Starting phenix.real_space_refine on Tue Feb 11 01:12:16 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6uwf_20922/02_2025/6uwf_20922.cif Found real_map, /net/cci-nas-00/data/ceres_data/6uwf_20922/02_2025/6uwf_20922.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.08 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/6uwf_20922/02_2025/6uwf_20922.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6uwf_20922/02_2025/6uwf_20922.map" model { file = "/net/cci-nas-00/data/ceres_data/6uwf_20922/02_2025/6uwf_20922.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6uwf_20922/02_2025/6uwf_20922.cif" } resolution = 3.08 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: 5 Type Number sf(0) Gaussians P 2 5.49 5 S 18 5.16 5 C 2096 2.51 5 N 502 2.21 5 O 560 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 16 residue(s): 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib" Total number of atoms: 3178 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 3105 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3105 Classifications: {'peptide': 417} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 18, 'TRANS': 398} Chain breaks: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "A" Number of atoms: 73 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 73 Unusual residues: {'6OU': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 27 Planarities with less than four sites: {'6OU:plan-1': 1} Unresolved non-hydrogen planarities: 1 Time building chain proxies: 2.96, per 1000 atoms: 0.93 Number of scatterers: 3178 At special positions: 0 Unit cell: (71.02, 67.84, 81.62, 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 18 16.00 P 2 15.00 O 560 8.00 N 502 7.00 C 2096 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=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 1.30 Conformation dependent library (CDL) restraints added in 407.5 milliseconds 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 750 Finding SS restraints... Secondary structure from input PDB file: 20 helices and 0 sheets defined 84.4% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.33 Creating SS restraints... Processing helix chain 'A' and resid 2 through 9 removed outlier: 3.650A pdb=" N LYS A 6 " --> pdb=" O GLY A 2 " (cutoff:3.500A) Processing helix chain 'A' and resid 11 through 33 removed outlier: 3.883A pdb=" N VAL A 26 " --> pdb=" O LEU A 22 " (cutoff:3.500A) Processing helix chain 'A' and resid 35 through 43 Processing helix chain 'A' and resid 44 through 57 removed outlier: 3.982A pdb=" N PHE A 50 " --> pdb=" O PHE A 46 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LEU A 57 " --> pdb=" O LEU A 53 " (cutoff:3.500A) Processing helix chain 'A' and resid 57 through 69 removed outlier: 3.589A pdb=" N ALA A 64 " --> pdb=" O PRO A 60 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N SER A 65 " --> pdb=" O ILE A 61 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N VAL A 68 " --> pdb=" O ALA A 64 " (cutoff:3.500A) Processing helix chain 'A' and resid 75 through 107 removed outlier: 3.630A pdb=" N TYR A 88 " --> pdb=" O LYS A 84 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N SER A 93 " --> pdb=" O TYR A 89 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N THR A 98 " --> pdb=" O ALA A 94 " (cutoff:3.500A) Processing helix chain 'A' and resid 130 through 136 removed outlier: 3.619A pdb=" N LEU A 134 " --> pdb=" O LEU A 130 " (cutoff:3.500A) Processing helix chain 'A' and resid 141 through 148 Processing helix chain 'A' and resid 150 through 169 removed outlier: 3.586A pdb=" N PHE A 156 " --> pdb=" O LEU A 152 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 221 removed outlier: 3.737A pdb=" N ARG A 177 " --> pdb=" O ASN A 173 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ASN A 199 " --> pdb=" O TYR A 195 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N GLN A 203 " --> pdb=" O ASN A 199 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N TYR A 204 " --> pdb=" O GLY A 200 " (cutoff:3.500A) Proline residue: A 206 - end of helix removed outlier: 3.617A pdb=" N TYR A 215 " --> pdb=" O ALA A 211 " (cutoff:3.500A) Processing helix chain 'A' and resid 226 through 245 removed outlier: 3.528A pdb=" N LYS A 230 " --> pdb=" O GLY A 226 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLY A 238 " --> pdb=" O ALA A 234 " (cutoff:3.500A) Processing helix chain 'A' and resid 246 through 253 Processing helix chain 'A' and resid 257 through 276 removed outlier: 5.780A pdb=" N ASP A 267 " --> pdb=" O LYS A 263 " (cutoff:3.500A) removed outlier: 5.437A pdb=" N ALA A 268 " --> pdb=" O HIS A 264 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N THR A 271 " --> pdb=" O ASP A 267 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N VAL A 274 " --> pdb=" O LEU A 270 " (cutoff:3.500A) Processing helix chain 'A' and resid 281 through 292 Processing helix chain 'A' and resid 295 through 307 removed outlier: 4.264A pdb=" N PHE A 301 " --> pdb=" O GLY A 297 " (cutoff:3.500A) Proline residue: A 304 - end of helix Processing helix chain 'A' and resid 311 through 329 removed outlier: 3.545A pdb=" N THR A 322 " --> pdb=" O GLN A 318 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N PHE A 323 " --> pdb=" O GLY A 319 " (cutoff:3.500A) Processing helix chain 'A' and resid 334 through 352 removed outlier: 3.725A pdb=" N THR A 340 " --> pdb=" O GLY A 336 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N VAL A 346 " --> pdb=" O VAL A 342 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N LEU A 347 " --> pdb=" O LEU A 343 " (cutoff:3.500A) Processing helix chain 'A' and resid 357 through 371 removed outlier: 3.790A pdb=" N ILE A 361 " --> pdb=" O GLY A 357 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N ALA A 364 " --> pdb=" O ALA A 360 " (cutoff:3.500A) removed outlier: 5.013A pdb=" N MET A 365 " --> pdb=" O ILE A 361 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N VAL A 366 " --> pdb=" O MET A 362 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N VAL A 370 " --> pdb=" O VAL A 366 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLY A 371 " --> pdb=" O LEU A 367 " (cutoff:3.500A) Processing helix chain 'A' and resid 376 through 389 removed outlier: 3.818A pdb=" N ALA A 382 " --> pdb=" O ASN A 378 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N MET A 385 " --> pdb=" O ALA A 381 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ILE A 386 " --> pdb=" O ALA A 382 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ILE A 389 " --> pdb=" O MET A 385 " (cutoff:3.500A) Processing helix chain 'A' and resid 389 through 416 removed outlier: 4.063A pdb=" N GLY A 396 " --> pdb=" O ILE A 392 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N MET A 399 " --> pdb=" O MET A 395 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASP A 405 " --> pdb=" O ASN A 401 " (cutoff:3.500A) 224 hydrogen bonds defined for protein. 672 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: 0.92 Time building geometry restraints manager: 1.38 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 488 1.31 - 1.43: 788 1.43 - 1.56: 1894 1.56 - 1.68: 31 1.68 - 1.80: 35 Bond restraints: 3236 Sorted by residual: bond pdb=" C16 6OU A 502 " pdb=" O18 6OU A 502 " ideal model delta sigma weight residual 1.327 1.415 -0.088 2.00e-02 2.50e+03 1.95e+01 bond pdb=" C16 6OU A 503 " pdb=" O18 6OU A 503 " ideal model delta sigma weight residual 1.327 1.414 -0.087 2.00e-02 2.50e+03 1.90e+01 bond pdb=" C31 6OU A 502 " pdb=" O30 6OU A 502 " ideal model delta sigma weight residual 1.331 1.410 -0.079 2.00e-02 2.50e+03 1.56e+01 bond pdb=" C31 6OU A 503 " pdb=" O30 6OU A 503 " ideal model delta sigma weight residual 1.331 1.409 -0.078 2.00e-02 2.50e+03 1.50e+01 bond pdb=" C39 6OU A 502 " pdb=" C40 6OU A 502 " ideal model delta sigma weight residual 1.497 1.569 -0.072 2.00e-02 2.50e+03 1.30e+01 ... (remaining 3231 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.07: 4295 3.07 - 6.14: 80 6.14 - 9.21: 15 9.21 - 12.28: 2 12.28 - 15.35: 2 Bond angle restraints: 4394 Sorted by residual: angle pdb=" O22 6OU A 502 " pdb=" P23 6OU A 502 " pdb=" O26 6OU A 502 " ideal model delta sigma weight residual 93.95 109.30 -15.35 3.00e+00 1.11e-01 2.62e+01 angle pdb=" O22 6OU A 503 " pdb=" P23 6OU A 503 " pdb=" O26 6OU A 503 " ideal model delta sigma weight residual 93.95 108.18 -14.23 3.00e+00 1.11e-01 2.25e+01 angle pdb=" N ALA A 205 " pdb=" CA ALA A 205 " pdb=" C ALA A 205 " ideal model delta sigma weight residual 109.81 118.33 -8.52 2.21e+00 2.05e-01 1.48e+01 angle pdb=" N LEU A 374 " pdb=" CA LEU A 374 " pdb=" C LEU A 374 " ideal model delta sigma weight residual 113.17 108.81 4.36 1.26e+00 6.30e-01 1.20e+01 angle pdb=" CA TYR A 299 " pdb=" CB TYR A 299 " pdb=" CG TYR A 299 " ideal model delta sigma weight residual 113.90 119.66 -5.76 1.80e+00 3.09e-01 1.03e+01 ... (remaining 4389 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 28.42: 1842 28.42 - 56.85: 65 56.85 - 85.27: 10 85.27 - 113.70: 2 113.70 - 142.12: 3 Dihedral angle restraints: 1922 sinusoidal: 739 harmonic: 1183 Sorted by residual: dihedral pdb=" CA GLN A 121 " pdb=" C GLN A 121 " pdb=" N PHE A 122 " pdb=" CA PHE A 122 " ideal model delta harmonic sigma weight residual -180.00 -154.47 -25.53 0 5.00e+00 4.00e-02 2.61e+01 dihedral pdb=" C37 6OU A 503 " pdb=" C38 6OU A 503 " pdb=" C39 6OU A 503 " pdb=" C40 6OU A 503 " ideal model delta sinusoidal sigma weight residual 178.01 -39.87 -142.12 1 3.00e+01 1.11e-03 1.91e+01 dihedral pdb=" C09 6OU A 503 " pdb=" C10 6OU A 503 " pdb=" C11 6OU A 503 " pdb=" C12 6OU A 503 " ideal model delta sinusoidal sigma weight residual 179.71 -48.47 -131.82 1 3.00e+01 1.11e-03 1.78e+01 ... (remaining 1919 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.046: 368 0.046 - 0.092: 134 0.092 - 0.137: 29 0.137 - 0.183: 7 0.183 - 0.229: 3 Chirality restraints: 541 Sorted by residual: chirality pdb=" CA SER A 74 " pdb=" N SER A 74 " pdb=" C SER A 74 " pdb=" CB SER A 74 " both_signs ideal model delta sigma weight residual False 2.51 2.28 0.23 2.00e-01 2.50e+01 1.31e+00 chirality pdb=" C20 6OU A 503 " pdb=" C19 6OU A 503 " pdb=" C21 6OU A 503 " pdb=" O30 6OU A 503 " both_signs ideal model delta sigma weight residual False 2.35 2.56 -0.22 2.00e-01 2.50e+01 1.19e+00 chirality pdb=" CB VAL A 117 " pdb=" CA VAL A 117 " pdb=" CG1 VAL A 117 " pdb=" CG2 VAL A 117 " both_signs ideal model delta sigma weight residual False -2.63 -2.82 0.19 2.00e-01 2.50e+01 8.87e-01 ... (remaining 538 not shown) Planarity restraints: 537 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LYS A 44 " -0.036 5.00e-02 4.00e+02 5.40e-02 4.66e+00 pdb=" N PRO A 45 " 0.093 5.00e-02 4.00e+02 pdb=" CA PRO A 45 " -0.027 5.00e-02 4.00e+02 pdb=" CD PRO A 45 " -0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU A 152 " -0.035 5.00e-02 4.00e+02 5.27e-02 4.45e+00 pdb=" N PRO A 153 " 0.091 5.00e-02 4.00e+02 pdb=" CA PRO A 153 " -0.026 5.00e-02 4.00e+02 pdb=" CD PRO A 153 " -0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ALA A 205 " -0.035 5.00e-02 4.00e+02 5.22e-02 4.36e+00 pdb=" N PRO A 206 " 0.090 5.00e-02 4.00e+02 pdb=" CA PRO A 206 " -0.026 5.00e-02 4.00e+02 pdb=" CD PRO A 206 " -0.030 5.00e-02 4.00e+02 ... (remaining 534 not shown) Histogram of nonbonded interaction distances: 2.29 - 2.82: 910 2.82 - 3.34: 3006 3.34 - 3.86: 5315 3.86 - 4.38: 6264 4.38 - 4.90: 10738 Nonbonded interactions: 26233 Sorted by model distance: nonbonded pdb=" O ALA A 360 " pdb=" OH TYR A 383 " model vdw 2.294 3.040 nonbonded pdb=" OH TYR A 247 " pdb=" OD2 ASP A 312 " model vdw 2.321 3.040 nonbonded pdb=" O GLU A 296 " pdb=" OG SER A 300 " model vdw 2.325 3.040 nonbonded pdb=" O THR A 340 " pdb=" OG1 THR A 344 " model vdw 2.336 3.040 nonbonded pdb=" O ALA A 348 " pdb=" OG1 THR A 352 " model vdw 2.345 3.040 ... (remaining 26228 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.820 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: 0.150 Check model and map are aligned: 0.030 Set scattering table: 0.040 Process input model: 14.030 Find NCS groups from input model: 0.040 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: 0.010 Load rotamer database and sin/cos tables:2.910 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 18.050 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8237 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 0.088 3236 Z= 0.508 Angle : 1.079 15.348 4394 Z= 0.513 Chirality : 0.049 0.229 541 Planarity : 0.008 0.054 537 Dihedral : 17.111 142.124 1172 Min Nonbonded Distance : 2.294 Molprobity Statistics. All-atom Clashscore : 2.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.15 % Favored : 96.85 % Rotamer: Outliers : 0.00 % Allowed : 4.92 % Favored : 95.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.86 (0.32), residues: 413 helix: -2.35 (0.20), residues: 338 sheet: None (None), residues: 0 loop : -2.27 (0.68), residues: 75 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS A 40 PHE 0.015 0.002 PHE A 157 TYR 0.029 0.003 TYR A 299 ARG 0.003 0.000 ARG A 287 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 48 residues out of total 325 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 48 time to evaluate : 0.319 Fit side-chains REVERT: A 327 ASN cc_start: 0.8784 (m110) cc_final: 0.8305 (m-40) REVERT: A 362 MET cc_start: 0.9011 (tpp) cc_final: 0.8494 (tpt) outliers start: 0 outliers final: 0 residues processed: 48 average time/residue: 0.1035 time to fit residues: 6.7725 Evaluate side-chains 41 residues out of total 325 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 41 time to evaluate : 0.331 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 34 optimal weight: 0.9990 chunk 31 optimal weight: 0.6980 chunk 17 optimal weight: 0.9980 chunk 10 optimal weight: 1.9990 chunk 20 optimal weight: 0.0970 chunk 16 optimal weight: 0.8980 chunk 32 optimal weight: 0.5980 chunk 12 optimal weight: 0.3980 chunk 19 optimal weight: 0.5980 chunk 23 optimal weight: 0.9990 chunk 37 optimal weight: 2.9990 overall best weight: 0.4778 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 121 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3297 r_free = 0.3297 target = 0.112767 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3012 r_free = 0.3012 target = 0.092543 restraints weight = 4322.693| |-----------------------------------------------------------------------------| r_work (start): 0.2922 rms_B_bonded: 1.59 r_work: 0.2817 rms_B_bonded: 2.28 restraints_weight: 0.5000 r_work: 0.2701 rms_B_bonded: 3.68 restraints_weight: 0.2500 r_work (final): 0.2701 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8388 moved from start: 0.1061 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 3236 Z= 0.216 Angle : 0.580 5.851 4394 Z= 0.292 Chirality : 0.039 0.149 541 Planarity : 0.005 0.033 537 Dihedral : 15.756 125.811 508 Min Nonbonded Distance : 2.500 Molprobity Statistics. All-atom Clashscore : 4.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.42 % Favored : 97.58 % Rotamer: Outliers : 0.31 % Allowed : 10.46 % Favored : 89.23 % 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 (0.39), residues: 413 helix: -0.45 (0.26), residues: 344 sheet: None (None), residues: 0 loop : -2.19 (0.68), residues: 69 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HIS A 40 PHE 0.009 0.001 PHE A 157 TYR 0.024 0.001 TYR A 299 ARG 0.003 0.001 ARG A 287 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 46 residues out of total 325 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 45 time to evaluate : 0.344 Fit side-chains REVERT: A 327 ASN cc_start: 0.8913 (m110) cc_final: 0.8308 (m-40) REVERT: A 362 MET cc_start: 0.9314 (tpp) cc_final: 0.8772 (tpt) outliers start: 1 outliers final: 1 residues processed: 45 average time/residue: 0.0954 time to fit residues: 6.1319 Evaluate side-chains 43 residues out of total 325 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 42 time to evaluate : 0.316 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 90 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 35 optimal weight: 1.9990 chunk 2 optimal weight: 0.8980 chunk 37 optimal weight: 0.7980 chunk 27 optimal weight: 0.1980 chunk 31 optimal weight: 0.6980 chunk 30 optimal weight: 0.6980 chunk 36 optimal weight: 0.8980 chunk 14 optimal weight: 1.9990 chunk 15 optimal weight: 0.6980 chunk 26 optimal weight: 0.5980 chunk 21 optimal weight: 0.5980 overall best weight: 0.5580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3278 r_free = 0.3278 target = 0.112628 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.2973 r_free = 0.2973 target = 0.091133 restraints weight = 4233.551| |-----------------------------------------------------------------------------| r_work (start): 0.2833 rms_B_bonded: 1.67 r_work: 0.2716 rms_B_bonded: 2.38 restraints_weight: 0.5000 r_work: 0.2595 rms_B_bonded: 3.81 restraints_weight: 0.2500 r_work (final): 0.2595 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8064 moved from start: 0.1377 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.023 3236 Z= 0.238 Angle : 0.567 5.692 4394 Z= 0.283 Chirality : 0.039 0.143 541 Planarity : 0.004 0.029 537 Dihedral : 15.020 117.142 508 Min Nonbonded Distance : 2.477 Molprobity Statistics. All-atom Clashscore : 5.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.91 % Favored : 97.09 % Rotamer: Outliers : 1.54 % Allowed : 10.15 % Favored : 88.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.12 (0.41), residues: 413 helix: 0.49 (0.28), residues: 339 sheet: None (None), residues: 0 loop : -2.46 (0.62), residues: 74 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS A 40 PHE 0.010 0.001 PHE A 157 TYR 0.020 0.001 TYR A 299 ARG 0.003 0.000 ARG A 287 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 51 residues out of total 325 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 46 time to evaluate : 0.362 Fit side-chains REVERT: A 61 ILE cc_start: 0.8833 (tt) cc_final: 0.8613 (tt) REVERT: A 327 ASN cc_start: 0.8647 (m110) cc_final: 0.8012 (m-40) REVERT: A 362 MET cc_start: 0.9075 (tpp) cc_final: 0.8489 (tpt) outliers start: 5 outliers final: 3 residues processed: 47 average time/residue: 0.0992 time to fit residues: 6.4559 Evaluate side-chains 46 residues out of total 325 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 43 time to evaluate : 0.347 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 ILE Chi-restraints excluded: chain A residue 90 LEU Chi-restraints excluded: chain A residue 312 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 37 optimal weight: 0.5980 chunk 1 optimal weight: 0.0060 chunk 10 optimal weight: 1.9990 chunk 14 optimal weight: 1.9990 chunk 23 optimal weight: 0.9980 chunk 25 optimal weight: 0.6980 chunk 39 optimal weight: 0.5980 chunk 11 optimal weight: 4.9990 chunk 16 optimal weight: 1.9990 chunk 15 optimal weight: 0.5980 chunk 34 optimal weight: 1.9990 overall best weight: 0.4996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3284 r_free = 0.3284 target = 0.113056 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.2978 r_free = 0.2978 target = 0.091453 restraints weight = 4265.573| |-----------------------------------------------------------------------------| r_work (start): 0.2961 rms_B_bonded: 1.66 r_work: 0.2850 rms_B_bonded: 2.38 restraints_weight: 0.5000 r_work: 0.2728 rms_B_bonded: 3.87 restraints_weight: 0.2500 r_work (final): 0.2728 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8124 moved from start: 0.1494 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 3236 Z= 0.218 Angle : 0.556 5.373 4394 Z= 0.277 Chirality : 0.039 0.138 541 Planarity : 0.004 0.029 537 Dihedral : 14.491 107.371 508 Min Nonbonded Distance : 2.478 Molprobity Statistics. All-atom Clashscore : 5.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.66 % Favored : 97.34 % Rotamer: Outliers : 1.54 % Allowed : 11.08 % Favored : 87.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.56 (0.42), residues: 413 helix: 0.95 (0.29), residues: 339 sheet: None (None), residues: 0 loop : -2.16 (0.65), residues: 74 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HIS A 40 PHE 0.009 0.001 PHE A 157 TYR 0.019 0.001 TYR A 299 ARG 0.003 0.000 ARG A 287 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 51 residues out of total 325 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 46 time to evaluate : 0.352 Fit side-chains REVERT: A 61 ILE cc_start: 0.8903 (tt) cc_final: 0.8682 (tt) REVERT: A 327 ASN cc_start: 0.8708 (m110) cc_final: 0.8098 (m-40) outliers start: 5 outliers final: 4 residues processed: 47 average time/residue: 0.0954 time to fit residues: 6.3090 Evaluate side-chains 48 residues out of total 325 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 44 time to evaluate : 0.354 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 ILE Chi-restraints excluded: chain A residue 90 LEU Chi-restraints excluded: chain A residue 312 ASP Chi-restraints excluded: chain A residue 333 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 24 optimal weight: 1.9990 chunk 21 optimal weight: 0.5980 chunk 26 optimal weight: 0.5980 chunk 19 optimal weight: 0.1980 chunk 35 optimal weight: 1.9990 chunk 37 optimal weight: 0.9980 chunk 31 optimal weight: 0.9990 chunk 1 optimal weight: 1.9990 chunk 5 optimal weight: 0.5980 chunk 7 optimal weight: 0.5980 chunk 36 optimal weight: 0.2980 overall best weight: 0.4580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3294 r_free = 0.3294 target = 0.112868 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3000 r_free = 0.3000 target = 0.092236 restraints weight = 4352.743| |-----------------------------------------------------------------------------| r_work (start): 0.2999 rms_B_bonded: 1.61 r_work: 0.2894 rms_B_bonded: 2.32 restraints_weight: 0.5000 r_work: 0.2778 rms_B_bonded: 3.77 restraints_weight: 0.2500 r_work (final): 0.2778 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8396 moved from start: 0.1646 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 3236 Z= 0.207 Angle : 0.544 5.709 4394 Z= 0.270 Chirality : 0.039 0.134 541 Planarity : 0.004 0.029 537 Dihedral : 14.013 100.404 508 Min Nonbonded Distance : 2.481 Molprobity Statistics. All-atom Clashscore : 5.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.91 % Favored : 97.09 % Rotamer: Outliers : 1.85 % Allowed : 13.54 % Favored : 84.62 % 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: 1.05 (0.42), residues: 413 helix: 1.28 (0.29), residues: 339 sheet: None (None), residues: 0 loop : -1.93 (0.68), residues: 74 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HIS A 40 PHE 0.009 0.001 PHE A 157 TYR 0.018 0.001 TYR A 299 ARG 0.003 0.000 ARG A 287 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 51 residues out of total 325 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 45 time to evaluate : 0.319 Fit side-chains REVERT: A 61 ILE cc_start: 0.9034 (tt) cc_final: 0.8832 (tt) REVERT: A 219 GLU cc_start: 0.8008 (tt0) cc_final: 0.7742 (mt-10) REVERT: A 327 ASN cc_start: 0.8902 (m110) cc_final: 0.8358 (m-40) outliers start: 6 outliers final: 4 residues processed: 46 average time/residue: 0.0992 time to fit residues: 6.4029 Evaluate side-chains 49 residues out of total 325 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 45 time to evaluate : 0.326 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 ILE Chi-restraints excluded: chain A residue 90 LEU Chi-restraints excluded: chain A residue 312 ASP Chi-restraints excluded: chain A residue 333 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 1 optimal weight: 0.9990 chunk 4 optimal weight: 0.9980 chunk 18 optimal weight: 0.5980 chunk 30 optimal weight: 1.9990 chunk 10 optimal weight: 0.7980 chunk 15 optimal weight: 0.5980 chunk 6 optimal weight: 0.7980 chunk 32 optimal weight: 0.5980 chunk 11 optimal weight: 0.9990 chunk 23 optimal weight: 0.5980 chunk 3 optimal weight: 1.9990 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3305 r_free = 0.3305 target = 0.113673 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3007 r_free = 0.3007 target = 0.092897 restraints weight = 4478.279| |-----------------------------------------------------------------------------| r_work (start): 0.2977 rms_B_bonded: 1.64 r_work: 0.2871 rms_B_bonded: 2.35 restraints_weight: 0.5000 r_work: 0.2753 rms_B_bonded: 3.82 restraints_weight: 0.2500 r_work (final): 0.2753 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8431 moved from start: 0.1679 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.026 3236 Z= 0.260 Angle : 0.569 6.223 4394 Z= 0.280 Chirality : 0.040 0.134 541 Planarity : 0.004 0.031 537 Dihedral : 13.565 99.718 508 Min Nonbonded Distance : 2.480 Molprobity Statistics. All-atom Clashscore : 5.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.91 % Favored : 97.09 % Rotamer: Outliers : 2.15 % Allowed : 14.15 % Favored : 83.69 % 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: 1.16 (0.42), residues: 413 helix: 1.35 (0.29), residues: 339 sheet: None (None), residues: 0 loop : -1.86 (0.70), residues: 74 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HIS A 32 PHE 0.011 0.001 PHE A 157 TYR 0.019 0.001 TYR A 299 ARG 0.003 0.000 ARG A 287 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 51 residues out of total 325 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 44 time to evaluate : 0.324 Fit side-chains REVERT: A 219 GLU cc_start: 0.7919 (tt0) cc_final: 0.7605 (mt-10) REVERT: A 327 ASN cc_start: 0.8896 (m110) cc_final: 0.8348 (m-40) outliers start: 7 outliers final: 5 residues processed: 47 average time/residue: 0.0925 time to fit residues: 6.1377 Evaluate side-chains 48 residues out of total 325 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 43 time to evaluate : 0.347 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 ILE Chi-restraints excluded: chain A residue 90 LEU Chi-restraints excluded: chain A residue 151 VAL Chi-restraints excluded: chain A residue 312 ASP Chi-restraints excluded: chain A residue 333 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 1 optimal weight: 1.9990 chunk 8 optimal weight: 0.5980 chunk 5 optimal weight: 0.5980 chunk 39 optimal weight: 0.5980 chunk 23 optimal weight: 0.6980 chunk 40 optimal weight: 0.5980 chunk 27 optimal weight: 0.6980 chunk 30 optimal weight: 1.9990 chunk 31 optimal weight: 0.7980 chunk 12 optimal weight: 0.0470 chunk 37 optimal weight: 0.6980 overall best weight: 0.4878 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3297 r_free = 0.3297 target = 0.112945 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3002 r_free = 0.3002 target = 0.092250 restraints weight = 4366.099| |-----------------------------------------------------------------------------| r_work (start): 0.2878 rms_B_bonded: 1.61 r_work: 0.2766 rms_B_bonded: 2.32 restraints_weight: 0.5000 r_work: 0.2649 rms_B_bonded: 3.71 restraints_weight: 0.2500 r_work (final): 0.2649 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8126 moved from start: 0.1752 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 3236 Z= 0.213 Angle : 0.548 6.783 4394 Z= 0.270 Chirality : 0.039 0.136 541 Planarity : 0.004 0.029 537 Dihedral : 12.992 95.125 508 Min Nonbonded Distance : 2.489 Molprobity Statistics. All-atom Clashscore : 6.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.91 % Favored : 97.09 % Rotamer: Outliers : 2.77 % Allowed : 13.23 % Favored : 84.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.43 (0.43), residues: 413 helix: 1.54 (0.29), residues: 339 sheet: None (None), residues: 0 loop : -1.79 (0.71), residues: 74 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HIS A 32 PHE 0.009 0.001 PHE A 157 TYR 0.018 0.001 TYR A 299 ARG 0.002 0.000 ARG A 287 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 52 residues out of total 325 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 43 time to evaluate : 0.350 Fit side-chains REVERT: A 219 GLU cc_start: 0.7820 (tt0) cc_final: 0.7441 (mt-10) REVERT: A 327 ASN cc_start: 0.8687 (m110) cc_final: 0.8150 (m-40) outliers start: 9 outliers final: 7 residues processed: 48 average time/residue: 0.0976 time to fit residues: 6.5165 Evaluate side-chains 50 residues out of total 325 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 43 time to evaluate : 0.340 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 ILE Chi-restraints excluded: chain A residue 74 SER Chi-restraints excluded: chain A residue 90 LEU Chi-restraints excluded: chain A residue 151 VAL Chi-restraints excluded: chain A residue 166 THR Chi-restraints excluded: chain A residue 312 ASP Chi-restraints excluded: chain A residue 333 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 1 optimal weight: 0.6980 chunk 11 optimal weight: 0.4980 chunk 20 optimal weight: 0.9990 chunk 10 optimal weight: 0.0770 chunk 9 optimal weight: 0.9990 chunk 39 optimal weight: 0.7980 chunk 26 optimal weight: 0.5980 chunk 27 optimal weight: 0.6980 chunk 35 optimal weight: 0.0270 chunk 0 optimal weight: 1.9990 chunk 25 optimal weight: 0.0980 overall best weight: 0.2596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3332 r_free = 0.3332 target = 0.115526 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3042 r_free = 0.3042 target = 0.094758 restraints weight = 4274.721| |-----------------------------------------------------------------------------| r_work (start): 0.2984 rms_B_bonded: 1.60 r_work: 0.2880 rms_B_bonded: 2.32 restraints_weight: 0.5000 r_work: 0.2764 rms_B_bonded: 3.76 restraints_weight: 0.2500 r_work (final): 0.2764 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8353 moved from start: 0.1907 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 3236 Z= 0.152 Angle : 0.523 7.569 4394 Z= 0.254 Chirality : 0.038 0.132 541 Planarity : 0.004 0.027 537 Dihedral : 12.179 82.391 508 Min Nonbonded Distance : 2.506 Molprobity Statistics. All-atom Clashscore : 6.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.42 % Favored : 97.58 % Rotamer: Outliers : 1.85 % Allowed : 14.46 % Favored : 83.69 % 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 (0.43), residues: 413 helix: 1.74 (0.29), residues: 339 sheet: None (None), residues: 0 loop : -1.78 (0.71), residues: 74 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HIS A 40 PHE 0.009 0.001 PHE A 157 TYR 0.017 0.001 TYR A 299 ARG 0.002 0.000 ARG A 287 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 49 residues out of total 325 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 43 time to evaluate : 0.339 Fit side-chains REVERT: A 61 ILE cc_start: 0.9013 (tt) cc_final: 0.8800 (tt) REVERT: A 219 GLU cc_start: 0.7851 (tt0) cc_final: 0.7579 (mt-10) REVERT: A 327 ASN cc_start: 0.8800 (m110) cc_final: 0.8345 (m-40) outliers start: 6 outliers final: 3 residues processed: 47 average time/residue: 0.0966 time to fit residues: 6.3788 Evaluate side-chains 45 residues out of total 325 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 42 time to evaluate : 0.322 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 90 LEU Chi-restraints excluded: chain A residue 166 THR Chi-restraints excluded: chain A residue 333 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 17 optimal weight: 0.3980 chunk 10 optimal weight: 1.9990 chunk 20 optimal weight: 0.9980 chunk 4 optimal weight: 0.9990 chunk 32 optimal weight: 0.6980 chunk 0 optimal weight: 2.9990 chunk 26 optimal weight: 0.9980 chunk 8 optimal weight: 0.6980 chunk 21 optimal weight: 0.8980 chunk 1 optimal weight: 0.8980 chunk 5 optimal weight: 0.6980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3308 r_free = 0.3308 target = 0.113966 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3010 r_free = 0.3010 target = 0.093176 restraints weight = 4370.980| |-----------------------------------------------------------------------------| r_work (start): 0.2906 rms_B_bonded: 1.62 r_work: 0.2797 rms_B_bonded: 2.32 restraints_weight: 0.5000 r_work: 0.2681 rms_B_bonded: 3.74 restraints_weight: 0.2500 r_work (final): 0.2681 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8407 moved from start: 0.1819 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.027 3236 Z= 0.270 Angle : 0.592 8.401 4394 Z= 0.288 Chirality : 0.040 0.132 541 Planarity : 0.004 0.028 537 Dihedral : 12.323 88.298 508 Min Nonbonded Distance : 2.489 Molprobity Statistics. All-atom Clashscore : 6.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.91 % Favored : 97.09 % Rotamer: Outliers : 1.54 % Allowed : 14.77 % Favored : 83.69 % 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: 1.56 (0.43), residues: 413 helix: 1.63 (0.29), residues: 339 sheet: None (None), residues: 0 loop : -1.77 (0.71), residues: 74 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HIS A 32 PHE 0.011 0.001 PHE A 157 TYR 0.018 0.001 TYR A 299 ARG 0.002 0.000 ARG A 287 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 48 residues out of total 325 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 43 time to evaluate : 0.315 Fit side-chains REVERT: A 219 GLU cc_start: 0.7896 (tt0) cc_final: 0.7690 (mt-10) REVERT: A 327 ASN cc_start: 0.8872 (m110) cc_final: 0.8352 (m-40) outliers start: 5 outliers final: 5 residues processed: 45 average time/residue: 0.0947 time to fit residues: 5.9967 Evaluate side-chains 48 residues out of total 325 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 43 time to evaluate : 0.314 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 74 SER Chi-restraints excluded: chain A residue 90 LEU Chi-restraints excluded: chain A residue 166 THR Chi-restraints excluded: chain A residue 312 ASP Chi-restraints excluded: chain A residue 333 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 19 optimal weight: 0.2980 chunk 7 optimal weight: 0.6980 chunk 13 optimal weight: 0.4980 chunk 5 optimal weight: 0.6980 chunk 11 optimal weight: 0.9990 chunk 25 optimal weight: 0.4980 chunk 38 optimal weight: 0.8980 chunk 33 optimal weight: 2.9990 chunk 3 optimal weight: 2.9990 chunk 6 optimal weight: 0.2980 chunk 23 optimal weight: 0.6980 overall best weight: 0.4580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3297 r_free = 0.3297 target = 0.113000 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2999 r_free = 0.2999 target = 0.092122 restraints weight = 4251.792| |-----------------------------------------------------------------------------| r_work (start): 0.2999 rms_B_bonded: 1.60 r_work: 0.2896 rms_B_bonded: 2.29 restraints_weight: 0.5000 r_work: 0.2780 rms_B_bonded: 3.73 restraints_weight: 0.2500 r_work (final): 0.2780 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8394 moved from start: 0.1876 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 3236 Z= 0.204 Angle : 0.568 9.326 4394 Z= 0.274 Chirality : 0.039 0.130 541 Planarity : 0.004 0.027 537 Dihedral : 11.988 85.351 508 Min Nonbonded Distance : 2.502 Molprobity Statistics. All-atom Clashscore : 5.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.66 % Favored : 97.34 % Rotamer: Outliers : 1.54 % Allowed : 14.77 % Favored : 83.69 % 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: 1.66 (0.43), residues: 413 helix: 1.71 (0.29), residues: 339 sheet: None (None), residues: 0 loop : -1.77 (0.71), residues: 74 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HIS A 40 PHE 0.009 0.001 PHE A 157 TYR 0.017 0.001 TYR A 299 ARG 0.002 0.000 ARG A 287 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 826 Ramachandran restraints generated. 413 Oldfield, 0 Emsley, 413 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 48 residues out of total 325 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 43 time to evaluate : 0.357 Fit side-chains REVERT: A 327 ASN cc_start: 0.8864 (m110) cc_final: 0.8386 (m-40) outliers start: 5 outliers final: 5 residues processed: 45 average time/residue: 0.0971 time to fit residues: 6.0712 Evaluate side-chains 48 residues out of total 325 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 43 time to evaluate : 0.350 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 74 SER Chi-restraints excluded: chain A residue 90 LEU Chi-restraints excluded: chain A residue 166 THR Chi-restraints excluded: chain A residue 312 ASP Chi-restraints excluded: chain A residue 333 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 19 optimal weight: 0.6980 chunk 3 optimal weight: 2.9990 chunk 1 optimal weight: 0.6980 chunk 8 optimal weight: 0.4980 chunk 32 optimal weight: 0.3980 chunk 7 optimal weight: 0.6980 chunk 5 optimal weight: 0.4980 chunk 12 optimal weight: 0.5980 chunk 22 optimal weight: 0.5980 chunk 20 optimal weight: 0.7980 chunk 6 optimal weight: 0.2980 overall best weight: 0.4580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3302 r_free = 0.3302 target = 0.113267 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3001 r_free = 0.3001 target = 0.092125 restraints weight = 4281.309| |-----------------------------------------------------------------------------| r_work (start): 0.2869 rms_B_bonded: 1.62 r_work: 0.2758 rms_B_bonded: 2.31 restraints_weight: 0.5000 r_work: 0.2640 rms_B_bonded: 3.70 restraints_weight: 0.2500 r_work (final): 0.2640 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8106 moved from start: 0.1911 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 3236 Z= 0.205 Angle : 0.567 9.796 4394 Z= 0.274 Chirality : 0.039 0.131 541 Planarity : 0.004 0.027 537 Dihedral : 11.702 82.672 508 Min Nonbonded Distance : 2.503 Molprobity Statistics. All-atom Clashscore : 6.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.91 % Favored : 97.09 % Rotamer: Outliers : 2.15 % Allowed : 14.15 % Favored : 83.69 % 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: 1.69 (0.43), residues: 413 helix: 1.73 (0.29), residues: 339 sheet: None (None), residues: 0 loop : -1.78 (0.71), residues: 74 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HIS A 32 PHE 0.010 0.001 PHE A 157 TYR 0.017 0.001 TYR A 299 ARG 0.003 0.000 ARG A 287 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1848.53 seconds wall clock time: 33 minutes 26.50 seconds (2006.50 seconds total)