30.1% alpha, 23.4% beta 2 base pairs and 15 stacking pairs defined. Time for finding SS restraints: 0.59 Creating SS restraints... Processing helix chain 'A' and resid 37 through 54 Processing helix chain 'A' and resid 109 through 130 removed outlier: 3.582A pdb=" N ALA A 127 " --> pdb=" O ALA A 123 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N PHE A 128 " --> pdb=" O ILE A 124 " (cutoff:3.500A) Processing helix chain 'A' and resid 195 through 202 Processing helix chain 'A' and resid 203 through 208 Processing helix chain 'A' and resid 253 through 261 Processing helix chain 'A' and resid 299 through 304 Processing helix chain 'A' and resid 312 through 325 removed outlier: 3.719A pdb=" N GLU A 318 " --> pdb=" O ASP A 314 " (cutoff:3.500A) Processing helix chain 'A' and resid 372 through 392 removed outlier: 3.642A pdb=" N LYS A 384 " --> pdb=" O TYR A 380 " (cutoff:3.500A) removed outlier: 4.983A pdb=" N MET A 385 " --> pdb=" O ARG A 381 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N THR A 386 " --> pdb=" O GLN A 382 " (cutoff:3.500A) Processing helix chain 'A' and resid 411 through 431 Processing helix chain 'A' and resid 451 through 464 removed outlier: 3.599A pdb=" N LEU A 455 " --> pdb=" O GLY A 451 " (cutoff:3.500A) Processing helix chain 'A' and resid 482 through 491 Processing helix chain 'A' and resid 501 through 509 Processing helix chain 'A' and resid 516 through 530 Processing helix chain 'A' and resid 587 through 606 Processing helix chain 'A' and resid 621 through 638 removed outlier: 3.508A pdb=" N ALA A 627 " --> pdb=" O ASN A 623 " (cutoff:3.500A) Processing helix chain 'A' and resid 723 through 734 Processing helix chain 'A' and resid 749 through 753 Processing sheet with id=AA1, first strand: chain 'A' and resid 344 through 346 removed outlier: 3.647A pdb=" N PHE A 344 " --> pdb=" O ALA A 8 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 135 through 139 removed outlier: 6.828A pdb=" N LEU A 142 " --> pdb=" O LYS A 138 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ARG A 162 " --> pdb=" O ARG A 145 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N VAL A 330 " --> pdb=" O LEU A 337 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 58 through 60 removed outlier: 3.594A pdb=" N VAL A 58 " --> pdb=" O LEU A 69 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ALA A 67 " --> pdb=" O THR A 60 " (cutoff:3.500A) removed outlier: 7.311A pdb=" N LEU A 23 " --> pdb=" O GLU A 99 " (cutoff:3.500A) removed outlier: 7.318A pdb=" N GLU A 99 " --> pdb=" O LEU A 23 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N VAL A 25 " --> pdb=" O ILE A 97 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 219 through 222 removed outlier: 3.604A pdb=" N CYS A 230 " --> pdb=" O PHE A 219 " (cutoff:3.500A) removed outlier: 5.904A pdb=" N PHE A 232 " --> pdb=" O ARG A 276 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ARG A 276 " --> pdb=" O PHE A 232 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N GLY A 234 " --> pdb=" O PHE A 274 " (cutoff:3.500A) removed outlier: 7.677A pdb=" N ALA A 272 " --> pdb=" O THR A 236 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N VAL A 275 " --> pdb=" O TRP A 284 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N TRP A 284 " --> pdb=" O VAL A 275 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 245 through 247 Processing sheet with id=AA6, first strand: chain 'A' and resid 363 through 365 removed outlier: 3.581A pdb=" N GLN A 363 " --> pdb=" O PHE A 359 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 436 through 442 removed outlier: 6.853A pdb=" N LEU A 402 " --> pdb=" O ARG A 438 " (cutoff:3.500A) removed outlier: 7.856A pdb=" N ILE A 440 " --> pdb=" O LEU A 402 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N LEU A 404 " --> pdb=" O ILE A 440 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N TYR A 442 " --> pdb=" O LEU A 404 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYR A 406 " --> pdb=" O TYR A 442 " (cutoff:3.500A) removed outlier: 6.518A pdb=" N ASP A 401 " --> pdb=" O LEU A 470 " (cutoff:3.500A) removed outlier: 7.194A pdb=" N VAL A 472 " --> pdb=" O ASP A 401 " (cutoff:3.500A) removed outlier: 6.059A pdb=" N VAL A 403 " --> pdb=" O VAL A 472 " (cutoff:3.500A) removed outlier: 7.370A pdb=" N VAL A 474 " --> pdb=" O VAL A 403 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N LEU A 405 " --> pdb=" O VAL A 474 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 568 through 575 removed outlier: 6.225A pdb=" N PHE A 545 " --> pdb=" O VAL A 613 " (cutoff:3.500A) removed outlier: 7.421A pdb=" N HIS A 615 " --> pdb=" O PHE A 545 " (cutoff:3.500A) removed outlier: 6.248A pdb=" N MET A 547 " --> pdb=" O HIS A 615 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N VAL A 649 " --> pdb=" O THR A 714 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N SER A 679 " --> pdb=" O THR A 691 " (cutoff:3.500A) 257 hydrogen bonds defined for protein. 726 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 4 hydrogen bonds 8 hydrogen bond angles 0 basepair planarities 2 basepair parallelities 15 stacking parallelities Total time for adding SS restraints: 1.39 Time building geometry restraints manager: 0.82 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 1818 1.33 - 1.45: 1197 1.45 - 1.57: 3629 1.57 - 1.69: 44 1.69 - 1.81: 23 Bond restraints: 6711 Sorted by residual: bond pdb=" C ILE A 752 " pdb=" O ILE A 752 " ideal model delta sigma weight residual 1.236 1.223 0.013 1.19e-02 7.06e+03 1.14e+00 bond pdb=" N GLU A 52 " pdb=" CA GLU A 52 " ideal model delta sigma weight residual 1.459 1.471 -0.012 1.24e-02 6.50e+03 9.57e-01 bond pdb=" C ASP A 617 " pdb=" N GLY A 618 " ideal model delta sigma weight residual 1.331 1.316 0.014 1.46e-02 4.69e+03 9.30e-01 bond pdb=" CA TYR A 442 " pdb=" CB TYR A 442 " ideal model delta sigma weight residual 1.524 1.538 -0.014 1.55e-02 4.16e+03 8.18e-01 bond pdb=" CD GLU A 52 " pdb=" OE1 GLU A 52 " ideal model delta sigma weight residual 1.249 1.232 0.017 1.90e-02 2.77e+03 7.91e-01 ... (remaining 6706 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.47: 8966 1.47 - 2.94: 209 2.94 - 4.41: 29 4.41 - 5.88: 2 5.88 - 7.35: 2 Bond angle restraints: 9208 Sorted by residual: angle pdb=" N GLU A 52 " pdb=" CA GLU A 52 " pdb=" CB GLU A 52 " ideal model delta sigma weight residual 110.13 113.91 -3.78 1.48e+00 4.57e-01 6.54e+00 angle pdb=" C ARG A 578 " pdb=" N ARG A 579 " pdb=" CA ARG A 579 " ideal model delta sigma weight residual 121.54 126.13 -4.59 1.91e+00 2.74e-01 5.78e+00 angle pdb=" CA GLY A 516 " pdb=" C GLY A 516 " pdb=" N SER A 517 " ideal model delta sigma weight residual 114.74 117.31 -2.57 1.13e+00 7.83e-01 5.18e+00 angle pdb=" N ASN A 150 " pdb=" CA ASN A 150 " pdb=" CB ASN A 150 " ideal model delta sigma weight residual 111.20 107.59 3.61 1.65e+00 3.67e-01 4.79e+00 angle pdb=" C HIS A 656 " pdb=" N LEU A 657 " pdb=" CA LEU A 657 " ideal model delta sigma weight residual 121.59 128.94 -7.35 3.54e+00 7.98e-02 4.31e+00 ... (remaining 9203 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.07: 3925 35.07 - 70.15: 82 70.15 - 105.22: 9 105.22 - 140.30: 0 140.30 - 175.37: 1 Dihedral angle restraints: 4017 sinusoidal: 1834 harmonic: 2183 Sorted by residual: dihedral pdb=" C4' DG B 11 " pdb=" C3' DG B 11 " pdb=" O3' DG B 11 " pdb=" P DG B 12 " ideal model delta sinusoidal sigma weight residual -140.00 35.37 -175.37 1 3.50e+01 8.16e-04 1.56e+01 dihedral pdb=" CA HIS A 206 " pdb=" C HIS A 206 " pdb=" N VAL A 207 " pdb=" CA VAL A 207 " ideal model delta harmonic sigma weight residual -180.00 -162.05 -17.95 0 5.00e+00 4.00e-02 1.29e+01 dihedral pdb=" O4' U C 7 " pdb=" C1' U C 7 " pdb=" N1 U C 7 " pdb=" C2 U C 7 " ideal model delta sinusoidal sigma weight residual -160.00 -118.40 -41.60 1 1.50e+01 4.44e-03 1.08e+01 ... (remaining 4014 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.033: 712 0.033 - 0.065: 200 0.065 - 0.098: 64 0.098 - 0.131: 42 0.131 - 0.163: 3 Chirality restraints: 1021 Sorted by residual: chirality pdb=" CB VAL A 207 " pdb=" CA VAL A 207 " pdb=" CG1 VAL A 207 " pdb=" CG2 VAL A 207 " both_signs ideal model delta sigma weight residual False -2.63 -2.47 -0.16 2.00e-01 2.50e+01 6.65e-01 chirality pdb=" CA GLU A 52 " pdb=" N GLU A 52 " pdb=" C GLU A 52 " pdb=" CB GLU A 52 " both_signs ideal model delta sigma weight residual False 2.51 2.37 0.14 2.00e-01 2.50e+01 4.98e-01 chirality pdb=" CA ILE A 689 " pdb=" N ILE A 689 " pdb=" C ILE A 689 " pdb=" CB ILE A 689 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.13 2.00e-01 2.50e+01 4.53e-01 ... (remaining 1018 not shown) Planarity restraints: 1128 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C VAL A 87 " -0.040 5.00e-02 4.00e+02 6.02e-02 5.80e+00 pdb=" N PRO A 88 " 0.104 5.00e-02 4.00e+02 pdb=" CA PRO A 88 " -0.031 5.00e-02 4.00e+02 pdb=" CD PRO A 88 " -0.033 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU A 399 " -0.026 5.00e-02 4.00e+02 3.98e-02 2.53e+00 pdb=" N PRO A 400 " 0.069 5.00e-02 4.00e+02 pdb=" CA PRO A 400 " -0.020 5.00e-02 4.00e+02 pdb=" CD PRO A 400 " -0.022 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLN A 533 " 0.025 5.00e-02 4.00e+02 3.85e-02 2.37e+00 pdb=" N PRO A 534 " -0.067 5.00e-02 4.00e+02 pdb=" CA PRO A 534 " 0.020 5.00e-02 4.00e+02 pdb=" CD PRO A 534 " 0.022 5.00e-02 4.00e+02 ... (remaining 1125 not shown) Histogram of nonbonded interaction distances: 2.07 - 2.64: 58 2.64 - 3.20: 5363 3.20 - 3.77: 9568 3.77 - 4.33: 13881 4.33 - 4.90: 22692 Nonbonded interactions: 51562 Sorted by model distance: nonbonded pdb=" OP2 U C 7 " pdb="MG MG A 801 " model vdw 2.070 2.170 nonbonded pdb=" OD1 ASP A 35 " pdb=" OG1 THR A 38 " model vdw 2.261 3.040 nonbonded pdb=" OE2 GLU A 375 " pdb=" NH2 ARG A 379 " model vdw 2.303 3.120 nonbonded pdb=" OH TYR A 185 " pdb=" O VAL A 307 " model vdw 2.313 3.040 nonbonded pdb=" OP2 DT B 1 " pdb="MG MG B 101 " model vdw 2.328 2.170 ... (remaining 51557 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== 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: 1.600 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: 0.020 Process input model: 8.900 Find NCS groups from input model: 0.020 Set up NCS constraints: 0.010 Set refine NCS operators: 0.010 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:9.590 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 20.300 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8008 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 6711 Z= 0.148 Angle : 0.550 7.350 9208 Z= 0.306 Chirality : 0.040 0.163 1021 Planarity : 0.005 0.060 1128 Dihedral : 14.732 175.374 2611 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 4.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.38 % Favored : 97.62 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.56 (0.30), residues: 755 helix: 1.66 (0.36), residues: 216 sheet: 0.52 (0.39), residues: 176 loop : -0.45 (0.30), residues: 363 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG A 276 TYR 0.017 0.002 TYR A 258 PHE 0.011 0.001 PHE A 323 TRP 0.019 0.002 TRP A 140 HIS 0.007 0.001 HIS A 186 Details of bonding type rmsd covalent geometry : bond 0.00309 ( 6711) covalent geometry : angle 0.54961 ( 9208) hydrogen bonds : bond 0.19901 ( 261) hydrogen bonds : angle 6.93493 ( 734) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1510 Ramachandran restraints generated. 755 Oldfield, 0 Emsley, 755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1510 Ramachandran restraints generated. 755 Oldfield, 0 Emsley, 755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 88 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 88 time to evaluate : 0.267 Fit side-chains REVERT: A 520 ARG cc_start: 0.7344 (ttp-170) cc_final: 0.6984 (ttm-80) outliers start: 0 outliers final: 2 residues processed: 88 average time/residue: 0.6742 time to fit residues: 61.8670 Evaluate side-chains 67 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 65 time to evaluate : 0.207 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 373 ILE Chi-restraints excluded: chain A residue 483 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 76 random chunks: chunk 49 optimal weight: 6.9990 chunk 53 optimal weight: 0.0980 chunk 5 optimal weight: 9.9990 chunk 33 optimal weight: 6.9990 chunk 65 optimal weight: 1.9990 chunk 62 optimal weight: 3.9990 chunk 51 optimal weight: 2.9990 chunk 38 optimal weight: 2.9990 chunk 61 optimal weight: 3.9990 chunk 45 optimal weight: 1.9990 chunk 74 optimal weight: 0.6980 overall best weight: 1.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 150 ASN A 482 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3949 r_free = 0.3949 target = 0.179506 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3421 r_free = 0.3421 target = 0.129128 restraints weight = 7078.010| |-----------------------------------------------------------------------------| r_work (start): 0.3458 rms_B_bonded: 2.38 r_work: 0.3137 rms_B_bonded: 3.37 restraints_weight: 0.5000 r_work (final): 0.3137 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8372 moved from start: 0.1339 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 6711 Z= 0.179 Angle : 0.561 5.538 9208 Z= 0.299 Chirality : 0.043 0.160 1021 Planarity : 0.005 0.059 1128 Dihedral : 14.242 173.644 1135 Min Nonbonded Distance : 2.008 Molprobity Statistics. All-atom Clashscore : 4.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.91 % Favored : 97.09 % Rotamer: Outliers : 2.01 % Allowed : 6.96 % Favored : 91.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.77 (0.30), residues: 755 helix: 2.05 (0.36), residues: 214 sheet: 0.53 (0.39), residues: 173 loop : -0.40 (0.30), residues: 368 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG A 435 TYR 0.017 0.002 TYR A 377 PHE 0.012 0.001 PHE A 545 TRP 0.017 0.002 TRP A 136 HIS 0.010 0.001 HIS A 186 Details of bonding type rmsd covalent geometry : bond 0.00434 ( 6711) covalent geometry : angle 0.56111 ( 9208) hydrogen bonds : bond 0.04490 ( 261) hydrogen bonds : angle 5.07528 ( 734) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1510 Ramachandran restraints generated. 755 Oldfield, 0 Emsley, 755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1510 Ramachandran restraints generated. 755 Oldfield, 0 Emsley, 755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 83 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 70 time to evaluate : 0.290 Fit side-chains revert: symmetry clash REVERT: A 147 GLU cc_start: 0.8473 (OUTLIER) cc_final: 0.8088 (tm-30) REVERT: A 314 ASP cc_start: 0.8371 (t0) cc_final: 0.8098 (t0) REVERT: A 436 ILE cc_start: 0.8612 (OUTLIER) cc_final: 0.8334 (mm) outliers start: 13 outliers final: 4 residues processed: 75 average time/residue: 0.5497 time to fit residues: 43.4547 Evaluate side-chains 66 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 60 time to evaluate : 0.240 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 139 HIS Chi-restraints excluded: chain A residue 147 GLU Chi-restraints excluded: chain A residue 254 VAL Chi-restraints excluded: chain A residue 270 ASP Chi-restraints excluded: chain A residue 350 SER Chi-restraints excluded: chain A residue 436 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 76 random chunks: chunk 20 optimal weight: 9.9990 chunk 55 optimal weight: 2.9990 chunk 25 optimal weight: 7.9990 chunk 38 optimal weight: 1.9990 chunk 68 optimal weight: 1.9990 chunk 74 optimal weight: 0.7980 chunk 6 optimal weight: 7.9990 chunk 29 optimal weight: 4.9990 chunk 3 optimal weight: 0.9980 chunk 73 optimal weight: 1.9990 chunk 47 optimal weight: 3.9990 overall best weight: 1.5586 ------------------------------------------------------------------------------- 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 = 0.3943 r_free = 0.3943 target = 0.178785 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.3422 r_free = 0.3422 target = 0.129466 restraints weight = 6978.777| |-----------------------------------------------------------------------------| r_work (start): 0.3433 rms_B_bonded: 2.62 r_work: 0.3096 rms_B_bonded: 3.32 restraints_weight: 0.5000 r_work (final): 0.3096 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8350 moved from start: 0.1611 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 6711 Z= 0.173 Angle : 0.551 5.365 9208 Z= 0.291 Chirality : 0.043 0.151 1021 Planarity : 0.005 0.056 1128 Dihedral : 14.240 173.967 1131 Min Nonbonded Distance : 2.025 Molprobity Statistics. All-atom Clashscore : 4.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.52 % Favored : 97.48 % Rotamer: Outliers : 2.01 % Allowed : 9.89 % Favored : 88.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.64 (0.30), residues: 755 helix: 1.91 (0.36), residues: 220 sheet: 0.34 (0.39), residues: 173 loop : -0.42 (0.31), residues: 362 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG A 435 TYR 0.015 0.002 TYR A 377 PHE 0.013 0.001 PHE A 545 TRP 0.016 0.002 TRP A 136 HIS 0.009 0.001 HIS A 186 Details of bonding type rmsd covalent geometry : bond 0.00420 ( 6711) covalent geometry : angle 0.55108 ( 9208) hydrogen bonds : bond 0.04249 ( 261) hydrogen bonds : angle 4.87473 ( 734) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1510 Ramachandran restraints generated. 755 Oldfield, 0 Emsley, 755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1510 Ramachandran restraints generated. 755 Oldfield, 0 Emsley, 755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 75 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 62 time to evaluate : 0.237 Fit side-chains revert: symmetry clash REVERT: A 147 GLU cc_start: 0.8480 (OUTLIER) cc_final: 0.8076 (tm-30) REVERT: A 270 ASP cc_start: 0.6941 (OUTLIER) cc_final: 0.6718 (m-30) REVERT: A 373 ILE cc_start: 0.7725 (mm) cc_final: 0.7349 (mm) REVERT: A 436 ILE cc_start: 0.8663 (OUTLIER) cc_final: 0.8382 (mm) REVERT: A 490 ARG cc_start: 0.7503 (OUTLIER) cc_final: 0.7197 (ttp80) outliers start: 13 outliers final: 7 residues processed: 69 average time/residue: 0.5832 time to fit residues: 42.3232 Evaluate side-chains 73 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 62 time to evaluate : 0.263 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 139 HIS Chi-restraints excluded: chain A residue 147 GLU Chi-restraints excluded: chain A residue 207 VAL Chi-restraints excluded: chain A residue 222 ASP Chi-restraints excluded: chain A residue 270 ASP Chi-restraints excluded: chain A residue 294 LEU Chi-restraints excluded: chain A residue 350 SER Chi-restraints excluded: chain A residue 436 ILE Chi-restraints excluded: chain A residue 490 ARG Chi-restraints excluded: chain A residue 635 LEU Chi-restraints excluded: chain A residue 676 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 76 random chunks: chunk 1 optimal weight: 7.9990 chunk 63 optimal weight: 0.2980 chunk 15 optimal weight: 3.9990 chunk 16 optimal weight: 3.9990 chunk 22 optimal weight: 10.0000 chunk 14 optimal weight: 0.6980 chunk 6 optimal weight: 0.9980 chunk 31 optimal weight: 1.9990 chunk 52 optimal weight: 3.9990 chunk 4 optimal weight: 10.0000 chunk 25 optimal weight: 8.9990 overall best weight: 1.5984 ------------------------------------------------------------------------------- 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 = 0.3954 r_free = 0.3954 target = 0.179621 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3427 r_free = 0.3427 target = 0.129806 restraints weight = 7070.745| |-----------------------------------------------------------------------------| r_work (start): 0.3445 rms_B_bonded: 2.56 r_work: 0.3116 rms_B_bonded: 3.30 restraints_weight: 0.5000 r_work (final): 0.3116 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8354 moved from start: 0.1806 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 6711 Z= 0.175 Angle : 0.548 5.571 9208 Z= 0.289 Chirality : 0.043 0.152 1021 Planarity : 0.005 0.056 1128 Dihedral : 14.261 173.907 1131 Min Nonbonded Distance : 2.025 Molprobity Statistics. All-atom Clashscore : 4.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.65 % Favored : 97.35 % Rotamer: Outliers : 2.32 % Allowed : 11.44 % Favored : 86.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.61 (0.30), residues: 755 helix: 1.92 (0.36), residues: 220 sheet: 0.31 (0.39), residues: 173 loop : -0.45 (0.31), residues: 362 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG A 509 TYR 0.016 0.002 TYR A 377 PHE 0.012 0.001 PHE A 545 TRP 0.016 0.002 TRP A 136 HIS 0.009 0.001 HIS A 186 Details of bonding type rmsd covalent geometry : bond 0.00429 ( 6711) covalent geometry : angle 0.54829 ( 9208) hydrogen bonds : bond 0.04096 ( 261) hydrogen bonds : angle 4.78167 ( 734) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1510 Ramachandran restraints generated. 755 Oldfield, 0 Emsley, 755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1510 Ramachandran restraints generated. 755 Oldfield, 0 Emsley, 755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 76 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 61 time to evaluate : 0.247 Fit side-chains revert: symmetry clash REVERT: A 22 ARG cc_start: 0.7397 (mtm180) cc_final: 0.7197 (mtm-85) REVERT: A 147 GLU cc_start: 0.8495 (OUTLIER) cc_final: 0.8109 (tm-30) REVERT: A 270 ASP cc_start: 0.6946 (OUTLIER) cc_final: 0.6739 (m-30) REVERT: A 436 ILE cc_start: 0.8643 (OUTLIER) cc_final: 0.8376 (mm) REVERT: A 490 ARG cc_start: 0.7458 (OUTLIER) cc_final: 0.7148 (ttp80) outliers start: 15 outliers final: 6 residues processed: 69 average time/residue: 0.6570 time to fit residues: 47.4150 Evaluate side-chains 68 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 58 time to evaluate : 0.237 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 139 HIS Chi-restraints excluded: chain A residue 147 GLU Chi-restraints excluded: chain A residue 207 VAL Chi-restraints excluded: chain A residue 222 ASP Chi-restraints excluded: chain A residue 270 ASP Chi-restraints excluded: chain A residue 294 LEU Chi-restraints excluded: chain A residue 350 SER Chi-restraints excluded: chain A residue 436 ILE Chi-restraints excluded: chain A residue 490 ARG Chi-restraints excluded: chain A residue 676 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 76 random chunks: chunk 51 optimal weight: 3.9990 chunk 10 optimal weight: 9.9990 chunk 22 optimal weight: 0.9990 chunk 19 optimal weight: 1.9990 chunk 31 optimal weight: 1.9990 chunk 14 optimal weight: 0.7980 chunk 71 optimal weight: 0.5980 chunk 67 optimal weight: 0.4980 chunk 39 optimal weight: 0.9980 chunk 8 optimal weight: 7.9990 chunk 60 optimal weight: 0.1980 overall best weight: 0.6180 ------------------------------------------------------------------------------- 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 = 0.3997 r_free = 0.3997 target = 0.183764 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3488 r_free = 0.3488 target = 0.134871 restraints weight = 7087.571| |-----------------------------------------------------------------------------| r_work (start): 0.3500 rms_B_bonded: 2.61 r_work: 0.3153 rms_B_bonded: 3.55 restraints_weight: 0.5000 r_work (final): 0.3153 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8338 moved from start: 0.1950 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.052 6711 Z= 0.105 Angle : 0.470 5.002 9208 Z= 0.252 Chirality : 0.040 0.138 1021 Planarity : 0.004 0.055 1128 Dihedral : 14.107 175.650 1131 Min Nonbonded Distance : 2.042 Molprobity Statistics. All-atom Clashscore : 4.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.25 % Favored : 97.75 % Rotamer: Outliers : 1.85 % Allowed : 11.75 % Favored : 86.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.84 (0.30), residues: 755 helix: 2.11 (0.36), residues: 220 sheet: 0.47 (0.39), residues: 173 loop : -0.33 (0.32), residues: 362 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG A 421 TYR 0.013 0.001 TYR A 92 PHE 0.009 0.001 PHE A 545 TRP 0.013 0.001 TRP A 140 HIS 0.007 0.001 HIS A 186 Details of bonding type rmsd covalent geometry : bond 0.00244 ( 6711) covalent geometry : angle 0.47005 ( 9208) hydrogen bonds : bond 0.03147 ( 261) hydrogen bonds : angle 4.49696 ( 734) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1510 Ramachandran restraints generated. 755 Oldfield, 0 Emsley, 755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1510 Ramachandran restraints generated. 755 Oldfield, 0 Emsley, 755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 75 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 63 time to evaluate : 0.184 Fit side-chains revert: symmetry clash REVERT: A 147 GLU cc_start: 0.8474 (OUTLIER) cc_final: 0.8093 (tm-30) REVERT: A 270 ASP cc_start: 0.6859 (OUTLIER) cc_final: 0.6655 (m-30) REVERT: A 373 ILE cc_start: 0.7661 (mm) cc_final: 0.7340 (mm) REVERT: A 436 ILE cc_start: 0.8656 (OUTLIER) cc_final: 0.8375 (mm) REVERT: A 490 ARG cc_start: 0.7418 (OUTLIER) cc_final: 0.7112 (ttp80) outliers start: 12 outliers final: 4 residues processed: 71 average time/residue: 0.5833 time to fit residues: 43.5044 Evaluate side-chains 69 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 61 time to evaluate : 0.164 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 139 HIS Chi-restraints excluded: chain A residue 147 GLU Chi-restraints excluded: chain A residue 207 VAL Chi-restraints excluded: chain A residue 270 ASP Chi-restraints excluded: chain A residue 294 LEU Chi-restraints excluded: chain A residue 350 SER Chi-restraints excluded: chain A residue 436 ILE Chi-restraints excluded: chain A residue 490 ARG Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 76 random chunks: chunk 45 optimal weight: 3.9990 chunk 38 optimal weight: 3.9990 chunk 43 optimal weight: 5.9990 chunk 69 optimal weight: 0.6980 chunk 62 optimal weight: 4.9990 chunk 75 optimal weight: 3.9990 chunk 66 optimal weight: 3.9990 chunk 8 optimal weight: 0.0030 chunk 1 optimal weight: 7.9990 chunk 26 optimal weight: 6.9990 chunk 47 optimal weight: 3.9990 overall best weight: 2.5396 ------------------------------------------------------------------------------- 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 = 0.3950 r_free = 0.3950 target = 0.179010 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3401 r_free = 0.3401 target = 0.127472 restraints weight = 7194.571| |-----------------------------------------------------------------------------| r_work (start): 0.3313 rms_B_bonded: 2.52 r_work: 0.3009 rms_B_bonded: 3.32 restraints_weight: 0.5000 r_work (final): 0.3009 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8398 moved from start: 0.2079 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.084 6711 Z= 0.258 Angle : 0.631 6.539 9208 Z= 0.327 Chirality : 0.046 0.168 1021 Planarity : 0.006 0.056 1128 Dihedral : 14.362 171.949 1131 Min Nonbonded Distance : 2.012 Molprobity Statistics. All-atom Clashscore : 4.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.05 % Favored : 96.95 % Rotamer: Outliers : 2.94 % Allowed : 12.52 % Favored : 84.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.48 (0.30), residues: 755 helix: 1.81 (0.35), residues: 220 sheet: 0.29 (0.39), residues: 173 loop : -0.58 (0.31), residues: 362 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG A 509 TYR 0.018 0.002 TYR A 377 PHE 0.013 0.002 PHE A 323 TRP 0.019 0.002 TRP A 136 HIS 0.009 0.001 HIS A 186 Details of bonding type rmsd covalent geometry : bond 0.00643 ( 6711) covalent geometry : angle 0.63144 ( 9208) hydrogen bonds : bond 0.04811 ( 261) hydrogen bonds : angle 4.87491 ( 734) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1510 Ramachandran restraints generated. 755 Oldfield, 0 Emsley, 755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1510 Ramachandran restraints generated. 755 Oldfield, 0 Emsley, 755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 82 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 63 time to evaluate : 0.238 Fit side-chains revert: symmetry clash REVERT: A 54 LYS cc_start: 0.7110 (mmmm) cc_final: 0.6909 (mmmm) REVERT: A 147 GLU cc_start: 0.8475 (OUTLIER) cc_final: 0.8082 (tm-30) REVERT: A 270 ASP cc_start: 0.7005 (OUTLIER) cc_final: 0.6777 (m-30) REVERT: A 405 LEU cc_start: 0.8112 (tp) cc_final: 0.7878 (tt) REVERT: A 436 ILE cc_start: 0.8691 (OUTLIER) cc_final: 0.8417 (mm) REVERT: A 490 ARG cc_start: 0.7463 (OUTLIER) cc_final: 0.7021 (ttp-110) outliers start: 19 outliers final: 5 residues processed: 76 average time/residue: 0.5859 time to fit residues: 46.8750 Evaluate side-chains 70 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 61 time to evaluate : 0.237 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 139 HIS Chi-restraints excluded: chain A residue 147 GLU Chi-restraints excluded: chain A residue 207 VAL Chi-restraints excluded: chain A residue 270 ASP Chi-restraints excluded: chain A residue 294 LEU Chi-restraints excluded: chain A residue 350 SER Chi-restraints excluded: chain A residue 436 ILE Chi-restraints excluded: chain A residue 490 ARG Chi-restraints excluded: chain A residue 635 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 76 random chunks: chunk 47 optimal weight: 4.9990 chunk 29 optimal weight: 1.9990 chunk 45 optimal weight: 8.9990 chunk 25 optimal weight: 10.0000 chunk 69 optimal weight: 0.9990 chunk 24 optimal weight: 0.8980 chunk 26 optimal weight: 1.9990 chunk 52 optimal weight: 0.5980 chunk 56 optimal weight: 2.9990 chunk 60 optimal weight: 3.9990 chunk 32 optimal weight: 0.8980 overall best weight: 1.0784 ------------------------------------------------------------------------------- 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 = 0.3945 r_free = 0.3945 target = 0.179089 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3408 r_free = 0.3408 target = 0.128442 restraints weight = 7011.730| |-----------------------------------------------------------------------------| r_work (start): 0.3401 rms_B_bonded: 2.86 r_work: 0.3059 rms_B_bonded: 3.50 restraints_weight: 0.5000 r_work (final): 0.3059 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8366 moved from start: 0.2096 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 6711 Z= 0.133 Angle : 0.501 6.394 9208 Z= 0.265 Chirality : 0.041 0.147 1021 Planarity : 0.005 0.055 1128 Dihedral : 14.183 175.134 1131 Min Nonbonded Distance : 2.046 Molprobity Statistics. All-atom Clashscore : 3.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.52 % Favored : 97.48 % Rotamer: Outliers : 2.16 % Allowed : 13.60 % Favored : 84.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.65 (0.30), residues: 755 helix: 1.95 (0.35), residues: 220 sheet: 0.40 (0.39), residues: 173 loop : -0.47 (0.31), residues: 362 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 509 TYR 0.013 0.001 TYR A 377 PHE 0.011 0.001 PHE A 545 TRP 0.015 0.001 TRP A 136 HIS 0.008 0.001 HIS A 186 Details of bonding type rmsd covalent geometry : bond 0.00320 ( 6711) covalent geometry : angle 0.50078 ( 9208) hydrogen bonds : bond 0.03530 ( 261) hydrogen bonds : angle 4.60128 ( 734) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1510 Ramachandran restraints generated. 755 Oldfield, 0 Emsley, 755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1510 Ramachandran restraints generated. 755 Oldfield, 0 Emsley, 755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 75 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 61 time to evaluate : 0.228 Fit side-chains revert: symmetry clash REVERT: A 147 GLU cc_start: 0.8504 (OUTLIER) cc_final: 0.8142 (tm-30) REVERT: A 379 ARG cc_start: 0.8281 (mmt90) cc_final: 0.8042 (mmt90) REVERT: A 436 ILE cc_start: 0.8660 (OUTLIER) cc_final: 0.8384 (mm) REVERT: A 490 ARG cc_start: 0.7403 (OUTLIER) cc_final: 0.7091 (ttp80) outliers start: 14 outliers final: 5 residues processed: 70 average time/residue: 0.5987 time to fit residues: 44.0512 Evaluate side-chains 67 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 59 time to evaluate : 0.219 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 139 HIS Chi-restraints excluded: chain A residue 147 GLU Chi-restraints excluded: chain A residue 207 VAL Chi-restraints excluded: chain A residue 270 ASP Chi-restraints excluded: chain A residue 294 LEU Chi-restraints excluded: chain A residue 350 SER Chi-restraints excluded: chain A residue 436 ILE Chi-restraints excluded: chain A residue 490 ARG Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 76 random chunks: chunk 17 optimal weight: 3.9990 chunk 58 optimal weight: 2.9990 chunk 53 optimal weight: 5.9990 chunk 20 optimal weight: 0.5980 chunk 74 optimal weight: 0.9980 chunk 9 optimal weight: 8.9990 chunk 2 optimal weight: 7.9990 chunk 46 optimal weight: 0.6980 chunk 11 optimal weight: 5.9990 chunk 21 optimal weight: 4.9990 chunk 14 optimal weight: 1.9990 overall best weight: 1.4584 ------------------------------------------------------------------------------- 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 = 0.3942 r_free = 0.3942 target = 0.178557 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3406 r_free = 0.3406 target = 0.128214 restraints weight = 7054.998| |-----------------------------------------------------------------------------| r_work (start): 0.3427 rms_B_bonded: 2.47 r_work: 0.3114 rms_B_bonded: 3.17 restraints_weight: 0.5000 r_work: 0.2977 rms_B_bonded: 4.88 restraints_weight: 0.2500 r_work (final): 0.2977 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8460 moved from start: 0.2138 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 6711 Z= 0.164 Angle : 0.540 7.026 9208 Z= 0.281 Chirality : 0.042 0.151 1021 Planarity : 0.005 0.055 1128 Dihedral : 14.187 174.145 1131 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 3.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.44 % Favored : 96.56 % Rotamer: Outliers : 2.01 % Allowed : 14.37 % Favored : 83.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.60 (0.30), residues: 755 helix: 1.97 (0.35), residues: 220 sheet: 0.33 (0.39), residues: 173 loop : -0.53 (0.31), residues: 362 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG A 509 TYR 0.016 0.001 TYR A 377 PHE 0.011 0.001 PHE A 545 TRP 0.018 0.002 TRP A 136 HIS 0.009 0.001 HIS A 186 Details of bonding type rmsd covalent geometry : bond 0.00405 ( 6711) covalent geometry : angle 0.53991 ( 9208) hydrogen bonds : bond 0.03866 ( 261) hydrogen bonds : angle 4.64000 ( 734) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1510 Ramachandran restraints generated. 755 Oldfield, 0 Emsley, 755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1510 Ramachandran restraints generated. 755 Oldfield, 0 Emsley, 755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 73 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 60 time to evaluate : 0.229 Fit side-chains revert: symmetry clash REVERT: A 147 GLU cc_start: 0.8654 (OUTLIER) cc_final: 0.8296 (tm-30) REVERT: A 436 ILE cc_start: 0.8636 (OUTLIER) cc_final: 0.8358 (mm) REVERT: A 490 ARG cc_start: 0.7414 (OUTLIER) cc_final: 0.7087 (ttp80) outliers start: 13 outliers final: 5 residues processed: 69 average time/residue: 0.6324 time to fit residues: 45.8218 Evaluate side-chains 68 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 60 time to evaluate : 0.232 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 139 HIS Chi-restraints excluded: chain A residue 147 GLU Chi-restraints excluded: chain A residue 184 THR Chi-restraints excluded: chain A residue 207 VAL Chi-restraints excluded: chain A residue 294 LEU Chi-restraints excluded: chain A residue 350 SER Chi-restraints excluded: chain A residue 436 ILE Chi-restraints excluded: chain A residue 490 ARG Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 76 random chunks: chunk 26 optimal weight: 0.9990 chunk 67 optimal weight: 0.6980 chunk 64 optimal weight: 4.9990 chunk 47 optimal weight: 0.3980 chunk 16 optimal weight: 0.9990 chunk 21 optimal weight: 4.9990 chunk 42 optimal weight: 2.9990 chunk 32 optimal weight: 0.8980 chunk 35 optimal weight: 0.9990 chunk 1 optimal weight: 0.7980 chunk 19 optimal weight: 3.9990 overall best weight: 0.7582 ------------------------------------------------------------------------------- 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 = 0.3982 r_free = 0.3982 target = 0.182559 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3449 r_free = 0.3449 target = 0.131574 restraints weight = 7201.698| |-----------------------------------------------------------------------------| r_work (start): 0.3399 rms_B_bonded: 2.67 r_work: 0.3087 rms_B_bonded: 3.42 restraints_weight: 0.5000 r_work (final): 0.3087 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8316 moved from start: 0.2200 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 6711 Z= 0.114 Angle : 0.491 7.464 9208 Z= 0.259 Chirality : 0.041 0.142 1021 Planarity : 0.005 0.054 1128 Dihedral : 14.087 175.462 1131 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 4.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.65 % Favored : 97.35 % Rotamer: Outliers : 1.70 % Allowed : 14.37 % Favored : 83.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.77 (0.30), residues: 755 helix: 2.09 (0.36), residues: 220 sheet: 0.50 (0.39), residues: 171 loop : -0.46 (0.32), residues: 364 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG A 509 TYR 0.013 0.001 TYR A 377 PHE 0.009 0.001 PHE A 545 TRP 0.017 0.001 TRP A 136 HIS 0.007 0.001 HIS A 186 Details of bonding type rmsd covalent geometry : bond 0.00272 ( 6711) covalent geometry : angle 0.49112 ( 9208) hydrogen bonds : bond 0.03273 ( 261) hydrogen bonds : angle 4.46584 ( 734) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1510 Ramachandran restraints generated. 755 Oldfield, 0 Emsley, 755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1510 Ramachandran restraints generated. 755 Oldfield, 0 Emsley, 755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 73 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 62 time to evaluate : 0.225 Fit side-chains revert: symmetry clash REVERT: A 141 ASN cc_start: 0.8204 (p0) cc_final: 0.7754 (p0) REVERT: A 147 GLU cc_start: 0.8466 (OUTLIER) cc_final: 0.8094 (tm-30) REVERT: A 373 ILE cc_start: 0.7697 (mm) cc_final: 0.7339 (mm) REVERT: A 379 ARG cc_start: 0.8260 (mmt90) cc_final: 0.8060 (mmt90) REVERT: A 436 ILE cc_start: 0.8624 (OUTLIER) cc_final: 0.8331 (mm) REVERT: A 490 ARG cc_start: 0.7392 (OUTLIER) cc_final: 0.7073 (ttp80) outliers start: 11 outliers final: 4 residues processed: 69 average time/residue: 0.6621 time to fit residues: 47.8967 Evaluate side-chains 69 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 62 time to evaluate : 0.226 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 139 HIS Chi-restraints excluded: chain A residue 147 GLU Chi-restraints excluded: chain A residue 207 VAL Chi-restraints excluded: chain A residue 270 ASP Chi-restraints excluded: chain A residue 350 SER Chi-restraints excluded: chain A residue 436 ILE Chi-restraints excluded: chain A residue 490 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 76 random chunks: chunk 61 optimal weight: 5.9990 chunk 16 optimal weight: 3.9990 chunk 26 optimal weight: 7.9990 chunk 6 optimal weight: 5.9990 chunk 51 optimal weight: 0.9990 chunk 70 optimal weight: 0.2980 chunk 32 optimal weight: 1.9990 chunk 58 optimal weight: 7.9990 chunk 64 optimal weight: 0.8980 chunk 5 optimal weight: 0.8980 chunk 15 optimal weight: 1.9990 overall best weight: 1.0184 ------------------------------------------------------------------------------- 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 = 0.3938 r_free = 0.3938 target = 0.178816 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3389 r_free = 0.3389 target = 0.127222 restraints weight = 7072.014| |-----------------------------------------------------------------------------| r_work (start): 0.3361 rms_B_bonded: 2.60 r_work: 0.3051 rms_B_bonded: 3.39 restraints_weight: 0.5000 r_work (final): 0.3051 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8334 moved from start: 0.2250 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 6711 Z= 0.131 Angle : 0.515 7.541 9208 Z= 0.268 Chirality : 0.041 0.145 1021 Planarity : 0.005 0.054 1128 Dihedral : 14.093 174.922 1131 Min Nonbonded Distance : 2.019 Molprobity Statistics. All-atom Clashscore : 4.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.18 % Favored : 96.82 % Rotamer: Outliers : 1.08 % Allowed : 15.15 % Favored : 83.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.80 (0.30), residues: 755 helix: 2.32 (0.36), residues: 214 sheet: 0.52 (0.39), residues: 171 loop : -0.53 (0.31), residues: 370 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG A 509 TYR 0.014 0.001 TYR A 377 PHE 0.010 0.001 PHE A 545 TRP 0.017 0.001 TRP A 140 HIS 0.008 0.001 HIS A 186 Details of bonding type rmsd covalent geometry : bond 0.00317 ( 6711) covalent geometry : angle 0.51497 ( 9208) hydrogen bonds : bond 0.03459 ( 261) hydrogen bonds : angle 4.48477 ( 734) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1510 Ramachandran restraints generated. 755 Oldfield, 0 Emsley, 755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1510 Ramachandran restraints generated. 755 Oldfield, 0 Emsley, 755 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 69 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 62 time to evaluate : 0.189 Fit side-chains revert: symmetry clash REVERT: A 54 LYS cc_start: 0.6626 (mmmm) cc_final: 0.6039 (tttm) REVERT: A 147 GLU cc_start: 0.8477 (OUTLIER) cc_final: 0.8110 (tm-30) REVERT: A 379 ARG cc_start: 0.8274 (mmt90) cc_final: 0.8071 (mmt90) REVERT: A 436 ILE cc_start: 0.8664 (OUTLIER) cc_final: 0.8374 (mm) REVERT: A 490 ARG cc_start: 0.7409 (OUTLIER) cc_final: 0.7094 (ttp80) outliers start: 7 outliers final: 3 residues processed: 66 average time/residue: 0.6821 time to fit residues: 47.1209 Evaluate side-chains 68 residues out of total 647 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 62 time to evaluate : 0.244 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 139 HIS Chi-restraints excluded: chain A residue 147 GLU Chi-restraints excluded: chain A residue 207 VAL Chi-restraints excluded: chain A residue 350 SER Chi-restraints excluded: chain A residue 436 ILE Chi-restraints excluded: chain A residue 490 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 76 random chunks: chunk 36 optimal weight: 3.9990 chunk 44 optimal weight: 3.9990 chunk 72 optimal weight: 0.9990 chunk 42 optimal weight: 3.9990 chunk 14 optimal weight: 1.9990 chunk 15 optimal weight: 0.8980 chunk 3 optimal weight: 2.9990 chunk 9 optimal weight: 5.9990 chunk 0 optimal weight: 4.9990 chunk 21 optimal weight: 5.9990 chunk 18 optimal weight: 1.9990 overall best weight: 1.7788 ------------------------------------------------------------------------------- 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 = 0.3930 r_free = 0.3930 target = 0.177400 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3393 r_free = 0.3393 target = 0.127183 restraints weight = 7050.868| |-----------------------------------------------------------------------------| r_work (start): 0.3365 rms_B_bonded: 2.35 r_work: 0.3024 rms_B_bonded: 3.29 restraints_weight: 0.5000 r_work (final): 0.3024 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8377 moved from start: 0.2219 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.069 6711 Z= 0.190 Angle : 0.573 8.410 9208 Z= 0.295 Chirality : 0.043 0.157 1021 Planarity : 0.005 0.053 1128 Dihedral : 14.204 173.565 1131 Min Nonbonded Distance : 2.009 Molprobity Statistics. All-atom Clashscore : 4.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.58 % Favored : 96.42 % Rotamer: Outliers : 1.39 % Allowed : 15.15 % Favored : 83.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.59 (0.30), residues: 755 helix: 1.99 (0.36), residues: 220 sheet: 0.34 (0.39), residues: 173 loop : -0.56 (0.32), residues: 362 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG A 44 TYR 0.016 0.002 TYR A 377 PHE 0.012 0.001 PHE A 545 TRP 0.020 0.002 TRP A 140 HIS 0.009 0.001 HIS A 186 Details of bonding type rmsd covalent geometry : bond 0.00471 ( 6711) covalent geometry : angle 0.57295 ( 9208) hydrogen bonds : bond 0.04101 ( 261) hydrogen bonds : angle 4.65269 ( 734) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2114.51 seconds wall clock time: 36 minutes 51.20 seconds (2211.20 seconds total)