Starting phenix.real_space_refine on Fri Aug 22 13:23:35 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8erq_28558/08_2025/8erq_28558.cif Found real_map, /net/cci-nas-00/data/ceres_data/8erq_28558/08_2025/8erq_28558.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8erq_28558/08_2025/8erq_28558.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8erq_28558/08_2025/8erq_28558.map" model { file = "/net/cci-nas-00/data/ceres_data/8erq_28558/08_2025/8erq_28558.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8erq_28558/08_2025/8erq_28558.cif" } resolution = 3.3 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= -0.002 sd= 0.049 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 15 5.16 5 C 2040 2.51 5 N 534 2.21 5 O 589 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 22 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 3178 Number of models: 1 Model: "" Number of chains: 4 Chain: "H" Number of atoms: 866 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 866 Classifications: {'peptide': 117} Incomplete info: {'truncation_to_alanine': 20} Link IDs: {'PTRANS': 6, 'TRANS': 110} Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 57 Unresolved non-hydrogen dihedrals: 35 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'ASP:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 6 Chain: "L" Number of atoms: 778 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 778 Classifications: {'peptide': 109} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PTRANS': 5, 'TRANS': 103} Unresolved non-hydrogen bonds: 21 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 18 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 12 Chain: "A" Number of atoms: 1520 Number of conformers: 1 Conformer: "" Number of residues, atoms: 197, 1520 Classifications: {'peptide': 197} Incomplete info: {'truncation_to_alanine': 20} Link IDs: {'PTRANS': 12, 'TRANS': 184} Unresolved non-hydrogen bonds: 65 Unresolved non-hydrogen angles: 83 Unresolved non-hydrogen dihedrals: 53 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ASP:plan': 4, 'ASN:plan1': 3, 'PHE:plan': 2, 'GLN:plan1': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 42 Chain: "A" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 0.87, per 1000 atoms: 0.27 Number of scatterers: 3178 At special positions: 0 Unit cell: (86, 62, 96, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 15 16.00 O 589 8.00 N 534 7.00 C 2040 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=6, symmetry=0 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 97 " distance=2.07 Simple disulfide: pdb=" SG CYS L 23 " - pdb=" SG CYS L 91 " distance=2.04 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.21 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.04 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.03 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.12 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied NAG-ASN " NAG A1301 " - " ASN A 343 " Time building additional restraints: 0.23 Conformation dependent library (CDL) restraints added in 83.4 milliseconds Enol-peptide restraints added in 476.8 nanoseconds 834 Ramachandran restraints generated. 417 Oldfield, 0 Emsley, 417 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 782 Finding SS restraints... Secondary structure from input PDB file: 7 helices and 10 sheets defined 9.2% alpha, 35.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.07 Creating SS restraints... Processing helix chain 'L' and resid 82 through 86 removed outlier: 4.054A pdb=" N GLU L 86 " --> pdb=" O ALA L 83 " (cutoff:3.500A) Processing helix chain 'A' and resid 338 through 343 Processing helix chain 'A' and resid 349 through 353 removed outlier: 3.742A pdb=" N TRP A 353 " --> pdb=" O VAL A 350 " (cutoff:3.500A) Processing helix chain 'A' and resid 366 through 370 removed outlier: 3.897A pdb=" N TYR A 369 " --> pdb=" O SER A 366 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N ASN A 370 " --> pdb=" O VAL A 367 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 366 through 370' Processing helix chain 'A' and resid 405 through 410 removed outlier: 4.648A pdb=" N ARG A 408 " --> pdb=" O ASP A 405 " (cutoff:3.500A) Processing helix chain 'A' and resid 417 through 422 Processing helix chain 'A' and resid 438 through 443 Processing sheet with id=AA1, first strand: chain 'H' and resid 3 through 7 Processing sheet with id=AA2, first strand: chain 'H' and resid 11 through 12 removed outlier: 6.704A pdb=" N VAL H 36 " --> pdb=" O LEU H 52 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N LEU H 52 " --> pdb=" O VAL H 36 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N TRP H 38 " --> pdb=" O LEU H 50 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'H' and resid 11 through 12 Processing sheet with id=AA4, first strand: chain 'L' and resid 10 through 13 removed outlier: 6.583A pdb=" N VAL L 11 " --> pdb=" O THR L 108 " (cutoff:3.500A) removed outlier: 6.327A pdb=" N GLN L 40 " --> pdb=" O LEU L 49 " (cutoff:3.500A) removed outlier: 5.780A pdb=" N LEU L 49 " --> pdb=" O GLN L 40 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'L' and resid 10 through 13 removed outlier: 6.583A pdb=" N VAL L 11 " --> pdb=" O THR L 108 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'L' and resid 19 through 24 Processing sheet with id=AA7, first strand: chain 'A' and resid 354 through 358 removed outlier: 3.848A pdb=" N VAL A 395 " --> pdb=" O ILE A 358 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 361 through 362 removed outlier: 6.736A pdb=" N CYS A 361 " --> pdb=" O CYS A 525 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AB1, first strand: chain 'A' and resid 473 through 474 110 hydrogen bonds defined for protein. 258 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 0.26 Time building geometry restraints manager: 0.33 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 909 1.33 - 1.46: 947 1.46 - 1.59: 1387 1.59 - 1.73: 0 1.73 - 1.86: 18 Bond restraints: 3261 Sorted by residual: bond pdb=" CB ILE H 2 " pdb=" CG1 ILE H 2 " ideal model delta sigma weight residual 1.530 1.588 -0.058 2.00e-02 2.50e+03 8.42e+00 bond pdb=" NE ARG L 64 " pdb=" CZ ARG L 64 " ideal model delta sigma weight residual 1.326 1.357 -0.031 1.10e-02 8.26e+03 7.93e+00 bond pdb=" C5 NAG A1301 " pdb=" O5 NAG A1301 " ideal model delta sigma weight residual 1.413 1.465 -0.052 2.00e-02 2.50e+03 6.73e+00 bond pdb=" CD GLU H 6 " pdb=" OE1 GLU H 6 " ideal model delta sigma weight residual 1.249 1.200 0.049 1.90e-02 2.77e+03 6.60e+00 bond pdb=" CG ASP L 88 " pdb=" OD1 ASP L 88 " ideal model delta sigma weight residual 1.249 1.201 0.048 1.90e-02 2.77e+03 6.39e+00 ... (remaining 3256 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.99: 4387 3.99 - 7.97: 65 7.97 - 11.96: 2 11.96 - 15.95: 0 15.95 - 19.94: 2 Bond angle restraints: 4456 Sorted by residual: angle pdb=" CG1 VAL A 503 " pdb=" CB VAL A 503 " pdb=" CG2 VAL A 503 " ideal model delta sigma weight residual 110.80 130.74 -19.94 2.20e+00 2.07e-01 8.21e+01 angle pdb=" C ARG A 498 " pdb=" N PRO A 499 " pdb=" CA PRO A 499 " ideal model delta sigma weight residual 119.56 127.58 -8.02 1.02e+00 9.61e-01 6.19e+01 angle pdb=" C GLN H 41 " pdb=" N PRO H 42 " pdb=" CA PRO H 42 " ideal model delta sigma weight residual 119.66 124.99 -5.33 7.20e-01 1.93e+00 5.48e+01 angle pdb=" C SER A 383 " pdb=" N PRO A 384 " pdb=" CA PRO A 384 " ideal model delta sigma weight residual 119.56 126.75 -7.19 1.02e+00 9.61e-01 4.97e+01 angle pdb=" C ARG L 57 " pdb=" N PRO L 58 " pdb=" CA PRO L 58 " ideal model delta sigma weight residual 120.03 126.67 -6.64 9.90e-01 1.02e+00 4.50e+01 ... (remaining 4451 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.37: 1818 15.37 - 30.75: 78 30.75 - 46.12: 26 46.12 - 61.50: 8 61.50 - 76.87: 1 Dihedral angle restraints: 1931 sinusoidal: 701 harmonic: 1230 Sorted by residual: dihedral pdb=" CB CYS A 336 " pdb=" SG CYS A 336 " pdb=" SG CYS A 361 " pdb=" CB CYS A 361 " ideal model delta sinusoidal sigma weight residual -86.00 -40.27 -45.73 1 1.00e+01 1.00e-02 2.90e+01 dihedral pdb=" CB CYS A 480 " pdb=" SG CYS A 480 " pdb=" SG CYS A 488 " pdb=" CB CYS A 488 " ideal model delta sinusoidal sigma weight residual 93.00 50.76 42.24 1 1.00e+01 1.00e-02 2.49e+01 dihedral pdb=" CA ALA A 372 " pdb=" C ALA A 372 " pdb=" N PRO A 373 " pdb=" CA PRO A 373 " ideal model delta harmonic sigma weight residual 180.00 157.35 22.65 0 5.00e+00 4.00e-02 2.05e+01 ... (remaining 1928 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.109: 458 0.109 - 0.218: 42 0.218 - 0.327: 1 0.327 - 0.436: 0 0.436 - 0.546: 2 Chirality restraints: 503 Sorted by residual: chirality pdb=" CG LEU A 368 " pdb=" CB LEU A 368 " pdb=" CD1 LEU A 368 " pdb=" CD2 LEU A 368 " both_signs ideal model delta sigma weight residual False -2.59 -2.04 -0.55 2.00e-01 2.50e+01 7.44e+00 chirality pdb=" CB VAL A 503 " pdb=" CA VAL A 503 " pdb=" CG1 VAL A 503 " pdb=" CG2 VAL A 503 " both_signs ideal model delta sigma weight residual False -2.63 -2.11 -0.52 2.00e-01 2.50e+01 6.82e+00 chirality pdb=" C2 NAG A1301 " pdb=" C1 NAG A1301 " pdb=" C3 NAG A1301 " pdb=" N2 NAG A1301 " both_signs ideal model delta sigma weight residual False -2.49 -2.82 0.33 2.00e-01 2.50e+01 2.66e+00 ... (remaining 500 not shown) Planarity restraints: 571 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLU A 516 " 0.011 2.00e-02 2.50e+03 2.30e-02 5.30e+00 pdb=" C GLU A 516 " -0.040 2.00e-02 2.50e+03 pdb=" O GLU A 516 " 0.015 2.00e-02 2.50e+03 pdb=" N LEU A 517 " 0.013 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA SER A 366 " -0.010 2.00e-02 2.50e+03 2.07e-02 4.29e+00 pdb=" C SER A 366 " 0.036 2.00e-02 2.50e+03 pdb=" O SER A 366 " -0.014 2.00e-02 2.50e+03 pdb=" N VAL A 367 " -0.012 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU A 371 " 0.010 2.00e-02 2.50e+03 1.99e-02 3.95e+00 pdb=" C LEU A 371 " -0.034 2.00e-02 2.50e+03 pdb=" O LEU A 371 " 0.013 2.00e-02 2.50e+03 pdb=" N ALA A 372 " 0.011 2.00e-02 2.50e+03 ... (remaining 568 not shown) Histogram of nonbonded interaction distances: 2.27 - 2.79: 768 2.79 - 3.32: 2533 3.32 - 3.85: 5041 3.85 - 4.37: 5896 4.37 - 4.90: 10338 Nonbonded interactions: 24576 Sorted by model distance: nonbonded pdb=" CD1 PHE A 392 " pdb=" CD2 LEU A 517 " model vdw 2.265 3.760 nonbonded pdb=" OD2 ASP H 58 " pdb=" NZ LYS A 444 " model vdw 2.385 3.120 nonbonded pdb=" OG1 THR H 21 " pdb=" NE2 GLN H 79 " model vdw 2.532 3.120 nonbonded pdb=" N ASP A 389 " pdb=" N LEU A 390 " model vdw 2.587 2.560 nonbonded pdb=" O SER A 496 " pdb=" OG SER A 496 " model vdw 2.590 3.040 ... (remaining 24571 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: 12.390 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.040 Check model and map are aligned: 0.010 Set scattering table: 0.010 Process input model: 3.920 Find NCS groups from input model: 0.010 Set up NCS constraints: 0.000 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:0.950 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 17.340 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7290 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 : 0.011 0.176 3268 Z= 0.606 Angle : 1.340 19.937 4471 Z= 0.878 Chirality : 0.072 0.546 503 Planarity : 0.005 0.024 570 Dihedral : 10.042 76.869 1131 Min Nonbonded Distance : 2.265 Molprobity Statistics. All-atom Clashscore : 2.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.84 % Favored : 96.16 % Rotamer: Outliers : 0.95 % Allowed : 1.90 % Favored : 97.15 % 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 aren not related in a simple way. whole: 0.38 (0.42), residues: 417 helix: -4.49 (0.46), residues: 26 sheet: 1.12 (0.43), residues: 146 loop : 0.36 (0.42), residues: 245 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.001 ARG A 493 TYR 0.021 0.004 TYR L 33 PHE 0.021 0.003 PHE A 374 TRP 0.017 0.004 TRP H 109 HIS 0.001 0.000 HIS L 42 Details of bonding type rmsd covalent geometry : bond 0.01044 ( 3261) covalent geometry : angle 1.32032 ( 4456) SS BOND : bond 0.08242 ( 6) SS BOND : angle 4.59009 ( 12) hydrogen bonds : bond 0.17333 ( 103) hydrogen bonds : angle 8.37495 ( 258) link_NAG-ASN : bond 0.05422 ( 1) link_NAG-ASN : angle 2.08408 ( 3) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 834 Ramachandran restraints generated. 417 Oldfield, 0 Emsley, 417 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 834 Ramachandran restraints generated. 417 Oldfield, 0 Emsley, 417 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 77 residues out of total 368 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 74 time to evaluate : 0.110 Fit side-chains REVERT: H 17 THR cc_start: 0.6166 (m) cc_final: 0.5902 (p) outliers start: 3 outliers final: 0 residues processed: 75 average time/residue: 0.0594 time to fit residues: 5.2880 Evaluate side-chains 49 residues out of total 368 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 49 time to evaluate : 0.125 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 24 optimal weight: 0.5980 chunk 26 optimal weight: 0.0050 chunk 2 optimal weight: 0.9990 chunk 16 optimal weight: 0.9980 chunk 32 optimal weight: 0.2980 chunk 31 optimal weight: 0.6980 chunk 25 optimal weight: 0.3980 chunk 19 optimal weight: 0.8980 chunk 30 optimal weight: 0.0980 chunk 22 optimal weight: 0.8980 chunk 37 optimal weight: 0.7980 overall best weight: 0.2794 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 34 ASN L 40 GLN L 41 HIS L 42 HIS A 388 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3955 r_free = 0.3955 target = 0.176932 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3714 r_free = 0.3714 target = 0.153632 restraints weight = 3863.891| |-----------------------------------------------------------------------------| r_work (start): 0.3708 rms_B_bonded: 1.79 r_work: 0.3454 rms_B_bonded: 4.48 restraints_weight: 0.5000 r_work (final): 0.3454 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7967 moved from start: 0.2495 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 3268 Z= 0.142 Angle : 0.616 11.198 4471 Z= 0.314 Chirality : 0.046 0.162 503 Planarity : 0.005 0.045 570 Dihedral : 4.487 21.117 486 Min Nonbonded Distance : 2.538 Molprobity Statistics. All-atom Clashscore : 3.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.64 % Favored : 97.36 % Rotamer: Outliers : 5.06 % Allowed : 8.23 % Favored : 86.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.53 (0.43), residues: 417 helix: -3.93 (0.79), residues: 26 sheet: 1.44 (0.44), residues: 144 loop : 0.25 (0.41), residues: 247 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.001 ARG A 357 TYR 0.012 0.001 TYR L 39 PHE 0.013 0.002 PHE H 24 TRP 0.011 0.001 TRP A 436 HIS 0.002 0.001 HIS H 100 Details of bonding type rmsd covalent geometry : bond 0.00345 ( 3261) covalent geometry : angle 0.61505 ( 4456) SS BOND : bond 0.00148 ( 6) SS BOND : angle 0.79758 ( 12) hydrogen bonds : bond 0.03726 ( 103) hydrogen bonds : angle 6.25061 ( 258) link_NAG-ASN : bond 0.00429 ( 1) link_NAG-ASN : angle 0.81613 ( 3) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 834 Ramachandran restraints generated. 417 Oldfield, 0 Emsley, 417 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 834 Ramachandran restraints generated. 417 Oldfield, 0 Emsley, 417 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 74 residues out of total 368 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 58 time to evaluate : 0.117 Fit side-chains REVERT: H 17 THR cc_start: 0.6326 (m) cc_final: 0.5963 (p) REVERT: A 469 SER cc_start: 0.9005 (m) cc_final: 0.8561 (p) outliers start: 16 outliers final: 9 residues processed: 64 average time/residue: 0.0414 time to fit residues: 3.3448 Evaluate side-chains 65 residues out of total 368 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 56 time to evaluate : 0.098 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 57 ASP Chi-restraints excluded: chain H residue 107 ASP Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 20 THR Chi-restraints excluded: chain A residue 345 THR Chi-restraints excluded: chain A residue 364 ASP Chi-restraints excluded: chain A residue 374 PHE Chi-restraints excluded: chain A residue 468 ILE Chi-restraints excluded: chain A residue 514 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 36 optimal weight: 0.9990 chunk 7 optimal weight: 1.9990 chunk 4 optimal weight: 0.9980 chunk 33 optimal weight: 0.5980 chunk 17 optimal weight: 1.9990 chunk 19 optimal weight: 0.9990 chunk 22 optimal weight: 0.5980 chunk 30 optimal weight: 0.1980 chunk 25 optimal weight: 0.5980 chunk 37 optimal weight: 0.9980 chunk 20 optimal weight: 0.6980 overall best weight: 0.5380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 388 ASN ** A 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 439 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3825 r_free = 0.3825 target = 0.163277 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3568 r_free = 0.3568 target = 0.139569 restraints weight = 3776.893| |-----------------------------------------------------------------------------| r_work (start): 0.3555 rms_B_bonded: 1.79 r_work: 0.3418 rms_B_bonded: 2.62 restraints_weight: 0.5000 r_work: 0.3275 rms_B_bonded: 4.44 restraints_weight: 0.2500 r_work (final): 0.3275 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8119 moved from start: 0.3772 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 3268 Z= 0.208 Angle : 0.653 9.373 4471 Z= 0.330 Chirality : 0.047 0.173 503 Planarity : 0.005 0.049 570 Dihedral : 4.652 20.279 486 Min Nonbonded Distance : 2.518 Molprobity Statistics. All-atom Clashscore : 4.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.32 % Favored : 95.68 % Rotamer: Outliers : 4.43 % Allowed : 9.18 % Favored : 86.39 % 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 aren not related in a simple way. whole: 0.23 (0.42), residues: 417 helix: -3.92 (0.80), residues: 20 sheet: 1.26 (0.45), residues: 144 loop : -0.13 (0.40), residues: 253 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.001 ARG A 357 TYR 0.016 0.002 TYR L 89 PHE 0.015 0.002 PHE A 377 TRP 0.010 0.002 TRP A 436 HIS 0.003 0.001 HIS A 505 Details of bonding type rmsd covalent geometry : bond 0.00508 ( 3261) covalent geometry : angle 0.65283 ( 4456) SS BOND : bond 0.00247 ( 6) SS BOND : angle 0.74442 ( 12) hydrogen bonds : bond 0.04439 ( 103) hydrogen bonds : angle 6.04544 ( 258) link_NAG-ASN : bond 0.00233 ( 1) link_NAG-ASN : angle 1.02084 ( 3) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 834 Ramachandran restraints generated. 417 Oldfield, 0 Emsley, 417 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 834 Ramachandran restraints generated. 417 Oldfield, 0 Emsley, 417 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 60 residues out of total 368 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 46 time to evaluate : 0.087 Fit side-chains REVERT: L 108 THR cc_start: 0.7790 (t) cc_final: 0.7492 (p) outliers start: 14 outliers final: 9 residues processed: 54 average time/residue: 0.0403 time to fit residues: 2.8254 Evaluate side-chains 49 residues out of total 368 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 40 time to evaluate : 0.107 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 18 LEU Chi-restraints excluded: chain H residue 57 ASP Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain A residue 345 THR Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 364 ASP Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 468 ILE Chi-restraints excluded: chain A residue 514 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 34 optimal weight: 0.5980 chunk 14 optimal weight: 0.9980 chunk 4 optimal weight: 0.7980 chunk 19 optimal weight: 0.9980 chunk 32 optimal weight: 0.9980 chunk 15 optimal weight: 0.8980 chunk 21 optimal weight: 0.3980 chunk 27 optimal weight: 0.6980 chunk 17 optimal weight: 1.9990 chunk 18 optimal weight: 0.9990 chunk 24 optimal weight: 0.9980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 40 GLN A 388 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3791 r_free = 0.3791 target = 0.160610 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3536 r_free = 0.3536 target = 0.137566 restraints weight = 3827.385| |-----------------------------------------------------------------------------| r_work (start): 0.3535 rms_B_bonded: 1.73 r_work: 0.3348 rms_B_bonded: 3.27 restraints_weight: 0.5000 r_work (final): 0.3348 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8172 moved from start: 0.4655 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.049 3268 Z= 0.232 Angle : 0.667 10.481 4471 Z= 0.334 Chirality : 0.048 0.141 503 Planarity : 0.005 0.052 570 Dihedral : 4.954 20.352 486 Min Nonbonded Distance : 2.596 Molprobity Statistics. All-atom Clashscore : 4.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.32 % Favored : 95.68 % Rotamer: Outliers : 6.01 % Allowed : 9.49 % Favored : 84.49 % 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 aren not related in a simple way. whole: -0.16 (0.42), residues: 417 helix: -4.17 (0.77), residues: 18 sheet: 0.81 (0.44), residues: 149 loop : -0.33 (0.41), residues: 250 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG H 60 TYR 0.015 0.002 TYR L 89 PHE 0.017 0.002 PHE A 377 TRP 0.011 0.002 TRP H 109 HIS 0.003 0.001 HIS A 505 Details of bonding type rmsd covalent geometry : bond 0.00571 ( 3261) covalent geometry : angle 0.66633 ( 4456) SS BOND : bond 0.00245 ( 6) SS BOND : angle 0.70536 ( 12) hydrogen bonds : bond 0.04430 ( 103) hydrogen bonds : angle 6.11659 ( 258) link_NAG-ASN : bond 0.00141 ( 1) link_NAG-ASN : angle 1.21222 ( 3) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 834 Ramachandran restraints generated. 417 Oldfield, 0 Emsley, 417 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 834 Ramachandran restraints generated. 417 Oldfield, 0 Emsley, 417 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 65 residues out of total 368 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 46 time to evaluate : 0.127 Fit side-chains outliers start: 19 outliers final: 13 residues processed: 57 average time/residue: 0.0710 time to fit residues: 4.9928 Evaluate side-chains 55 residues out of total 368 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 42 time to evaluate : 0.079 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 21 THR Chi-restraints excluded: chain H residue 57 ASP Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 108 THR Chi-restraints excluded: chain L residue 110 LEU Chi-restraints excluded: chain A residue 345 THR Chi-restraints excluded: chain A residue 356 LYS Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 364 ASP Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 468 ILE Chi-restraints excluded: chain A residue 514 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 33 optimal weight: 0.5980 chunk 19 optimal weight: 0.5980 chunk 31 optimal weight: 0.5980 chunk 12 optimal weight: 0.8980 chunk 3 optimal weight: 0.9980 chunk 2 optimal weight: 0.9990 chunk 17 optimal weight: 0.4980 chunk 22 optimal weight: 0.9980 chunk 10 optimal weight: 0.5980 chunk 39 optimal weight: 0.0980 chunk 37 optimal weight: 0.9980 overall best weight: 0.4780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 388 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3804 r_free = 0.3804 target = 0.161558 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3550 r_free = 0.3550 target = 0.138457 restraints weight = 3783.864| |-----------------------------------------------------------------------------| r_work (start): 0.3556 rms_B_bonded: 1.74 r_work: 0.3417 rms_B_bonded: 2.61 restraints_weight: 0.5000 r_work: 0.3272 rms_B_bonded: 4.46 restraints_weight: 0.2500 r_work (final): 0.3272 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8174 moved from start: 0.4803 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 3268 Z= 0.172 Angle : 0.597 9.211 4471 Z= 0.298 Chirality : 0.046 0.151 503 Planarity : 0.005 0.053 570 Dihedral : 4.689 21.165 486 Min Nonbonded Distance : 2.608 Molprobity Statistics. All-atom Clashscore : 3.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.08 % Favored : 95.92 % Rotamer: Outliers : 4.75 % Allowed : 12.34 % Favored : 82.91 % 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 aren not related in a simple way. whole: -0.20 (0.42), residues: 417 helix: -4.62 (0.69), residues: 12 sheet: 1.06 (0.44), residues: 143 loop : -0.61 (0.39), residues: 262 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 357 TYR 0.010 0.001 TYR L 89 PHE 0.011 0.002 PHE A 377 TRP 0.010 0.001 TRP A 436 HIS 0.001 0.001 HIS L 42 Details of bonding type rmsd covalent geometry : bond 0.00424 ( 3261) covalent geometry : angle 0.59681 ( 4456) SS BOND : bond 0.00212 ( 6) SS BOND : angle 0.56970 ( 12) hydrogen bonds : bond 0.03875 ( 103) hydrogen bonds : angle 5.99353 ( 258) link_NAG-ASN : bond 0.00164 ( 1) link_NAG-ASN : angle 1.07447 ( 3) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 834 Ramachandran restraints generated. 417 Oldfield, 0 Emsley, 417 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 834 Ramachandran restraints generated. 417 Oldfield, 0 Emsley, 417 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 60 residues out of total 368 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 45 time to evaluate : 0.091 Fit side-chains REVERT: L 98 SER cc_start: 0.9040 (p) cc_final: 0.8834 (t) REVERT: A 468 ILE cc_start: 0.8371 (OUTLIER) cc_final: 0.7794 (pt) outliers start: 15 outliers final: 11 residues processed: 54 average time/residue: 0.0662 time to fit residues: 4.2481 Evaluate side-chains 54 residues out of total 368 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 42 time to evaluate : 0.138 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 21 THR Chi-restraints excluded: chain H residue 57 ASP Chi-restraints excluded: chain H residue 94 THR Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 110 LEU Chi-restraints excluded: chain A residue 345 THR Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 364 ASP Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 468 ILE Chi-restraints excluded: chain A residue 514 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 16 optimal weight: 0.2980 chunk 36 optimal weight: 0.9980 chunk 22 optimal weight: 1.9990 chunk 11 optimal weight: 0.1980 chunk 24 optimal weight: 0.0770 chunk 0 optimal weight: 1.9990 chunk 9 optimal weight: 0.6980 chunk 6 optimal weight: 0.7980 chunk 2 optimal weight: 0.5980 chunk 30 optimal weight: 0.7980 chunk 1 optimal weight: 1.9990 overall best weight: 0.3738 ------------------------------------------------------------------------------- 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 = 0.3793 r_free = 0.3793 target = 0.160048 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3532 r_free = 0.3532 target = 0.136612 restraints weight = 3796.420| |-----------------------------------------------------------------------------| r_work (start): 0.3339 rms_B_bonded: 1.78 r_work: 0.3234 rms_B_bonded: 2.35 restraints_weight: 0.5000 r_work: 0.3092 rms_B_bonded: 3.99 restraints_weight: 0.2500 r_work (final): 0.3092 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8126 moved from start: 0.4950 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 3268 Z= 0.141 Angle : 0.572 8.272 4471 Z= 0.283 Chirality : 0.046 0.136 503 Planarity : 0.005 0.052 570 Dihedral : 4.485 20.980 486 Min Nonbonded Distance : 2.608 Molprobity Statistics. All-atom Clashscore : 3.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.08 % Favored : 95.92 % Rotamer: Outliers : 4.43 % Allowed : 12.97 % Favored : 82.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.10 (0.42), residues: 417 helix: -4.17 (1.46), residues: 6 sheet: 1.02 (0.44), residues: 144 loop : -0.60 (0.39), residues: 267 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 357 TYR 0.012 0.001 TYR L 94 PHE 0.009 0.001 PHE A 456 TRP 0.008 0.001 TRP A 436 HIS 0.001 0.001 HIS A 505 Details of bonding type rmsd covalent geometry : bond 0.00343 ( 3261) covalent geometry : angle 0.57185 ( 4456) SS BOND : bond 0.00187 ( 6) SS BOND : angle 0.49423 ( 12) hydrogen bonds : bond 0.03594 ( 103) hydrogen bonds : angle 5.82315 ( 258) link_NAG-ASN : bond 0.00171 ( 1) link_NAG-ASN : angle 1.07848 ( 3) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 834 Ramachandran restraints generated. 417 Oldfield, 0 Emsley, 417 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 834 Ramachandran restraints generated. 417 Oldfield, 0 Emsley, 417 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 54 residues out of total 368 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 40 time to evaluate : 0.081 Fit side-chains REVERT: A 468 ILE cc_start: 0.8310 (OUTLIER) cc_final: 0.7701 (pt) outliers start: 14 outliers final: 10 residues processed: 48 average time/residue: 0.0430 time to fit residues: 2.6329 Evaluate side-chains 50 residues out of total 368 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 39 time to evaluate : 0.110 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 18 LEU Chi-restraints excluded: chain H residue 57 ASP Chi-restraints excluded: chain H residue 117 VAL Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 110 LEU Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 364 ASP Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 468 ILE Chi-restraints excluded: chain A residue 514 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 30 optimal weight: 0.8980 chunk 2 optimal weight: 0.6980 chunk 21 optimal weight: 0.6980 chunk 37 optimal weight: 0.9990 chunk 31 optimal weight: 0.7980 chunk 22 optimal weight: 0.9980 chunk 16 optimal weight: 0.9990 chunk 39 optimal weight: 0.4980 chunk 19 optimal weight: 1.9990 chunk 28 optimal weight: 0.2980 chunk 36 optimal weight: 0.9980 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 388 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3765 r_free = 0.3765 target = 0.157254 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3501 r_free = 0.3501 target = 0.133808 restraints weight = 3884.461| |-----------------------------------------------------------------------------| r_work (start): 0.3500 rms_B_bonded: 1.78 r_work: 0.3369 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.3229 rms_B_bonded: 4.36 restraints_weight: 0.2500 r_work (final): 0.3229 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8191 moved from start: 0.5093 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.041 3268 Z= 0.203 Angle : 0.619 10.230 4471 Z= 0.306 Chirality : 0.047 0.137 503 Planarity : 0.005 0.053 570 Dihedral : 4.743 21.966 486 Min Nonbonded Distance : 2.602 Molprobity Statistics. All-atom Clashscore : 3.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.52 % Favored : 94.48 % Rotamer: Outliers : 4.75 % Allowed : 12.97 % Favored : 82.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.26 (0.42), residues: 417 helix: -4.26 (1.37), residues: 6 sheet: 0.98 (0.44), residues: 144 loop : -0.76 (0.39), residues: 267 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG A 357 TYR 0.011 0.002 TYR L 89 PHE 0.012 0.002 PHE A 377 TRP 0.009 0.002 TRP A 436 HIS 0.002 0.001 HIS A 505 Details of bonding type rmsd covalent geometry : bond 0.00501 ( 3261) covalent geometry : angle 0.61888 ( 4456) SS BOND : bond 0.00217 ( 6) SS BOND : angle 0.54745 ( 12) hydrogen bonds : bond 0.03998 ( 103) hydrogen bonds : angle 5.97179 ( 258) link_NAG-ASN : bond 0.00146 ( 1) link_NAG-ASN : angle 1.26007 ( 3) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 834 Ramachandran restraints generated. 417 Oldfield, 0 Emsley, 417 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 834 Ramachandran restraints generated. 417 Oldfield, 0 Emsley, 417 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 55 residues out of total 368 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 40 time to evaluate : 0.094 Fit side-chains REVERT: A 386 LYS cc_start: 0.8251 (mttt) cc_final: 0.6557 (pttt) REVERT: A 468 ILE cc_start: 0.8368 (OUTLIER) cc_final: 0.7776 (pt) outliers start: 15 outliers final: 14 residues processed: 48 average time/residue: 0.0444 time to fit residues: 2.7101 Evaluate side-chains 53 residues out of total 368 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 38 time to evaluate : 0.082 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 18 LEU Chi-restraints excluded: chain H residue 21 THR Chi-restraints excluded: chain H residue 57 ASP Chi-restraints excluded: chain H residue 94 THR Chi-restraints excluded: chain H residue 117 VAL Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 108 THR Chi-restraints excluded: chain L residue 110 LEU Chi-restraints excluded: chain A residue 356 LYS Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 364 ASP Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 468 ILE Chi-restraints excluded: chain A residue 514 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 29 optimal weight: 0.9980 chunk 10 optimal weight: 0.4980 chunk 15 optimal weight: 0.9990 chunk 30 optimal weight: 0.1980 chunk 16 optimal weight: 0.1980 chunk 31 optimal weight: 0.5980 chunk 7 optimal weight: 0.6980 chunk 25 optimal weight: 0.2980 chunk 11 optimal weight: 0.0770 chunk 20 optimal weight: 0.0980 chunk 36 optimal weight: 0.3980 overall best weight: 0.1738 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 388 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3768 r_free = 0.3768 target = 0.157885 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3490 r_free = 0.3490 target = 0.132845 restraints weight = 3838.800| |-----------------------------------------------------------------------------| r_work (start): 0.3387 rms_B_bonded: 1.96 r_work: 0.3267 rms_B_bonded: 2.66 restraints_weight: 0.5000 r_work: 0.3121 rms_B_bonded: 4.51 restraints_weight: 0.2500 r_work (final): 0.3121 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8096 moved from start: 0.5101 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.017 3268 Z= 0.092 Angle : 0.512 6.022 4471 Z= 0.257 Chirality : 0.044 0.138 503 Planarity : 0.004 0.052 570 Dihedral : 4.235 20.897 486 Min Nonbonded Distance : 2.610 Molprobity Statistics. All-atom Clashscore : 3.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.64 % Favored : 97.36 % Rotamer: Outliers : 4.11 % Allowed : 13.92 % Favored : 81.96 % 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 aren not related in a simple way. whole: -0.18 (0.42), residues: 417 helix: -4.30 (0.82), residues: 12 sheet: 1.11 (0.45), residues: 144 loop : -0.64 (0.39), residues: 261 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 357 TYR 0.008 0.001 TYR L 39 PHE 0.007 0.001 PHE A 374 TRP 0.009 0.001 TRP A 436 HIS 0.001 0.000 HIS A 505 Details of bonding type rmsd covalent geometry : bond 0.00209 ( 3261) covalent geometry : angle 0.51174 ( 4456) SS BOND : bond 0.00183 ( 6) SS BOND : angle 0.48644 ( 12) hydrogen bonds : bond 0.03068 ( 103) hydrogen bonds : angle 5.64183 ( 258) link_NAG-ASN : bond 0.00197 ( 1) link_NAG-ASN : angle 0.95728 ( 3) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 834 Ramachandran restraints generated. 417 Oldfield, 0 Emsley, 417 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 834 Ramachandran restraints generated. 417 Oldfield, 0 Emsley, 417 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 54 residues out of total 368 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 41 time to evaluate : 0.099 Fit side-chains REVERT: H 61 TYR cc_start: 0.9021 (m-80) cc_final: 0.8811 (m-80) REVERT: A 468 ILE cc_start: 0.8267 (OUTLIER) cc_final: 0.7658 (pt) outliers start: 13 outliers final: 9 residues processed: 48 average time/residue: 0.0542 time to fit residues: 3.2284 Evaluate side-chains 49 residues out of total 368 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 39 time to evaluate : 0.088 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 57 ASP Chi-restraints excluded: chain H residue 94 THR Chi-restraints excluded: chain H residue 117 VAL Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 364 ASP Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 468 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 19 optimal weight: 1.9990 chunk 29 optimal weight: 0.9990 chunk 17 optimal weight: 0.7980 chunk 34 optimal weight: 0.9990 chunk 12 optimal weight: 0.9980 chunk 32 optimal weight: 0.9980 chunk 11 optimal weight: 0.6980 chunk 13 optimal weight: 0.6980 chunk 21 optimal weight: 0.7980 chunk 3 optimal weight: 1.9990 chunk 6 optimal weight: 0.9990 overall best weight: 0.7980 ------------------------------------------------------------------------------- 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 = 0.3744 r_free = 0.3744 target = 0.155669 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3472 r_free = 0.3472 target = 0.131574 restraints weight = 3894.239| |-----------------------------------------------------------------------------| r_work (start): 0.3327 rms_B_bonded: 1.84 r_work: 0.3214 rms_B_bonded: 2.49 restraints_weight: 0.5000 r_work: 0.3068 rms_B_bonded: 4.27 restraints_weight: 0.2500 r_work (final): 0.3068 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8219 moved from start: 0.5244 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.050 3268 Z= 0.264 Angle : 0.666 11.475 4471 Z= 0.329 Chirality : 0.048 0.137 503 Planarity : 0.005 0.054 570 Dihedral : 4.882 21.722 486 Min Nonbonded Distance : 2.600 Molprobity Statistics. All-atom Clashscore : 3.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.52 % Favored : 94.48 % Rotamer: Outliers : 4.43 % Allowed : 14.56 % Favored : 81.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.47 (0.42), residues: 417 helix: -4.54 (0.68), residues: 12 sheet: 1.22 (0.45), residues: 140 loop : -1.02 (0.38), residues: 265 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG H 60 TYR 0.012 0.002 TYR L 89 PHE 0.016 0.002 PHE A 429 TRP 0.011 0.002 TRP H 109 HIS 0.002 0.001 HIS A 505 Details of bonding type rmsd covalent geometry : bond 0.00652 ( 3261) covalent geometry : angle 0.66513 ( 4456) SS BOND : bond 0.00265 ( 6) SS BOND : angle 0.59903 ( 12) hydrogen bonds : bond 0.04251 ( 103) hydrogen bonds : angle 6.07567 ( 258) link_NAG-ASN : bond 0.00106 ( 1) link_NAG-ASN : angle 1.40238 ( 3) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 834 Ramachandran restraints generated. 417 Oldfield, 0 Emsley, 417 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 834 Ramachandran restraints generated. 417 Oldfield, 0 Emsley, 417 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 53 residues out of total 368 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 39 time to evaluate : 0.076 Fit side-chains REVERT: A 386 LYS cc_start: 0.8243 (mttt) cc_final: 0.6541 (pttt) REVERT: A 468 ILE cc_start: 0.8342 (OUTLIER) cc_final: 0.7809 (pt) outliers start: 14 outliers final: 13 residues processed: 47 average time/residue: 0.0415 time to fit residues: 2.5569 Evaluate side-chains 53 residues out of total 368 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 39 time to evaluate : 0.115 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 21 THR Chi-restraints excluded: chain H residue 57 ASP Chi-restraints excluded: chain H residue 94 THR Chi-restraints excluded: chain H residue 117 VAL Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 110 LEU Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 356 LYS Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 364 ASP Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 468 ILE Chi-restraints excluded: chain A residue 514 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 8 optimal weight: 0.7980 chunk 19 optimal weight: 0.9980 chunk 20 optimal weight: 0.4980 chunk 33 optimal weight: 0.9980 chunk 14 optimal weight: 0.2980 chunk 18 optimal weight: 1.9990 chunk 17 optimal weight: 0.8980 chunk 6 optimal weight: 0.9990 chunk 38 optimal weight: 0.6980 chunk 21 optimal weight: 0.1980 chunk 32 optimal weight: 0.3980 overall best weight: 0.4180 ------------------------------------------------------------------------------- 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 = 0.3747 r_free = 0.3747 target = 0.155749 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3468 r_free = 0.3468 target = 0.131280 restraints weight = 3804.941| |-----------------------------------------------------------------------------| r_work (start): 0.3379 rms_B_bonded: 1.92 r_work: 0.3262 rms_B_bonded: 2.62 restraints_weight: 0.5000 r_work: 0.3114 rms_B_bonded: 4.44 restraints_weight: 0.2500 r_work (final): 0.3114 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8154 moved from start: 0.5235 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 3268 Z= 0.153 Angle : 0.570 9.159 4471 Z= 0.284 Chirality : 0.045 0.138 503 Planarity : 0.005 0.054 570 Dihedral : 4.631 22.112 486 Min Nonbonded Distance : 2.610 Molprobity Statistics. All-atom Clashscore : 3.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.60 % Favored : 96.40 % Rotamer: Outliers : 4.43 % Allowed : 14.56 % Favored : 81.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.50 (0.42), residues: 417 helix: -4.45 (0.73), residues: 12 sheet: 1.03 (0.45), residues: 145 loop : -0.98 (0.38), residues: 260 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 357 TYR 0.009 0.001 TYR L 39 PHE 0.009 0.002 PHE A 377 TRP 0.008 0.001 TRP A 436 HIS 0.001 0.001 HIS A 505 Details of bonding type rmsd covalent geometry : bond 0.00373 ( 3261) covalent geometry : angle 0.56955 ( 4456) SS BOND : bond 0.00198 ( 6) SS BOND : angle 0.48064 ( 12) hydrogen bonds : bond 0.03648 ( 103) hydrogen bonds : angle 5.86071 ( 258) link_NAG-ASN : bond 0.00160 ( 1) link_NAG-ASN : angle 1.22686 ( 3) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 834 Ramachandran restraints generated. 417 Oldfield, 0 Emsley, 417 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 834 Ramachandran restraints generated. 417 Oldfield, 0 Emsley, 417 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 54 residues out of total 368 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 40 time to evaluate : 0.139 Fit side-chains REVERT: A 386 LYS cc_start: 0.8164 (mttt) cc_final: 0.6447 (pttt) REVERT: A 468 ILE cc_start: 0.8343 (OUTLIER) cc_final: 0.7786 (pt) outliers start: 14 outliers final: 13 residues processed: 48 average time/residue: 0.0617 time to fit residues: 3.7658 Evaluate side-chains 54 residues out of total 368 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 40 time to evaluate : 0.116 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 21 THR Chi-restraints excluded: chain H residue 57 ASP Chi-restraints excluded: chain H residue 94 THR Chi-restraints excluded: chain H residue 117 VAL Chi-restraints excluded: chain L residue 19 ILE Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 110 LEU Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 356 LYS Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 364 ASP Chi-restraints excluded: chain A residue 430 THR Chi-restraints excluded: chain A residue 468 ILE Chi-restraints excluded: chain A residue 514 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 23 optimal weight: 0.5980 chunk 32 optimal weight: 0.9990 chunk 38 optimal weight: 0.7980 chunk 4 optimal weight: 0.0570 chunk 27 optimal weight: 0.8980 chunk 22 optimal weight: 0.0870 chunk 36 optimal weight: 0.8980 chunk 13 optimal weight: 2.9990 chunk 35 optimal weight: 0.7980 chunk 16 optimal weight: 0.9990 chunk 15 optimal weight: 0.0020 overall best weight: 0.3084 ------------------------------------------------------------------------------- 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 = 0.3762 r_free = 0.3762 target = 0.157171 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3480 r_free = 0.3480 target = 0.132489 restraints weight = 3889.050| |-----------------------------------------------------------------------------| r_work (start): 0.3482 rms_B_bonded: 1.97 r_work: 0.3343 rms_B_bonded: 2.84 restraints_weight: 0.5000 r_work: 0.3196 rms_B_bonded: 4.77 restraints_weight: 0.2500 r_work (final): 0.3196 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8153 moved from start: 0.5250 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 3268 Z= 0.120 Angle : 0.533 7.546 4471 Z= 0.267 Chirality : 0.044 0.136 503 Planarity : 0.004 0.054 570 Dihedral : 4.417 21.234 486 Min Nonbonded Distance : 2.612 Molprobity Statistics. All-atom Clashscore : 3.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.84 % Favored : 96.16 % Rotamer: Outliers : 4.11 % Allowed : 15.19 % Favored : 80.70 % 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 aren not related in a simple way. whole: -0.42 (0.42), residues: 417 helix: -4.39 (0.78), residues: 12 sheet: 1.08 (0.45), residues: 146 loop : -0.93 (0.39), residues: 259 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 357 TYR 0.009 0.001 TYR L 39 PHE 0.008 0.001 PHE H 24 TRP 0.008 0.001 TRP A 436 HIS 0.001 0.001 HIS A 505 Details of bonding type rmsd covalent geometry : bond 0.00288 ( 3261) covalent geometry : angle 0.53288 ( 4456) SS BOND : bond 0.00171 ( 6) SS BOND : angle 0.45214 ( 12) hydrogen bonds : bond 0.03330 ( 103) hydrogen bonds : angle 5.72220 ( 258) link_NAG-ASN : bond 0.00174 ( 1) link_NAG-ASN : angle 1.18178 ( 3) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1020.86 seconds wall clock time: 18 minutes 10.86 seconds (1090.86 seconds total)