Starting phenix.real_space_refine on Sun Mar 10 14:40:24 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vv4_32137/03_2024/7vv4_32137_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vv4_32137/03_2024/7vv4_32137.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.97 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vv4_32137/03_2024/7vv4_32137.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vv4_32137/03_2024/7vv4_32137.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vv4_32137/03_2024/7vv4_32137_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vv4_32137/03_2024/7vv4_32137_updated.pdb" } resolution = 2.97 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 18 5.16 5 C 1483 2.51 5 N 338 2.21 5 O 342 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "R ARG 60": "NH1" <-> "NH2" Residue "R ASP 75": "OD1" <-> "OD2" Residue "R PHE 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 138": "NH1" <-> "NH2" Residue "R ARG 140": "NH1" <-> "NH2" Residue "R PHE 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 195": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 208": "NH1" <-> "NH2" Residue "R ARG 214": "NH1" <-> "NH2" Residue "R ARG 220": "NH1" <-> "NH2" Residue "R TYR 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 239": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 280": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 26": "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: 2181 Number of models: 1 Model: "" Number of chains: 3 Chain: "R" Number of atoms: 2101 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2101 Classifications: {'peptide': 263} Link IDs: {'PTRANS': 8, 'TRANS': 254} Chain: "L" Number of atoms: 52 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 52 Classifications: {'peptide': 6} Link IDs: {'TRANS': 5} Chain: "R" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 28 Unusual residues: {'CLR': 1} Classifications: {'undetermined': 1} Time building chain proxies: 1.85, per 1000 atoms: 0.85 Number of scatterers: 2181 At special positions: 0 Unit cell: (66.276, 73.64, 61.016, 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 18 16.00 O 342 8.00 N 338 7.00 C 1483 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS R 168 " - pdb=" SG CYS R 180 " distance=2.02 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: 0.93 Conformation dependent library (CDL) restraints added in 391.1 milliseconds 530 Ramachandran restraints generated. 265 Oldfield, 0 Emsley, 265 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 504 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 12 helices and 0 sheets defined 79.6% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.50 Creating SS restraints... Processing helix chain 'R' and resid 28 through 57 removed outlier: 3.691A pdb=" N ILE R 32 " --> pdb=" O LYS R 28 " (cutoff:3.500A) Proline residue: R 33 - end of helix removed outlier: 3.657A pdb=" N LEU R 36 " --> pdb=" O ILE R 32 " (cutoff:3.500A) Processing helix chain 'R' and resid 65 through 94 removed outlier: 3.657A pdb=" N LEU R 77 " --> pdb=" O GLY R 73 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N PHE R 78 " --> pdb=" O ALA R 74 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N TYR R 89 " --> pdb=" O ASN R 85 " (cutoff:3.500A) Processing helix chain 'R' and resid 105 through 132 Processing helix chain 'R' and resid 134 through 139 Processing helix chain 'R' and resid 145 through 168 removed outlier: 3.508A pdb=" N GLU R 164 " --> pdb=" O LEU R 160 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N PHE R 167 " --> pdb=" O LEU R 163 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N CYS R 168 " --> pdb=" O GLU R 164 " (cutoff:3.500A) Processing helix chain 'R' and resid 177 through 212 removed outlier: 3.898A pdb=" N THR R 182 " --> pdb=" O GLY R 178 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N PHE R 183 " --> pdb=" O TRP R 179 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE R 186 " --> pdb=" O THR R 182 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N THR R 187 " --> pdb=" O PHE R 183 " (cutoff:3.500A) Processing helix chain 'R' and resid 218 through 234 Processing helix chain 'R' and resid 237 through 243 Processing helix chain 'R' and resid 245 through 250 removed outlier: 3.503A pdb=" N ILE R 249 " --> pdb=" O LEU R 245 " (cutoff:3.500A) Processing helix chain 'R' and resid 253 through 258 removed outlier: 4.020A pdb=" N CYS R 258 " --> pdb=" O ASP R 254 " (cutoff:3.500A) Processing helix chain 'R' and resid 260 through 279 Proline residue: R 276 - end of helix Processing helix chain 'R' and resid 281 through 284 No H-bonds generated for 'chain 'R' and resid 281 through 284' 146 hydrogen bonds defined for protein. 438 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: 0.58 Time building geometry restraints manager: 1.01 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 400 1.33 - 1.45: 605 1.45 - 1.58: 1221 1.58 - 1.70: 1 1.70 - 1.82: 22 Bond restraints: 2249 Sorted by residual: bond pdb=" C17 CLR R 401 " pdb=" C20 CLR R 401 " ideal model delta sigma weight residual 1.535 1.621 -0.086 2.00e-02 2.50e+03 1.84e+01 bond pdb=" C HIS R 261 " pdb=" O HIS R 261 " ideal model delta sigma weight residual 1.244 1.217 0.027 9.80e-03 1.04e+04 7.64e+00 bond pdb=" C ASN R 271 " pdb=" O ASN R 271 " ideal model delta sigma weight residual 1.237 1.206 0.031 1.17e-02 7.31e+03 6.89e+00 bond pdb=" N PHE R 76 " pdb=" CA PHE R 76 " ideal model delta sigma weight residual 1.459 1.432 0.027 1.19e-02 7.06e+03 5.26e+00 bond pdb=" C LEU R 267 " pdb=" O LEU R 267 " ideal model delta sigma weight residual 1.236 1.210 0.026 1.15e-02 7.56e+03 5.19e+00 ... (remaining 2244 not shown) Histogram of bond angle deviations from ideal: 95.40 - 103.11: 15 103.11 - 110.82: 788 110.82 - 118.53: 960 118.53 - 126.24: 1251 126.24 - 133.95: 53 Bond angle restraints: 3067 Sorted by residual: angle pdb=" N LEU R 256 " pdb=" CA LEU R 256 " pdb=" C LEU R 256 " ideal model delta sigma weight residual 111.14 120.33 -9.19 1.08e+00 8.57e-01 7.24e+01 angle pdb=" N SER R 253 " pdb=" CA SER R 253 " pdb=" C SER R 253 " ideal model delta sigma weight residual 111.28 119.10 -7.82 1.09e+00 8.42e-01 5.14e+01 angle pdb=" N ILE R 260 " pdb=" CA ILE R 260 " pdb=" C ILE R 260 " ideal model delta sigma weight residual 110.72 117.16 -6.44 1.01e+00 9.80e-01 4.07e+01 angle pdb=" N ILE R 249 " pdb=" CA ILE R 249 " pdb=" C ILE R 249 " ideal model delta sigma weight residual 110.72 116.86 -6.14 1.01e+00 9.80e-01 3.70e+01 angle pdb=" N ILE R 246 " pdb=" CA ILE R 246 " pdb=" C ILE R 246 " ideal model delta sigma weight residual 110.72 116.82 -6.10 1.01e+00 9.80e-01 3.65e+01 ... (remaining 3062 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.12: 1114 14.12 - 28.25: 139 28.25 - 42.37: 53 42.37 - 56.49: 8 56.49 - 70.61: 5 Dihedral angle restraints: 1319 sinusoidal: 542 harmonic: 777 Sorted by residual: dihedral pdb=" C PHE L 25 " pdb=" N PHE L 25 " pdb=" CA PHE L 25 " pdb=" CB PHE L 25 " ideal model delta harmonic sigma weight residual -122.60 -139.87 17.27 0 2.50e+00 1.60e-01 4.77e+01 dihedral pdb=" N PHE L 26 " pdb=" C PHE L 26 " pdb=" CA PHE L 26 " pdb=" CB PHE L 26 " ideal model delta harmonic sigma weight residual 122.80 139.84 -17.04 0 2.50e+00 1.60e-01 4.65e+01 dihedral pdb=" C PHE L 26 " pdb=" N PHE L 26 " pdb=" CA PHE L 26 " pdb=" CB PHE L 26 " ideal model delta harmonic sigma weight residual -122.60 -139.42 16.82 0 2.50e+00 1.60e-01 4.53e+01 ... (remaining 1316 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.157: 344 0.157 - 0.313: 13 0.313 - 0.470: 3 0.470 - 0.627: 1 0.627 - 0.783: 1 Chirality restraints: 362 Sorted by residual: chirality pdb=" CA PHE L 26 " pdb=" N PHE L 26 " pdb=" C PHE L 26 " pdb=" CB PHE L 26 " both_signs ideal model delta sigma weight residual False 2.51 1.73 0.78 2.00e-01 2.50e+01 1.53e+01 chirality pdb=" CA PHE L 25 " pdb=" N PHE L 25 " pdb=" C PHE L 25 " pdb=" CB PHE L 25 " both_signs ideal model delta sigma weight residual False 2.51 1.94 0.57 2.00e-01 2.50e+01 8.18e+00 chirality pdb=" CA HIS R 261 " pdb=" N HIS R 261 " pdb=" C HIS R 261 " pdb=" CB HIS R 261 " both_signs ideal model delta sigma weight residual False 2.51 2.04 0.47 2.00e-01 2.50e+01 5.52e+00 ... (remaining 359 not shown) Planarity restraints: 356 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ILE R 32 " -0.046 5.00e-02 4.00e+02 6.89e-02 7.59e+00 pdb=" N PRO R 33 " 0.119 5.00e-02 4.00e+02 pdb=" CA PRO R 33 " -0.035 5.00e-02 4.00e+02 pdb=" CD PRO R 33 " -0.039 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA ILE R 241 " -0.010 2.00e-02 2.50e+03 2.17e-02 4.69e+00 pdb=" C ILE R 241 " 0.037 2.00e-02 2.50e+03 pdb=" O ILE R 241 " -0.015 2.00e-02 2.50e+03 pdb=" N GLN R 242 " -0.013 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THR R 30 " -0.006 2.00e-02 2.50e+03 1.27e-02 1.62e+00 pdb=" C THR R 30 " 0.022 2.00e-02 2.50e+03 pdb=" O THR R 30 " -0.008 2.00e-02 2.50e+03 pdb=" N LEU R 31 " -0.007 2.00e-02 2.50e+03 ... (remaining 353 not shown) Histogram of nonbonded interaction distances: 1.60 - 2.26: 4 2.26 - 2.92: 869 2.92 - 3.58: 3276 3.58 - 4.24: 4697 4.24 - 4.90: 8095 Nonbonded interactions: 16941 Sorted by model distance: nonbonded pdb=" OD1 ASP R 75 " pdb=" OG SER R 272 " model vdw 1.600 2.440 nonbonded pdb=" O THR R 107 " pdb=" OG SER R 161 " model vdw 2.237 2.440 nonbonded pdb=" OD1 ASP R 75 " pdb=" CB SER R 272 " model vdw 2.247 3.440 nonbonded pdb=" CB SER R 177 " pdb=" SG CYS L 22 " model vdw 2.259 3.800 nonbonded pdb=" OH TYR R 113 " pdb=" O GLY R 236 " model vdw 2.309 2.440 ... (remaining 16936 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== 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: 0.190 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.920 Check model and map are aligned: 0.030 Set scattering table: 0.020 Process input model: 11.450 Find NCS groups from input model: 0.060 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:12.180 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 24.870 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7634 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 : 0.007 0.086 2249 Z= 0.428 Angle : 1.197 12.523 3067 Z= 0.708 Chirality : 0.091 0.783 362 Planarity : 0.006 0.069 356 Dihedral : 14.733 70.611 812 Min Nonbonded Distance : 1.600 Molprobity Statistics. All-atom Clashscore : 15.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.15 % Favored : 95.85 % Rotamer: Outliers : 3.75 % Allowed : 4.58 % Favored : 91.67 % Cbeta Deviations : 0.79 % 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: -0.53 (0.49), residues: 265 helix: 0.47 (0.35), residues: 204 sheet: None (None), residues: 0 loop : -3.09 (0.60), residues: 61 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP R 250 HIS 0.004 0.002 HIS R 261 PHE 0.016 0.002 PHE L 26 TYR 0.011 0.003 TYR R 279 ARG 0.009 0.001 ARG R 61 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 530 Ramachandran restraints generated. 265 Oldfield, 0 Emsley, 265 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 530 Ramachandran restraints generated. 265 Oldfield, 0 Emsley, 265 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 56 residues out of total 240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 47 time to evaluate : 0.229 Fit side-chains outliers start: 9 outliers final: 4 residues processed: 52 average time/residue: 0.6203 time to fit residues: 33.5708 Evaluate side-chains 44 residues out of total 240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 40 time to evaluate : 0.254 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 246 ILE Chi-restraints excluded: chain R residue 250 TRP Chi-restraints excluded: chain R residue 263 VAL Chi-restraints excluded: chain L residue 26 PHE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 26 random chunks: chunk 21 optimal weight: 0.5980 chunk 19 optimal weight: 2.9990 chunk 10 optimal weight: 0.0010 chunk 6 optimal weight: 0.9990 chunk 13 optimal weight: 3.9990 chunk 20 optimal weight: 2.9990 chunk 7 optimal weight: 0.8980 chunk 12 optimal weight: 0.8980 chunk 15 optimal weight: 2.9990 chunk 23 optimal weight: 0.6980 chunk 16 optimal weight: 0.6980 overall best weight: 0.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 24 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7613 moved from start: 0.1953 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.022 2249 Z= 0.186 Angle : 0.630 8.403 3067 Z= 0.297 Chirality : 0.041 0.309 362 Planarity : 0.004 0.050 356 Dihedral : 8.981 52.711 357 Min Nonbonded Distance : 2.195 Molprobity Statistics. All-atom Clashscore : 8.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.02 % Favored : 96.98 % Rotamer: Outliers : 3.75 % Allowed : 15.00 % Favored : 81.25 % 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: 1.26 (0.52), residues: 265 helix: 1.91 (0.36), residues: 205 sheet: None (None), residues: 0 loop : -3.20 (0.62), residues: 60 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP R 248 HIS 0.002 0.001 HIS R 261 PHE 0.017 0.001 PHE R 257 TYR 0.009 0.002 TYR R 113 ARG 0.002 0.000 ARG R 60 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 530 Ramachandran restraints generated. 265 Oldfield, 0 Emsley, 265 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 530 Ramachandran restraints generated. 265 Oldfield, 0 Emsley, 265 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 57 residues out of total 240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 48 time to evaluate : 0.238 Fit side-chains REVERT: R 222 TYR cc_start: 0.6853 (OUTLIER) cc_final: 0.6189 (p90) REVERT: R 248 TRP cc_start: 0.7335 (m100) cc_final: 0.6920 (m100) outliers start: 9 outliers final: 3 residues processed: 52 average time/residue: 0.6437 time to fit residues: 34.7728 Evaluate side-chains 45 residues out of total 240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 41 time to evaluate : 0.235 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 38 LEU Chi-restraints excluded: chain R residue 199 CYS Chi-restraints excluded: chain R residue 222 TYR Chi-restraints excluded: chain R residue 226 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 26 random chunks: chunk 6 optimal weight: 2.9990 chunk 23 optimal weight: 0.9990 chunk 25 optimal weight: 0.3980 chunk 21 optimal weight: 0.9980 chunk 8 optimal weight: 2.9990 chunk 18 optimal weight: 0.7980 chunk 17 optimal weight: 0.7980 chunk 12 optimal weight: 0.7980 chunk 2 optimal weight: 3.9990 chunk 11 optimal weight: 3.9990 chunk 15 optimal weight: 0.6980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7634 moved from start: 0.2245 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 2249 Z= 0.189 Angle : 0.629 9.197 3067 Z= 0.289 Chirality : 0.042 0.305 362 Planarity : 0.003 0.043 356 Dihedral : 7.986 48.653 350 Min Nonbonded Distance : 2.188 Molprobity Statistics. All-atom Clashscore : 9.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.26 % Favored : 97.74 % Rotamer: Outliers : 3.33 % Allowed : 21.67 % Favored : 75.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: 1.87 (0.53), residues: 265 helix: 2.31 (0.37), residues: 206 sheet: None (None), residues: 0 loop : -2.91 (0.65), residues: 59 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP R 248 HIS 0.002 0.001 HIS R 261 PHE 0.018 0.001 PHE L 25 TYR 0.010 0.002 TYR R 222 ARG 0.002 0.000 ARG R 138 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 530 Ramachandran restraints generated. 265 Oldfield, 0 Emsley, 265 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 530 Ramachandran restraints generated. 265 Oldfield, 0 Emsley, 265 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 56 residues out of total 240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 48 time to evaluate : 0.288 Fit side-chains REVERT: R 28 LYS cc_start: 0.7430 (OUTLIER) cc_final: 0.6552 (tmtm) REVERT: R 222 TYR cc_start: 0.6812 (OUTLIER) cc_final: 0.6245 (p90) outliers start: 8 outliers final: 4 residues processed: 49 average time/residue: 0.7103 time to fit residues: 36.2169 Evaluate side-chains 50 residues out of total 240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 44 time to evaluate : 0.246 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 28 LYS Chi-restraints excluded: chain R residue 38 LEU Chi-restraints excluded: chain R residue 199 CYS Chi-restraints excluded: chain R residue 222 TYR Chi-restraints excluded: chain R residue 226 LEU Chi-restraints excluded: chain R residue 246 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 26 random chunks: chunk 23 optimal weight: 0.7980 chunk 25 optimal weight: 0.2980 chunk 12 optimal weight: 0.5980 chunk 22 optimal weight: 1.9990 chunk 6 optimal weight: 0.9980 chunk 20 optimal weight: 0.9990 chunk 14 optimal weight: 2.9990 chunk 0 optimal weight: 5.9990 chunk 18 optimal weight: 0.0970 chunk 10 optimal weight: 0.6980 chunk 21 optimal weight: 0.5980 overall best weight: 0.4578 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7606 moved from start: 0.2649 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 2249 Z= 0.157 Angle : 0.598 10.056 3067 Z= 0.273 Chirality : 0.040 0.302 362 Planarity : 0.003 0.038 356 Dihedral : 7.943 49.825 350 Min Nonbonded Distance : 2.156 Molprobity Statistics. All-atom Clashscore : 9.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.89 % Favored : 98.11 % Rotamer: Outliers : 5.42 % Allowed : 22.92 % Favored : 71.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.14 (0.53), residues: 265 helix: 2.51 (0.36), residues: 206 sheet: None (None), residues: 0 loop : -2.84 (0.65), residues: 59 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP R 248 HIS 0.001 0.000 HIS R 261 PHE 0.021 0.001 PHE L 25 TYR 0.010 0.002 TYR R 222 ARG 0.001 0.000 ARG R 60 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 530 Ramachandran restraints generated. 265 Oldfield, 0 Emsley, 265 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 530 Ramachandran restraints generated. 265 Oldfield, 0 Emsley, 265 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 64 residues out of total 240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 51 time to evaluate : 0.248 Fit side-chains REVERT: R 28 LYS cc_start: 0.7396 (OUTLIER) cc_final: 0.6529 (tmtm) REVERT: R 222 TYR cc_start: 0.6783 (OUTLIER) cc_final: 0.6245 (p90) outliers start: 13 outliers final: 5 residues processed: 55 average time/residue: 0.5417 time to fit residues: 31.1982 Evaluate side-chains 50 residues out of total 240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 43 time to evaluate : 0.245 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 28 LYS Chi-restraints excluded: chain R residue 199 CYS Chi-restraints excluded: chain R residue 222 TYR Chi-restraints excluded: chain R residue 226 LEU Chi-restraints excluded: chain R residue 230 LEU Chi-restraints excluded: chain R residue 246 ILE Chi-restraints excluded: chain R residue 273 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 26 random chunks: chunk 17 optimal weight: 1.9990 chunk 0 optimal weight: 6.9990 chunk 12 optimal weight: 0.4980 chunk 22 optimal weight: 0.8980 chunk 6 optimal weight: 0.7980 chunk 8 optimal weight: 1.9990 chunk 4 optimal weight: 0.5980 chunk 14 optimal weight: 5.9990 chunk 25 optimal weight: 0.9990 chunk 20 optimal weight: 0.8980 chunk 11 optimal weight: 0.5980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7638 moved from start: 0.2669 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 2249 Z= 0.176 Angle : 0.598 8.151 3067 Z= 0.279 Chirality : 0.042 0.302 362 Planarity : 0.003 0.036 356 Dihedral : 7.908 50.315 350 Min Nonbonded Distance : 2.162 Molprobity Statistics. All-atom Clashscore : 8.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.26 % Favored : 97.74 % Rotamer: Outliers : 5.00 % Allowed : 27.92 % Favored : 67.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.29 (0.53), residues: 265 helix: 2.56 (0.37), residues: 206 sheet: None (None), residues: 0 loop : -2.57 (0.65), residues: 59 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.001 TRP R 248 HIS 0.002 0.001 HIS R 261 PHE 0.021 0.001 PHE L 25 TYR 0.011 0.002 TYR R 222 ARG 0.004 0.000 ARG R 60 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 530 Ramachandran restraints generated. 265 Oldfield, 0 Emsley, 265 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 530 Ramachandran restraints generated. 265 Oldfield, 0 Emsley, 265 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 61 residues out of total 240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 49 time to evaluate : 0.227 Fit side-chains REVERT: R 28 LYS cc_start: 0.7389 (OUTLIER) cc_final: 0.6532 (tmtm) REVERT: R 216 LEU cc_start: 0.8304 (mp) cc_final: 0.7811 (mp) REVERT: R 222 TYR cc_start: 0.6771 (OUTLIER) cc_final: 0.6270 (p90) outliers start: 12 outliers final: 4 residues processed: 54 average time/residue: 0.6510 time to fit residues: 36.5317 Evaluate side-chains 50 residues out of total 240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 44 time to evaluate : 0.251 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 28 LYS Chi-restraints excluded: chain R residue 199 CYS Chi-restraints excluded: chain R residue 222 TYR Chi-restraints excluded: chain R residue 226 LEU Chi-restraints excluded: chain R residue 246 ILE Chi-restraints excluded: chain R residue 273 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 26 random chunks: chunk 2 optimal weight: 4.9990 chunk 8 optimal weight: 0.6980 chunk 13 optimal weight: 1.9990 chunk 24 optimal weight: 0.8980 chunk 14 optimal weight: 0.7980 chunk 18 optimal weight: 0.6980 chunk 21 optimal weight: 0.9990 chunk 25 optimal weight: 0.7980 chunk 15 optimal weight: 1.9990 chunk 11 optimal weight: 0.6980 chunk 10 optimal weight: 0.6980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 261 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7647 moved from start: 0.2848 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 2249 Z= 0.183 Angle : 0.619 8.897 3067 Z= 0.288 Chirality : 0.042 0.300 362 Planarity : 0.003 0.036 356 Dihedral : 8.006 51.366 350 Min Nonbonded Distance : 2.174 Molprobity Statistics. All-atom Clashscore : 9.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.64 % Favored : 97.36 % Rotamer: Outliers : 5.42 % Allowed : 27.92 % Favored : 66.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.26 (0.53), residues: 265 helix: 2.52 (0.37), residues: 206 sheet: None (None), residues: 0 loop : -2.48 (0.67), residues: 59 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP R 248 HIS 0.002 0.001 HIS R 261 PHE 0.028 0.001 PHE L 25 TYR 0.011 0.002 TYR R 222 ARG 0.007 0.001 ARG R 60 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 530 Ramachandran restraints generated. 265 Oldfield, 0 Emsley, 265 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 530 Ramachandran restraints generated. 265 Oldfield, 0 Emsley, 265 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 61 residues out of total 240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 48 time to evaluate : 0.285 Fit side-chains REVERT: R 222 TYR cc_start: 0.6756 (OUTLIER) cc_final: 0.6250 (p90) outliers start: 13 outliers final: 5 residues processed: 53 average time/residue: 0.5445 time to fit residues: 30.1984 Evaluate side-chains 50 residues out of total 240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 44 time to evaluate : 0.253 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 199 CYS Chi-restraints excluded: chain R residue 218 LEU Chi-restraints excluded: chain R residue 222 TYR Chi-restraints excluded: chain R residue 226 LEU Chi-restraints excluded: chain R residue 246 ILE Chi-restraints excluded: chain R residue 273 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 26 random chunks: chunk 14 optimal weight: 0.0030 chunk 7 optimal weight: 1.9990 chunk 4 optimal weight: 0.9990 chunk 15 optimal weight: 4.9990 chunk 17 optimal weight: 0.5980 chunk 12 optimal weight: 0.5980 chunk 2 optimal weight: 2.9990 chunk 19 optimal weight: 0.9990 chunk 22 optimal weight: 0.1980 chunk 24 optimal weight: 0.9990 chunk 21 optimal weight: 0.7980 overall best weight: 0.4390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7619 moved from start: 0.3000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.021 2249 Z= 0.160 Angle : 0.663 10.292 3067 Z= 0.297 Chirality : 0.044 0.302 362 Planarity : 0.003 0.036 356 Dihedral : 8.035 52.387 350 Min Nonbonded Distance : 2.175 Molprobity Statistics. All-atom Clashscore : 9.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.89 % Favored : 98.11 % Rotamer: Outliers : 4.17 % Allowed : 30.42 % Favored : 65.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.30 (0.53), residues: 265 helix: 2.56 (0.37), residues: 206 sheet: None (None), residues: 0 loop : -2.53 (0.65), residues: 59 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP R 248 HIS 0.002 0.001 HIS R 261 PHE 0.010 0.001 PHE R 183 TYR 0.011 0.002 TYR R 222 ARG 0.006 0.000 ARG R 60 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 530 Ramachandran restraints generated. 265 Oldfield, 0 Emsley, 265 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 530 Ramachandran restraints generated. 265 Oldfield, 0 Emsley, 265 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 57 residues out of total 240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 47 time to evaluate : 0.220 Fit side-chains REVERT: R 222 TYR cc_start: 0.6741 (OUTLIER) cc_final: 0.6282 (p90) REVERT: R 250 TRP cc_start: 0.7004 (OUTLIER) cc_final: 0.6388 (m-90) REVERT: R 251 LYS cc_start: 0.7219 (OUTLIER) cc_final: 0.6914 (tptm) outliers start: 10 outliers final: 3 residues processed: 49 average time/residue: 0.6222 time to fit residues: 31.7281 Evaluate side-chains 48 residues out of total 240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 42 time to evaluate : 0.220 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 86 CYS Chi-restraints excluded: chain R residue 222 TYR Chi-restraints excluded: chain R residue 226 LEU Chi-restraints excluded: chain R residue 250 TRP Chi-restraints excluded: chain R residue 251 LYS Chi-restraints excluded: chain R residue 273 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 26 random chunks: chunk 23 optimal weight: 3.9990 chunk 24 optimal weight: 0.8980 chunk 14 optimal weight: 0.5980 chunk 10 optimal weight: 0.6980 chunk 18 optimal weight: 0.7980 chunk 7 optimal weight: 1.9990 chunk 21 optimal weight: 0.9980 chunk 22 optimal weight: 0.8980 chunk 15 optimal weight: 0.8980 chunk 11 optimal weight: 0.9980 chunk 17 optimal weight: 0.8980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 261 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7659 moved from start: 0.3060 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 2249 Z= 0.196 Angle : 0.666 10.571 3067 Z= 0.304 Chirality : 0.045 0.296 362 Planarity : 0.003 0.036 356 Dihedral : 8.064 53.203 350 Min Nonbonded Distance : 2.187 Molprobity Statistics. All-atom Clashscore : 9.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.89 % Favored : 98.11 % Rotamer: Outliers : 5.83 % Allowed : 30.00 % Favored : 64.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.20 (0.53), residues: 265 helix: 2.54 (0.37), residues: 204 sheet: None (None), residues: 0 loop : -2.59 (0.67), residues: 61 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP R 154 HIS 0.002 0.001 HIS R 261 PHE 0.035 0.001 PHE L 25 TYR 0.011 0.002 TYR R 222 ARG 0.006 0.000 ARG R 60 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 530 Ramachandran restraints generated. 265 Oldfield, 0 Emsley, 265 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 530 Ramachandran restraints generated. 265 Oldfield, 0 Emsley, 265 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 58 residues out of total 240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 44 time to evaluate : 0.242 Fit side-chains REVERT: R 222 TYR cc_start: 0.6728 (OUTLIER) cc_final: 0.6266 (p90) REVERT: R 250 TRP cc_start: 0.7099 (OUTLIER) cc_final: 0.6396 (m-90) REVERT: R 251 LYS cc_start: 0.7206 (OUTLIER) cc_final: 0.6860 (tptm) outliers start: 14 outliers final: 5 residues processed: 52 average time/residue: 0.6021 time to fit residues: 32.6178 Evaluate side-chains 52 residues out of total 240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 44 time to evaluate : 0.253 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 199 CYS Chi-restraints excluded: chain R residue 222 TYR Chi-restraints excluded: chain R residue 226 LEU Chi-restraints excluded: chain R residue 230 LEU Chi-restraints excluded: chain R residue 246 ILE Chi-restraints excluded: chain R residue 250 TRP Chi-restraints excluded: chain R residue 251 LYS Chi-restraints excluded: chain R residue 273 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 26 random chunks: chunk 25 optimal weight: 1.9990 chunk 23 optimal weight: 4.9990 chunk 20 optimal weight: 0.5980 chunk 2 optimal weight: 3.9990 chunk 15 optimal weight: 0.3980 chunk 12 optimal weight: 0.5980 chunk 16 optimal weight: 0.8980 chunk 21 optimal weight: 0.8980 chunk 6 optimal weight: 0.7980 chunk 19 optimal weight: 0.0980 chunk 3 optimal weight: 0.9990 overall best weight: 0.4980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7618 moved from start: 0.3242 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.022 2249 Z= 0.169 Angle : 0.687 10.284 3067 Z= 0.313 Chirality : 0.045 0.290 362 Planarity : 0.004 0.045 356 Dihedral : 8.159 54.581 350 Min Nonbonded Distance : 2.183 Molprobity Statistics. All-atom Clashscore : 10.36 Ramachandran Plot: Outliers : 0.38 % Allowed : 1.13 % Favored : 98.49 % Rotamer: Outliers : 3.33 % Allowed : 32.50 % Favored : 64.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.33 (0.54), residues: 265 helix: 2.65 (0.37), residues: 204 sheet: None (None), residues: 0 loop : -2.59 (0.66), residues: 61 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP R 154 HIS 0.003 0.001 HIS R 144 PHE 0.015 0.001 PHE R 183 TYR 0.011 0.002 TYR R 222 ARG 0.010 0.001 ARG R 60 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 530 Ramachandran restraints generated. 265 Oldfield, 0 Emsley, 265 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 530 Ramachandran restraints generated. 265 Oldfield, 0 Emsley, 265 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 53 residues out of total 240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 45 time to evaluate : 0.182 Fit side-chains REVERT: R 222 TYR cc_start: 0.6723 (OUTLIER) cc_final: 0.6266 (p90) REVERT: R 250 TRP cc_start: 0.6967 (OUTLIER) cc_final: 0.6426 (m-90) outliers start: 8 outliers final: 5 residues processed: 47 average time/residue: 0.5333 time to fit residues: 26.2245 Evaluate side-chains 51 residues out of total 240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 44 time to evaluate : 0.226 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 199 CYS Chi-restraints excluded: chain R residue 222 TYR Chi-restraints excluded: chain R residue 226 LEU Chi-restraints excluded: chain R residue 230 LEU Chi-restraints excluded: chain R residue 237 LEU Chi-restraints excluded: chain R residue 250 TRP Chi-restraints excluded: chain R residue 273 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 26 random chunks: chunk 5 optimal weight: 0.8980 chunk 20 optimal weight: 1.9990 chunk 8 optimal weight: 0.7980 chunk 21 optimal weight: 0.7980 chunk 2 optimal weight: 3.9990 chunk 3 optimal weight: 0.9980 chunk 18 optimal weight: 0.6980 chunk 1 optimal weight: 0.8980 chunk 14 optimal weight: 0.0470 chunk 23 optimal weight: 4.9990 chunk 13 optimal weight: 0.9980 overall best weight: 0.6478 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7634 moved from start: 0.3304 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.023 2249 Z= 0.187 Angle : 0.694 9.854 3067 Z= 0.318 Chirality : 0.045 0.286 362 Planarity : 0.004 0.040 356 Dihedral : 8.257 56.084 350 Min Nonbonded Distance : 2.178 Molprobity Statistics. All-atom Clashscore : 10.81 Ramachandran Plot: Outliers : 0.38 % Allowed : 1.89 % Favored : 97.74 % Rotamer: Outliers : 2.92 % Allowed : 33.33 % Favored : 63.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.29 (0.53), residues: 265 helix: 2.64 (0.37), residues: 203 sheet: None (None), residues: 0 loop : -2.60 (0.65), residues: 62 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP R 154 HIS 0.002 0.001 HIS R 261 PHE 0.034 0.001 PHE L 25 TYR 0.011 0.002 TYR R 222 ARG 0.009 0.001 ARG R 60 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 530 Ramachandran restraints generated. 265 Oldfield, 0 Emsley, 265 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 530 Ramachandran restraints generated. 265 Oldfield, 0 Emsley, 265 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 51 residues out of total 240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 44 time to evaluate : 0.262 Fit side-chains REVERT: R 222 TYR cc_start: 0.6710 (OUTLIER) cc_final: 0.6248 (p90) REVERT: R 250 TRP cc_start: 0.6935 (OUTLIER) cc_final: 0.6579 (m-90) outliers start: 7 outliers final: 4 residues processed: 47 average time/residue: 0.5815 time to fit residues: 28.5960 Evaluate side-chains 50 residues out of total 240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 44 time to evaluate : 0.260 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 199 CYS Chi-restraints excluded: chain R residue 222 TYR Chi-restraints excluded: chain R residue 226 LEU Chi-restraints excluded: chain R residue 237 LEU Chi-restraints excluded: chain R residue 250 TRP Chi-restraints excluded: chain R residue 273 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 26 random chunks: chunk 17 optimal weight: 0.5980 chunk 0 optimal weight: 5.9990 chunk 16 optimal weight: 0.7980 chunk 15 optimal weight: 1.9990 chunk 14 optimal weight: 6.9990 chunk 10 optimal weight: 0.2980 chunk 9 optimal weight: 0.6980 chunk 25 optimal weight: 0.5980 chunk 24 optimal weight: 2.9990 chunk 4 optimal weight: 0.7980 chunk 3 optimal weight: 1.9990 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4029 r_free = 0.4029 target = 0.146697 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3698 r_free = 0.3698 target = 0.118354 restraints weight = 3183.065| |-----------------------------------------------------------------------------| r_work (start): 0.3687 rms_B_bonded: 2.76 r_work: 0.3560 rms_B_bonded: 3.37 restraints_weight: 0.5000 r_work (final): 0.3560 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7376 moved from start: 0.3363 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.023 2249 Z= 0.185 Angle : 0.702 9.923 3067 Z= 0.320 Chirality : 0.045 0.283 362 Planarity : 0.003 0.038 356 Dihedral : 8.364 57.985 350 Min Nonbonded Distance : 2.178 Molprobity Statistics. All-atom Clashscore : 11.03 Ramachandran Plot: Outliers : 0.38 % Allowed : 1.89 % Favored : 97.74 % Rotamer: Outliers : 2.92 % Allowed : 33.75 % Favored : 63.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.27 (0.53), residues: 265 helix: 2.62 (0.37), residues: 203 sheet: None (None), residues: 0 loop : -2.60 (0.65), residues: 62 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP R 154 HIS 0.002 0.001 HIS R 261 PHE 0.016 0.001 PHE R 183 TYR 0.011 0.002 TYR R 222 ARG 0.009 0.001 ARG R 60 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1213.87 seconds wall clock time: 22 minutes 27.96 seconds (1347.96 seconds total)