Starting phenix.real_space_refine on Thu Nov 14 08:32:20 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8idn_35369/11_2024/8idn_35369.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8idn_35369/11_2024/8idn_35369.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.35 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8idn_35369/11_2024/8idn_35369.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8idn_35369/11_2024/8idn_35369.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8idn_35369/11_2024/8idn_35369.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8idn_35369/11_2024/8idn_35369.cif" } resolution = 3.35 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.044 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 2169 atoms to isotropic. 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 14 5.16 5 C 2092 2.51 5 N 542 2.21 5 O 644 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 7 residue(s): 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5513/modules/chem_data/mon_lib" Total number of atoms: 3292 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 1544 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1544 Classifications: {'peptide': 195} Link IDs: {'PTRANS': 11, 'TRANS': 183} Chain: "H" Number of atoms: 895 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 895 Classifications: {'peptide': 116} Link IDs: {'PTRANS': 4, 'TRANS': 111} Chain: "L" Number of atoms: 803 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 803 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 4, 'TRANS': 103} Chain: "B" Number of atoms: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 50 Unusual residues: {'BMA': 1, 'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Time building chain proxies: 2.32, per 1000 atoms: 0.70 Number of scatterers: 3292 At special positions: 0 Unit cell: (68.34, 73.7, 87.77, 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 14 16.00 O 644 8.00 N 542 7.00 C 2092 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=6, symmetry=0 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.03 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=2.03 Simple disulfide: pdb=" SG CYS H 41 " - pdb=" SG CYS H 114 " distance=2.03 Simple disulfide: pdb=" SG CYS L 41 " - pdb=" SG CYS L 109 " distance=2.03 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 ALPHA1-3 " BMA B 3 " - " MAN B 4 " BETA1-4 " NAG B 1 " - " NAG B 2 " " NAG B 2 " - " BMA B 3 " NAG-ASN " NAG B 1 " - " ASN H 79 " Time building additional restraints: 1.03 Conformation dependent library (CDL) restraints added in 394.6 milliseconds 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 760 Finding SS restraints... Secondary structure from input PDB file: 7 helices and 8 sheets defined 11.2% alpha, 33.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.43 Creating SS restraints... Processing helix chain 'A' and resid 338 through 343 Processing helix chain 'A' and resid 364 through 372 removed outlier: 4.214A pdb=" N LEU A 368 " --> pdb=" O ASP A 364 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N ALA A 372 " --> pdb=" O LEU A 368 " (cutoff:3.500A) Processing helix chain 'A' and resid 403 through 411 removed outlier: 4.217A pdb=" N ARG A 408 " --> pdb=" O ASP A 405 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ALA A 411 " --> pdb=" O ARG A 408 " (cutoff:3.500A) Processing helix chain 'A' and resid 416 through 422 Processing helix chain 'A' and resid 438 through 443 removed outlier: 3.628A pdb=" N ASP A 442 " --> pdb=" O SER A 438 " (cutoff:3.500A) Processing helix chain 'H' and resid 79 through 83 removed outlier: 3.871A pdb=" N LYS H 83 " --> pdb=" O SER H 80 " (cutoff:3.500A) Processing helix chain 'L' and resid 49 through 53 Processing sheet with id=AA1, first strand: chain 'A' and resid 354 through 358 removed outlier: 3.780A pdb=" N ASN A 354 " --> pdb=" O SER A 399 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N GLY A 431 " --> pdb=" O TYR A 380 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N TYR A 380 " --> pdb=" O GLY A 431 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N VAL A 433 " --> pdb=" O LYS A 378 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N LYS A 378 " --> pdb=" O VAL A 433 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AA3, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AA4, first strand: chain 'H' and resid 22 through 26 removed outlier: 3.746A pdb=" N GLN H 22 " --> pdb=" O SER H 44 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N THR H 40 " --> pdb=" O SER H 26 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'H' and resid 30 through 31 removed outlier: 7.117A pdb=" N VAL H 53 " --> pdb=" O MET H 69 " (cutoff:3.500A) removed outlier: 4.877A pdb=" N MET H 69 " --> pdb=" O VAL H 53 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N TRP H 55 " --> pdb=" O LEU H 67 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'L' and resid 23 through 24 Processing sheet with id=AA7, first strand: chain 'L' and resid 28 through 31 removed outlier: 3.515A pdb=" N THR L 126 " --> pdb=" O LEU L 29 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ILE L 106 " --> pdb=" O GLU L 59 " (cutoff:3.500A) removed outlier: 6.669A pdb=" N TRP L 56 " --> pdb=" O LEU L 68 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'L' and resid 28 through 31 removed outlier: 3.515A pdb=" N THR L 126 " --> pdb=" O LEU L 29 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N TYR L 113 " --> pdb=" O HIS L 116 " (cutoff:3.500A) 114 hydrogen bonds defined for protein. 264 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 0.90 Time building geometry restraints manager: 1.08 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.35: 1043 1.35 - 1.47: 913 1.47 - 1.59: 1401 1.59 - 1.71: 0 1.71 - 1.84: 16 Bond restraints: 3373 Sorted by residual: bond pdb=" C1 BMA B 3 " pdb=" C2 BMA B 3 " ideal model delta sigma weight residual 1.519 1.556 -0.037 2.00e-02 2.50e+03 3.35e+00 bond pdb=" C1 NAG B 2 " pdb=" O5 NAG B 2 " ideal model delta sigma weight residual 1.406 1.431 -0.025 2.00e-02 2.50e+03 1.56e+00 bond pdb=" C5 MAN B 4 " pdb=" O5 MAN B 4 " ideal model delta sigma weight residual 1.418 1.443 -0.025 2.00e-02 2.50e+03 1.51e+00 bond pdb=" C5 NAG B 2 " pdb=" O5 NAG B 2 " ideal model delta sigma weight residual 1.413 1.436 -0.023 2.00e-02 2.50e+03 1.27e+00 bond pdb=" C5 NAG B 1 " pdb=" O5 NAG B 1 " ideal model delta sigma weight residual 1.413 1.434 -0.021 2.00e-02 2.50e+03 1.13e+00 ... (remaining 3368 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.33: 4459 1.33 - 2.65: 92 2.65 - 3.98: 29 3.98 - 5.31: 10 5.31 - 6.64: 5 Bond angle restraints: 4595 Sorted by residual: angle pdb=" C ALA L 71 " pdb=" N THR L 72 " pdb=" CA THR L 72 " ideal model delta sigma weight residual 121.54 127.51 -5.97 1.91e+00 2.74e-01 9.77e+00 angle pdb=" C3 BMA B 3 " pdb=" C2 BMA B 3 " pdb=" O2 BMA B 3 " ideal model delta sigma weight residual 112.95 106.31 6.64 3.00e+00 1.11e-01 4.89e+00 angle pdb=" CG1 ILE H 49 " pdb=" CB ILE H 49 " pdb=" CG2 ILE H 49 " ideal model delta sigma weight residual 110.70 104.21 6.49 3.00e+00 1.11e-01 4.69e+00 angle pdb=" C3 MAN B 4 " pdb=" C2 MAN B 4 " pdb=" O2 MAN B 4 " ideal model delta sigma weight residual 111.77 105.60 6.17 3.00e+00 1.11e-01 4.23e+00 angle pdb=" C4 BMA B 3 " pdb=" C5 BMA B 3 " pdb=" O5 BMA B 3 " ideal model delta sigma weight residual 113.24 107.33 5.91 3.00e+00 1.11e-01 3.88e+00 ... (remaining 4590 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 22.23: 1889 22.23 - 44.46: 111 44.46 - 66.68: 9 66.68 - 88.91: 8 88.91 - 111.14: 4 Dihedral angle restraints: 2021 sinusoidal: 821 harmonic: 1200 Sorted by residual: dihedral pdb=" CB CYS A 379 " pdb=" SG CYS A 379 " pdb=" SG CYS A 432 " pdb=" CB CYS A 432 " ideal model delta sinusoidal sigma weight residual 93.00 49.97 43.03 1 1.00e+01 1.00e-02 2.58e+01 dihedral pdb=" O4 BMA B 3 " pdb=" C4 BMA B 3 " pdb=" C5 BMA B 3 " pdb=" O5 BMA B 3 " ideal model delta sinusoidal sigma weight residual 288.71 177.57 111.14 1 3.00e+01 1.11e-03 1.45e+01 dihedral pdb=" C3 BMA B 3 " pdb=" C4 BMA B 3 " pdb=" C5 BMA B 3 " pdb=" O5 BMA B 3 " ideal model delta sinusoidal sigma weight residual 47.62 -61.70 109.32 1 3.00e+01 1.11e-03 1.42e+01 ... (remaining 2018 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.053: 421 0.053 - 0.106: 80 0.106 - 0.159: 15 0.159 - 0.212: 0 0.212 - 0.265: 3 Chirality restraints: 519 Sorted by residual: chirality pdb=" C5 BMA B 3 " pdb=" C4 BMA B 3 " pdb=" C6 BMA B 3 " pdb=" O5 BMA B 3 " both_signs ideal model delta sigma weight residual False -2.27 -2.54 0.26 2.00e-01 2.50e+01 1.75e+00 chirality pdb=" CB ILE H 49 " pdb=" CA ILE H 49 " pdb=" CG1 ILE H 49 " pdb=" CG2 ILE H 49 " both_signs ideal model delta sigma weight residual False 2.64 2.87 -0.22 2.00e-01 2.50e+01 1.25e+00 chirality pdb=" C1 NAG B 1 " pdb=" ND2 ASN H 79 " pdb=" C2 NAG B 1 " pdb=" O5 NAG B 1 " both_signs ideal model delta sigma weight residual False -2.40 -2.19 -0.21 2.00e-01 2.50e+01 1.13e+00 ... (remaining 516 not shown) Planarity restraints: 585 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LYS A 462 " 0.024 5.00e-02 4.00e+02 3.64e-02 2.12e+00 pdb=" N PRO A 463 " -0.063 5.00e-02 4.00e+02 pdb=" CA PRO A 463 " 0.019 5.00e-02 4.00e+02 pdb=" CD PRO A 463 " 0.020 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS L 60 " -0.015 5.00e-02 4.00e+02 2.31e-02 8.55e-01 pdb=" N PRO L 61 " 0.040 5.00e-02 4.00e+02 pdb=" CA PRO L 61 " -0.012 5.00e-02 4.00e+02 pdb=" CD PRO L 61 " -0.013 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB PHE A 347 " 0.006 2.00e-02 2.50e+03 6.94e-03 8.42e-01 pdb=" CG PHE A 347 " -0.016 2.00e-02 2.50e+03 pdb=" CD1 PHE A 347 " 0.005 2.00e-02 2.50e+03 pdb=" CD2 PHE A 347 " 0.005 2.00e-02 2.50e+03 pdb=" CE1 PHE A 347 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 PHE A 347 " -0.000 2.00e-02 2.50e+03 pdb=" CZ PHE A 347 " 0.001 2.00e-02 2.50e+03 ... (remaining 582 not shown) Histogram of nonbonded interaction distances: 2.12 - 2.68: 55 2.68 - 3.23: 2959 3.23 - 3.79: 4611 3.79 - 4.34: 6491 4.34 - 4.90: 10839 Nonbonded interactions: 24955 Sorted by model distance: nonbonded pdb=" O TYR H 120 " pdb=" OG SER L 74 " model vdw 2.120 3.040 nonbonded pdb=" O ASN A 439 " pdb=" OG SER A 443 " model vdw 2.153 3.040 nonbonded pdb=" O ALA L 71 " pdb=" OG1 THR L 72 " model vdw 2.240 3.040 nonbonded pdb=" OH TYR A 453 " pdb=" OE1 GLN A 493 " model vdw 2.262 3.040 nonbonded pdb=" O TRP A 353 " pdb=" NH2 ARG A 466 " model vdw 2.321 3.120 ... (remaining 24950 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: 2.680 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: 0.000 Check model and map are aligned: 0.000 Set scattering table: 2.570 Process input model: 10.390 Find NCS groups from input model: 0.030 Set up NCS constraints: 0.010 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:3.030 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 18.710 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7462 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 0.037 3373 Z= 0.190 Angle : 0.579 6.637 4595 Z= 0.278 Chirality : 0.046 0.265 519 Planarity : 0.003 0.036 584 Dihedral : 14.934 111.141 1243 Min Nonbonded Distance : 2.120 Molprobity Statistics. All-atom Clashscore : 7.91 Ramachandran Plot: Outliers : 0.24 % Allowed : 4.36 % Favored : 95.40 % Rotamer: Outliers : 0.56 % Allowed : 0.56 % Favored : 98.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.05 (0.42), residues: 413 helix: -1.63 (1.06), residues: 27 sheet: 1.39 (0.44), residues: 146 loop : -0.79 (0.40), residues: 240 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP H 127 HIS 0.000 0.000 HIS L 116 PHE 0.016 0.001 PHE A 347 TYR 0.010 0.001 TYR A 505 ARG 0.004 0.001 ARG A 346 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 78 residues out of total 354 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 76 time to evaluate : 0.373 Fit side-chains REVERT: A 509 ARG cc_start: 0.6952 (mtt90) cc_final: 0.6531 (mtt90) outliers start: 2 outliers final: 2 residues processed: 77 average time/residue: 0.1726 time to fit residues: 16.2952 Evaluate side-chains 67 residues out of total 354 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 65 time to evaluate : 0.401 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 439 ASN Chi-restraints excluded: chain L residue 73 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 33 optimal weight: 0.2980 chunk 30 optimal weight: 1.9990 chunk 16 optimal weight: 6.9990 chunk 10 optimal weight: 0.2980 chunk 20 optimal weight: 5.9990 chunk 31 optimal weight: 2.9990 chunk 12 optimal weight: 0.6980 chunk 19 optimal weight: 2.9990 chunk 23 optimal weight: 3.9990 chunk 36 optimal weight: 1.9990 chunk 11 optimal weight: 0.9990 overall best weight: 0.8584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 115 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7489 moved from start: 0.1237 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.021 3373 Z= 0.187 Angle : 0.598 6.808 4595 Z= 0.324 Chirality : 0.046 0.196 519 Planarity : 0.004 0.036 584 Dihedral : 10.540 75.110 540 Min Nonbonded Distance : 2.560 Molprobity Statistics. All-atom Clashscore : 4.50 Ramachandran Plot: Outliers : 0.24 % Allowed : 3.39 % Favored : 96.37 % Rotamer: Outliers : 1.41 % Allowed : 9.89 % Favored : 88.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.03 (0.42), residues: 413 helix: -1.62 (1.05), residues: 27 sheet: 1.39 (0.43), residues: 145 loop : -0.67 (0.40), residues: 241 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP H 66 HIS 0.002 0.001 HIS L 63 PHE 0.010 0.001 PHE L 65 TYR 0.008 0.001 TYR A 508 ARG 0.004 0.001 ARG A 509 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 78 residues out of total 354 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 73 time to evaluate : 0.358 Fit side-chains revert: symmetry clash REVERT: A 398 ASP cc_start: 0.7672 (m-30) cc_final: 0.7459 (m-30) REVERT: H 69 MET cc_start: 0.7981 (tpp) cc_final: 0.7533 (ttm) REVERT: L 75 ARG cc_start: 0.8070 (ttp80) cc_final: 0.7853 (mtp-110) outliers start: 5 outliers final: 2 residues processed: 76 average time/residue: 0.1673 time to fit residues: 15.3080 Evaluate side-chains 68 residues out of total 354 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 66 time to evaluate : 0.372 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain L residue 73 ASN Chi-restraints excluded: chain L residue 115 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 30 optimal weight: 7.9990 chunk 24 optimal weight: 1.9990 chunk 10 optimal weight: 0.9990 chunk 36 optimal weight: 4.9990 chunk 39 optimal weight: 0.9990 chunk 32 optimal weight: 3.9990 chunk 12 optimal weight: 0.7980 chunk 29 optimal weight: 2.9990 chunk 35 optimal weight: 0.6980 chunk 27 optimal weight: 1.9990 chunk 18 optimal weight: 0.9990 overall best weight: 0.8986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 439 ASN L 25 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7495 moved from start: 0.1477 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.019 3373 Z= 0.174 Angle : 0.563 5.985 4595 Z= 0.298 Chirality : 0.045 0.181 519 Planarity : 0.004 0.050 584 Dihedral : 9.246 61.325 538 Min Nonbonded Distance : 2.474 Molprobity Statistics. All-atom Clashscore : 4.96 Ramachandran Plot: Outliers : 0.24 % Allowed : 3.63 % Favored : 96.13 % Rotamer: Outliers : 1.98 % Allowed : 12.71 % Favored : 85.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.00 (0.42), residues: 413 helix: -1.74 (1.02), residues: 27 sheet: 1.43 (0.43), residues: 144 loop : -0.71 (0.40), residues: 242 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP H 66 HIS 0.002 0.001 HIS L 116 PHE 0.010 0.001 PHE L 65 TYR 0.013 0.001 TYR L 53 ARG 0.003 0.000 ARG A 509 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 75 residues out of total 354 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 68 time to evaluate : 0.419 Fit side-chains revert: symmetry clash REVERT: H 69 MET cc_start: 0.8020 (tpp) cc_final: 0.7644 (ttm) outliers start: 7 outliers final: 4 residues processed: 72 average time/residue: 0.1694 time to fit residues: 15.1678 Evaluate side-chains 67 residues out of total 354 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 63 time to evaluate : 0.352 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 107 ILE Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 49 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 4 optimal weight: 5.9990 chunk 17 optimal weight: 1.9990 chunk 24 optimal weight: 2.9990 chunk 36 optimal weight: 1.9990 chunk 38 optimal weight: 0.4980 chunk 19 optimal weight: 3.9990 chunk 34 optimal weight: 2.9990 chunk 10 optimal weight: 1.9990 chunk 32 optimal weight: 9.9990 chunk 21 optimal weight: 0.5980 chunk 0 optimal weight: 10.0000 overall best weight: 1.4186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 73 ASN L 115 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7540 moved from start: 0.1760 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 3373 Z= 0.231 Angle : 0.590 6.999 4595 Z= 0.306 Chirality : 0.045 0.175 519 Planarity : 0.004 0.045 584 Dihedral : 7.911 46.536 536 Min Nonbonded Distance : 2.423 Molprobity Statistics. All-atom Clashscore : 5.27 Ramachandran Plot: Outliers : 0.24 % Allowed : 4.36 % Favored : 95.40 % Rotamer: Outliers : 1.98 % Allowed : 15.25 % Favored : 82.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.23 (0.42), residues: 413 helix: -1.87 (0.99), residues: 27 sheet: 1.21 (0.43), residues: 145 loop : -0.83 (0.40), residues: 241 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP H 66 HIS 0.002 0.001 HIS L 63 PHE 0.011 0.001 PHE L 83 TYR 0.019 0.002 TYR L 53 ARG 0.004 0.001 ARG A 357 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 76 residues out of total 354 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 69 time to evaluate : 0.412 Fit side-chains REVERT: H 69 MET cc_start: 0.8019 (tpp) cc_final: 0.7734 (ttm) outliers start: 7 outliers final: 7 residues processed: 73 average time/residue: 0.1712 time to fit residues: 15.3038 Evaluate side-chains 72 residues out of total 354 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 65 time to evaluate : 0.377 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 512 VAL Chi-restraints excluded: chain H residue 107 ILE Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 49 THR Chi-restraints excluded: chain L residue 73 ASN Chi-restraints excluded: chain L residue 115 ASN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 28 optimal weight: 2.9990 chunk 15 optimal weight: 2.9990 chunk 32 optimal weight: 10.0000 chunk 26 optimal weight: 1.9990 chunk 0 optimal weight: 10.0000 chunk 19 optimal weight: 0.0970 chunk 34 optimal weight: 2.9990 chunk 9 optimal weight: 2.9990 chunk 13 optimal weight: 2.9990 chunk 7 optimal weight: 0.0980 chunk 22 optimal weight: 0.9990 overall best weight: 1.2384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 394 ASN H 54 ASN H 123 GLN L 73 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7539 moved from start: 0.1906 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 3373 Z= 0.220 Angle : 0.594 7.183 4595 Z= 0.309 Chirality : 0.045 0.171 519 Planarity : 0.004 0.040 584 Dihedral : 7.260 46.247 536 Min Nonbonded Distance : 2.376 Molprobity Statistics. All-atom Clashscore : 5.12 Ramachandran Plot: Outliers : 0.24 % Allowed : 4.12 % Favored : 95.64 % Rotamer: Outliers : 2.54 % Allowed : 14.97 % Favored : 82.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.32 (0.42), residues: 413 helix: -1.98 (0.97), residues: 27 sheet: 1.13 (0.43), residues: 145 loop : -0.88 (0.40), residues: 241 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP H 127 HIS 0.002 0.000 HIS L 116 PHE 0.013 0.001 PHE L 65 TYR 0.014 0.001 TYR L 53 ARG 0.007 0.001 ARG A 357 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 78 residues out of total 354 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 69 time to evaluate : 0.410 Fit side-chains revert: symmetry clash REVERT: A 489 TYR cc_start: 0.7904 (m-10) cc_final: 0.7625 (m-10) REVERT: H 69 MET cc_start: 0.8016 (tpp) cc_final: 0.7774 (ttm) outliers start: 9 outliers final: 7 residues processed: 74 average time/residue: 0.1544 time to fit residues: 14.4065 Evaluate side-chains 70 residues out of total 354 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 63 time to evaluate : 0.379 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 512 VAL Chi-restraints excluded: chain H residue 107 ILE Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 49 THR Chi-restraints excluded: chain L residue 73 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 9 optimal weight: 2.9990 chunk 38 optimal weight: 0.5980 chunk 32 optimal weight: 3.9990 chunk 17 optimal weight: 4.9990 chunk 3 optimal weight: 0.0670 chunk 12 optimal weight: 0.0980 chunk 20 optimal weight: 0.1980 chunk 37 optimal weight: 0.8980 chunk 4 optimal weight: 3.9990 chunk 22 optimal weight: 0.9980 chunk 28 optimal weight: 0.9990 overall best weight: 0.3718 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 54 ASN H 123 GLN L 73 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7496 moved from start: 0.2010 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 3373 Z= 0.140 Angle : 0.559 7.571 4595 Z= 0.292 Chirality : 0.044 0.163 519 Planarity : 0.004 0.039 584 Dihedral : 6.366 43.314 536 Min Nonbonded Distance : 2.403 Molprobity Statistics. All-atom Clashscore : 6.20 Ramachandran Plot: Outliers : 0.24 % Allowed : 4.12 % Favored : 95.64 % Rotamer: Outliers : 2.82 % Allowed : 16.38 % Favored : 80.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.26 (0.41), residues: 413 helix: -1.93 (0.97), residues: 27 sheet: 1.14 (0.43), residues: 145 loop : -0.82 (0.40), residues: 241 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 436 HIS 0.001 0.000 HIS L 116 PHE 0.013 0.001 PHE L 65 TYR 0.013 0.001 TYR L 53 ARG 0.005 0.000 ARG L 75 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 77 residues out of total 354 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 67 time to evaluate : 1.409 Fit side-chains REVERT: A 353 TRP cc_start: 0.7685 (OUTLIER) cc_final: 0.7464 (p-90) REVERT: A 471 GLU cc_start: 0.7282 (tm-30) cc_final: 0.7023 (tm-30) REVERT: A 489 TYR cc_start: 0.7970 (m-10) cc_final: 0.7579 (m-10) outliers start: 10 outliers final: 7 residues processed: 75 average time/residue: 0.1806 time to fit residues: 17.9756 Evaluate side-chains 71 residues out of total 354 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 63 time to evaluate : 0.339 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 353 TRP Chi-restraints excluded: chain A residue 512 VAL Chi-restraints excluded: chain H residue 107 ILE Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 49 THR Chi-restraints excluded: chain L residue 73 ASN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 21 optimal weight: 6.9990 chunk 32 optimal weight: 9.9990 chunk 38 optimal weight: 6.9990 chunk 24 optimal weight: 0.4980 chunk 23 optimal weight: 0.7980 chunk 17 optimal weight: 4.9990 chunk 15 optimal weight: 10.0000 chunk 11 optimal weight: 0.5980 chunk 7 optimal weight: 0.0270 chunk 26 optimal weight: 0.5980 chunk 19 optimal weight: 0.9980 overall best weight: 0.5038 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 394 ASN A 439 ASN L 25 GLN L 73 ASN L 115 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7483 moved from start: 0.2076 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.028 3373 Z= 0.147 Angle : 0.563 7.054 4595 Z= 0.293 Chirality : 0.044 0.163 519 Planarity : 0.004 0.038 584 Dihedral : 5.846 42.656 536 Min Nonbonded Distance : 2.385 Molprobity Statistics. All-atom Clashscore : 6.36 Ramachandran Plot: Outliers : 0.24 % Allowed : 3.87 % Favored : 95.88 % Rotamer: Outliers : 3.39 % Allowed : 16.67 % Favored : 79.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.27 (0.42), residues: 413 helix: -1.89 (0.98), residues: 27 sheet: 0.97 (0.43), residues: 150 loop : -0.75 (0.41), residues: 236 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP H 127 HIS 0.001 0.000 HIS L 116 PHE 0.012 0.001 PHE L 65 TYR 0.019 0.001 TYR L 53 ARG 0.005 0.001 ARG A 357 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 80 residues out of total 354 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 68 time to evaluate : 0.342 Fit side-chains revert: symmetry clash REVERT: A 353 TRP cc_start: 0.7678 (OUTLIER) cc_final: 0.7452 (p-90) REVERT: A 471 GLU cc_start: 0.7277 (tm-30) cc_final: 0.7032 (tm-30) REVERT: A 489 TYR cc_start: 0.8025 (m-10) cc_final: 0.7535 (m-10) REVERT: L 84 SER cc_start: 0.7718 (t) cc_final: 0.7387 (t) outliers start: 12 outliers final: 8 residues processed: 77 average time/residue: 0.1536 time to fit residues: 14.7212 Evaluate side-chains 73 residues out of total 354 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 64 time to evaluate : 0.357 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 353 TRP Chi-restraints excluded: chain A residue 512 VAL Chi-restraints excluded: chain H residue 107 ILE Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 49 THR Chi-restraints excluded: chain L residue 73 ASN Chi-restraints excluded: chain L residue 115 ASN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 3 optimal weight: 8.9990 chunk 30 optimal weight: 6.9990 chunk 35 optimal weight: 3.9990 chunk 36 optimal weight: 2.9990 chunk 33 optimal weight: 0.8980 chunk 21 optimal weight: 2.9990 chunk 15 optimal weight: 0.0770 chunk 28 optimal weight: 3.9990 chunk 11 optimal weight: 0.4980 chunk 32 optimal weight: 10.0000 chunk 23 optimal weight: 1.9990 overall best weight: 1.2942 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 394 ASN H 54 ASN H 123 GLN L 73 ASN L 115 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7530 moved from start: 0.2236 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 3373 Z= 0.217 Angle : 0.600 7.725 4595 Z= 0.311 Chirality : 0.045 0.171 519 Planarity : 0.004 0.037 584 Dihedral : 5.755 44.914 536 Min Nonbonded Distance : 2.337 Molprobity Statistics. All-atom Clashscore : 6.36 Ramachandran Plot: Outliers : 0.24 % Allowed : 4.36 % Favored : 95.40 % Rotamer: Outliers : 2.82 % Allowed : 16.67 % Favored : 80.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.32 (0.42), residues: 413 helix: -1.90 (0.99), residues: 27 sheet: 0.97 (0.43), residues: 150 loop : -0.81 (0.41), residues: 236 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP H 127 HIS 0.002 0.001 HIS L 116 PHE 0.011 0.001 PHE L 65 TYR 0.017 0.001 TYR L 53 ARG 0.003 0.000 ARG A 509 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 74 residues out of total 354 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 64 time to evaluate : 0.373 Fit side-chains revert: symmetry clash REVERT: A 471 GLU cc_start: 0.7266 (tm-30) cc_final: 0.7038 (tm-30) REVERT: A 489 TYR cc_start: 0.8033 (m-10) cc_final: 0.7552 (m-10) REVERT: H 69 MET cc_start: 0.7874 (tpp) cc_final: 0.7659 (ttm) REVERT: L 84 SER cc_start: 0.7743 (t) cc_final: 0.7465 (t) outliers start: 10 outliers final: 9 residues processed: 71 average time/residue: 0.1516 time to fit residues: 13.3359 Evaluate side-chains 70 residues out of total 354 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 61 time to evaluate : 0.322 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 510 VAL Chi-restraints excluded: chain A residue 512 VAL Chi-restraints excluded: chain H residue 107 ILE Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 49 THR Chi-restraints excluded: chain L residue 73 ASN Chi-restraints excluded: chain L residue 115 ASN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 37 optimal weight: 6.9990 chunk 23 optimal weight: 1.9990 chunk 18 optimal weight: 0.3980 chunk 26 optimal weight: 0.9990 chunk 39 optimal weight: 0.7980 chunk 36 optimal weight: 0.8980 chunk 31 optimal weight: 2.9990 chunk 3 optimal weight: 2.9990 chunk 24 optimal weight: 0.9980 chunk 19 optimal weight: 0.8980 chunk 25 optimal weight: 0.0370 overall best weight: 0.6058 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 73 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7502 moved from start: 0.2265 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 3373 Z= 0.163 Angle : 0.592 7.874 4595 Z= 0.309 Chirality : 0.044 0.164 519 Planarity : 0.004 0.037 584 Dihedral : 5.456 43.631 536 Min Nonbonded Distance : 2.316 Molprobity Statistics. All-atom Clashscore : 6.20 Ramachandran Plot: Outliers : 0.24 % Allowed : 4.12 % Favored : 95.64 % Rotamer: Outliers : 1.69 % Allowed : 17.80 % Favored : 80.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.35 (0.42), residues: 413 helix: -1.89 (0.99), residues: 27 sheet: 0.93 (0.43), residues: 150 loop : -0.81 (0.41), residues: 236 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP H 127 HIS 0.002 0.001 HIS L 116 PHE 0.013 0.001 PHE L 65 TYR 0.017 0.001 TYR L 53 ARG 0.003 0.000 ARG A 509 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 71 residues out of total 354 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 65 time to evaluate : 0.384 Fit side-chains REVERT: A 471 GLU cc_start: 0.7330 (tm-30) cc_final: 0.7110 (tm-30) REVERT: A 489 TYR cc_start: 0.8028 (m-10) cc_final: 0.7532 (m-10) REVERT: L 84 SER cc_start: 0.7702 (t) cc_final: 0.7435 (t) outliers start: 6 outliers final: 6 residues processed: 68 average time/residue: 0.1573 time to fit residues: 13.1822 Evaluate side-chains 70 residues out of total 354 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 64 time to evaluate : 0.346 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 512 VAL Chi-restraints excluded: chain H residue 107 ILE Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 49 THR Chi-restraints excluded: chain L residue 73 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 33 optimal weight: 0.7980 chunk 9 optimal weight: 0.8980 chunk 29 optimal weight: 2.9990 chunk 4 optimal weight: 7.9990 chunk 8 optimal weight: 0.5980 chunk 31 optimal weight: 1.9990 chunk 13 optimal weight: 2.9990 chunk 32 optimal weight: 4.9990 chunk 5 optimal weight: 40.0000 chunk 27 optimal weight: 2.9990 chunk 1 optimal weight: 0.2980 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 394 ASN ** H 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 73 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7508 moved from start: 0.2344 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 3373 Z= 0.186 Angle : 0.591 6.327 4595 Z= 0.310 Chirality : 0.044 0.171 519 Planarity : 0.004 0.037 584 Dihedral : 5.321 44.367 536 Min Nonbonded Distance : 2.312 Molprobity Statistics. All-atom Clashscore : 7.13 Ramachandran Plot: Outliers : 0.24 % Allowed : 4.84 % Favored : 94.92 % Rotamer: Outliers : 3.11 % Allowed : 16.38 % Favored : 80.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.38 (0.42), residues: 413 helix: -1.88 (0.99), residues: 27 sheet: 1.09 (0.43), residues: 145 loop : -0.93 (0.40), residues: 241 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP H 66 HIS 0.001 0.001 HIS L 116 PHE 0.012 0.001 PHE L 65 TYR 0.017 0.001 TYR L 53 ARG 0.006 0.001 ARG A 357 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 77 residues out of total 354 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 66 time to evaluate : 0.352 Fit side-chains REVERT: A 471 GLU cc_start: 0.7314 (tm-30) cc_final: 0.7112 (tm-30) REVERT: A 489 TYR cc_start: 0.8045 (m-10) cc_final: 0.7526 (m-10) REVERT: L 84 SER cc_start: 0.7685 (t) cc_final: 0.7426 (t) outliers start: 11 outliers final: 8 residues processed: 71 average time/residue: 0.1649 time to fit residues: 14.3330 Evaluate side-chains 73 residues out of total 354 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 65 time to evaluate : 0.323 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 510 VAL Chi-restraints excluded: chain A residue 512 VAL Chi-restraints excluded: chain H residue 107 ILE Chi-restraints excluded: chain H residue 131 THR Chi-restraints excluded: chain L residue 24 THR Chi-restraints excluded: chain L residue 29 LEU Chi-restraints excluded: chain L residue 49 THR Chi-restraints excluded: chain L residue 73 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 40 random chunks: chunk 22 optimal weight: 0.5980 chunk 36 optimal weight: 0.0970 chunk 21 optimal weight: 0.6980 chunk 27 optimal weight: 4.9990 chunk 1 optimal weight: 0.0370 chunk 25 optimal weight: 0.6980 chunk 24 optimal weight: 2.9990 chunk 23 optimal weight: 0.9980 chunk 15 optimal weight: 2.9990 chunk 14 optimal weight: 5.9990 chunk 39 optimal weight: 0.7980 overall best weight: 0.4256 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 54 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 73 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4377 r_free = 0.4377 target = 0.190432 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3963 r_free = 0.3963 target = 0.149254 restraints weight = 4188.189| |-----------------------------------------------------------------------------| r_work (start): 0.3939 rms_B_bonded: 3.16 r_work: 0.3708 rms_B_bonded: 3.46 restraints_weight: 0.5000 r_work (final): 0.3708 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7661 moved from start: 0.2382 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 3373 Z= 0.155 Angle : 0.577 6.448 4595 Z= 0.305 Chirality : 0.044 0.162 519 Planarity : 0.004 0.038 584 Dihedral : 5.103 42.913 536 Min Nonbonded Distance : 2.319 Molprobity Statistics. All-atom Clashscore : 8.06 Ramachandran Plot: Outliers : 0.24 % Allowed : 4.36 % Favored : 95.40 % Rotamer: Outliers : 1.98 % Allowed : 17.23 % Favored : 80.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.33 (0.42), residues: 413 helix: -1.89 (0.99), residues: 27 sheet: 0.96 (0.42), residues: 150 loop : -0.82 (0.41), residues: 236 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP H 66 HIS 0.001 0.000 HIS L 116 PHE 0.015 0.001 PHE A 342 TYR 0.008 0.001 TYR H 113 ARG 0.003 0.000 ARG A 509 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1366.18 seconds wall clock time: 26 minutes 23.54 seconds (1583.54 seconds total)