Starting phenix.real_space_refine on Fri Aug 2 12:53:02 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wcc_37438/08_2024/8wcc_37438.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wcc_37438/08_2024/8wcc_37438.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.04 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wcc_37438/08_2024/8wcc_37438.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wcc_37438/08_2024/8wcc_37438.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wcc_37438/08_2024/8wcc_37438.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8wcc_37438/08_2024/8wcc_37438.cif" } resolution = 3.04 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.001 sd= 0.019 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 15 5.16 5 C 1376 2.51 5 N 325 2.21 5 O 340 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "R PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/chem_data/mon_lib" Total number of atoms: 2056 Number of models: 1 Model: "" Number of chains: 2 Chain: "R" Number of atoms: 2049 Number of conformers: 1 Conformer: "" Number of residues, atoms: 270, 2049 Classifications: {'peptide': 270} Incomplete info: {'truncation_to_alanine': 30} Link IDs: {'PTRANS': 12, 'TRANS': 257} Chain breaks: 3 Unresolved non-hydrogen bonds: 110 Unresolved non-hydrogen angles: 136 Unresolved non-hydrogen dihedrals: 96 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 1, 'ASP:plan': 2, 'PHE:plan': 2, 'GLU:plan': 3, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 61 Chain: "R" Number of atoms: 7 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 7 Unusual residues: {'HAI': 1} Classifications: {'undetermined': 1} Time building chain proxies: 2.29, per 1000 atoms: 1.11 Number of scatterers: 2056 At special positions: 0 Unit cell: (57.96, 72.68, 69, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 15 16.00 O 340 8.00 N 325 7.00 C 1376 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: 0.76 Conformation dependent library (CDL) restraints added in 390.7 milliseconds 524 Ramachandran restraints generated. 262 Oldfield, 0 Emsley, 262 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 514 Finding SS restraints... Secondary structure from input PDB file: 9 helices and 0 sheets defined 81.5% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.17 Creating SS restraints... Processing helix chain 'R' and resid 23 through 50 removed outlier: 3.508A pdb=" N ILE R 32 " --> pdb=" O LEU R 28 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ILE R 42 " --> pdb=" O VAL R 38 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N VAL R 43 " --> pdb=" O GLY R 39 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N HIS R 49 " --> pdb=" O ILE R 45 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N PHE R 50 " --> pdb=" O SER R 46 " (cutoff:3.500A) Processing helix chain 'R' and resid 57 through 84 removed outlier: 3.808A pdb=" N LEU R 61 " --> pdb=" O THR R 57 " (cutoff:3.500A) Proline residue: R 77 - end of helix removed outlier: 3.756A pdb=" N VAL R 84 " --> pdb=" O MET R 80 " (cutoff:3.500A) Processing helix chain 'R' and resid 91 through 122 removed outlier: 3.511A pdb=" N CYS R 95 " --> pdb=" O GLY R 91 " (cutoff:3.500A) removed outlier: 4.201A pdb=" N LYS R 96 " --> pdb=" O GLU R 92 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N VAL R 97 " --> pdb=" O ILE R 93 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N PHE R 111 " --> pdb=" O SER R 107 " (cutoff:3.500A) Processing helix chain 'R' and resid 129 through 134 Processing helix chain 'R' and resid 135 through 160 removed outlier: 3.735A pdb=" N ILE R 139 " --> pdb=" O ASN R 135 " (cutoff:3.500A) Proline residue: R 150 - end of helix Processing helix chain 'R' and resid 186 through 225 removed outlier: 3.944A pdb=" N VAL R 191 " --> pdb=" O LYS R 187 " (cutoff:3.500A) Proline residue: R 201 - end of helix removed outlier: 3.674A pdb=" N MET R 205 " --> pdb=" O PRO R 201 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ALA R 220 " --> pdb=" O ALA R 216 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N ARG R 221 " --> pdb=" O LYS R 217 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N SER R 222 " --> pdb=" O GLY R 218 " (cutoff:3.500A) Processing helix chain 'R' and resid 246 through 271 removed outlier: 3.592A pdb=" N PHE R 257 " --> pdb=" O MET R 253 " (cutoff:3.500A) Proline residue: R 263 - end of helix Processing helix chain 'R' and resid 279 through 303 removed outlier: 3.515A pdb=" N ASN R 283 " --> pdb=" O PRO R 279 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ASP R 284 " --> pdb=" O PRO R 280 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N ALA R 285 " --> pdb=" O SER R 281 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LEU R 286 " --> pdb=" O LEU R 282 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N TYR R 287 " --> pdb=" O ASN R 283 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N TRP R 288 " --> pdb=" O ASP R 284 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N PHE R 289 " --> pdb=" O ALA R 285 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU R 296 " --> pdb=" O LEU R 292 " (cutoff:3.500A) Proline residue: R 298 - end of helix removed outlier: 3.608A pdb=" N PHE R 303 " --> pdb=" O MET R 299 " (cutoff:3.500A) Processing helix chain 'R' and resid 305 through 313 142 hydrogen bonds defined for protein. 426 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: 0.46 Time building geometry restraints manager: 0.75 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.31: 322 1.31 - 1.44: 622 1.44 - 1.57: 1138 1.57 - 1.69: 6 1.69 - 1.82: 24 Bond restraints: 2112 Sorted by residual: bond pdb=" CA SER R 182 " pdb=" C SER R 182 " ideal model delta sigma weight residual 1.524 1.453 0.071 8.10e-03 1.52e+04 7.68e+01 bond pdb=" CA ILE R 75 " pdb=" C ILE R 75 " ideal model delta sigma weight residual 1.524 1.443 0.081 1.23e-02 6.61e+03 4.34e+01 bond pdb=" CA LEU R 164 " pdb=" CB LEU R 164 " ideal model delta sigma weight residual 1.527 1.445 0.082 1.30e-02 5.92e+03 4.02e+01 bond pdb=" CA GLU R 169 " pdb=" C GLU R 169 " ideal model delta sigma weight residual 1.524 1.443 0.080 1.29e-02 6.01e+03 3.88e+01 bond pdb=" CA TYR R 305 " pdb=" C TYR R 305 " ideal model delta sigma weight residual 1.528 1.601 -0.073 1.18e-02 7.18e+03 3.84e+01 ... (remaining 2107 not shown) Histogram of bond angle deviations from ideal: 97.15 - 104.66: 69 104.66 - 112.17: 973 112.17 - 119.67: 884 119.67 - 127.18: 923 127.18 - 134.69: 31 Bond angle restraints: 2880 Sorted by residual: angle pdb=" N ASN R 163 " pdb=" CA ASN R 163 " pdb=" C ASN R 163 " ideal model delta sigma weight residual 112.04 97.79 14.25 1.44e+00 4.82e-01 9.80e+01 angle pdb=" N TYR R 305 " pdb=" CA TYR R 305 " pdb=" C TYR R 305 " ideal model delta sigma weight residual 109.93 120.73 -10.80 1.24e+00 6.50e-01 7.59e+01 angle pdb=" N GLU R 168 " pdb=" CA GLU R 168 " pdb=" C GLU R 168 " ideal model delta sigma weight residual 111.33 121.84 -10.51 1.21e+00 6.83e-01 7.54e+01 angle pdb=" N ILE R 47 " pdb=" CA ILE R 47 " pdb=" C ILE R 47 " ideal model delta sigma weight residual 111.44 122.98 -11.54 1.34e+00 5.57e-01 7.42e+01 angle pdb=" N GLU R 92 " pdb=" CA GLU R 92 " pdb=" C GLU R 92 " ideal model delta sigma weight residual 111.71 121.32 -9.61 1.15e+00 7.56e-01 6.98e+01 ... (remaining 2875 not shown) Histogram of dihedral angle deviations from ideal: 0.01 - 22.85: 1124 22.85 - 45.69: 81 45.69 - 68.53: 13 68.53 - 91.38: 2 91.38 - 114.22: 1 Dihedral angle restraints: 1221 sinusoidal: 428 harmonic: 793 Sorted by residual: dihedral pdb=" C LEU R 178 " pdb=" N LEU R 178 " pdb=" CA LEU R 178 " pdb=" CB LEU R 178 " ideal model delta harmonic sigma weight residual -122.60 -136.08 13.48 0 2.50e+00 1.60e-01 2.91e+01 dihedral pdb=" N LEU R 178 " pdb=" C LEU R 178 " pdb=" CA LEU R 178 " pdb=" CB LEU R 178 " ideal model delta harmonic sigma weight residual 122.80 136.08 -13.28 0 2.50e+00 1.60e-01 2.82e+01 dihedral pdb=" N PHE R 304 " pdb=" C PHE R 304 " pdb=" CA PHE R 304 " pdb=" CB PHE R 304 " ideal model delta harmonic sigma weight residual 122.80 109.67 13.13 0 2.50e+00 1.60e-01 2.76e+01 ... (remaining 1218 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.115: 239 0.115 - 0.230: 61 0.230 - 0.345: 27 0.345 - 0.460: 12 0.460 - 0.575: 4 Chirality restraints: 343 Sorted by residual: chirality pdb=" CA LEU R 178 " pdb=" N LEU R 178 " pdb=" C LEU R 178 " pdb=" CB LEU R 178 " both_signs ideal model delta sigma weight residual False 2.51 1.94 0.58 2.00e-01 2.50e+01 8.27e+00 chirality pdb=" CA MET R 76 " pdb=" N MET R 76 " pdb=" C MET R 76 " pdb=" CB MET R 76 " both_signs ideal model delta sigma weight residual False 2.51 1.99 0.52 2.00e-01 2.50e+01 6.78e+00 chirality pdb=" CA ASP R 271 " pdb=" N ASP R 271 " pdb=" C ASP R 271 " pdb=" CB ASP R 271 " both_signs ideal model delta sigma weight residual False 2.51 2.01 0.50 2.00e-01 2.50e+01 6.29e+00 ... (remaining 340 not shown) Planarity restraints: 344 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C MET R 76 " 0.086 5.00e-02 4.00e+02 1.28e-01 2.60e+01 pdb=" N PRO R 77 " -0.220 5.00e-02 4.00e+02 pdb=" CA PRO R 77 " 0.063 5.00e-02 4.00e+02 pdb=" CD PRO R 77 " 0.071 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA LYS R 165 " 0.025 2.00e-02 2.50e+03 4.86e-02 2.36e+01 pdb=" C LYS R 165 " -0.084 2.00e-02 2.50e+03 pdb=" O LYS R 165 " 0.031 2.00e-02 2.50e+03 pdb=" N GLY R 166 " 0.028 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ASN R 297 " -0.077 5.00e-02 4.00e+02 1.16e-01 2.14e+01 pdb=" N PRO R 298 " 0.200 5.00e-02 4.00e+02 pdb=" CA PRO R 298 " -0.061 5.00e-02 4.00e+02 pdb=" CD PRO R 298 " -0.062 5.00e-02 4.00e+02 ... (remaining 341 not shown) Histogram of nonbonded interaction distances: 2.46 - 2.95: 1142 2.95 - 3.44: 2113 3.44 - 3.93: 3046 3.93 - 4.41: 3600 4.41 - 4.90: 5700 Nonbonded interactions: 15601 Sorted by model distance: nonbonded pdb=" N VAL R 84 " pdb=" N GLU R 85 " model vdw 2.464 2.560 nonbonded pdb=" O SER R 182 " pdb=" CA PRO R 183 " model vdw 2.467 2.776 nonbonded pdb=" N ASN R 135 " pdb=" O ASN R 135 " model vdw 2.489 2.496 nonbonded pdb=" N SER R 107 " pdb=" N ALA R 108 " model vdw 2.500 2.560 nonbonded pdb=" C SER R 189 " pdb=" OG SER R 189 " model vdw 2.517 2.616 ... (remaining 15596 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: 0.960 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: 0.090 Check model and map are aligned: 0.010 Set scattering table: 0.030 Process input model: 11.050 Find NCS groups from input model: 0.020 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:2.960 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 15.140 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7826 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 : 0.017 0.088 2112 Z= 1.105 Angle : 2.047 14.252 2880 Z= 1.325 Chirality : 0.146 0.575 343 Planarity : 0.016 0.128 344 Dihedral : 16.414 114.218 707 Min Nonbonded Distance : 2.464 Molprobity Statistics. All-atom Clashscore : 8.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.16 % Favored : 90.84 % Rotamer: Outliers : 2.87 % Allowed : 14.35 % Favored : 82.78 % Cbeta Deviations : 1.95 % 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: -3.38 (0.42), residues: 262 helix: -1.55 (0.31), residues: 189 sheet: None (None), residues: 0 loop : -3.84 (0.59), residues: 73 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.004 TRP R 288 HIS 0.029 0.010 HIS R 62 PHE 0.068 0.006 PHE R 304 TYR 0.032 0.004 TYR R 287 ARG 0.012 0.002 ARG R 310 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 524 Ramachandran restraints generated. 262 Oldfield, 0 Emsley, 262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 524 Ramachandran restraints generated. 262 Oldfield, 0 Emsley, 262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 49 residues out of total 239 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 43 time to evaluate : 0.211 Fit side-chains REVERT: R 278 ILE cc_start: 0.8540 (OUTLIER) cc_final: 0.8293 (tp) outliers start: 6 outliers final: 2 residues processed: 48 average time/residue: 0.1287 time to fit residues: 7.4518 Evaluate side-chains 39 residues out of total 239 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 36 time to evaluate : 0.254 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 152 VAL Chi-restraints excluded: chain R residue 278 ILE Chi-restraints excluded: chain R residue 292 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 27 random chunks: chunk 22 optimal weight: 0.8980 chunk 20 optimal weight: 0.8980 chunk 11 optimal weight: 0.8980 chunk 6 optimal weight: 0.3980 chunk 13 optimal weight: 0.5980 chunk 10 optimal weight: 0.6980 chunk 21 optimal weight: 0.7980 chunk 8 optimal weight: 0.5980 chunk 12 optimal weight: 0.6980 chunk 15 optimal weight: 3.9990 chunk 24 optimal weight: 0.8980 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 112 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7751 moved from start: 0.3008 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 2112 Z= 0.289 Angle : 0.750 7.981 2880 Z= 0.390 Chirality : 0.044 0.141 343 Planarity : 0.008 0.067 344 Dihedral : 6.738 56.175 300 Min Nonbonded Distance : 2.585 Molprobity Statistics. All-atom Clashscore : 6.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.82 % Favored : 96.18 % Rotamer: Outliers : 3.83 % Allowed : 16.75 % Favored : 79.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.58 (0.50), residues: 262 helix: 0.39 (0.35), residues: 202 sheet: None (None), residues: 0 loop : -2.95 (0.73), residues: 60 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.003 TRP R 88 HIS 0.004 0.001 HIS R 112 PHE 0.019 0.002 PHE R 304 TYR 0.009 0.001 TYR R 305 ARG 0.003 0.001 ARG R 82 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 524 Ramachandran restraints generated. 262 Oldfield, 0 Emsley, 262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 524 Ramachandran restraints generated. 262 Oldfield, 0 Emsley, 262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 52 residues out of total 239 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 44 time to evaluate : 0.210 Fit side-chains outliers start: 8 outliers final: 2 residues processed: 52 average time/residue: 0.1316 time to fit residues: 8.1057 Evaluate side-chains 41 residues out of total 239 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 39 time to evaluate : 0.231 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 125 CYS Chi-restraints excluded: chain R residue 245 LYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 27 random chunks: chunk 13 optimal weight: 0.6980 chunk 7 optimal weight: 1.9990 chunk 20 optimal weight: 0.8980 chunk 16 optimal weight: 0.5980 chunk 6 optimal weight: 0.6980 chunk 24 optimal weight: 0.9980 chunk 26 optimal weight: 0.0980 chunk 21 optimal weight: 0.0970 chunk 8 optimal weight: 0.5980 chunk 19 optimal weight: 0.9980 chunk 18 optimal weight: 0.5980 overall best weight: 0.3978 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 112 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7734 moved from start: 0.3886 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 2112 Z= 0.221 Angle : 0.640 6.164 2880 Z= 0.333 Chirality : 0.041 0.204 343 Planarity : 0.007 0.055 344 Dihedral : 4.522 16.784 295 Min Nonbonded Distance : 2.607 Molprobity Statistics. All-atom Clashscore : 7.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.05 % Favored : 96.95 % Rotamer: Outliers : 1.91 % Allowed : 21.05 % Favored : 77.03 % 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: 0.68 (0.50), residues: 262 helix: 1.49 (0.35), residues: 198 sheet: None (None), residues: 0 loop : -2.97 (0.58), residues: 64 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP R 88 HIS 0.004 0.001 HIS R 112 PHE 0.010 0.001 PHE R 304 TYR 0.011 0.001 TYR R 209 ARG 0.002 0.000 ARG R 82 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 524 Ramachandran restraints generated. 262 Oldfield, 0 Emsley, 262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 524 Ramachandran restraints generated. 262 Oldfield, 0 Emsley, 262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 44 residues out of total 239 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 40 time to evaluate : 0.232 Fit side-chains outliers start: 4 outliers final: 1 residues processed: 44 average time/residue: 0.1167 time to fit residues: 6.2493 Evaluate side-chains 35 residues out of total 239 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 34 time to evaluate : 0.230 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 245 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 27 random chunks: chunk 12 optimal weight: 0.7980 chunk 2 optimal weight: 0.9980 chunk 11 optimal weight: 0.4980 chunk 16 optimal weight: 0.1980 chunk 24 optimal weight: 1.9990 chunk 26 optimal weight: 0.4980 chunk 23 optimal weight: 0.3980 chunk 7 optimal weight: 0.8980 chunk 21 optimal weight: 0.6980 chunk 14 optimal weight: 0.7980 chunk 0 optimal weight: 4.9990 overall best weight: 0.4580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7753 moved from start: 0.4179 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 2112 Z= 0.236 Angle : 0.654 8.877 2880 Z= 0.329 Chirality : 0.041 0.217 343 Planarity : 0.006 0.047 344 Dihedral : 4.447 17.429 295 Min Nonbonded Distance : 2.605 Molprobity Statistics. All-atom Clashscore : 5.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.05 % Favored : 96.95 % Rotamer: Outliers : 2.39 % Allowed : 21.05 % Favored : 76.56 % 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: 1.19 (0.50), residues: 262 helix: 1.78 (0.36), residues: 202 sheet: None (None), residues: 0 loop : -2.82 (0.57), residues: 60 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP R 88 HIS 0.004 0.001 HIS R 112 PHE 0.012 0.001 PHE R 304 TYR 0.009 0.001 TYR R 305 ARG 0.001 0.000 ARG R 82 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 524 Ramachandran restraints generated. 262 Oldfield, 0 Emsley, 262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 524 Ramachandran restraints generated. 262 Oldfield, 0 Emsley, 262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 41 residues out of total 239 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 36 time to evaluate : 0.222 Fit side-chains outliers start: 5 outliers final: 2 residues processed: 40 average time/residue: 0.1339 time to fit residues: 6.4119 Evaluate side-chains 36 residues out of total 239 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 34 time to evaluate : 0.229 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 125 CYS Chi-restraints excluded: chain R residue 245 LYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 27 random chunks: chunk 19 optimal weight: 0.8980 chunk 10 optimal weight: 0.4980 chunk 22 optimal weight: 0.7980 chunk 18 optimal weight: 0.9980 chunk 0 optimal weight: 5.9990 chunk 13 optimal weight: 0.9990 chunk 23 optimal weight: 0.0870 chunk 6 optimal weight: 0.3980 chunk 8 optimal weight: 0.6980 chunk 5 optimal weight: 2.9990 chunk 15 optimal weight: 0.0370 overall best weight: 0.3436 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 112 HIS R 297 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7726 moved from start: 0.4546 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 2112 Z= 0.204 Angle : 0.604 5.858 2880 Z= 0.310 Chirality : 0.041 0.229 343 Planarity : 0.005 0.043 344 Dihedral : 4.311 16.828 295 Min Nonbonded Distance : 2.616 Molprobity Statistics. All-atom Clashscore : 6.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.67 % Favored : 97.33 % Rotamer: Outliers : 3.35 % Allowed : 22.01 % Favored : 74.64 % 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: 1.49 (0.50), residues: 262 helix: 1.96 (0.35), residues: 202 sheet: None (None), residues: 0 loop : -2.59 (0.58), residues: 60 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP R 88 HIS 0.003 0.001 HIS R 112 PHE 0.010 0.001 PHE R 304 TYR 0.010 0.001 TYR R 209 ARG 0.004 0.001 ARG R 82 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 524 Ramachandran restraints generated. 262 Oldfield, 0 Emsley, 262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 524 Ramachandran restraints generated. 262 Oldfield, 0 Emsley, 262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 44 residues out of total 239 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 37 time to evaluate : 0.238 Fit side-chains outliers start: 7 outliers final: 3 residues processed: 43 average time/residue: 0.1281 time to fit residues: 6.6256 Evaluate side-chains 38 residues out of total 239 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 35 time to evaluate : 0.219 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 125 CYS Chi-restraints excluded: chain R residue 214 PHE Chi-restraints excluded: chain R residue 299 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 27 random chunks: chunk 6 optimal weight: 0.8980 chunk 26 optimal weight: 0.5980 chunk 21 optimal weight: 0.8980 chunk 12 optimal weight: 0.9990 chunk 2 optimal weight: 1.9990 chunk 8 optimal weight: 0.7980 chunk 13 optimal weight: 0.4980 chunk 25 optimal weight: 0.5980 chunk 14 optimal weight: 0.0470 chunk 19 optimal weight: 0.5980 chunk 16 optimal weight: 1.9990 overall best weight: 0.4678 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 297 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7750 moved from start: 0.4565 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 2112 Z= 0.240 Angle : 0.651 6.715 2880 Z= 0.327 Chirality : 0.042 0.249 343 Planarity : 0.005 0.041 344 Dihedral : 4.337 17.245 295 Min Nonbonded Distance : 2.595 Molprobity Statistics. All-atom Clashscore : 5.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.05 % Favored : 96.95 % Rotamer: Outliers : 3.83 % Allowed : 22.01 % Favored : 74.16 % 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: 1.41 (0.50), residues: 262 helix: 1.92 (0.35), residues: 203 sheet: None (None), residues: 0 loop : -2.74 (0.57), residues: 59 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP R 88 HIS 0.004 0.001 HIS R 112 PHE 0.012 0.001 PHE R 304 TYR 0.012 0.001 TYR R 209 ARG 0.003 0.001 ARG R 82 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 524 Ramachandran restraints generated. 262 Oldfield, 0 Emsley, 262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 524 Ramachandran restraints generated. 262 Oldfield, 0 Emsley, 262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 43 residues out of total 239 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 35 time to evaluate : 0.225 Fit side-chains outliers start: 8 outliers final: 6 residues processed: 41 average time/residue: 0.1071 time to fit residues: 5.4527 Evaluate side-chains 39 residues out of total 239 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 33 time to evaluate : 0.218 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 95 CYS Chi-restraints excluded: chain R residue 125 CYS Chi-restraints excluded: chain R residue 214 PHE Chi-restraints excluded: chain R residue 245 LYS Chi-restraints excluded: chain R residue 254 VAL Chi-restraints excluded: chain R residue 299 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 27 random chunks: chunk 15 optimal weight: 0.0040 chunk 12 optimal weight: 0.7980 chunk 16 optimal weight: 0.9990 chunk 10 optimal weight: 0.5980 chunk 7 optimal weight: 0.8980 chunk 5 optimal weight: 1.9990 chunk 17 optimal weight: 0.9990 chunk 2 optimal weight: 1.9990 chunk 20 optimal weight: 0.9990 chunk 23 optimal weight: 0.4980 chunk 24 optimal weight: 0.9990 overall best weight: 0.5592 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 112 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7775 moved from start: 0.4671 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 2112 Z= 0.267 Angle : 0.646 6.190 2880 Z= 0.330 Chirality : 0.043 0.262 343 Planarity : 0.005 0.040 344 Dihedral : 4.385 17.302 295 Min Nonbonded Distance : 2.590 Molprobity Statistics. All-atom Clashscore : 6.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.67 % Favored : 97.33 % Rotamer: Outliers : 3.83 % Allowed : 22.01 % Favored : 74.16 % 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: 1.23 (0.50), residues: 262 helix: 1.77 (0.35), residues: 203 sheet: None (None), residues: 0 loop : -2.73 (0.56), residues: 59 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP R 307 HIS 0.003 0.001 HIS R 112 PHE 0.014 0.001 PHE R 304 TYR 0.010 0.001 TYR R 209 ARG 0.002 0.000 ARG R 82 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 524 Ramachandran restraints generated. 262 Oldfield, 0 Emsley, 262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 524 Ramachandran restraints generated. 262 Oldfield, 0 Emsley, 262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 44 residues out of total 239 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 36 time to evaluate : 0.207 Fit side-chains REVERT: R 144 LEU cc_start: 0.6962 (OUTLIER) cc_final: 0.6647 (mm) outliers start: 8 outliers final: 6 residues processed: 43 average time/residue: 0.1082 time to fit residues: 5.7378 Evaluate side-chains 41 residues out of total 239 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 34 time to evaluate : 0.223 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 95 CYS Chi-restraints excluded: chain R residue 125 CYS Chi-restraints excluded: chain R residue 144 LEU Chi-restraints excluded: chain R residue 214 PHE Chi-restraints excluded: chain R residue 245 LYS Chi-restraints excluded: chain R residue 254 VAL Chi-restraints excluded: chain R residue 299 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 27 random chunks: chunk 22 optimal weight: 0.5980 chunk 24 optimal weight: 0.9980 chunk 14 optimal weight: 0.0040 chunk 10 optimal weight: 0.4980 chunk 19 optimal weight: 0.6980 chunk 7 optimal weight: 0.5980 chunk 21 optimal weight: 0.8980 chunk 15 optimal weight: 2.9990 chunk 25 optimal weight: 1.9990 chunk 12 optimal weight: 0.6980 chunk 17 optimal weight: 0.6980 overall best weight: 0.4792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 40 ASN ** R 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7763 moved from start: 0.4753 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 2112 Z= 0.249 Angle : 0.671 7.177 2880 Z= 0.334 Chirality : 0.043 0.262 343 Planarity : 0.005 0.040 344 Dihedral : 4.307 17.637 295 Min Nonbonded Distance : 2.558 Molprobity Statistics. All-atom Clashscore : 5.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.67 % Favored : 97.33 % Rotamer: Outliers : 3.35 % Allowed : 22.97 % Favored : 73.68 % 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: 1.22 (0.50), residues: 262 helix: 1.71 (0.35), residues: 204 sheet: None (None), residues: 0 loop : -2.59 (0.59), residues: 58 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP R 307 HIS 0.004 0.001 HIS R 112 PHE 0.015 0.001 PHE R 184 TYR 0.009 0.001 TYR R 209 ARG 0.003 0.001 ARG R 82 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 524 Ramachandran restraints generated. 262 Oldfield, 0 Emsley, 262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 524 Ramachandran restraints generated. 262 Oldfield, 0 Emsley, 262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 41 residues out of total 239 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 34 time to evaluate : 0.203 Fit side-chains REVERT: R 144 LEU cc_start: 0.6925 (OUTLIER) cc_final: 0.6647 (mm) outliers start: 7 outliers final: 6 residues processed: 40 average time/residue: 0.1043 time to fit residues: 5.1807 Evaluate side-chains 40 residues out of total 239 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 33 time to evaluate : 0.224 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 95 CYS Chi-restraints excluded: chain R residue 125 CYS Chi-restraints excluded: chain R residue 144 LEU Chi-restraints excluded: chain R residue 214 PHE Chi-restraints excluded: chain R residue 245 LYS Chi-restraints excluded: chain R residue 254 VAL Chi-restraints excluded: chain R residue 299 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 27 random chunks: chunk 26 optimal weight: 0.8980 chunk 24 optimal weight: 0.9980 chunk 21 optimal weight: 0.5980 chunk 2 optimal weight: 0.0770 chunk 16 optimal weight: 0.8980 chunk 13 optimal weight: 0.9990 chunk 17 optimal weight: 0.5980 chunk 22 optimal weight: 0.2980 chunk 6 optimal weight: 0.6980 chunk 19 optimal weight: 0.9990 chunk 3 optimal weight: 0.9990 overall best weight: 0.4538 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 112 HIS R 297 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7760 moved from start: 0.4904 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 2112 Z= 0.240 Angle : 0.647 7.748 2880 Z= 0.325 Chirality : 0.042 0.275 343 Planarity : 0.005 0.039 344 Dihedral : 4.263 17.631 295 Min Nonbonded Distance : 2.586 Molprobity Statistics. All-atom Clashscore : 5.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.67 % Favored : 97.33 % Rotamer: Outliers : 3.83 % Allowed : 24.40 % Favored : 71.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.25 (0.51), residues: 262 helix: 1.71 (0.36), residues: 204 sheet: None (None), residues: 0 loop : -2.48 (0.61), residues: 58 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP R 307 HIS 0.003 0.001 HIS R 112 PHE 0.014 0.001 PHE R 184 TYR 0.008 0.001 TYR R 209 ARG 0.003 0.000 ARG R 82 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 524 Ramachandran restraints generated. 262 Oldfield, 0 Emsley, 262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 524 Ramachandran restraints generated. 262 Oldfield, 0 Emsley, 262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 44 residues out of total 239 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 36 time to evaluate : 0.220 Fit side-chains REVERT: R 144 LEU cc_start: 0.6865 (OUTLIER) cc_final: 0.6610 (mm) outliers start: 8 outliers final: 5 residues processed: 42 average time/residue: 0.1263 time to fit residues: 6.5553 Evaluate side-chains 40 residues out of total 239 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 34 time to evaluate : 0.239 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 95 CYS Chi-restraints excluded: chain R residue 125 CYS Chi-restraints excluded: chain R residue 144 LEU Chi-restraints excluded: chain R residue 214 PHE Chi-restraints excluded: chain R residue 254 VAL Chi-restraints excluded: chain R residue 299 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 27 random chunks: chunk 5 optimal weight: 0.8980 chunk 21 optimal weight: 0.0870 chunk 8 optimal weight: 0.6980 chunk 22 optimal weight: 0.8980 chunk 2 optimal weight: 0.8980 chunk 3 optimal weight: 1.9990 chunk 18 optimal weight: 0.6980 chunk 1 optimal weight: 0.8980 chunk 15 optimal weight: 2.9990 chunk 24 optimal weight: 0.5980 chunk 14 optimal weight: 0.0370 overall best weight: 0.4236 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 112 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 297 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7751 moved from start: 0.4906 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 2112 Z= 0.234 Angle : 0.671 8.487 2880 Z= 0.330 Chirality : 0.043 0.285 343 Planarity : 0.005 0.039 344 Dihedral : 4.222 17.758 295 Min Nonbonded Distance : 2.601 Molprobity Statistics. All-atom Clashscore : 5.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.67 % Favored : 97.33 % Rotamer: Outliers : 2.87 % Allowed : 25.36 % Favored : 71.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.26 (0.51), residues: 262 helix: 1.70 (0.36), residues: 204 sheet: None (None), residues: 0 loop : -2.41 (0.61), residues: 58 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP R 147 HIS 0.003 0.001 HIS R 112 PHE 0.013 0.001 PHE R 184 TYR 0.008 0.001 TYR R 209 ARG 0.003 0.000 ARG R 82 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 524 Ramachandran restraints generated. 262 Oldfield, 0 Emsley, 262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 524 Ramachandran restraints generated. 262 Oldfield, 0 Emsley, 262 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 40 residues out of total 239 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 34 time to evaluate : 0.212 Fit side-chains REVERT: R 144 LEU cc_start: 0.6846 (OUTLIER) cc_final: 0.6593 (mm) outliers start: 6 outliers final: 5 residues processed: 38 average time/residue: 0.0993 time to fit residues: 4.7820 Evaluate side-chains 39 residues out of total 239 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 33 time to evaluate : 0.205 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 95 CYS Chi-restraints excluded: chain R residue 125 CYS Chi-restraints excluded: chain R residue 144 LEU Chi-restraints excluded: chain R residue 214 PHE Chi-restraints excluded: chain R residue 254 VAL Chi-restraints excluded: chain R residue 299 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 27 random chunks: chunk 18 optimal weight: 0.9980 chunk 0 optimal weight: 4.9990 chunk 17 optimal weight: 0.7980 chunk 16 optimal weight: 0.6980 chunk 15 optimal weight: 0.2980 chunk 10 optimal weight: 0.5980 chunk 9 optimal weight: 0.8980 chunk 26 optimal weight: 0.9990 chunk 25 optimal weight: 0.2980 chunk 4 optimal weight: 0.5980 chunk 3 optimal weight: 0.4980 overall best weight: 0.4580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 112 HIS R 297 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3708 r_free = 0.3708 target = 0.111811 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3580 r_free = 0.3580 target = 0.102803 restraints weight = 4088.950| |-----------------------------------------------------------------------------| r_work (start): 0.3571 rms_B_bonded: 2.33 r_work: 0.3486 rms_B_bonded: 2.78 restraints_weight: 0.5000 r_work (final): 0.3486 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7543 moved from start: 0.4981 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 2112 Z= 0.243 Angle : 0.659 8.159 2880 Z= 0.327 Chirality : 0.043 0.289 343 Planarity : 0.005 0.039 344 Dihedral : 4.242 17.877 295 Min Nonbonded Distance : 2.609 Molprobity Statistics. All-atom Clashscore : 6.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.67 % Favored : 97.33 % Rotamer: Outliers : 3.83 % Allowed : 25.36 % Favored : 70.81 % 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: 1.27 (0.51), residues: 262 helix: 1.70 (0.36), residues: 204 sheet: None (None), residues: 0 loop : -2.35 (0.61), residues: 58 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP R 147 HIS 0.003 0.001 HIS R 112 PHE 0.013 0.001 PHE R 184 TYR 0.007 0.001 TYR R 209 ARG 0.003 0.000 ARG R 82 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 936.50 seconds wall clock time: 18 minutes 0.35 seconds (1080.35 seconds total)