Starting phenix.real_space_refine on Sun Mar 10 14:16:05 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qkz_14058/03_2024/7qkz_14058.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qkz_14058/03_2024/7qkz_14058.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.65 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qkz_14058/03_2024/7qkz_14058.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qkz_14058/03_2024/7qkz_14058.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qkz_14058/03_2024/7qkz_14058.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qkz_14058/03_2024/7qkz_14058.pdb" } resolution = 2.65 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= 0.002 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 C 540 2.51 5 N 126 2.21 5 O 144 1.98 5 H 891 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" 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: 1701 Number of models: 1 Model: "" Number of chains: 9 Chain: "B" Number of atoms: 189 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 189 Classifications: {'peptide': 11} Link IDs: {'PTRANS': 1, 'TRANS': 9} Chain: "A" Number of atoms: 189 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 189 Classifications: {'peptide': 11} Link IDs: {'PTRANS': 1, 'TRANS': 9} Chain: "C" Number of atoms: 189 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 189 Classifications: {'peptide': 11} Link IDs: {'PTRANS': 1, 'TRANS': 9} Chain: "D" Number of atoms: 189 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 189 Classifications: {'peptide': 11} Link IDs: {'PTRANS': 1, 'TRANS': 9} Chain: "E" Number of atoms: 189 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 189 Classifications: {'peptide': 11} Link IDs: {'PTRANS': 1, 'TRANS': 9} Chain: "F" Number of atoms: 189 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 189 Classifications: {'peptide': 11} Link IDs: {'PTRANS': 1, 'TRANS': 9} Chain: "G" Number of atoms: 189 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 189 Classifications: {'peptide': 11} Link IDs: {'PTRANS': 1, 'TRANS': 9} Chain: "H" Number of atoms: 189 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 189 Classifications: {'peptide': 11} Link IDs: {'PTRANS': 1, 'TRANS': 9} Chain: "I" Number of atoms: 189 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 189 Classifications: {'peptide': 11} Link IDs: {'PTRANS': 1, 'TRANS': 9} Time building chain proxies: 1.04, per 1000 atoms: 0.61 Number of scatterers: 1701 At special positions: 0 Unit cell: (58.464, 57.456, 29.232, 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) O 144 8.00 N 126 7.00 C 540 6.00 H 891 1.00 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: 1.41 Conformation dependent library (CDL) restraints added in 156.0 milliseconds 162 Ramachandran restraints generated. 81 Oldfield, 0 Emsley, 81 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 198 Finding SS restraints... Secondary structure from input PDB file: 0 helices and 6 sheets defined 0.0% alpha, 27.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.20 Creating SS restraints... Processing sheet with id=AA1, first strand: chain 'A' and resid 308 through 310 removed outlier: 6.096A pdb=" N ILE B 308 " --> pdb=" O VAL C 309 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 313 through 314 removed outlier: 6.645A pdb=" N VAL B 313 " --> pdb=" O ASP C 314 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'E' and resid 308 through 310 removed outlier: 6.053A pdb=" N ILE D 308 " --> pdb=" O VAL F 309 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'E' and resid 313 through 314 removed outlier: 6.544A pdb=" N VAL D 313 " --> pdb=" O ASP F 314 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'H' and resid 308 through 310 removed outlier: 6.115A pdb=" N ILE G 308 " --> pdb=" O VAL I 309 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'H' and resid 313 through 314 removed outlier: 6.554A pdb=" N VAL G 313 " --> pdb=" O ASP I 314 " (cutoff:3.500A) 9 hydrogen bonds defined for protein. 27 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: 0.48 Time building geometry restraints manager: 1.46 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.95 - 1.08: 215 1.08 - 1.20: 676 1.20 - 1.33: 197 1.33 - 1.46: 147 1.46 - 1.59: 475 Bond restraints: 1710 Sorted by residual: bond pdb=" N LYS A 311 " pdb=" H LYS A 311 " ideal model delta sigma weight residual 0.860 1.011 -0.151 2.00e-02 2.50e+03 5.66e+01 bond pdb=" N SER D 316 " pdb=" H SER D 316 " ideal model delta sigma weight residual 0.860 1.010 -0.150 2.00e-02 2.50e+03 5.65e+01 bond pdb=" CD1 TYR E 310 " pdb=" HD1 TYR E 310 " ideal model delta sigma weight residual 0.930 1.080 -0.150 2.00e-02 2.50e+03 5.64e+01 bond pdb=" CE1 TYR D 310 " pdb=" HE1 TYR D 310 " ideal model delta sigma weight residual 0.930 1.080 -0.150 2.00e-02 2.50e+03 5.64e+01 bond pdb=" N LEU C 315 " pdb=" H LEU C 315 " ideal model delta sigma weight residual 0.860 1.010 -0.150 2.00e-02 2.50e+03 5.63e+01 ... (remaining 1705 not shown) Histogram of bond angle deviations from ideal: 70.77 - 83.77: 46 83.77 - 96.77: 8 96.77 - 109.78: 1403 109.78 - 122.78: 1583 122.78 - 135.78: 101 Bond angle restraints: 3141 Sorted by residual: angle pdb=" CA VAL H 313 " pdb=" CB VAL H 313 " pdb=" CG1 VAL H 313 " ideal model delta sigma weight residual 110.40 135.78 -25.38 1.70e+00 3.46e-01 2.23e+02 angle pdb=" CA VAL E 313 " pdb=" CB VAL E 313 " pdb=" CG1 VAL E 313 " ideal model delta sigma weight residual 110.40 133.04 -22.64 1.70e+00 3.46e-01 1.77e+02 angle pdb=" N VAL I 309 " pdb=" CA VAL I 309 " pdb=" HA VAL I 309 " ideal model delta sigma weight residual 110.00 70.77 39.23 3.00e+00 1.11e-01 1.71e+02 angle pdb=" N VAL D 309 " pdb=" CA VAL D 309 " pdb=" HA VAL D 309 " ideal model delta sigma weight residual 110.00 71.91 38.09 3.00e+00 1.11e-01 1.61e+02 angle pdb=" N VAL H 309 " pdb=" CA VAL H 309 " pdb=" HA VAL H 309 " ideal model delta sigma weight residual 110.00 72.16 37.84 3.00e+00 1.11e-01 1.59e+02 ... (remaining 3136 not shown) Histogram of dihedral angle deviations from ideal: 0.01 - 17.69: 703 17.69 - 35.37: 57 35.37 - 53.05: 9 53.05 - 70.73: 13 70.73 - 88.41: 10 Dihedral angle restraints: 792 sinusoidal: 459 harmonic: 333 Sorted by residual: dihedral pdb=" C VAL E 309 " pdb=" N VAL E 309 " pdb=" CA VAL E 309 " pdb=" CB VAL E 309 " ideal model delta harmonic sigma weight residual -122.00 -143.28 21.28 0 2.50e+00 1.60e-01 7.25e+01 dihedral pdb=" C VAL F 309 " pdb=" N VAL F 309 " pdb=" CA VAL F 309 " pdb=" CB VAL F 309 " ideal model delta harmonic sigma weight residual -122.00 -142.70 20.70 0 2.50e+00 1.60e-01 6.86e+01 dihedral pdb=" C VAL C 309 " pdb=" N VAL C 309 " pdb=" CA VAL C 309 " pdb=" CB VAL C 309 " ideal model delta harmonic sigma weight residual -122.00 -142.58 20.58 0 2.50e+00 1.60e-01 6.77e+01 ... (remaining 789 not shown) Histogram of chiral volume deviations from ideal: 0.001 - 0.234: 104 0.234 - 0.467: 16 0.467 - 0.700: 2 0.700 - 0.934: 5 0.934 - 1.167: 8 Chirality restraints: 135 Sorted by residual: chirality pdb=" CB VAL F 313 " pdb=" CA VAL F 313 " pdb=" CG1 VAL F 313 " pdb=" CG2 VAL F 313 " both_signs ideal model delta sigma weight residual False -2.63 -1.46 -1.17 2.00e-01 2.50e+01 3.40e+01 chirality pdb=" CB VAL D 313 " pdb=" CA VAL D 313 " pdb=" CG1 VAL D 313 " pdb=" CG2 VAL D 313 " both_signs ideal model delta sigma weight residual False -2.63 -1.48 -1.15 2.00e-01 2.50e+01 3.32e+01 chirality pdb=" CB VAL H 313 " pdb=" CA VAL H 313 " pdb=" CG1 VAL H 313 " pdb=" CG2 VAL H 313 " both_signs ideal model delta sigma weight residual False -2.63 -1.54 -1.09 2.00e-01 2.50e+01 2.98e+01 ... (remaining 132 not shown) Planarity restraints: 207 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR G 310 " 0.180 2.00e-02 2.50e+03 7.10e-02 1.51e+02 pdb=" CG TYR G 310 " -0.042 2.00e-02 2.50e+03 pdb=" CD1 TYR G 310 " -0.063 2.00e-02 2.50e+03 pdb=" CD2 TYR G 310 " -0.054 2.00e-02 2.50e+03 pdb=" CE1 TYR G 310 " -0.051 2.00e-02 2.50e+03 pdb=" CE2 TYR G 310 " -0.007 2.00e-02 2.50e+03 pdb=" CZ TYR G 310 " 0.010 2.00e-02 2.50e+03 pdb=" OH TYR G 310 " 0.105 2.00e-02 2.50e+03 pdb=" HD1 TYR G 310 " -0.015 2.00e-02 2.50e+03 pdb=" HD2 TYR G 310 " -0.073 2.00e-02 2.50e+03 pdb=" HE1 TYR G 310 " -0.008 2.00e-02 2.50e+03 pdb=" HE2 TYR G 310 " 0.017 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR H 310 " 0.168 2.00e-02 2.50e+03 6.81e-02 1.39e+02 pdb=" CG TYR H 310 " -0.040 2.00e-02 2.50e+03 pdb=" CD1 TYR H 310 " -0.062 2.00e-02 2.50e+03 pdb=" CD2 TYR H 310 " -0.046 2.00e-02 2.50e+03 pdb=" CE1 TYR H 310 " -0.049 2.00e-02 2.50e+03 pdb=" CE2 TYR H 310 " -0.012 2.00e-02 2.50e+03 pdb=" CZ TYR H 310 " 0.015 2.00e-02 2.50e+03 pdb=" OH TYR H 310 " 0.115 2.00e-02 2.50e+03 pdb=" HD1 TYR H 310 " -0.011 2.00e-02 2.50e+03 pdb=" HD2 TYR H 310 " -0.058 2.00e-02 2.50e+03 pdb=" HE1 TYR H 310 " -0.018 2.00e-02 2.50e+03 pdb=" HE2 TYR H 310 " -0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A 310 " -0.161 2.00e-02 2.50e+03 6.48e-02 1.26e+02 pdb=" CG TYR A 310 " 0.046 2.00e-02 2.50e+03 pdb=" CD1 TYR A 310 " 0.059 2.00e-02 2.50e+03 pdb=" CD2 TYR A 310 " 0.045 2.00e-02 2.50e+03 pdb=" CE1 TYR A 310 " 0.050 2.00e-02 2.50e+03 pdb=" CE2 TYR A 310 " 0.007 2.00e-02 2.50e+03 pdb=" CZ TYR A 310 " -0.008 2.00e-02 2.50e+03 pdb=" OH TYR A 310 " -0.099 2.00e-02 2.50e+03 pdb=" HD1 TYR A 310 " 0.004 2.00e-02 2.50e+03 pdb=" HD2 TYR A 310 " 0.061 2.00e-02 2.50e+03 pdb=" HE1 TYR A 310 " 0.011 2.00e-02 2.50e+03 pdb=" HE2 TYR A 310 " -0.015 2.00e-02 2.50e+03 ... (remaining 204 not shown) Histogram of nonbonded interaction distances: 1.54 - 2.13: 193 2.13 - 2.72: 2366 2.72 - 3.32: 4863 3.32 - 3.91: 5809 3.91 - 4.50: 7975 Nonbonded interactions: 21206 Sorted by model distance: nonbonded pdb=" OD1 ASP E 314 " pdb=" HG SER E 316 " model vdw 1.538 1.850 nonbonded pdb=" OD1 ASP B 314 " pdb=" HG SER B 316 " model vdw 1.546 1.850 nonbonded pdb=" OD1 ASP G 314 " pdb=" HG SER G 316 " model vdw 1.547 1.850 nonbonded pdb=" OD1 ASP A 314 " pdb=" HG SER A 316 " model vdw 1.548 1.850 nonbonded pdb=" OD1 ASP H 314 " pdb=" HG SER H 316 " model vdw 1.550 1.850 ... (remaining 21201 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' } 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: 0.760 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: 0.030 Extract box with map and model: 3.380 Check model and map are aligned: 0.020 Set scattering table: 0.020 Process input model: 11.220 Find NCS groups from input model: 0.090 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:13.400 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 28.930 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6181 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 : 0.013 0.049 819 Z= 0.835 Angle : 2.863 25.384 1098 Z= 1.799 Chirality : 0.342 1.167 135 Planarity : 0.023 0.081 126 Dihedral : 18.752 88.410 324 Min Nonbonded Distance : 2.498 Molprobity Statistics. All-atom Clashscore : 0.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.88 % Favored : 90.12 % Rotamer: Outliers : 0.00 % Allowed : 9.09 % Favored : 90.91 % Cbeta Deviations : 9.09 % 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: -1.61 (0.95), residues: 81 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.21 (0.73), residues: 81 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.154 0.052 TYR G 310 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 162 Ramachandran restraints generated. 81 Oldfield, 0 Emsley, 81 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 162 Ramachandran restraints generated. 81 Oldfield, 0 Emsley, 81 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 41 residues out of total 99 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 41 time to evaluate : 0.152 Fit side-chains REVERT: B 307 GLN cc_start: 0.5904 (mp-120) cc_final: 0.4972 (pp30) REVERT: A 308 ILE cc_start: 0.8090 (mm) cc_final: 0.7853 (mm) REVERT: C 307 GLN cc_start: 0.5932 (mp-120) cc_final: 0.5356 (pp30) REVERT: D 307 GLN cc_start: 0.6185 (mp-120) cc_final: 0.5207 (pp30) REVERT: E 307 GLN cc_start: 0.6420 (mp-120) cc_final: 0.5476 (pp30) REVERT: F 307 GLN cc_start: 0.6410 (mp-120) cc_final: 0.5451 (pp30) REVERT: G 307 GLN cc_start: 0.5394 (mp-120) cc_final: 0.4893 (pp30) REVERT: I 307 GLN cc_start: 0.6387 (mp-120) cc_final: 0.5461 (pp30) outliers start: 0 outliers final: 1 residues processed: 41 average time/residue: 2.3936 time to fit residues: 99.0041 Evaluate side-chains 20 residues out of total 99 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 19 time to evaluate : 0.172 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 308 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 9 random chunks: chunk 0 optimal weight: 0.9990 chunk 1 optimal weight: 1.9990 chunk 2 optimal weight: 0.9990 chunk 3 optimal weight: 0.9980 chunk 4 optimal weight: 0.8980 chunk 5 optimal weight: 3.9990 chunk 6 optimal weight: 0.9990 chunk 7 optimal weight: 0.8980 chunk 8 optimal weight: 1.9990 overall best weight: 0.9483 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6310 moved from start: 0.7303 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.038 819 Z= 0.433 Angle : 1.544 11.201 1098 Z= 0.833 Chirality : 0.373 1.456 135 Planarity : 0.008 0.041 126 Dihedral : 7.948 18.745 101 Min Nonbonded Distance : 2.146 Molprobity Statistics. All-atom Clashscore : 9.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.70 % Favored : 96.30 % Rotamer: Outliers : 1.01 % Allowed : 26.26 % Favored : 72.73 % 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: -1.50 (0.93), residues: 81 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.13 (0.71), residues: 81 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.018 0.004 TYR G 310 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 162 Ramachandran restraints generated. 81 Oldfield, 0 Emsley, 81 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 162 Ramachandran restraints generated. 81 Oldfield, 0 Emsley, 81 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 19 residues out of total 99 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 18 time to evaluate : 0.169 Fit side-chains REVERT: B 307 GLN cc_start: 0.6021 (mp-120) cc_final: 0.4860 (tm-30) REVERT: C 307 GLN cc_start: 0.5844 (mp-120) cc_final: 0.5150 (pt0) REVERT: D 307 GLN cc_start: 0.6115 (mp-120) cc_final: 0.4851 (pt0) REVERT: E 307 GLN cc_start: 0.6322 (mp-120) cc_final: 0.5423 (pp30) REVERT: F 307 GLN cc_start: 0.6177 (mp-120) cc_final: 0.5073 (pt0) REVERT: H 307 GLN cc_start: 0.5575 (mp-120) cc_final: 0.5187 (pp30) REVERT: I 307 GLN cc_start: 0.6035 (mp-120) cc_final: 0.4892 (pt0) outliers start: 1 outliers final: 0 residues processed: 19 average time/residue: 2.0019 time to fit residues: 38.5788 Evaluate side-chains 15 residues out of total 99 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 15 time to evaluate : 0.165 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 9 random chunks: chunk 0 optimal weight: 4.9990 chunk 1 optimal weight: 0.7980 chunk 2 optimal weight: 0.8980 chunk 3 optimal weight: 0.9990 chunk 4 optimal weight: 0.9980 chunk 5 optimal weight: 1.9990 chunk 6 optimal weight: 2.9990 chunk 7 optimal weight: 0.9990 chunk 8 optimal weight: 0.5980 overall best weight: 0.8230 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6293 moved from start: 0.8033 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.036 819 Z= 0.404 Angle : 1.508 11.179 1098 Z= 0.809 Chirality : 0.380 1.494 135 Planarity : 0.008 0.039 126 Dihedral : 6.423 12.983 99 Min Nonbonded Distance : 2.221 Molprobity Statistics. All-atom Clashscore : 8.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.94 % Favored : 95.06 % Rotamer: Outliers : 1.01 % Allowed : 29.29 % Favored : 69.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.53 (0.93), residues: 81 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.16 (0.71), residues: 81 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.015 0.004 TYR B 310 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 162 Ramachandran restraints generated. 81 Oldfield, 0 Emsley, 81 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 162 Ramachandran restraints generated. 81 Oldfield, 0 Emsley, 81 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 16 residues out of total 99 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 15 time to evaluate : 0.159 Fit side-chains REVERT: B 307 GLN cc_start: 0.5991 (mp10) cc_final: 0.4917 (tm-30) REVERT: A 307 GLN cc_start: 0.6489 (mp10) cc_final: 0.4873 (tm-30) REVERT: D 307 GLN cc_start: 0.5999 (mp-120) cc_final: 0.5076 (tm-30) REVERT: E 307 GLN cc_start: 0.6082 (mp-120) cc_final: 0.5464 (pp30) outliers start: 1 outliers final: 0 residues processed: 16 average time/residue: 1.8685 time to fit residues: 30.3810 Evaluate side-chains 11 residues out of total 99 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 11 time to evaluate : 0.160 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 9 random chunks: chunk 0 optimal weight: 4.9990 chunk 1 optimal weight: 1.9990 chunk 2 optimal weight: 0.9990 chunk 3 optimal weight: 2.9990 chunk 4 optimal weight: 0.8980 chunk 5 optimal weight: 0.9980 chunk 6 optimal weight: 0.6980 chunk 7 optimal weight: 0.9980 chunk 8 optimal weight: 1.9990 overall best weight: 0.8980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6331 moved from start: 0.8513 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.034 819 Z= 0.403 Angle : 1.492 11.204 1098 Z= 0.804 Chirality : 0.381 1.477 135 Planarity : 0.008 0.039 126 Dihedral : 6.170 12.610 99 Min Nonbonded Distance : 2.264 Molprobity Statistics. All-atom Clashscore : 7.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.47 % Favored : 97.53 % Rotamer: Outliers : 0.00 % Allowed : 34.34 % Favored : 65.66 % 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: -1.28 (0.95), residues: 81 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -0.97 (0.72), residues: 81 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.015 0.003 TYR B 310 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 162 Ramachandran restraints generated. 81 Oldfield, 0 Emsley, 81 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 162 Ramachandran restraints generated. 81 Oldfield, 0 Emsley, 81 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 10 residues out of total 99 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 10 time to evaluate : 0.172 Fit side-chains REVERT: B 307 GLN cc_start: 0.6161 (mp10) cc_final: 0.4806 (tm-30) REVERT: E 307 GLN cc_start: 0.6025 (mp-120) cc_final: 0.5656 (pp30) outliers start: 0 outliers final: 0 residues processed: 10 average time/residue: 1.9855 time to fit residues: 20.2685 Evaluate side-chains 8 residues out of total 99 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 8 time to evaluate : 0.184 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 9 random chunks: chunk 0 optimal weight: 4.9990 chunk 1 optimal weight: 0.9980 chunk 2 optimal weight: 0.8980 chunk 3 optimal weight: 2.9990 chunk 4 optimal weight: 0.9980 chunk 5 optimal weight: 0.9980 chunk 6 optimal weight: 0.8980 chunk 7 optimal weight: 0.8980 chunk 8 optimal weight: 0.9990 overall best weight: 0.9230 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 307 GLN ** A 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 307 GLN G 307 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6353 moved from start: 0.8897 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.034 819 Z= 0.403 Angle : 1.492 11.174 1098 Z= 0.803 Chirality : 0.382 1.494 135 Planarity : 0.008 0.038 126 Dihedral : 5.982 12.323 99 Min Nonbonded Distance : 2.277 Molprobity Statistics. All-atom Clashscore : 9.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.47 % Favored : 97.53 % Rotamer: Outliers : 3.03 % Allowed : 32.32 % Favored : 64.65 % 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: -1.28 (0.96), residues: 81 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -0.97 (0.73), residues: 81 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.015 0.003 TYR B 310 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 162 Ramachandran restraints generated. 81 Oldfield, 0 Emsley, 81 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 162 Ramachandran restraints generated. 81 Oldfield, 0 Emsley, 81 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 10 residues out of total 99 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 7 time to evaluate : 0.123 Fit side-chains revert: symmetry clash REVERT: B 307 GLN cc_start: 0.5848 (OUTLIER) cc_final: 0.4769 (tm-30) REVERT: D 307 GLN cc_start: 0.6099 (OUTLIER) cc_final: 0.4937 (tm-30) REVERT: I 317 LYS cc_start: 0.5693 (mtmt) cc_final: 0.4618 (mtmt) outliers start: 3 outliers final: 1 residues processed: 10 average time/residue: 1.8592 time to fit residues: 18.9093 Evaluate side-chains 10 residues out of total 99 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 7 time to evaluate : 0.163 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 307 GLN Chi-restraints excluded: chain D residue 307 GLN Chi-restraints excluded: chain G residue 307 GLN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 9 random chunks: chunk 0 optimal weight: 4.9990 chunk 1 optimal weight: 1.9990 chunk 2 optimal weight: 0.6980 chunk 3 optimal weight: 2.9990 chunk 4 optimal weight: 0.6980 chunk 5 optimal weight: 0.8980 chunk 6 optimal weight: 0.7980 chunk 7 optimal weight: 0.5980 chunk 8 optimal weight: 0.0470 overall best weight: 0.5103 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6319 moved from start: 0.9016 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.034 819 Z= 0.399 Angle : 1.471 10.955 1098 Z= 0.792 Chirality : 0.381 1.489 135 Planarity : 0.008 0.036 126 Dihedral : 5.696 12.460 99 Min Nonbonded Distance : 2.337 Molprobity Statistics. All-atom Clashscore : 6.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 1.01 % Allowed : 34.34 % Favored : 64.65 % 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 (0.96), residues: 81 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -0.90 (0.73), residues: 81 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.011 0.002 TYR B 310 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 162 Ramachandran restraints generated. 81 Oldfield, 0 Emsley, 81 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 162 Ramachandran restraints generated. 81 Oldfield, 0 Emsley, 81 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 13 residues out of total 99 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 12 time to evaluate : 0.154 Fit side-chains REVERT: C 317 LYS cc_start: 0.5823 (mtmt) cc_final: 0.4678 (tppt) REVERT: D 307 GLN cc_start: 0.6133 (mp10) cc_final: 0.4019 (tm-30) REVERT: I 317 LYS cc_start: 0.5630 (mtmt) cc_final: 0.4578 (mtmt) outliers start: 1 outliers final: 0 residues processed: 13 average time/residue: 1.6391 time to fit residues: 21.7500 Evaluate side-chains 12 residues out of total 99 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 12 time to evaluate : 0.298 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 9 random chunks: chunk 0 optimal weight: 4.9990 chunk 1 optimal weight: 1.9990 chunk 2 optimal weight: 0.6980 chunk 3 optimal weight: 2.9990 chunk 4 optimal weight: 2.9990 chunk 5 optimal weight: 0.8980 chunk 6 optimal weight: 0.5980 chunk 7 optimal weight: 0.9980 chunk 8 optimal weight: 0.9990 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 307 GLN ** G 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6347 moved from start: 0.9226 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.033 819 Z= 0.396 Angle : 1.477 11.055 1098 Z= 0.796 Chirality : 0.382 1.485 135 Planarity : 0.008 0.037 126 Dihedral : 5.655 11.481 99 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 7.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.47 % Favored : 97.53 % Rotamer: Outliers : 1.01 % Allowed : 34.34 % Favored : 64.65 % 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: -1.11 (0.97), residues: 81 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -0.83 (0.74), residues: 81 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.014 0.003 TYR G 310 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 162 Ramachandran restraints generated. 81 Oldfield, 0 Emsley, 81 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 162 Ramachandran restraints generated. 81 Oldfield, 0 Emsley, 81 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 11 residues out of total 99 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 10 time to evaluate : 0.183 Fit side-chains REVERT: B 310 TYR cc_start: 0.7288 (t80) cc_final: 0.6875 (t80) REVERT: C 317 LYS cc_start: 0.5869 (mtmt) cc_final: 0.4704 (tppt) REVERT: D 307 GLN cc_start: 0.6321 (OUTLIER) cc_final: 0.4003 (tm-30) REVERT: I 317 LYS cc_start: 0.5541 (mtmt) cc_final: 0.4501 (mtmt) outliers start: 1 outliers final: 0 residues processed: 11 average time/residue: 1.7077 time to fit residues: 19.2332 Evaluate side-chains 10 residues out of total 99 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 9 time to evaluate : 0.180 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 307 GLN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 9 random chunks: chunk 0 optimal weight: 4.9990 chunk 1 optimal weight: 0.7980 chunk 2 optimal weight: 0.7980 chunk 3 optimal weight: 1.9990 chunk 4 optimal weight: 0.9990 chunk 5 optimal weight: 0.0470 chunk 6 optimal weight: 0.5980 chunk 7 optimal weight: 0.8980 chunk 8 optimal weight: 0.6980 overall best weight: 0.5353 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 307 GLN ** G 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6320 moved from start: 0.9330 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.033 819 Z= 0.395 Angle : 1.469 10.978 1098 Z= 0.791 Chirality : 0.381 1.480 135 Planarity : 0.008 0.036 126 Dihedral : 5.506 11.108 99 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 8.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 1.01 % Allowed : 34.34 % Favored : 64.65 % 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: -1.05 (0.95), residues: 81 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -0.79 (0.73), residues: 81 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.011 0.002 TYR B 310 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 162 Ramachandran restraints generated. 81 Oldfield, 0 Emsley, 81 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 162 Ramachandran restraints generated. 81 Oldfield, 0 Emsley, 81 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 14 residues out of total 99 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 13 time to evaluate : 0.173 Fit side-chains REVERT: C 317 LYS cc_start: 0.5859 (mtmt) cc_final: 0.4682 (tppt) REVERT: I 317 LYS cc_start: 0.5515 (mtmt) cc_final: 0.4488 (mtmt) outliers start: 1 outliers final: 0 residues processed: 14 average time/residue: 1.4100 time to fit residues: 20.2250 Evaluate side-chains 11 residues out of total 99 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 11 time to evaluate : 0.174 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 9 random chunks: chunk 0 optimal weight: 4.9990 chunk 1 optimal weight: 1.9990 chunk 2 optimal weight: 0.7980 chunk 3 optimal weight: 1.9990 chunk 4 optimal weight: 0.9980 chunk 5 optimal weight: 0.8980 chunk 6 optimal weight: 1.9990 chunk 7 optimal weight: 0.8980 chunk 8 optimal weight: 0.5980 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6356 moved from start: 0.9480 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.032 819 Z= 0.396 Angle : 1.482 10.972 1098 Z= 0.799 Chirality : 0.381 1.480 135 Planarity : 0.008 0.036 126 Dihedral : 5.541 11.628 99 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 10.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.47 % Favored : 97.53 % Rotamer: Outliers : 0.00 % Allowed : 37.37 % Favored : 62.63 % 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: -1.07 (0.96), residues: 81 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -0.80 (0.73), residues: 81 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.013 0.003 TYR H 310 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 162 Ramachandran restraints generated. 81 Oldfield, 0 Emsley, 81 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 162 Ramachandran restraints generated. 81 Oldfield, 0 Emsley, 81 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 10 residues out of total 99 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 10 time to evaluate : 0.189 Fit side-chains REVERT: B 310 TYR cc_start: 0.7277 (t80) cc_final: 0.6850 (t80) REVERT: C 317 LYS cc_start: 0.5931 (mtmt) cc_final: 0.4709 (tppt) REVERT: I 317 LYS cc_start: 0.5541 (mtmt) cc_final: 0.4380 (tppt) outliers start: 0 outliers final: 0 residues processed: 10 average time/residue: 1.5742 time to fit residues: 16.1950 Evaluate side-chains 10 residues out of total 99 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 10 time to evaluate : 0.148 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 9 random chunks: chunk 0 optimal weight: 4.9990 chunk 1 optimal weight: 0.8980 chunk 2 optimal weight: 0.8980 chunk 3 optimal weight: 1.9990 chunk 4 optimal weight: 0.6980 chunk 5 optimal weight: 0.8980 chunk 6 optimal weight: 0.8980 chunk 7 optimal weight: 0.9980 chunk 8 optimal weight: 0.8980 overall best weight: 0.8480 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 307 GLN ** A 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 307 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6369 moved from start: 0.9612 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.032 819 Z= 0.397 Angle : 1.479 11.054 1098 Z= 0.797 Chirality : 0.380 1.481 135 Planarity : 0.008 0.038 126 Dihedral : 5.535 11.564 99 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 13.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.47 % Favored : 97.53 % Rotamer: Outliers : 3.03 % Allowed : 34.34 % Favored : 62.63 % 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: -1.02 (0.97), residues: 81 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -0.77 (0.74), residues: 81 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.013 0.003 TYR H 310 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 162 Ramachandran restraints generated. 81 Oldfield, 0 Emsley, 81 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 162 Ramachandran restraints generated. 81 Oldfield, 0 Emsley, 81 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 14 residues out of total 99 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 11 time to evaluate : 0.172 Fit side-chains REVERT: B 307 GLN cc_start: 0.6599 (OUTLIER) cc_final: 0.4072 (tm-30) REVERT: B 310 TYR cc_start: 0.7298 (t80) cc_final: 0.6971 (t80) REVERT: C 317 LYS cc_start: 0.5922 (mtmt) cc_final: 0.4660 (tppt) REVERT: F 317 LYS cc_start: 0.5480 (mtmt) cc_final: 0.4338 (tppt) REVERT: H 307 GLN cc_start: 0.6236 (OUTLIER) cc_final: 0.5512 (tm-30) REVERT: I 317 LYS cc_start: 0.5593 (mtmt) cc_final: 0.4373 (tppt) outliers start: 3 outliers final: 0 residues processed: 14 average time/residue: 1.5216 time to fit residues: 21.7822 Evaluate side-chains 12 residues out of total 99 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 10 time to evaluate : 0.163 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 307 GLN Chi-restraints excluded: chain H residue 307 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 9 random chunks: chunk 0 optimal weight: 0.3980 chunk 1 optimal weight: 0.6980 chunk 2 optimal weight: 0.7980 chunk 3 optimal weight: 3.9990 chunk 4 optimal weight: 0.9990 chunk 5 optimal weight: 0.6980 chunk 6 optimal weight: 0.9990 chunk 7 optimal weight: 5.9990 chunk 8 optimal weight: 0.5980 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 307 GLN ** A 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5121 r_free = 0.5121 target = 0.233859 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.5109 r_free = 0.5109 target = 0.228489 restraints weight = 2976.048| |-----------------------------------------------------------------------------| r_work (start): 0.5108 rms_B_bonded: 1.56 r_work: 0.5049 rms_B_bonded: 1.80 restraints_weight: 0.5000 r_work: 0.4999 rms_B_bonded: 3.40 restraints_weight: 0.2500 r_work (final): 0.4999 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6526 moved from start: 0.9589 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.010 0.103 819 Z= 0.552 Angle : 3.633 59.196 1098 Z= 2.298 Chirality : 0.380 1.478 135 Planarity : 0.008 0.038 126 Dihedral : 5.528 11.517 99 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 13.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.47 % Favored : 97.53 % Rotamer: Outliers : 2.02 % Allowed : 36.36 % Favored : 61.62 % 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: -1.03 (0.97), residues: 81 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -0.78 (0.74), residues: 81 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.013 0.003 TYR H 310 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1854.17 seconds wall clock time: 33 minutes 1.78 seconds (1981.78 seconds total)