Starting phenix.real_space_refine on Sun Mar 10 14:16:05 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bx7_30235/03_2024/7bx7_30235.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bx7_30235/03_2024/7bx7_30235.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bx7_30235/03_2024/7bx7_30235.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bx7_30235/03_2024/7bx7_30235.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bx7_30235/03_2024/7bx7_30235.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bx7_30235/03_2024/7bx7_30235.pdb" } resolution = 2.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 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 6 5.16 5 C 1146 2.51 5 N 348 2.21 5 O 396 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 1896 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 316 Number of conformers: 1 Conformer: "" Number of residues, atoms: 45, 316 Classifications: {'peptide': 45} Link IDs: {'PTRANS': 2, 'TRANS': 42} Chain: "B" Number of atoms: 316 Number of conformers: 1 Conformer: "" Number of residues, atoms: 45, 316 Classifications: {'peptide': 45} Link IDs: {'PTRANS': 2, 'TRANS': 42} Chain: "C" Number of atoms: 316 Number of conformers: 1 Conformer: "" Number of residues, atoms: 45, 316 Classifications: {'peptide': 45} Link IDs: {'PTRANS': 2, 'TRANS': 42} Chain: "D" Number of atoms: 316 Number of conformers: 1 Conformer: "" Number of residues, atoms: 45, 316 Classifications: {'peptide': 45} Link IDs: {'PTRANS': 2, 'TRANS': 42} Chain: "E" Number of atoms: 316 Number of conformers: 1 Conformer: "" Number of residues, atoms: 45, 316 Classifications: {'peptide': 45} Link IDs: {'PTRANS': 2, 'TRANS': 42} Chain: "F" Number of atoms: 316 Number of conformers: 1 Conformer: "" Number of residues, atoms: 45, 316 Classifications: {'peptide': 45} Link IDs: {'PTRANS': 2, 'TRANS': 42} Time building chain proxies: 1.60, per 1000 atoms: 0.84 Number of scatterers: 1896 At special positions: 0 Unit cell: (65.52, 78, 33.28, 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 6 16.00 O 396 8.00 N 348 7.00 C 1146 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 0.83 Conformation dependent library (CDL) restraints added in 385.7 milliseconds 516 Ramachandran restraints generated. 258 Oldfield, 0 Emsley, 258 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 348 Finding SS restraints... Secondary structure from input PDB file: 0 helices and 8 sheets defined 0.0% alpha, 28.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.24 Creating SS restraints... Processing sheet with id=AA1, first strand: chain 'A' and resid 253 through 254 Processing sheet with id=AA2, first strand: chain 'A' and resid 260 through 262 Processing sheet with id=AA3, first strand: chain 'A' and resid 265 through 273 Processing sheet with id=AA4, first strand: chain 'A' and resid 279 through 281 removed outlier: 6.666A pdb=" N ASN A 280 " --> pdb=" O PHE B 281 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ASN B 280 " --> pdb=" O PHE C 281 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'D' and resid 253 through 254 Processing sheet with id=AA6, first strand: chain 'D' and resid 260 through 262 Processing sheet with id=AA7, first strand: chain 'D' and resid 265 through 273 Processing sheet with id=AA8, first strand: chain 'D' and resid 279 through 281 removed outlier: 6.618A pdb=" N ASN D 280 " --> pdb=" O PHE E 281 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N ASN E 280 " --> pdb=" O PHE F 281 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA8 44 hydrogen bonds defined for protein. 132 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: 0.41 Time building geometry restraints manager: 0.88 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.33: 656 1.33 - 1.45: 418 1.45 - 1.56: 864 1.56 - 1.67: 0 1.67 - 1.78: 12 Bond restraints: 1950 Sorted by residual: bond pdb=" CA PHE D 273 " pdb=" CB PHE D 273 " ideal model delta sigma weight residual 1.528 1.502 0.025 1.39e-02 5.18e+03 3.32e+00 bond pdb=" CA PHE E 273 " pdb=" CB PHE E 273 " ideal model delta sigma weight residual 1.528 1.502 0.025 1.39e-02 5.18e+03 3.26e+00 bond pdb=" CA PHE F 273 " pdb=" CB PHE F 273 " ideal model delta sigma weight residual 1.528 1.503 0.025 1.39e-02 5.18e+03 3.20e+00 bond pdb=" CA PHE A 273 " pdb=" CB PHE A 273 " ideal model delta sigma weight residual 1.528 1.503 0.025 1.39e-02 5.18e+03 3.16e+00 bond pdb=" CA PHE B 273 " pdb=" CB PHE B 273 " ideal model delta sigma weight residual 1.528 1.503 0.024 1.39e-02 5.18e+03 3.10e+00 ... (remaining 1945 not shown) Histogram of bond angle deviations from ideal: 100.26 - 105.71: 51 105.71 - 111.16: 434 111.16 - 116.61: 614 116.61 - 122.06: 1061 122.06 - 127.50: 432 Bond angle restraints: 2592 Sorted by residual: angle pdb=" CA ARG B 284 " pdb=" CB ARG B 284 " pdb=" CG ARG B 284 " ideal model delta sigma weight residual 114.10 108.10 6.00 2.00e+00 2.50e-01 9.00e+00 angle pdb=" CA ARG C 284 " pdb=" CB ARG C 284 " pdb=" CG ARG C 284 " ideal model delta sigma weight residual 114.10 108.13 5.97 2.00e+00 2.50e-01 8.90e+00 angle pdb=" CA ARG D 284 " pdb=" CB ARG D 284 " pdb=" CG ARG D 284 " ideal model delta sigma weight residual 114.10 108.14 5.96 2.00e+00 2.50e-01 8.88e+00 angle pdb=" CA ARG E 284 " pdb=" CB ARG E 284 " pdb=" CG ARG E 284 " ideal model delta sigma weight residual 114.10 108.16 5.94 2.00e+00 2.50e-01 8.81e+00 angle pdb=" CA ARG F 284 " pdb=" CB ARG F 284 " pdb=" CG ARG F 284 " ideal model delta sigma weight residual 114.10 108.17 5.93 2.00e+00 2.50e-01 8.81e+00 ... (remaining 2587 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 11.16: 851 11.16 - 22.31: 85 22.31 - 33.47: 54 33.47 - 44.62: 12 44.62 - 55.78: 6 Dihedral angle restraints: 1008 sinusoidal: 372 harmonic: 636 Sorted by residual: dihedral pdb=" CA LYS C 277 " pdb=" CB LYS C 277 " pdb=" CG LYS C 277 " pdb=" CD LYS C 277 " ideal model delta sinusoidal sigma weight residual 180.00 124.22 55.78 3 1.50e+01 4.44e-03 9.37e+00 dihedral pdb=" CA LYS A 277 " pdb=" CB LYS A 277 " pdb=" CG LYS A 277 " pdb=" CD LYS A 277 " ideal model delta sinusoidal sigma weight residual 180.00 124.22 55.78 3 1.50e+01 4.44e-03 9.37e+00 dihedral pdb=" CA LYS D 277 " pdb=" CB LYS D 277 " pdb=" CG LYS D 277 " pdb=" CD LYS D 277 " ideal model delta sinusoidal sigma weight residual 180.00 124.22 55.78 3 1.50e+01 4.44e-03 9.37e+00 ... (remaining 1005 not shown) Histogram of chiral volume deviations from ideal: 0.001 - 0.019: 70 0.019 - 0.038: 40 0.038 - 0.056: 40 0.056 - 0.074: 12 0.074 - 0.093: 12 Chirality restraints: 174 Sorted by residual: chirality pdb=" CA PHE B 273 " pdb=" N PHE B 273 " pdb=" C PHE B 273 " pdb=" CB PHE B 273 " both_signs ideal model delta sigma weight residual False 2.51 2.60 -0.09 2.00e-01 2.50e+01 2.16e-01 chirality pdb=" CA PHE A 273 " pdb=" N PHE A 273 " pdb=" C PHE A 273 " pdb=" CB PHE A 273 " both_signs ideal model delta sigma weight residual False 2.51 2.60 -0.09 2.00e-01 2.50e+01 2.08e-01 chirality pdb=" CA PHE F 273 " pdb=" N PHE F 273 " pdb=" C PHE F 273 " pdb=" CB PHE F 273 " both_signs ideal model delta sigma weight residual False 2.51 2.60 -0.09 2.00e-01 2.50e+01 2.02e-01 ... (remaining 171 not shown) Planarity restraints: 390 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE B 273 " -0.008 2.00e-02 2.50e+03 1.41e-02 3.48e+00 pdb=" CG PHE B 273 " 0.030 2.00e-02 2.50e+03 pdb=" CD1 PHE B 273 " -0.006 2.00e-02 2.50e+03 pdb=" CD2 PHE B 273 " -0.018 2.00e-02 2.50e+03 pdb=" CE1 PHE B 273 " -0.005 2.00e-02 2.50e+03 pdb=" CE2 PHE B 273 " 0.007 2.00e-02 2.50e+03 pdb=" CZ PHE B 273 " 0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE D 273 " -0.008 2.00e-02 2.50e+03 1.40e-02 3.42e+00 pdb=" CG PHE D 273 " 0.029 2.00e-02 2.50e+03 pdb=" CD1 PHE D 273 " -0.006 2.00e-02 2.50e+03 pdb=" CD2 PHE D 273 " -0.018 2.00e-02 2.50e+03 pdb=" CE1 PHE D 273 " -0.005 2.00e-02 2.50e+03 pdb=" CE2 PHE D 273 " 0.008 2.00e-02 2.50e+03 pdb=" CZ PHE D 273 " 0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE A 273 " -0.008 2.00e-02 2.50e+03 1.39e-02 3.40e+00 pdb=" CG PHE A 273 " 0.029 2.00e-02 2.50e+03 pdb=" CD1 PHE A 273 " -0.006 2.00e-02 2.50e+03 pdb=" CD2 PHE A 273 " -0.018 2.00e-02 2.50e+03 pdb=" CE1 PHE A 273 " -0.005 2.00e-02 2.50e+03 pdb=" CE2 PHE A 273 " 0.007 2.00e-02 2.50e+03 pdb=" CZ PHE A 273 " 0.000 2.00e-02 2.50e+03 ... (remaining 387 not shown) Histogram of nonbonded interaction distances: 2.23 - 2.76: 492 2.76 - 3.30: 1669 3.30 - 3.83: 3459 3.83 - 4.37: 4027 4.37 - 4.90: 7450 Nonbonded interactions: 17097 Sorted by model distance: nonbonded pdb=" NH1 ARG D 284 " pdb=" OD2 ASP E 262 " model vdw 2.228 2.520 nonbonded pdb=" NH1 ARG B 284 " pdb=" OD2 ASP C 262 " model vdw 2.288 2.520 nonbonded pdb=" NH1 ARG A 284 " pdb=" OD2 ASP B 262 " model vdw 2.305 2.520 nonbonded pdb=" O SER B 285 " pdb=" OG SER B 285 " model vdw 2.318 2.440 nonbonded pdb=" O SER A 285 " pdb=" OG SER A 285 " model vdw 2.319 2.440 ... (remaining 17092 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.240 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: 4.680 Check model and map are aligned: 0.040 Set scattering table: 0.020 Process input model: 11.170 Find NCS groups from input model: 0.130 Set up NCS constraints: 0.010 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.010 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:12.290 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 29.600 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7684 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 : 0.009 0.040 1950 Z= 0.603 Angle : 0.841 6.000 2592 Z= 0.485 Chirality : 0.039 0.093 174 Planarity : 0.004 0.016 390 Dihedral : 12.960 55.780 660 Min Nonbonded Distance : 2.228 Molprobity Statistics. All-atom Clashscore : 15.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.30 % Favored : 90.70 % Rotamer: Outliers : 0.00 % Allowed : 13.79 % Favored : 86.21 % 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: -5.83 (0.18), residues: 258 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.44 (0.13), residues: 258 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.030 0.005 PHE B 273 TYR 0.009 0.002 TYR D 260 ARG 0.009 0.004 ARG C 284 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 516 Ramachandran restraints generated. 258 Oldfield, 0 Emsley, 258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 516 Ramachandran restraints generated. 258 Oldfield, 0 Emsley, 258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 42 residues out of total 174 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 42 time to evaluate : 0.203 Fit side-chains REVERT: A 276 MET cc_start: 0.8655 (tpt) cc_final: 0.8297 (tmm) REVERT: C 294 GLN cc_start: 0.7650 (tm-30) cc_final: 0.7326 (tm-30) REVERT: D 289 TYR cc_start: 0.7782 (m-80) cc_final: 0.7494 (m-80) REVERT: D 294 GLN cc_start: 0.7753 (tm-30) cc_final: 0.7535 (tm-30) REVERT: E 276 MET cc_start: 0.8825 (tpt) cc_final: 0.8319 (tpt) outliers start: 0 outliers final: 0 residues processed: 42 average time/residue: 0.7289 time to fit residues: 31.5827 Evaluate side-chains 34 residues out of total 174 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 34 time to evaluate : 0.207 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 24 random chunks: chunk 20 optimal weight: 0.7980 chunk 18 optimal weight: 0.9990 chunk 10 optimal weight: 0.7980 chunk 6 optimal weight: 0.7980 chunk 12 optimal weight: 1.9990 chunk 9 optimal weight: 0.5980 chunk 7 optimal weight: 0.8980 chunk 11 optimal weight: 3.9990 chunk 14 optimal weight: 0.6980 chunk 21 optimal weight: 0.8980 chunk 23 optimal weight: 2.9990 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 265 ASN A 269 GLN B 265 ASN B 269 GLN C 265 ASN C 269 GLN D 265 ASN D 269 GLN E 265 ASN E 269 GLN F 265 ASN F 269 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7570 moved from start: 0.1709 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.020 1950 Z= 0.191 Angle : 0.497 2.959 2592 Z= 0.275 Chirality : 0.037 0.073 174 Planarity : 0.003 0.018 390 Dihedral : 4.037 14.064 294 Min Nonbonded Distance : 2.177 Molprobity Statistics. All-atom Clashscore : 8.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.20 % Favored : 93.80 % Rotamer: Outliers : 2.30 % Allowed : 14.94 % Favored : 82.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.56 (0.19), residues: 258 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.23 (0.14), residues: 258 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.010 0.002 PHE C 273 TYR 0.009 0.001 TYR F 260 ARG 0.002 0.001 ARG C 284 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 516 Ramachandran restraints generated. 258 Oldfield, 0 Emsley, 258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 516 Ramachandran restraints generated. 258 Oldfield, 0 Emsley, 258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 47 residues out of total 174 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 43 time to evaluate : 0.204 Fit side-chains REVERT: D 289 TYR cc_start: 0.7744 (m-80) cc_final: 0.7532 (m-80) REVERT: D 294 GLN cc_start: 0.7697 (tm-30) cc_final: 0.7387 (tm-30) outliers start: 4 outliers final: 1 residues processed: 43 average time/residue: 0.5780 time to fit residues: 25.8057 Evaluate side-chains 39 residues out of total 174 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 38 time to evaluate : 0.208 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 259 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 24 random chunks: chunk 19 optimal weight: 5.9990 chunk 21 optimal weight: 0.9980 chunk 7 optimal weight: 0.4980 chunk 17 optimal weight: 0.9990 chunk 16 optimal weight: 5.9990 chunk 11 optimal weight: 2.9990 chunk 2 optimal weight: 4.9990 chunk 10 optimal weight: 0.6980 chunk 14 optimal weight: 3.9990 chunk 23 optimal weight: 4.9990 chunk 20 optimal weight: 0.6980 overall best weight: 0.7782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7564 moved from start: 0.2103 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.021 1950 Z= 0.200 Angle : 0.483 2.906 2592 Z= 0.268 Chirality : 0.036 0.075 174 Planarity : 0.003 0.018 390 Dihedral : 3.850 13.172 294 Min Nonbonded Distance : 2.171 Molprobity Statistics. All-atom Clashscore : 6.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.14 % Favored : 91.86 % Rotamer: Outliers : 3.45 % Allowed : 14.94 % Favored : 81.61 % 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: -5.59 (0.19), residues: 258 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.25 (0.15), residues: 258 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.010 0.002 PHE F 281 TYR 0.009 0.001 TYR E 260 ARG 0.002 0.001 ARG E 284 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 516 Ramachandran restraints generated. 258 Oldfield, 0 Emsley, 258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 516 Ramachandran restraints generated. 258 Oldfield, 0 Emsley, 258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 46 residues out of total 174 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 40 time to evaluate : 0.200 Fit side-chains REVERT: C 294 GLN cc_start: 0.7669 (tm-30) cc_final: 0.7151 (tm-30) REVERT: D 289 TYR cc_start: 0.7787 (m-80) cc_final: 0.7536 (m-80) REVERT: D 294 GLN cc_start: 0.7644 (tm-30) cc_final: 0.7295 (tm-30) REVERT: E 261 ASN cc_start: 0.8888 (m-40) cc_final: 0.8464 (m-40) REVERT: E 276 MET cc_start: 0.8601 (OUTLIER) cc_final: 0.7246 (tmm) outliers start: 6 outliers final: 2 residues processed: 41 average time/residue: 0.6778 time to fit residues: 28.7247 Evaluate side-chains 40 residues out of total 174 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 37 time to evaluate : 0.211 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 285 SER Chi-restraints excluded: chain C residue 259 SER Chi-restraints excluded: chain E residue 276 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 24 random chunks: chunk 6 optimal weight: 5.9990 chunk 19 optimal weight: 5.9990 chunk 13 optimal weight: 2.9990 chunk 0 optimal weight: 4.9990 chunk 17 optimal weight: 0.9990 chunk 9 optimal weight: 2.9990 chunk 16 optimal weight: 4.9990 chunk 11 optimal weight: 4.9990 chunk 20 optimal weight: 0.9980 chunk 5 optimal weight: 0.9990 chunk 7 optimal weight: 0.9990 overall best weight: 1.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7625 moved from start: 0.2192 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.033 1950 Z= 0.334 Angle : 0.572 4.291 2592 Z= 0.319 Chirality : 0.037 0.080 174 Planarity : 0.004 0.032 390 Dihedral : 4.078 13.326 294 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 8.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.53 % Favored : 91.47 % Rotamer: Outliers : 4.60 % Allowed : 13.22 % Favored : 82.18 % 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: -5.61 (0.19), residues: 258 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.27 (0.15), residues: 258 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.013 0.003 PHE F 273 TYR 0.015 0.002 TYR B 266 ARG 0.002 0.001 ARG E 284 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 516 Ramachandran restraints generated. 258 Oldfield, 0 Emsley, 258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 516 Ramachandran restraints generated. 258 Oldfield, 0 Emsley, 258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 46 residues out of total 174 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 38 time to evaluate : 0.218 Fit side-chains REVERT: C 294 GLN cc_start: 0.7789 (tm-30) cc_final: 0.7265 (tm-30) REVERT: D 289 TYR cc_start: 0.7772 (m-80) cc_final: 0.7520 (m-80) REVERT: D 294 GLN cc_start: 0.7602 (tm-30) cc_final: 0.7041 (tm-30) REVERT: E 276 MET cc_start: 0.8611 (OUTLIER) cc_final: 0.7279 (tmm) REVERT: F 294 GLN cc_start: 0.7591 (tm-30) cc_final: 0.7209 (tm-30) outliers start: 8 outliers final: 3 residues processed: 42 average time/residue: 0.6989 time to fit residues: 30.2971 Evaluate side-chains 40 residues out of total 174 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 36 time to evaluate : 0.207 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 285 SER Chi-restraints excluded: chain B residue 286 SER Chi-restraints excluded: chain E residue 276 MET Chi-restraints excluded: chain F residue 285 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 24 random chunks: chunk 20 optimal weight: 3.9990 chunk 4 optimal weight: 3.9990 chunk 13 optimal weight: 1.9990 chunk 5 optimal weight: 1.9990 chunk 23 optimal weight: 5.9990 chunk 19 optimal weight: 0.7980 chunk 10 optimal weight: 1.9990 chunk 1 optimal weight: 0.5980 chunk 7 optimal weight: 2.9990 chunk 12 optimal weight: 0.3980 chunk 22 optimal weight: 0.9990 overall best weight: 0.9584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7581 moved from start: 0.2402 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.025 1950 Z= 0.241 Angle : 0.505 3.172 2592 Z= 0.280 Chirality : 0.036 0.077 174 Planarity : 0.003 0.019 390 Dihedral : 3.960 13.124 294 Min Nonbonded Distance : 2.167 Molprobity Statistics. All-atom Clashscore : 7.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.53 % Favored : 91.47 % Rotamer: Outliers : 3.45 % Allowed : 14.37 % Favored : 82.18 % 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: -5.58 (0.19), residues: 258 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.25 (0.15), residues: 258 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.010 0.002 PHE C 281 TYR 0.016 0.001 TYR B 266 ARG 0.002 0.001 ARG E 284 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 516 Ramachandran restraints generated. 258 Oldfield, 0 Emsley, 258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 516 Ramachandran restraints generated. 258 Oldfield, 0 Emsley, 258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 42 residues out of total 174 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 36 time to evaluate : 0.188 Fit side-chains REVERT: C 294 GLN cc_start: 0.7802 (tm-30) cc_final: 0.7270 (tm-30) REVERT: D 289 TYR cc_start: 0.7775 (m-80) cc_final: 0.7549 (m-80) REVERT: D 294 GLN cc_start: 0.7587 (tm-30) cc_final: 0.6932 (tm-30) REVERT: F 294 GLN cc_start: 0.7577 (tm-30) cc_final: 0.7174 (tm-30) outliers start: 6 outliers final: 3 residues processed: 38 average time/residue: 0.7805 time to fit residues: 30.5405 Evaluate side-chains 39 residues out of total 174 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 36 time to evaluate : 0.184 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 285 SER Chi-restraints excluded: chain C residue 259 SER Chi-restraints excluded: chain F residue 285 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 24 random chunks: chunk 2 optimal weight: 3.9990 chunk 13 optimal weight: 2.9990 chunk 16 optimal weight: 5.9990 chunk 19 optimal weight: 3.9990 chunk 12 optimal weight: 0.8980 chunk 23 optimal weight: 4.9990 chunk 14 optimal weight: 3.9990 chunk 10 optimal weight: 0.6980 chunk 9 optimal weight: 2.9990 chunk 6 optimal weight: 0.6980 chunk 4 optimal weight: 2.9990 overall best weight: 1.6584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7639 moved from start: 0.2317 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.040 1950 Z= 0.397 Angle : 0.607 4.237 2592 Z= 0.339 Chirality : 0.038 0.084 174 Planarity : 0.004 0.036 390 Dihedral : 4.258 13.091 294 Min Nonbonded Distance : 2.142 Molprobity Statistics. All-atom Clashscore : 11.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.53 % Favored : 91.47 % Rotamer: Outliers : 3.45 % Allowed : 15.52 % Favored : 81.03 % 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: -5.59 (0.19), residues: 258 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.25 (0.14), residues: 258 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.013 0.003 PHE C 281 TYR 0.022 0.002 TYR B 266 ARG 0.002 0.001 ARG F 284 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 516 Ramachandran restraints generated. 258 Oldfield, 0 Emsley, 258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 516 Ramachandran restraints generated. 258 Oldfield, 0 Emsley, 258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 44 residues out of total 174 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 38 time to evaluate : 0.237 Fit side-chains REVERT: C 294 GLN cc_start: 0.7837 (tm-30) cc_final: 0.7329 (tm-30) REVERT: D 289 TYR cc_start: 0.7775 (m-80) cc_final: 0.7540 (m-80) REVERT: D 294 GLN cc_start: 0.7631 (tm-30) cc_final: 0.7016 (tm-30) REVERT: F 294 GLN cc_start: 0.7755 (tm-30) cc_final: 0.7234 (tm-30) outliers start: 6 outliers final: 4 residues processed: 42 average time/residue: 0.8055 time to fit residues: 34.7407 Evaluate side-chains 40 residues out of total 174 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 36 time to evaluate : 0.155 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 285 SER Chi-restraints excluded: chain B residue 286 SER Chi-restraints excluded: chain C residue 259 SER Chi-restraints excluded: chain F residue 285 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 24 random chunks: chunk 4 optimal weight: 3.9990 chunk 14 optimal weight: 1.9990 chunk 15 optimal weight: 3.9990 chunk 11 optimal weight: 4.9990 chunk 2 optimal weight: 3.9990 chunk 18 optimal weight: 0.7980 chunk 21 optimal weight: 0.9990 chunk 22 optimal weight: 0.6980 chunk 20 optimal weight: 4.9990 chunk 12 optimal weight: 3.9990 chunk 9 optimal weight: 0.7980 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 261 ASN E 261 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7579 moved from start: 0.2514 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.028 1950 Z= 0.268 Angle : 0.521 3.237 2592 Z= 0.290 Chirality : 0.037 0.095 174 Planarity : 0.003 0.022 390 Dihedral : 4.173 14.084 294 Min Nonbonded Distance : 2.163 Molprobity Statistics. All-atom Clashscore : 9.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.14 % Favored : 91.86 % Rotamer: Outliers : 2.30 % Allowed : 20.11 % Favored : 77.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.51 (0.19), residues: 258 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.19 (0.15), residues: 258 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.011 0.002 PHE C 281 TYR 0.021 0.002 TYR B 266 ARG 0.002 0.001 ARG E 284 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 516 Ramachandran restraints generated. 258 Oldfield, 0 Emsley, 258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 516 Ramachandran restraints generated. 258 Oldfield, 0 Emsley, 258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 42 residues out of total 174 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 38 time to evaluate : 0.191 Fit side-chains REVERT: D 289 TYR cc_start: 0.7775 (m-80) cc_final: 0.7574 (m-80) REVERT: D 294 GLN cc_start: 0.7615 (tm-30) cc_final: 0.6986 (tm-30) REVERT: F 276 MET cc_start: 0.8270 (tmm) cc_final: 0.8029 (tmm) REVERT: F 294 GLN cc_start: 0.7773 (tm-30) cc_final: 0.7243 (tm-30) outliers start: 4 outliers final: 4 residues processed: 41 average time/residue: 0.7917 time to fit residues: 33.3634 Evaluate side-chains 39 residues out of total 174 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 35 time to evaluate : 0.205 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 285 SER Chi-restraints excluded: chain B residue 286 SER Chi-restraints excluded: chain C residue 259 SER Chi-restraints excluded: chain F residue 285 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 24 random chunks: chunk 16 optimal weight: 5.9990 chunk 6 optimal weight: 5.9990 chunk 19 optimal weight: 6.9990 chunk 20 optimal weight: 1.9990 chunk 21 optimal weight: 1.9990 chunk 14 optimal weight: 2.9990 chunk 22 optimal weight: 0.3980 chunk 13 optimal weight: 0.9990 chunk 10 optimal weight: 0.9980 chunk 15 optimal weight: 0.9980 chunk 23 optimal weight: 0.9990 overall best weight: 0.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7555 moved from start: 0.2619 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.025 1950 Z= 0.231 Angle : 0.493 2.879 2592 Z= 0.274 Chirality : 0.036 0.089 174 Planarity : 0.003 0.019 390 Dihedral : 4.046 14.343 294 Min Nonbonded Distance : 2.167 Molprobity Statistics. All-atom Clashscore : 8.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.14 % Favored : 91.86 % Rotamer: Outliers : 2.30 % Allowed : 20.69 % Favored : 77.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.49 (0.19), residues: 258 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.18 (0.15), residues: 258 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.011 0.002 PHE F 281 TYR 0.022 0.002 TYR B 266 ARG 0.002 0.001 ARG E 284 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 516 Ramachandran restraints generated. 258 Oldfield, 0 Emsley, 258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 516 Ramachandran restraints generated. 258 Oldfield, 0 Emsley, 258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 42 residues out of total 174 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 38 time to evaluate : 0.209 Fit side-chains REVERT: D 289 TYR cc_start: 0.7776 (m-80) cc_final: 0.7565 (m-80) REVERT: D 294 GLN cc_start: 0.7579 (tm-30) cc_final: 0.6977 (tm-30) REVERT: F 276 MET cc_start: 0.8263 (tmm) cc_final: 0.8025 (tmm) REVERT: F 294 GLN cc_start: 0.7724 (tm-30) cc_final: 0.7205 (tm-30) outliers start: 4 outliers final: 3 residues processed: 41 average time/residue: 0.6901 time to fit residues: 29.2346 Evaluate side-chains 38 residues out of total 174 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 35 time to evaluate : 0.211 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 285 SER Chi-restraints excluded: chain C residue 259 SER Chi-restraints excluded: chain F residue 285 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 24 random chunks: chunk 22 optimal weight: 3.9990 chunk 19 optimal weight: 5.9990 chunk 1 optimal weight: 0.9980 chunk 14 optimal weight: 3.9990 chunk 11 optimal weight: 4.9990 chunk 15 optimal weight: 0.5980 chunk 20 optimal weight: 3.9990 chunk 5 optimal weight: 0.5980 chunk 17 optimal weight: 1.9990 chunk 2 optimal weight: 2.9990 chunk 7 optimal weight: 3.9990 overall best weight: 1.4384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7599 moved from start: 0.2640 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.034 1950 Z= 0.355 Angle : 0.571 3.695 2592 Z= 0.320 Chirality : 0.037 0.094 174 Planarity : 0.004 0.028 390 Dihedral : 4.281 14.699 294 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 11.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.53 % Favored : 91.47 % Rotamer: Outliers : 2.30 % Allowed : 19.54 % Favored : 78.16 % 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: -5.52 (0.19), residues: 258 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.20 (0.15), residues: 258 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.014 0.003 PHE C 281 TYR 0.032 0.002 TYR B 266 ARG 0.002 0.001 ARG F 284 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 516 Ramachandran restraints generated. 258 Oldfield, 0 Emsley, 258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 516 Ramachandran restraints generated. 258 Oldfield, 0 Emsley, 258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 39 residues out of total 174 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 35 time to evaluate : 0.219 Fit side-chains REVERT: D 289 TYR cc_start: 0.7771 (m-80) cc_final: 0.7569 (m-80) REVERT: D 294 GLN cc_start: 0.7575 (tm-30) cc_final: 0.6987 (tm-30) REVERT: F 276 MET cc_start: 0.8311 (tmm) cc_final: 0.8035 (tmm) REVERT: F 294 GLN cc_start: 0.7757 (tm-30) cc_final: 0.7318 (tm-30) outliers start: 4 outliers final: 4 residues processed: 38 average time/residue: 0.8830 time to fit residues: 34.4370 Evaluate side-chains 39 residues out of total 174 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 35 time to evaluate : 0.202 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 285 SER Chi-restraints excluded: chain B residue 286 SER Chi-restraints excluded: chain C residue 259 SER Chi-restraints excluded: chain F residue 285 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 24 random chunks: chunk 19 optimal weight: 4.9990 chunk 2 optimal weight: 3.9990 chunk 3 optimal weight: 2.9990 chunk 16 optimal weight: 4.9990 chunk 1 optimal weight: 0.6980 chunk 13 optimal weight: 0.5980 chunk 21 optimal weight: 0.5980 chunk 12 optimal weight: 0.8980 chunk 0 optimal weight: 3.9990 chunk 15 optimal weight: 0.5980 chunk 14 optimal weight: 2.9990 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7523 moved from start: 0.2854 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.020 1950 Z= 0.195 Angle : 0.474 2.582 2592 Z= 0.263 Chirality : 0.036 0.082 174 Planarity : 0.003 0.017 390 Dihedral : 4.031 14.269 294 Min Nonbonded Distance : 2.175 Molprobity Statistics. All-atom Clashscore : 8.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.36 % Favored : 92.64 % Rotamer: Outliers : 1.72 % Allowed : 20.11 % Favored : 78.16 % 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: -5.47 (0.19), residues: 258 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.16 (0.15), residues: 258 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.010 0.002 PHE F 281 TYR 0.027 0.002 TYR E 266 ARG 0.001 0.000 ARG E 284 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 516 Ramachandran restraints generated. 258 Oldfield, 0 Emsley, 258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 516 Ramachandran restraints generated. 258 Oldfield, 0 Emsley, 258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 43 residues out of total 174 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 40 time to evaluate : 0.204 Fit side-chains REVERT: D 289 TYR cc_start: 0.7749 (m-80) cc_final: 0.7530 (m-80) REVERT: D 294 GLN cc_start: 0.7615 (tm-30) cc_final: 0.7018 (tm-30) REVERT: F 276 MET cc_start: 0.8332 (tmm) cc_final: 0.8054 (tmm) REVERT: F 294 GLN cc_start: 0.7734 (tm-30) cc_final: 0.7289 (tm-30) outliers start: 3 outliers final: 3 residues processed: 41 average time/residue: 0.8047 time to fit residues: 33.9296 Evaluate side-chains 40 residues out of total 174 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 37 time to evaluate : 0.211 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 285 SER Chi-restraints excluded: chain C residue 259 SER Chi-restraints excluded: chain F residue 285 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 24 random chunks: chunk 13 optimal weight: 3.9990 chunk 9 optimal weight: 2.9990 chunk 8 optimal weight: 0.0170 chunk 23 optimal weight: 0.0270 chunk 0 optimal weight: 4.9990 chunk 4 optimal weight: 1.9990 chunk 2 optimal weight: 0.9990 chunk 5 optimal weight: 0.5980 chunk 19 optimal weight: 0.9990 chunk 22 optimal weight: 0.3980 chunk 10 optimal weight: 0.6980 overall best weight: 0.3476 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 280 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4641 r_free = 0.4641 target = 0.193762 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.4392 r_free = 0.4392 target = 0.170924 restraints weight = 2220.674| |-----------------------------------------------------------------------------| r_work (start): 0.4403 rms_B_bonded: 2.11 r_work: 0.4320 rms_B_bonded: 2.57 restraints_weight: 0.5000 r_work: 0.4229 rms_B_bonded: 4.37 restraints_weight: 0.2500 r_work (final): 0.4229 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7594 moved from start: 0.3110 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.012 1950 Z= 0.130 Angle : 0.428 2.578 2592 Z= 0.236 Chirality : 0.035 0.078 174 Planarity : 0.002 0.012 390 Dihedral : 3.763 13.645 294 Min Nonbonded Distance : 2.183 Molprobity Statistics. All-atom Clashscore : 8.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.98 % Favored : 93.02 % Rotamer: Outliers : 1.15 % Allowed : 21.26 % Favored : 77.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.38 (0.20), residues: 258 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.10 (0.15), residues: 258 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.009 0.002 PHE F 281 TYR 0.022 0.001 TYR E 266 ARG 0.001 0.000 ARG E 284 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1290.60 seconds wall clock time: 24 minutes 17.97 seconds (1457.97 seconds total)