Starting phenix.real_space_refine on Wed Mar 5 15:27:18 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8jpf_36478/03_2025/8jpf_36478.cif Found real_map, /net/cci-nas-00/data/ceres_data/8jpf_36478/03_2025/8jpf_36478.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.02 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8jpf_36478/03_2025/8jpf_36478.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8jpf_36478/03_2025/8jpf_36478.map" model { file = "/net/cci-nas-00/data/ceres_data/8jpf_36478/03_2025/8jpf_36478.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8jpf_36478/03_2025/8jpf_36478.cif" } resolution = 3.02 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= 0.002 sd= 0.049 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: 5 Type Number sf(0) Gaussians S 11 5.16 5 C 1481 2.51 5 N 383 2.21 5 O 393 1.98 5 F 1 1.80 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 1 residue(s): 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5624/modules/chem_data/mon_lib" Total number of atoms: 2269 Number of models: 1 Model: "" Number of chains: 3 Chain: "L" Number of atoms: 58 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 58 Classifications: {'peptide': 6} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 4} Chain: "R" Number of atoms: 2178 Number of conformers: 1 Conformer: "" Number of residues, atoms: 298, 2178 Classifications: {'peptide': 298} Incomplete info: {'truncation_to_alanine': 45} Link IDs: {'PTRANS': 10, 'TRANS': 287} Chain breaks: 2 Unresolved non-hydrogen bonds: 201 Unresolved non-hydrogen angles: 257 Unresolved non-hydrogen dihedrals: 177 Unresolved non-hydrogen chiralities: 14 Planarities with less than four sites: {'GLN:plan1': 1, 'ARG:plan': 4, 'TYR:plan': 3, 'ASN:plan1': 2, 'TRP:plan': 1, 'ASP:plan': 2, 'PHE:plan': 5, 'GLU:plan': 3, 'HIS:plan': 3} Unresolved non-hydrogen planarities: 123 Chain: "R" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 33 Unusual residues: {'SRW': 1} Classifications: {'undetermined': 1} Time building chain proxies: 2.74, per 1000 atoms: 1.21 Number of scatterers: 2269 At special positions: 0 Unit cell: (48.616, 63.448, 83.224, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 11 16.00 F 1 9.00 O 393 8.00 N 383 7.00 C 1481 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 - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 0.88 Conformation dependent library (CDL) restraints added in 636.7 milliseconds 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 584 Finding SS restraints... Secondary structure from input PDB file: 12 helices and 1 sheets defined 85.5% alpha, 1.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.19 Creating SS restraints... Processing helix chain 'R' and resid 51 through 55 removed outlier: 4.267A pdb=" N LEU R 54 " --> pdb=" O SER R 51 " (cutoff:3.500A) Processing helix chain 'R' and resid 59 through 88 removed outlier: 3.772A pdb=" N VAL R 79 " --> pdb=" O VAL R 75 " (cutoff:3.500A) Processing helix chain 'R' and resid 101 through 127 removed outlier: 3.722A pdb=" N MET R 120 " --> pdb=" O LEU R 116 " (cutoff:3.500A) Proline residue: R 121 - end of helix Processing helix chain 'R' and resid 136 through 172 removed outlier: 3.505A pdb=" N ARG R 142 " --> pdb=" O ASP R 138 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N TYR R 145 " --> pdb=" O CYS R 141 " (cutoff:3.500A) Processing helix chain 'R' and resid 172 through 180 Processing helix chain 'R' and resid 181 through 200 Processing helix chain 'R' and resid 202 through 207 removed outlier: 3.556A pdb=" N THR R 206 " --> pdb=" O PRO R 202 " (cutoff:3.500A) Processing helix chain 'R' and resid 229 through 245 Processing helix chain 'R' and resid 245 through 271 Processing helix chain 'R' and resid 293 through 329 removed outlier: 3.991A pdb=" N VAL R 309 " --> pdb=" O LEU R 305 " (cutoff:3.500A) Proline residue: R 318 - end of helix removed outlier: 3.530A pdb=" N ILE R 329 " --> pdb=" O MET R 325 " (cutoff:3.500A) Processing helix chain 'R' and resid 335 through 368 removed outlier: 4.026A pdb=" N MET R 347 " --> pdb=" O HIS R 343 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N SER R 356 " --> pdb=" O LEU R 352 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N SER R 357 " --> pdb=" O PHE R 353 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N THR R 358 " --> pdb=" O TYR R 354 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASN R 360 " --> pdb=" O SER R 356 " (cutoff:3.500A) Proline residue: R 361 - end of helix Processing helix chain 'R' and resid 368 through 378 Processing sheet with id=AA1, first strand: chain 'R' and resid 209 through 211 193 hydrogen bonds defined for protein. 576 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: 0.61 Time building geometry restraints manager: 0.76 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 372 1.33 - 1.45: 641 1.45 - 1.57: 1295 1.57 - 1.69: 0 1.69 - 1.81: 16 Bond restraints: 2324 Sorted by residual: bond pdb=" C13 SRW R 501 " pdb=" C16 SRW R 501 " ideal model delta sigma weight residual 1.447 1.290 0.157 2.00e-02 2.50e+03 6.18e+01 bond pdb=" C14 SRW R 501 " pdb=" N3 SRW R 501 " ideal model delta sigma weight residual 1.309 1.453 -0.144 2.00e-02 2.50e+03 5.18e+01 bond pdb=" C13 SRW R 501 " pdb=" N1 SRW R 501 " ideal model delta sigma weight residual 1.357 1.491 -0.134 2.00e-02 2.50e+03 4.52e+01 bond pdb=" C13 SRW R 501 " pdb=" N2 SRW R 501 " ideal model delta sigma weight residual 1.327 1.209 0.118 2.00e-02 2.50e+03 3.46e+01 bond pdb=" C18 SRW R 501 " pdb=" N4 SRW R 501 " ideal model delta sigma weight residual 1.380 1.478 -0.098 2.00e-02 2.50e+03 2.41e+01 ... (remaining 2319 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.77: 3140 2.77 - 5.53: 41 5.53 - 8.30: 8 8.30 - 11.06: 2 11.06 - 13.83: 1 Bond angle restraints: 3192 Sorted by residual: angle pdb=" C14 SRW R 501 " pdb=" C24 SRW R 501 " pdb=" C26 SRW R 501 " ideal model delta sigma weight residual 122.08 135.91 -13.83 3.00e+00 1.11e-01 2.12e+01 angle pdb=" C ALA R 200 " pdb=" N VAL R 201 " pdb=" CA VAL R 201 " ideal model delta sigma weight residual 120.24 122.54 -2.30 6.30e-01 2.52e+00 1.33e+01 angle pdb=" C VAL R 201 " pdb=" CA VAL R 201 " pdb=" CB VAL R 201 " ideal model delta sigma weight residual 114.35 110.50 3.85 1.06e+00 8.90e-01 1.32e+01 angle pdb=" C13 SRW R 501 " pdb=" C16 SRW R 501 " pdb=" C15 SRW R 501 " ideal model delta sigma weight residual 115.31 126.05 -10.74 3.00e+00 1.11e-01 1.28e+01 angle pdb=" C13 SRW R 501 " pdb=" N2 SRW R 501 " pdb=" C14 SRW R 501 " ideal model delta sigma weight residual 118.85 128.84 -9.99 3.00e+00 1.11e-01 1.11e+01 ... (remaining 3187 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 30.65: 1296 30.65 - 61.31: 50 61.31 - 91.96: 4 91.96 - 122.62: 4 122.62 - 153.27: 2 Dihedral angle restraints: 1356 sinusoidal: 458 harmonic: 898 Sorted by residual: dihedral pdb=" C25 SRW R 501 " pdb=" C24 SRW R 501 " pdb=" C26 SRW R 501 " pdb=" F1 SRW R 501 " ideal model delta sinusoidal sigma weight residual 106.02 -100.71 -153.27 1 3.00e+01 1.11e-03 2.02e+01 dihedral pdb=" C14 SRW R 501 " pdb=" C24 SRW R 501 " pdb=" C26 SRW R 501 " pdb=" C25 SRW R 501 " ideal model delta sinusoidal sigma weight residual 110.71 -109.68 -139.61 1 3.00e+01 1.11e-03 1.88e+01 dihedral pdb=" C10 SRW R 501 " pdb=" C8 SRW R 501 " pdb=" C9 SRW R 501 " pdb=" C12 SRW R 501 " ideal model delta sinusoidal sigma weight residual 55.58 -60.83 116.41 1 3.00e+01 1.11e-03 1.54e+01 ... (remaining 1353 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.075: 370 0.075 - 0.150: 20 0.150 - 0.225: 1 0.225 - 0.301: 0 0.301 - 0.376: 1 Chirality restraints: 392 Sorted by residual: chirality pdb=" C24 SRW R 501 " pdb=" C14 SRW R 501 " pdb=" C25 SRW R 501 " pdb=" F1 SRW R 501 " both_signs ideal model delta sigma weight residual True 1.45 1.83 -0.38 2.00e-01 2.50e+01 3.53e+00 chirality pdb=" C8 SRW R 501 " pdb=" C12 SRW R 501 " pdb=" C3 SRW R 501 " pdb=" C9 SRW R 501 " both_signs ideal model delta sigma weight residual False -2.46 -2.66 0.21 2.00e-01 2.50e+01 1.06e+00 chirality pdb=" CA VAL R 56 " pdb=" N VAL R 56 " pdb=" C VAL R 56 " pdb=" CB VAL R 56 " both_signs ideal model delta sigma weight residual False 2.44 2.57 -0.12 2.00e-01 2.50e+01 3.90e-01 ... (remaining 389 not shown) Planarity restraints: 391 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C HIS R 132 " -0.025 5.00e-02 4.00e+02 3.72e-02 2.22e+00 pdb=" N PRO R 133 " 0.064 5.00e-02 4.00e+02 pdb=" CA PRO R 133 " -0.019 5.00e-02 4.00e+02 pdb=" CD PRO R 133 " -0.021 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA GLU R 165 " 0.005 2.00e-02 2.50e+03 1.05e-02 1.11e+00 pdb=" C GLU R 165 " -0.018 2.00e-02 2.50e+03 pdb=" O GLU R 165 " 0.007 2.00e-02 2.50e+03 pdb=" N ARG R 166 " 0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG R 166 " 0.004 2.00e-02 2.50e+03 8.62e-03 7.43e-01 pdb=" C ARG R 166 " -0.015 2.00e-02 2.50e+03 pdb=" O ARG R 166 " 0.006 2.00e-02 2.50e+03 pdb=" N TYR R 167 " 0.005 2.00e-02 2.50e+03 ... (remaining 388 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 328 2.75 - 3.29: 2423 3.29 - 3.83: 3985 3.83 - 4.36: 4206 4.36 - 4.90: 7698 Nonbonded interactions: 18640 Sorted by model distance: nonbonded pdb=" OE1 GLU R 123 " pdb=" OH TYR R 354 " model vdw 2.214 3.040 nonbonded pdb=" OD2 ASP R 112 " pdb=" ND2 ASN R 360 " model vdw 2.347 3.120 nonbonded pdb=" OH TYR L 11 " pdb=" O LEU R 54 " model vdw 2.352 3.040 nonbonded pdb=" O GLU R 123 " pdb=" N ILE R 128 " model vdw 2.410 3.120 nonbonded pdb=" OD1 ASP R 138 " pdb=" N ALA R 139 " model vdw 2.414 3.120 ... (remaining 18635 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.460 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: 0.100 Check model and map are aligned: 0.020 Set scattering table: 0.020 Process input model: 11.800 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: 0.010 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:3.020 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 16.470 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7291 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 : 0.008 0.157 2324 Z= 0.529 Angle : 0.808 13.829 3192 Z= 0.383 Chirality : 0.041 0.376 392 Planarity : 0.004 0.037 391 Dihedral : 18.978 153.271 772 Min Nonbonded Distance : 2.214 Molprobity Statistics. All-atom Clashscore : 5.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 0.46 % Allowed : 7.34 % Favored : 92.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.25 (0.48), residues: 296 helix: 2.15 (0.32), residues: 232 sheet: None (None), residues: 0 loop : -1.00 (0.78), residues: 64 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP R 134 HIS 0.003 0.001 HIS R 343 PHE 0.012 0.001 PHE R 375 TYR 0.014 0.002 TYR R 319 ARG 0.004 0.000 ARG R 148 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 42 residues out of total 263 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 41 time to evaluate : 0.249 Fit side-chains revert: symmetry clash outliers start: 1 outliers final: 0 residues processed: 42 average time/residue: 0.2157 time to fit residues: 10.2354 Evaluate side-chains 36 residues out of total 263 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 36 time to evaluate : 0.249 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 25 optimal weight: 2.9990 chunk 22 optimal weight: 10.0000 chunk 12 optimal weight: 5.9990 chunk 7 optimal weight: 0.6980 chunk 15 optimal weight: 0.3980 chunk 23 optimal weight: 0.7980 chunk 9 optimal weight: 0.7980 chunk 14 optimal weight: 0.9990 chunk 17 optimal weight: 0.8980 chunk 27 optimal weight: 0.5980 chunk 8 optimal weight: 0.0370 overall best weight: 0.5058 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 158 ASN R 343 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4128 r_free = 0.4128 target = 0.171948 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3898 r_free = 0.3898 target = 0.151138 restraints weight = 3564.598| |-----------------------------------------------------------------------------| r_work (start): 0.3895 rms_B_bonded: 2.28 r_work: 0.3785 rms_B_bonded: 3.25 restraints_weight: 0.5000 r_work (final): 0.3785 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7584 moved from start: 0.1351 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 2324 Z= 0.193 Angle : 0.584 6.040 3192 Z= 0.306 Chirality : 0.042 0.241 392 Planarity : 0.004 0.034 391 Dihedral : 18.242 147.536 358 Min Nonbonded Distance : 2.520 Molprobity Statistics. All-atom Clashscore : 5.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 1.83 % Allowed : 7.80 % Favored : 90.37 % 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: 1.97 (0.48), residues: 296 helix: 2.00 (0.32), residues: 233 sheet: -3.89 (1.02), residues: 10 loop : -0.71 (0.89), residues: 53 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP R 134 HIS 0.003 0.001 HIS R 343 PHE 0.016 0.002 PHE R 375 TYR 0.019 0.002 TYR R 364 ARG 0.003 0.000 ARG R 148 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 51 residues out of total 263 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 47 time to evaluate : 0.230 Fit side-chains revert: symmetry clash REVERT: R 364 TYR cc_start: 0.8124 (m-80) cc_final: 0.7545 (m-80) outliers start: 4 outliers final: 2 residues processed: 48 average time/residue: 0.1676 time to fit residues: 9.2975 Evaluate side-chains 43 residues out of total 263 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 41 time to evaluate : 0.225 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 210 GLN Chi-restraints excluded: chain R residue 228 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 17 optimal weight: 3.9990 chunk 11 optimal weight: 5.9990 chunk 3 optimal weight: 0.7980 chunk 26 optimal weight: 0.5980 chunk 28 optimal weight: 0.9990 chunk 27 optimal weight: 0.5980 chunk 15 optimal weight: 6.9990 chunk 25 optimal weight: 0.8980 chunk 5 optimal weight: 6.9990 chunk 8 optimal weight: 0.8980 chunk 6 optimal weight: 0.8980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 81 ASN R 158 ASN R 238 GLN R 365 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4101 r_free = 0.4101 target = 0.169349 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 27)----------------| | r_work = 0.3872 r_free = 0.3872 target = 0.148849 restraints weight = 3593.869| |-----------------------------------------------------------------------------| r_work (start): 0.3869 rms_B_bonded: 2.25 r_work: 0.3766 rms_B_bonded: 3.16 restraints_weight: 0.5000 r_work (final): 0.3766 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7604 moved from start: 0.1673 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 2324 Z= 0.203 Angle : 0.578 6.175 3192 Z= 0.299 Chirality : 0.041 0.237 392 Planarity : 0.004 0.038 391 Dihedral : 17.836 147.543 358 Min Nonbonded Distance : 2.423 Molprobity Statistics. All-atom Clashscore : 5.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.04 % Favored : 96.96 % Rotamer: Outliers : 1.83 % Allowed : 11.01 % Favored : 87.16 % 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: 1.82 (0.48), residues: 296 helix: 1.88 (0.32), residues: 232 sheet: -3.61 (1.13), residues: 10 loop : -0.70 (0.89), residues: 54 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP R 134 HIS 0.003 0.001 HIS R 320 PHE 0.015 0.002 PHE R 375 TYR 0.014 0.002 TYR R 319 ARG 0.004 0.001 ARG L 8 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 51 residues out of total 263 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 47 time to evaluate : 0.253 Fit side-chains revert: symmetry clash REVERT: R 105 LEU cc_start: 0.8850 (mt) cc_final: 0.8648 (mt) REVERT: R 262 LYS cc_start: 0.8004 (tptt) cc_final: 0.7661 (tptm) outliers start: 4 outliers final: 2 residues processed: 47 average time/residue: 0.1701 time to fit residues: 9.2661 Evaluate side-chains 49 residues out of total 263 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 47 time to evaluate : 0.246 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 228 ILE Chi-restraints excluded: chain R residue 239 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 22 optimal weight: 6.9990 chunk 29 optimal weight: 0.7980 chunk 13 optimal weight: 7.9990 chunk 4 optimal weight: 4.9990 chunk 20 optimal weight: 0.7980 chunk 26 optimal weight: 0.0870 chunk 1 optimal weight: 3.9990 chunk 19 optimal weight: 0.7980 chunk 6 optimal weight: 6.9990 chunk 8 optimal weight: 0.9980 chunk 2 optimal weight: 3.9990 overall best weight: 0.6958 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 81 ASN R 158 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4090 r_free = 0.4090 target = 0.168877 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3876 r_free = 0.3876 target = 0.148805 restraints weight = 3522.787| |-----------------------------------------------------------------------------| r_work (start): 0.3862 rms_B_bonded: 2.23 r_work: 0.3759 rms_B_bonded: 3.14 restraints_weight: 0.5000 r_work (final): 0.3759 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7587 moved from start: 0.1940 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 2324 Z= 0.193 Angle : 0.579 6.554 3192 Z= 0.292 Chirality : 0.042 0.295 392 Planarity : 0.004 0.039 391 Dihedral : 16.893 147.671 358 Min Nonbonded Distance : 2.419 Molprobity Statistics. All-atom Clashscore : 5.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 2.29 % Allowed : 11.47 % Favored : 86.24 % 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: 1.88 (0.48), residues: 296 helix: 1.89 (0.32), residues: 232 sheet: -3.03 (1.40), residues: 10 loop : -0.66 (0.91), residues: 54 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP R 134 HIS 0.003 0.001 HIS R 320 PHE 0.014 0.001 PHE R 375 TYR 0.013 0.002 TYR R 319 ARG 0.002 0.000 ARG L 8 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 53 residues out of total 263 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 48 time to evaluate : 0.267 Fit side-chains revert: symmetry clash REVERT: R 105 LEU cc_start: 0.8802 (mt) cc_final: 0.8597 (mt) REVERT: R 262 LYS cc_start: 0.8048 (tptt) cc_final: 0.7725 (tptm) outliers start: 5 outliers final: 3 residues processed: 50 average time/residue: 0.1740 time to fit residues: 10.2453 Evaluate side-chains 47 residues out of total 263 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 44 time to evaluate : 0.285 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 170 ILE Chi-restraints excluded: chain R residue 210 GLN Chi-restraints excluded: chain R residue 228 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 17 optimal weight: 3.9990 chunk 14 optimal weight: 1.9990 chunk 11 optimal weight: 5.9990 chunk 9 optimal weight: 3.9990 chunk 10 optimal weight: 0.7980 chunk 24 optimal weight: 0.1980 chunk 4 optimal weight: 6.9990 chunk 26 optimal weight: 0.0370 chunk 13 optimal weight: 0.9990 chunk 7 optimal weight: 4.9990 chunk 28 optimal weight: 0.9990 overall best weight: 0.6062 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 81 ASN R 158 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4102 r_free = 0.4102 target = 0.170044 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3881 r_free = 0.3881 target = 0.149424 restraints weight = 3609.549| |-----------------------------------------------------------------------------| r_work (start): 0.3862 rms_B_bonded: 2.31 r_work: 0.3757 rms_B_bonded: 3.26 restraints_weight: 0.5000 r_work (final): 0.3757 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7578 moved from start: 0.2023 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 2324 Z= 0.187 Angle : 0.585 6.193 3192 Z= 0.294 Chirality : 0.043 0.344 392 Planarity : 0.004 0.040 391 Dihedral : 15.793 147.507 358 Min Nonbonded Distance : 2.389 Molprobity Statistics. All-atom Clashscore : 5.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 2.75 % Allowed : 13.76 % Favored : 83.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.92 (0.48), residues: 296 helix: 1.90 (0.32), residues: 232 sheet: -2.77 (1.53), residues: 10 loop : -0.59 (0.91), residues: 54 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP R 134 HIS 0.002 0.001 HIS R 320 PHE 0.013 0.001 PHE R 375 TYR 0.016 0.002 TYR R 167 ARG 0.001 0.000 ARG R 322 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 51 residues out of total 263 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 45 time to evaluate : 0.256 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: R 105 LEU cc_start: 0.8811 (mt) cc_final: 0.8602 (mt) REVERT: R 262 LYS cc_start: 0.7954 (tptt) cc_final: 0.7641 (tptm) outliers start: 6 outliers final: 4 residues processed: 48 average time/residue: 0.1758 time to fit residues: 9.7708 Evaluate side-chains 49 residues out of total 263 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 45 time to evaluate : 0.256 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 170 ILE Chi-restraints excluded: chain R residue 210 GLN Chi-restraints excluded: chain R residue 228 ILE Chi-restraints excluded: chain R residue 359 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 6 optimal weight: 1.9990 chunk 21 optimal weight: 2.9990 chunk 2 optimal weight: 2.9990 chunk 7 optimal weight: 0.8980 chunk 11 optimal weight: 5.9990 chunk 26 optimal weight: 3.9990 chunk 13 optimal weight: 10.0000 chunk 23 optimal weight: 0.6980 chunk 25 optimal weight: 1.9990 chunk 9 optimal weight: 2.9990 chunk 16 optimal weight: 0.2980 overall best weight: 1.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 158 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4063 r_free = 0.4063 target = 0.166883 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3838 r_free = 0.3838 target = 0.146098 restraints weight = 3601.886| |-----------------------------------------------------------------------------| r_work (start): 0.3828 rms_B_bonded: 2.26 r_work: 0.3725 rms_B_bonded: 3.17 restraints_weight: 0.5000 r_work (final): 0.3725 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7633 moved from start: 0.2004 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 2324 Z= 0.251 Angle : 0.608 6.174 3192 Z= 0.311 Chirality : 0.044 0.320 392 Planarity : 0.004 0.040 391 Dihedral : 15.629 147.575 358 Min Nonbonded Distance : 2.559 Molprobity Statistics. All-atom Clashscore : 5.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.72 % Favored : 96.28 % Rotamer: Outliers : 3.67 % Allowed : 12.84 % Favored : 83.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.70 (0.48), residues: 296 helix: 1.72 (0.32), residues: 232 sheet: -2.51 (1.64), residues: 10 loop : -0.62 (0.91), residues: 54 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP R 134 HIS 0.003 0.001 HIS R 320 PHE 0.015 0.002 PHE R 375 TYR 0.015 0.002 TYR R 319 ARG 0.001 0.000 ARG L 8 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 53 residues out of total 263 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 45 time to evaluate : 0.228 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: R 105 LEU cc_start: 0.8844 (mt) cc_final: 0.8625 (mt) REVERT: R 262 LYS cc_start: 0.7980 (tptt) cc_final: 0.7663 (tptm) outliers start: 8 outliers final: 5 residues processed: 47 average time/residue: 0.1812 time to fit residues: 9.8368 Evaluate side-chains 50 residues out of total 263 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 45 time to evaluate : 0.231 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 170 ILE Chi-restraints excluded: chain R residue 210 GLN Chi-restraints excluded: chain R residue 228 ILE Chi-restraints excluded: chain R residue 239 VAL Chi-restraints excluded: chain R residue 359 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 7 optimal weight: 0.9980 chunk 21 optimal weight: 0.6980 chunk 14 optimal weight: 5.9990 chunk 10 optimal weight: 1.9990 chunk 2 optimal weight: 2.9990 chunk 18 optimal weight: 0.9980 chunk 4 optimal weight: 4.9990 chunk 16 optimal weight: 7.9990 chunk 19 optimal weight: 0.7980 chunk 6 optimal weight: 0.8980 chunk 13 optimal weight: 3.9990 overall best weight: 0.8780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 81 ASN R 158 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4076 r_free = 0.4076 target = 0.167948 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3853 r_free = 0.3853 target = 0.147225 restraints weight = 3647.033| |-----------------------------------------------------------------------------| r_work (start): 0.3847 rms_B_bonded: 2.31 r_work: 0.3741 rms_B_bonded: 3.23 restraints_weight: 0.5000 r_work (final): 0.3741 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7616 moved from start: 0.2077 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 2324 Z= 0.219 Angle : 0.607 6.451 3192 Z= 0.308 Chirality : 0.043 0.325 392 Planarity : 0.004 0.041 391 Dihedral : 15.468 147.513 358 Min Nonbonded Distance : 2.341 Molprobity Statistics. All-atom Clashscore : 6.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.38 % Favored : 96.62 % Rotamer: Outliers : 3.67 % Allowed : 13.76 % Favored : 82.57 % 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: 1.74 (0.48), residues: 296 helix: 1.73 (0.32), residues: 232 sheet: -2.05 (1.77), residues: 10 loop : -0.58 (0.92), residues: 54 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP R 134 HIS 0.003 0.001 HIS R 320 PHE 0.014 0.002 PHE R 375 TYR 0.016 0.002 TYR R 167 ARG 0.001 0.000 ARG L 9 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 53 residues out of total 263 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 45 time to evaluate : 0.235 Fit side-chains revert: symmetry clash REVERT: R 70 TYR cc_start: 0.8288 (m-80) cc_final: 0.8012 (m-80) REVERT: R 105 LEU cc_start: 0.8827 (mt) cc_final: 0.8614 (mt) REVERT: R 262 LYS cc_start: 0.7961 (tptt) cc_final: 0.7645 (tptm) REVERT: R 359 ILE cc_start: 0.8577 (OUTLIER) cc_final: 0.8164 (tt) outliers start: 8 outliers final: 5 residues processed: 47 average time/residue: 0.1716 time to fit residues: 9.3121 Evaluate side-chains 50 residues out of total 263 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 44 time to evaluate : 0.228 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 81 ASN Chi-restraints excluded: chain R residue 170 ILE Chi-restraints excluded: chain R residue 210 GLN Chi-restraints excluded: chain R residue 228 ILE Chi-restraints excluded: chain R residue 239 VAL Chi-restraints excluded: chain R residue 359 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 10 optimal weight: 3.9990 chunk 26 optimal weight: 0.8980 chunk 7 optimal weight: 0.9990 chunk 3 optimal weight: 0.5980 chunk 0 optimal weight: 1.9990 chunk 13 optimal weight: 9.9990 chunk 22 optimal weight: 2.9990 chunk 2 optimal weight: 2.9990 chunk 8 optimal weight: 0.7980 chunk 27 optimal weight: 0.6980 chunk 25 optimal weight: 0.8980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 158 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4073 r_free = 0.4073 target = 0.167847 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3850 r_free = 0.3850 target = 0.147157 restraints weight = 3686.015| |-----------------------------------------------------------------------------| r_work (start): 0.3842 rms_B_bonded: 2.32 r_work: 0.3736 rms_B_bonded: 3.25 restraints_weight: 0.5000 r_work (final): 0.3736 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7610 moved from start: 0.2155 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 2324 Z= 0.212 Angle : 0.619 7.367 3192 Z= 0.310 Chirality : 0.043 0.325 392 Planarity : 0.004 0.041 391 Dihedral : 15.392 147.519 358 Min Nonbonded Distance : 2.477 Molprobity Statistics. All-atom Clashscore : 6.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.38 % Favored : 96.62 % Rotamer: Outliers : 3.67 % Allowed : 13.76 % Favored : 82.57 % 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: 1.75 (0.48), residues: 296 helix: 1.73 (0.32), residues: 232 sheet: -1.93 (1.82), residues: 10 loop : -0.59 (0.93), residues: 54 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP R 134 HIS 0.003 0.001 HIS R 320 PHE 0.014 0.001 PHE R 375 TYR 0.017 0.002 TYR R 167 ARG 0.005 0.000 ARG R 148 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 52 residues out of total 263 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 44 time to evaluate : 0.248 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: R 70 TYR cc_start: 0.8265 (m-80) cc_final: 0.8037 (m-80) REVERT: R 105 LEU cc_start: 0.8806 (mt) cc_final: 0.8573 (mt) REVERT: R 262 LYS cc_start: 0.7964 (tptt) cc_final: 0.7653 (tptm) outliers start: 8 outliers final: 6 residues processed: 47 average time/residue: 0.1625 time to fit residues: 8.8597 Evaluate side-chains 50 residues out of total 263 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 44 time to evaluate : 0.247 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 170 ILE Chi-restraints excluded: chain R residue 210 GLN Chi-restraints excluded: chain R residue 228 ILE Chi-restraints excluded: chain R residue 239 VAL Chi-restraints excluded: chain R residue 359 ILE Chi-restraints excluded: chain R residue 367 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 16 optimal weight: 0.0030 chunk 0 optimal weight: 2.9990 chunk 22 optimal weight: 4.9990 chunk 18 optimal weight: 0.5980 chunk 20 optimal weight: 0.7980 chunk 23 optimal weight: 0.9990 chunk 26 optimal weight: 0.0980 chunk 29 optimal weight: 0.9990 chunk 19 optimal weight: 0.9990 chunk 4 optimal weight: 5.9990 chunk 6 optimal weight: 5.9990 overall best weight: 0.4992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 158 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4098 r_free = 0.4098 target = 0.169939 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3881 r_free = 0.3881 target = 0.149502 restraints weight = 3559.570| |-----------------------------------------------------------------------------| r_work (start): 0.3865 rms_B_bonded: 2.27 r_work: 0.3757 rms_B_bonded: 3.25 restraints_weight: 0.5000 r_work (final): 0.3757 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7576 moved from start: 0.2295 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 2324 Z= 0.184 Angle : 0.595 7.933 3192 Z= 0.297 Chirality : 0.042 0.328 392 Planarity : 0.004 0.042 391 Dihedral : 15.163 147.518 358 Min Nonbonded Distance : 2.481 Molprobity Statistics. All-atom Clashscore : 5.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 2.75 % Allowed : 15.60 % Favored : 81.65 % 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: 1.91 (0.48), residues: 296 helix: 1.84 (0.32), residues: 232 sheet: -1.67 (1.96), residues: 10 loop : -0.55 (0.94), residues: 54 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP R 134 HIS 0.002 0.001 HIS R 320 PHE 0.011 0.001 PHE R 375 TYR 0.017 0.002 TYR R 167 ARG 0.004 0.000 ARG R 148 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 53 residues out of total 263 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 47 time to evaluate : 0.228 Fit side-chains revert: symmetry clash REVERT: R 70 TYR cc_start: 0.8278 (m-80) cc_final: 0.8043 (m-80) REVERT: R 105 LEU cc_start: 0.8786 (mt) cc_final: 0.8561 (mt) REVERT: R 262 LYS cc_start: 0.7877 (tptt) cc_final: 0.7461 (ttmm) outliers start: 6 outliers final: 6 residues processed: 49 average time/residue: 0.1674 time to fit residues: 9.5084 Evaluate side-chains 51 residues out of total 263 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 45 time to evaluate : 0.248 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 158 ASN Chi-restraints excluded: chain R residue 170 ILE Chi-restraints excluded: chain R residue 210 GLN Chi-restraints excluded: chain R residue 228 ILE Chi-restraints excluded: chain R residue 239 VAL Chi-restraints excluded: chain R residue 367 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 17 optimal weight: 7.9990 chunk 25 optimal weight: 0.8980 chunk 23 optimal weight: 0.3980 chunk 16 optimal weight: 0.9990 chunk 24 optimal weight: 0.6980 chunk 20 optimal weight: 1.9990 chunk 7 optimal weight: 5.9990 chunk 4 optimal weight: 5.9990 chunk 26 optimal weight: 2.9990 chunk 28 optimal weight: 0.5980 chunk 27 optimal weight: 0.5980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 158 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4092 r_free = 0.4092 target = 0.169373 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3873 r_free = 0.3873 target = 0.148750 restraints weight = 3570.677| |-----------------------------------------------------------------------------| r_work (start): 0.3855 rms_B_bonded: 2.26 r_work: 0.3752 rms_B_bonded: 3.20 restraints_weight: 0.5000 r_work (final): 0.3752 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7572 moved from start: 0.2390 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 2324 Z= 0.199 Angle : 0.633 9.607 3192 Z= 0.310 Chirality : 0.043 0.329 392 Planarity : 0.004 0.041 391 Dihedral : 15.214 147.526 358 Min Nonbonded Distance : 2.462 Molprobity Statistics. All-atom Clashscore : 5.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.04 % Favored : 96.96 % Rotamer: Outliers : 3.21 % Allowed : 15.14 % Favored : 81.65 % 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: 1.84 (0.49), residues: 296 helix: 1.77 (0.32), residues: 232 sheet: -1.59 (1.96), residues: 10 loop : -0.51 (0.95), residues: 54 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP R 134 HIS 0.003 0.001 HIS R 343 PHE 0.012 0.001 PHE R 375 TYR 0.021 0.002 TYR R 346 ARG 0.005 0.000 ARG R 148 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 592 Ramachandran restraints generated. 296 Oldfield, 0 Emsley, 296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 52 residues out of total 263 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 45 time to evaluate : 0.272 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: R 70 TYR cc_start: 0.8277 (m-80) cc_final: 0.8056 (m-80) REVERT: R 105 LEU cc_start: 0.8797 (mt) cc_final: 0.8574 (mt) REVERT: R 262 LYS cc_start: 0.7902 (tptt) cc_final: 0.7624 (tptm) outliers start: 7 outliers final: 7 residues processed: 47 average time/residue: 0.1794 time to fit residues: 9.8434 Evaluate side-chains 52 residues out of total 263 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 45 time to evaluate : 0.215 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain R residue 158 ASN Chi-restraints excluded: chain R residue 170 ILE Chi-restraints excluded: chain R residue 210 GLN Chi-restraints excluded: chain R residue 228 ILE Chi-restraints excluded: chain R residue 237 ILE Chi-restraints excluded: chain R residue 239 VAL Chi-restraints excluded: chain R residue 367 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 15 optimal weight: 0.0970 chunk 19 optimal weight: 0.2980 chunk 18 optimal weight: 2.9990 chunk 13 optimal weight: 7.9990 chunk 22 optimal weight: 7.9990 chunk 11 optimal weight: 0.9990 chunk 29 optimal weight: 0.1980 chunk 8 optimal weight: 0.7980 chunk 25 optimal weight: 0.7980 chunk 26 optimal weight: 0.6980 chunk 1 optimal weight: 0.0070 overall best weight: 0.2596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 158 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4117 r_free = 0.4117 target = 0.171688 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3902 r_free = 0.3902 target = 0.151312 restraints weight = 3504.231| |-----------------------------------------------------------------------------| r_work (start): 0.3886 rms_B_bonded: 2.23 r_work: 0.3785 rms_B_bonded: 3.15 restraints_weight: 0.5000 r_work (final): 0.3785 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7513 moved from start: 0.2563 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 2324 Z= 0.180 Angle : 0.651 13.468 3192 Z= 0.311 Chirality : 0.043 0.328 392 Planarity : 0.004 0.042 391 Dihedral : 15.084 147.547 358 Min Nonbonded Distance : 2.472 Molprobity Statistics. All-atom Clashscore : 5.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 1.38 % Allowed : 17.43 % Favored : 81.19 % 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: 1.93 (0.49), residues: 296 helix: 1.84 (0.33), residues: 232 sheet: -1.60 (1.91), residues: 10 loop : -0.48 (0.97), residues: 54 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP R 134 HIS 0.002 0.001 HIS R 343 PHE 0.010 0.001 PHE R 375 TYR 0.018 0.002 TYR R 167 ARG 0.002 0.000 ARG R 148 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1487.45 seconds wall clock time: 26 minutes 27.43 seconds (1587.43 seconds total)