Starting phenix.real_space_refine on Thu Nov 14 01:13:47 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ex7_28653/11_2024/8ex7_28653.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ex7_28653/11_2024/8ex7_28653.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.53 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ex7_28653/11_2024/8ex7_28653.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ex7_28653/11_2024/8ex7_28653.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ex7_28653/11_2024/8ex7_28653.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ex7_28653/11_2024/8ex7_28653.cif" } resolution = 3.53 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.017 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 17 5.16 5 C 2090 2.51 5 N 524 2.21 5 O 546 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 14 residue(s): 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5513/modules/chem_data/mon_lib" Total number of atoms: 3177 Number of models: 1 Model: "" Number of chains: 1 Chain: "A" Number of atoms: 3177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 414, 3177 Classifications: {'peptide': 414} Link IDs: {'PTRANS': 12, 'TRANS': 401} Chain breaks: 2 Time building chain proxies: 3.32, per 1000 atoms: 1.05 Number of scatterers: 3177 At special positions: 0 Unit cell: (68.145, 65.549, 76.582, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 17 16.00 O 546 8.00 N 524 7.00 C 2090 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: 0.87 Conformation dependent library (CDL) restraints added in 422.1 milliseconds 816 Ramachandran restraints generated. 408 Oldfield, 0 Emsley, 408 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 756 Finding SS restraints... Secondary structure from input PDB file: 19 helices and 0 sheets defined 92.8% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.35 Creating SS restraints... Processing helix chain 'A' and resid 99 through 118 Processing helix chain 'A' and resid 120 through 125 removed outlier: 3.717A pdb=" N VAL A 125 " --> pdb=" O THR A 121 " (cutoff:3.500A) Processing helix chain 'A' and resid 125 through 134 removed outlier: 3.577A pdb=" N GLY A 134 " --> pdb=" O GLN A 130 " (cutoff:3.500A) Processing helix chain 'A' and resid 136 through 165 removed outlier: 4.129A pdb=" N GLN A 144 " --> pdb=" O ALA A 140 " (cutoff:3.500A) Proline residue: A 156 - end of helix Processing helix chain 'A' and resid 166 through 187 removed outlier: 3.619A pdb=" N LEU A 171 " --> pdb=" O ARG A 167 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N PHE A 187 " --> pdb=" O PHE A 183 " (cutoff:3.500A) Processing helix chain 'A' and resid 193 through 212 removed outlier: 3.552A pdb=" N ALA A 208 " --> pdb=" O GLY A 204 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N SER A 209 " --> pdb=" O ILE A 205 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N TYR A 210 " --> pdb=" O GLY A 206 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N SER A 211 " --> pdb=" O GLU A 207 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N THR A 212 " --> pdb=" O ALA A 208 " (cutoff:3.500A) Processing helix chain 'A' and resid 213 through 222 removed outlier: 3.561A pdb=" N PHE A 222 " --> pdb=" O ILE A 218 " (cutoff:3.500A) Processing helix chain 'A' and resid 224 through 256 removed outlier: 4.185A pdb=" N ILE A 238 " --> pdb=" O PHE A 234 " (cutoff:3.500A) Proline residue: A 239 - end of helix removed outlier: 4.280A pdb=" N TYR A 246 " --> pdb=" O SER A 242 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LYS A 253 " --> pdb=" O GLY A 249 " (cutoff:3.500A) Processing helix chain 'A' and resid 259 through 281 removed outlier: 4.703A pdb=" N SER A 266 " --> pdb=" O ALA A 262 " (cutoff:3.500A) Proline residue: A 267 - end of helix Processing helix chain 'A' and resid 302 through 311 removed outlier: 3.583A pdb=" N ILE A 310 " --> pdb=" O MET A 306 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N ARG A 311 " --> pdb=" O LYS A 307 " (cutoff:3.500A) Processing helix chain 'A' and resid 312 through 348 Proline residue: A 337 - end of helix Processing helix chain 'A' and resid 361 through 389 Processing helix chain 'A' and resid 394 through 420 removed outlier: 3.800A pdb=" N VAL A 399 " --> pdb=" O ALA A 395 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N CYS A 400 " --> pdb=" O ASP A 396 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N ALA A 401 " --> pdb=" O PRO A 397 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLY A 406 " --> pdb=" O VAL A 402 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N PHE A 415 " --> pdb=" O ILE A 411 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N VAL A 416 " --> pdb=" O CYS A 412 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LYS A 419 " --> pdb=" O PHE A 415 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N SER A 420 " --> pdb=" O VAL A 416 " (cutoff:3.500A) Processing helix chain 'A' and resid 426 through 437 removed outlier: 4.028A pdb=" N PHE A 430 " --> pdb=" O TYR A 426 " (cutoff:3.500A) Processing helix chain 'A' and resid 439 through 451 removed outlier: 3.575A pdb=" N ALA A 444 " --> pdb=" O TRP A 440 " (cutoff:3.500A) Processing helix chain 'A' and resid 455 through 471 Processing helix chain 'A' and resid 474 through 490 removed outlier: 3.568A pdb=" N LEU A 478 " --> pdb=" O GLY A 474 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N THR A 490 " --> pdb=" O ILE A 486 " (cutoff:3.500A) Processing helix chain 'A' and resid 493 through 506 Processing helix chain 'A' and resid 506 through 539 removed outlier: 4.084A pdb=" N PHE A 510 " --> pdb=" O MET A 506 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N PHE A 525 " --> pdb=" O ALA A 521 " (cutoff:3.500A) removed outlier: 4.842A pdb=" N VAL A 527 " --> pdb=" O ALA A 523 " (cutoff:3.500A) removed outlier: 5.463A pdb=" N SER A 528 " --> pdb=" O LEU A 524 " (cutoff:3.500A) 263 hydrogen bonds defined for protein. 789 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: 0.94 Time building geometry restraints manager: 1.01 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 967 1.34 - 1.46: 641 1.46 - 1.57: 1617 1.57 - 1.69: 0 1.69 - 1.81: 26 Bond restraints: 3251 Sorted by residual: bond pdb=" C TRP A 178 " pdb=" N SER A 179 " ideal model delta sigma weight residual 1.335 1.382 -0.047 1.36e-02 5.41e+03 1.19e+01 bond pdb=" N TRP A 178 " pdb=" CA TRP A 178 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.33e-02 5.65e+03 6.17e+00 bond pdb=" N PHE A 177 " pdb=" CA PHE A 177 " ideal model delta sigma weight residual 1.457 1.488 -0.031 1.29e-02 6.01e+03 5.62e+00 bond pdb=" N PHE A 176 " pdb=" CA PHE A 176 " ideal model delta sigma weight residual 1.459 1.485 -0.026 1.21e-02 6.83e+03 4.71e+00 bond pdb=" N SER A 179 " pdb=" CA SER A 179 " ideal model delta sigma weight residual 1.459 1.485 -0.026 1.23e-02 6.61e+03 4.49e+00 ... (remaining 3246 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.40: 4205 1.40 - 2.80: 172 2.80 - 4.20: 27 4.20 - 5.60: 9 5.60 - 7.00: 3 Bond angle restraints: 4416 Sorted by residual: angle pdb=" N VAL A 125 " pdb=" CA VAL A 125 " pdb=" C VAL A 125 " ideal model delta sigma weight residual 111.88 108.10 3.78 1.06e+00 8.90e-01 1.27e+01 angle pdb=" C TRP A 178 " pdb=" N SER A 179 " pdb=" CA SER A 179 " ideal model delta sigma weight residual 120.29 115.80 4.49 1.42e+00 4.96e-01 9.98e+00 angle pdb=" C MET A 334 " pdb=" N TRP A 335 " pdb=" CA TRP A 335 " ideal model delta sigma weight residual 122.42 117.09 5.33 1.77e+00 3.19e-01 9.06e+00 angle pdb=" N VAL A 122 " pdb=" CA VAL A 122 " pdb=" C VAL A 122 " ideal model delta sigma weight residual 112.98 109.31 3.67 1.25e+00 6.40e-01 8.60e+00 angle pdb=" CA PRO A 239 " pdb=" N PRO A 239 " pdb=" CD PRO A 239 " ideal model delta sigma weight residual 112.00 108.05 3.95 1.40e+00 5.10e-01 7.96e+00 ... (remaining 4411 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.95: 1661 15.95 - 31.90: 170 31.90 - 47.84: 37 47.84 - 63.79: 2 63.79 - 79.74: 2 Dihedral angle restraints: 1872 sinusoidal: 692 harmonic: 1180 Sorted by residual: dihedral pdb=" CA PHE A 187 " pdb=" C PHE A 187 " pdb=" N ILE A 188 " pdb=" CA ILE A 188 " ideal model delta harmonic sigma weight residual 180.00 -154.59 -25.41 0 5.00e+00 4.00e-02 2.58e+01 dihedral pdb=" CA TYR A 235 " pdb=" C TYR A 235 " pdb=" N PHE A 236 " pdb=" CA PHE A 236 " ideal model delta harmonic sigma weight residual 180.00 159.84 20.16 0 5.00e+00 4.00e-02 1.63e+01 dihedral pdb=" CA PHE A 165 " pdb=" C PHE A 165 " pdb=" N ASN A 166 " pdb=" CA ASN A 166 " ideal model delta harmonic sigma weight residual 180.00 160.14 19.86 0 5.00e+00 4.00e-02 1.58e+01 ... (remaining 1869 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.059: 442 0.059 - 0.118: 74 0.118 - 0.177: 4 0.177 - 0.236: 0 0.236 - 0.295: 1 Chirality restraints: 521 Sorted by residual: chirality pdb=" CA TRP A 178 " pdb=" N TRP A 178 " pdb=" C TRP A 178 " pdb=" CB TRP A 178 " both_signs ideal model delta sigma weight residual False 2.51 2.22 0.29 2.00e-01 2.50e+01 2.17e+00 chirality pdb=" CA MET A 334 " pdb=" N MET A 334 " pdb=" C MET A 334 " pdb=" CB MET A 334 " both_signs ideal model delta sigma weight residual False 2.51 2.37 0.14 2.00e-01 2.50e+01 5.23e-01 chirality pdb=" CB VAL A 135 " pdb=" CA VAL A 135 " pdb=" CG1 VAL A 135 " pdb=" CG2 VAL A 135 " both_signs ideal model delta sigma weight residual False -2.63 -2.50 -0.13 2.00e-01 2.50e+01 4.29e-01 ... (remaining 518 not shown) Planarity restraints: 539 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ILE A 238 " 0.061 5.00e-02 4.00e+02 9.11e-02 1.33e+01 pdb=" N PRO A 239 " -0.157 5.00e-02 4.00e+02 pdb=" CA PRO A 239 " 0.046 5.00e-02 4.00e+02 pdb=" CD PRO A 239 " 0.050 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA PHE A 176 " 0.009 2.00e-02 2.50e+03 1.88e-02 3.55e+00 pdb=" C PHE A 176 " -0.033 2.00e-02 2.50e+03 pdb=" O PHE A 176 " 0.012 2.00e-02 2.50e+03 pdb=" N PHE A 177 " 0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ILE A 409 " -0.008 2.00e-02 2.50e+03 1.52e-02 2.31e+00 pdb=" C ILE A 409 " 0.026 2.00e-02 2.50e+03 pdb=" O ILE A 409 " -0.010 2.00e-02 2.50e+03 pdb=" N PHE A 410 " -0.009 2.00e-02 2.50e+03 ... (remaining 536 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 421 2.75 - 3.29: 3351 3.29 - 3.82: 5464 3.82 - 4.36: 6168 4.36 - 4.90: 10789 Nonbonded interactions: 26193 Sorted by model distance: nonbonded pdb=" O LEU A 117 " pdb=" OG1 THR A 121 " model vdw 2.211 3.040 nonbonded pdb=" O LEU A 229 " pdb=" OG SER A 232 " model vdw 2.233 3.040 nonbonded pdb=" O ALA A 208 " pdb=" OG1 THR A 212 " model vdw 2.250 3.040 nonbonded pdb=" O MET A 404 " pdb=" OG SER A 407 " model vdw 2.282 3.040 nonbonded pdb=" OD2 ASP A 163 " pdb=" OG1 THR A 458 " model vdw 2.284 3.040 ... (remaining 26188 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 group one per residue 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: 2.920 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: 0.000 Extract box with map and model: 0.150 Check model and map are aligned: 0.030 Set scattering table: 0.030 Process input model: 13.550 Find NCS groups from input model: 0.030 Set up NCS constraints: 0.010 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.710 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 19.430 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7267 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 : 0.004 0.047 3251 Z= 0.286 Angle : 0.687 6.996 4416 Z= 0.420 Chirality : 0.044 0.295 521 Planarity : 0.006 0.091 539 Dihedral : 13.308 79.739 1116 Min Nonbonded Distance : 2.211 Molprobity Statistics. All-atom Clashscore : 6.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.17 % Favored : 95.83 % Rotamer: Outliers : 0.00 % Allowed : 0.30 % Favored : 99.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.68 (0.42), residues: 408 helix: 0.67 (0.27), residues: 356 sheet: None (None), residues: 0 loop : -0.31 (1.05), residues: 52 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.003 TRP A 178 HIS 0.003 0.001 HIS A 468 PHE 0.014 0.002 PHE A 234 TYR 0.020 0.002 TYR A 116 ARG 0.002 0.000 ARG A 394 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 816 Ramachandran restraints generated. 408 Oldfield, 0 Emsley, 408 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 816 Ramachandran restraints generated. 408 Oldfield, 0 Emsley, 408 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 35 residues out of total 335 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 35 time to evaluate : 0.361 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 35 average time/residue: 0.1345 time to fit residues: 6.2091 Evaluate side-chains 31 residues out of total 335 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 31 time to evaluate : 0.319 ------------------------------------------------------------------------------- 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: 0.6980 chunk 31 optimal weight: 0.9990 chunk 17 optimal weight: 0.9980 chunk 10 optimal weight: 2.9990 chunk 20 optimal weight: 0.5980 chunk 16 optimal weight: 0.8980 chunk 32 optimal weight: 1.9990 chunk 12 optimal weight: 0.7980 chunk 19 optimal weight: 0.9980 chunk 23 optimal weight: 0.8980 chunk 37 optimal weight: 1.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7300 moved from start: 0.0920 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 3251 Z= 0.269 Angle : 0.615 7.725 4416 Z= 0.332 Chirality : 0.043 0.216 521 Planarity : 0.005 0.055 539 Dihedral : 4.729 25.589 444 Min Nonbonded Distance : 2.546 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 2.99 % Allowed : 5.97 % Favored : 91.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.02 (0.43), residues: 408 helix: 0.85 (0.27), residues: 360 sheet: None (None), residues: 0 loop : 0.06 (1.13), residues: 48 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP A 178 HIS 0.002 0.001 HIS A 341 PHE 0.013 0.002 PHE A 410 TYR 0.016 0.002 TYR A 116 ARG 0.002 0.000 ARG A 264 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 816 Ramachandran restraints generated. 408 Oldfield, 0 Emsley, 408 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 816 Ramachandran restraints generated. 408 Oldfield, 0 Emsley, 408 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 42 residues out of total 335 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 32 time to evaluate : 0.348 Fit side-chains outliers start: 10 outliers final: 6 residues processed: 36 average time/residue: 0.1309 time to fit residues: 6.2474 Evaluate side-chains 35 residues out of total 335 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 29 time to evaluate : 0.310 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 PHE Chi-restraints excluded: chain A residue 205 ILE Chi-restraints excluded: chain A residue 230 MET Chi-restraints excluded: chain A residue 273 THR Chi-restraints excluded: chain A residue 402 VAL Chi-restraints excluded: chain A residue 407 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 20 optimal weight: 0.6980 chunk 11 optimal weight: 0.2980 chunk 30 optimal weight: 0.4980 chunk 25 optimal weight: 0.7980 chunk 10 optimal weight: 1.9990 chunk 37 optimal weight: 0.9980 chunk 40 optimal weight: 0.8980 chunk 33 optimal weight: 0.5980 chunk 36 optimal weight: 7.9990 chunk 12 optimal weight: 0.9990 chunk 29 optimal weight: 2.9990 overall best weight: 0.5780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7259 moved from start: 0.1169 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 3251 Z= 0.223 Angle : 0.569 6.937 4416 Z= 0.306 Chirality : 0.041 0.197 521 Planarity : 0.004 0.042 539 Dihedral : 4.513 24.109 444 Min Nonbonded Distance : 2.590 Molprobity Statistics. All-atom Clashscore : 6.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 2.39 % Allowed : 10.75 % Favored : 86.87 % 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: 1.45 (0.43), residues: 408 helix: 1.14 (0.28), residues: 358 sheet: None (None), residues: 0 loop : 0.22 (1.08), residues: 50 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP A 178 HIS 0.002 0.001 HIS A 132 PHE 0.010 0.001 PHE A 410 TYR 0.014 0.001 TYR A 116 ARG 0.002 0.000 ARG A 264 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 816 Ramachandran restraints generated. 408 Oldfield, 0 Emsley, 408 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 816 Ramachandran restraints generated. 408 Oldfield, 0 Emsley, 408 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 34 residues out of total 335 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 26 time to evaluate : 0.346 Fit side-chains outliers start: 8 outliers final: 7 residues processed: 32 average time/residue: 0.1012 time to fit residues: 4.6884 Evaluate side-chains 34 residues out of total 335 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 27 time to evaluate : 0.347 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 PHE Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 205 ILE Chi-restraints excluded: chain A residue 273 THR Chi-restraints excluded: chain A residue 402 VAL Chi-restraints excluded: chain A residue 407 SER Chi-restraints excluded: chain A residue 524 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 36 optimal weight: 8.9990 chunk 28 optimal weight: 1.9990 chunk 19 optimal weight: 0.6980 chunk 4 optimal weight: 0.6980 chunk 17 optimal weight: 0.5980 chunk 25 optimal weight: 0.7980 chunk 37 optimal weight: 0.5980 chunk 39 optimal weight: 0.6980 chunk 35 optimal weight: 1.9990 chunk 10 optimal weight: 0.6980 chunk 33 optimal weight: 1.9990 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7271 moved from start: 0.1338 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 3251 Z= 0.241 Angle : 0.576 7.059 4416 Z= 0.309 Chirality : 0.041 0.197 521 Planarity : 0.004 0.032 539 Dihedral : 4.477 23.990 444 Min Nonbonded Distance : 2.601 Molprobity Statistics. All-atom Clashscore : 6.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 3.28 % Allowed : 12.24 % Favored : 84.48 % 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: 408 helix: 1.21 (0.27), residues: 358 sheet: None (None), residues: 0 loop : 0.28 (1.09), residues: 50 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP A 178 HIS 0.001 0.001 HIS A 341 PHE 0.012 0.001 PHE A 498 TYR 0.013 0.001 TYR A 116 ARG 0.002 0.000 ARG A 264 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 816 Ramachandran restraints generated. 408 Oldfield, 0 Emsley, 408 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 816 Ramachandran restraints generated. 408 Oldfield, 0 Emsley, 408 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 40 residues out of total 335 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 29 time to evaluate : 0.341 Fit side-chains outliers start: 11 outliers final: 9 residues processed: 36 average time/residue: 0.1228 time to fit residues: 5.9707 Evaluate side-chains 38 residues out of total 335 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 29 time to evaluate : 0.317 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 PHE Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 205 ILE Chi-restraints excluded: chain A residue 230 MET Chi-restraints excluded: chain A residue 273 THR Chi-restraints excluded: chain A residue 402 VAL Chi-restraints excluded: chain A residue 407 SER Chi-restraints excluded: chain A residue 429 ILE Chi-restraints excluded: chain A residue 524 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 22 optimal weight: 1.9990 chunk 0 optimal weight: 1.9990 chunk 29 optimal weight: 1.9990 chunk 16 optimal weight: 0.7980 chunk 33 optimal weight: 1.9990 chunk 27 optimal weight: 0.3980 chunk 20 optimal weight: 0.5980 chunk 35 optimal weight: 1.9990 chunk 10 optimal weight: 2.9990 chunk 13 optimal weight: 0.8980 chunk 7 optimal weight: 0.1980 overall best weight: 0.5780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7256 moved from start: 0.1454 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 3251 Z= 0.226 Angle : 0.560 6.648 4416 Z= 0.300 Chirality : 0.040 0.182 521 Planarity : 0.004 0.030 539 Dihedral : 4.380 22.870 444 Min Nonbonded Distance : 2.596 Molprobity Statistics. All-atom Clashscore : 5.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.94 % Favored : 97.06 % Rotamer: Outliers : 2.99 % Allowed : 14.03 % Favored : 82.99 % 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: 1.76 (0.43), residues: 408 helix: 1.35 (0.27), residues: 358 sheet: None (None), residues: 0 loop : 0.32 (1.10), residues: 50 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP A 178 HIS 0.001 0.001 HIS A 468 PHE 0.011 0.001 PHE A 410 TYR 0.013 0.001 TYR A 116 ARG 0.002 0.000 ARG A 264 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 816 Ramachandran restraints generated. 408 Oldfield, 0 Emsley, 408 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 816 Ramachandran restraints generated. 408 Oldfield, 0 Emsley, 408 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 42 residues out of total 335 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 32 time to evaluate : 0.340 Fit side-chains outliers start: 10 outliers final: 9 residues processed: 39 average time/residue: 0.1263 time to fit residues: 6.5627 Evaluate side-chains 37 residues out of total 335 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 28 time to evaluate : 0.341 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 PHE Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 205 ILE Chi-restraints excluded: chain A residue 230 MET Chi-restraints excluded: chain A residue 273 THR Chi-restraints excluded: chain A residue 402 VAL Chi-restraints excluded: chain A residue 407 SER Chi-restraints excluded: chain A residue 429 ILE Chi-restraints excluded: chain A residue 524 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 23 optimal weight: 0.4980 chunk 9 optimal weight: 0.9990 chunk 39 optimal weight: 1.9990 chunk 32 optimal weight: 0.9990 chunk 18 optimal weight: 1.9990 chunk 3 optimal weight: 3.9990 chunk 13 optimal weight: 0.7980 chunk 20 optimal weight: 0.9990 chunk 38 optimal weight: 0.6980 chunk 4 optimal weight: 0.3980 chunk 22 optimal weight: 0.8980 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7274 moved from start: 0.1541 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 3251 Z= 0.246 Angle : 0.585 6.687 4416 Z= 0.312 Chirality : 0.041 0.181 521 Planarity : 0.004 0.029 539 Dihedral : 4.396 23.013 444 Min Nonbonded Distance : 2.603 Molprobity Statistics. All-atom Clashscore : 6.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 3.58 % Allowed : 14.93 % Favored : 81.49 % 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: 1.72 (0.42), residues: 408 helix: 1.32 (0.27), residues: 358 sheet: None (None), residues: 0 loop : 0.31 (1.08), residues: 50 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP A 178 HIS 0.001 0.000 HIS A 341 PHE 0.012 0.001 PHE A 410 TYR 0.012 0.001 TYR A 116 ARG 0.002 0.000 ARG A 264 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 816 Ramachandran restraints generated. 408 Oldfield, 0 Emsley, 408 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 816 Ramachandran restraints generated. 408 Oldfield, 0 Emsley, 408 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 39 residues out of total 335 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 27 time to evaluate : 0.331 Fit side-chains outliers start: 12 outliers final: 11 residues processed: 36 average time/residue: 0.1330 time to fit residues: 6.3868 Evaluate side-chains 40 residues out of total 335 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 29 time to evaluate : 0.348 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 121 THR Chi-restraints excluded: chain A residue 165 PHE Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 205 ILE Chi-restraints excluded: chain A residue 230 MET Chi-restraints excluded: chain A residue 273 THR Chi-restraints excluded: chain A residue 322 THR Chi-restraints excluded: chain A residue 402 VAL Chi-restraints excluded: chain A residue 407 SER Chi-restraints excluded: chain A residue 429 ILE Chi-restraints excluded: chain A residue 524 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 28 optimal weight: 0.4980 chunk 22 optimal weight: 0.6980 chunk 33 optimal weight: 1.9990 chunk 39 optimal weight: 0.7980 chunk 24 optimal weight: 2.9990 chunk 18 optimal weight: 0.0020 chunk 15 optimal weight: 2.9990 chunk 23 optimal weight: 2.9990 chunk 11 optimal weight: 0.9980 chunk 7 optimal weight: 0.7980 chunk 25 optimal weight: 5.9990 overall best weight: 0.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7253 moved from start: 0.1640 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 3251 Z= 0.223 Angle : 0.566 7.052 4416 Z= 0.302 Chirality : 0.040 0.172 521 Planarity : 0.004 0.029 539 Dihedral : 4.312 22.069 444 Min Nonbonded Distance : 2.586 Molprobity Statistics. All-atom Clashscore : 6.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 4.18 % Allowed : 14.93 % Favored : 80.90 % 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 (0.43), residues: 408 helix: 1.42 (0.27), residues: 358 sheet: None (None), residues: 0 loop : 0.41 (1.09), residues: 50 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP A 178 HIS 0.001 0.000 HIS A 341 PHE 0.011 0.001 PHE A 410 TYR 0.012 0.001 TYR A 116 ARG 0.002 0.000 ARG A 264 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 816 Ramachandran restraints generated. 408 Oldfield, 0 Emsley, 408 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 816 Ramachandran restraints generated. 408 Oldfield, 0 Emsley, 408 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 44 residues out of total 335 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 30 time to evaluate : 0.309 Fit side-chains outliers start: 14 outliers final: 10 residues processed: 40 average time/residue: 0.1162 time to fit residues: 6.2087 Evaluate side-chains 39 residues out of total 335 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 29 time to evaluate : 0.301 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 121 THR Chi-restraints excluded: chain A residue 165 PHE Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 205 ILE Chi-restraints excluded: chain A residue 230 MET Chi-restraints excluded: chain A residue 273 THR Chi-restraints excluded: chain A residue 402 VAL Chi-restraints excluded: chain A residue 407 SER Chi-restraints excluded: chain A residue 429 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 26 optimal weight: 0.9980 chunk 19 optimal weight: 0.6980 chunk 3 optimal weight: 0.9990 chunk 31 optimal weight: 0.8980 chunk 35 optimal weight: 0.7980 chunk 37 optimal weight: 2.9990 chunk 34 optimal weight: 0.5980 chunk 36 optimal weight: 4.9990 chunk 22 optimal weight: 0.4980 chunk 16 optimal weight: 0.8980 chunk 28 optimal weight: 0.0980 overall best weight: 0.5380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7248 moved from start: 0.1729 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 3251 Z= 0.218 Angle : 0.570 7.376 4416 Z= 0.305 Chirality : 0.040 0.167 521 Planarity : 0.004 0.029 539 Dihedral : 4.312 21.573 444 Min Nonbonded Distance : 2.580 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 3.58 % Allowed : 16.12 % Favored : 80.30 % 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: 2.02 (0.43), residues: 408 helix: 1.51 (0.27), residues: 360 sheet: None (None), residues: 0 loop : 0.42 (1.13), residues: 48 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP A 178 HIS 0.001 0.000 HIS A 341 PHE 0.010 0.001 PHE A 410 TYR 0.012 0.001 TYR A 116 ARG 0.002 0.000 ARG A 264 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 816 Ramachandran restraints generated. 408 Oldfield, 0 Emsley, 408 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 816 Ramachandran restraints generated. 408 Oldfield, 0 Emsley, 408 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 41 residues out of total 335 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 29 time to evaluate : 0.344 Fit side-chains outliers start: 12 outliers final: 11 residues processed: 38 average time/residue: 0.1265 time to fit residues: 6.4635 Evaluate side-chains 40 residues out of total 335 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 29 time to evaluate : 0.349 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 121 THR Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 205 ILE Chi-restraints excluded: chain A residue 230 MET Chi-restraints excluded: chain A residue 273 THR Chi-restraints excluded: chain A residue 322 THR Chi-restraints excluded: chain A residue 402 VAL Chi-restraints excluded: chain A residue 407 SER Chi-restraints excluded: chain A residue 429 ILE Chi-restraints excluded: chain A residue 524 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 11 optimal weight: 0.8980 chunk 33 optimal weight: 1.9990 chunk 34 optimal weight: 0.7980 chunk 36 optimal weight: 9.9990 chunk 24 optimal weight: 0.9980 chunk 38 optimal weight: 0.7980 chunk 23 optimal weight: 2.9990 chunk 18 optimal weight: 0.0980 chunk 27 optimal weight: 0.5980 chunk 40 optimal weight: 1.9990 chunk 37 optimal weight: 0.5980 overall best weight: 0.5780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7254 moved from start: 0.1784 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 3251 Z= 0.226 Angle : 0.569 7.674 4416 Z= 0.305 Chirality : 0.040 0.166 521 Planarity : 0.004 0.029 539 Dihedral : 4.316 21.700 444 Min Nonbonded Distance : 2.582 Molprobity Statistics. All-atom Clashscore : 7.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 3.58 % Allowed : 16.12 % Favored : 80.30 % 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: 2.04 (0.42), residues: 408 helix: 1.53 (0.27), residues: 360 sheet: None (None), residues: 0 loop : 0.40 (1.12), residues: 48 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP A 178 HIS 0.001 0.001 HIS A 341 PHE 0.011 0.001 PHE A 410 TYR 0.011 0.001 TYR A 116 ARG 0.002 0.000 ARG A 264 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 816 Ramachandran restraints generated. 408 Oldfield, 0 Emsley, 408 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 816 Ramachandran restraints generated. 408 Oldfield, 0 Emsley, 408 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 41 residues out of total 335 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 29 time to evaluate : 0.341 Fit side-chains outliers start: 12 outliers final: 11 residues processed: 39 average time/residue: 0.1152 time to fit residues: 6.0699 Evaluate side-chains 39 residues out of total 335 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 28 time to evaluate : 0.319 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 121 THR Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 205 ILE Chi-restraints excluded: chain A residue 230 MET Chi-restraints excluded: chain A residue 273 THR Chi-restraints excluded: chain A residue 322 THR Chi-restraints excluded: chain A residue 402 VAL Chi-restraints excluded: chain A residue 407 SER Chi-restraints excluded: chain A residue 429 ILE Chi-restraints excluded: chain A residue 524 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 32 optimal weight: 0.8980 chunk 3 optimal weight: 0.9990 chunk 25 optimal weight: 0.7980 chunk 19 optimal weight: 0.8980 chunk 34 optimal weight: 2.9990 chunk 9 optimal weight: 0.9990 chunk 29 optimal weight: 0.0980 chunk 4 optimal weight: 0.7980 chunk 13 optimal weight: 0.5980 chunk 33 optimal weight: 0.5980 chunk 6 optimal weight: 0.5980 overall best weight: 0.5380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7242 moved from start: 0.1840 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 3251 Z= 0.217 Angle : 0.567 7.929 4416 Z= 0.301 Chirality : 0.039 0.161 521 Planarity : 0.004 0.029 539 Dihedral : 4.286 21.312 444 Min Nonbonded Distance : 2.582 Molprobity Statistics. All-atom Clashscore : 6.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 3.28 % Allowed : 16.12 % Favored : 80.60 % 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: 2.07 (0.42), residues: 408 helix: 1.55 (0.27), residues: 360 sheet: None (None), residues: 0 loop : 0.41 (1.13), residues: 48 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP A 178 HIS 0.001 0.000 HIS A 341 PHE 0.011 0.001 PHE A 234 TYR 0.011 0.001 TYR A 116 ARG 0.002 0.000 ARG A 264 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 816 Ramachandran restraints generated. 408 Oldfield, 0 Emsley, 408 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 816 Ramachandran restraints generated. 408 Oldfield, 0 Emsley, 408 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 39 residues out of total 335 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 28 time to evaluate : 0.352 Fit side-chains outliers start: 11 outliers final: 11 residues processed: 37 average time/residue: 0.1216 time to fit residues: 6.1105 Evaluate side-chains 40 residues out of total 335 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 29 time to evaluate : 0.385 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 121 THR Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 195 LEU Chi-restraints excluded: chain A residue 205 ILE Chi-restraints excluded: chain A residue 230 MET Chi-restraints excluded: chain A residue 273 THR Chi-restraints excluded: chain A residue 322 THR Chi-restraints excluded: chain A residue 402 VAL Chi-restraints excluded: chain A residue 407 SER Chi-restraints excluded: chain A residue 429 ILE Chi-restraints excluded: chain A residue 524 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 41 random chunks: chunk 28 optimal weight: 1.9990 chunk 1 optimal weight: 0.5980 chunk 23 optimal weight: 0.0000 chunk 37 optimal weight: 0.9990 chunk 21 optimal weight: 0.5980 chunk 27 optimal weight: 0.8980 chunk 26 optimal weight: 0.8980 chunk 24 optimal weight: 0.8980 chunk 16 optimal weight: 0.8980 chunk 15 optimal weight: 7.9990 chunk 40 optimal weight: 0.5980 overall best weight: 0.5384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4189 r_free = 0.4189 target = 0.198874 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3992 r_free = 0.3992 target = 0.179067 restraints weight = 3503.827| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 24)----------------| | r_work = 0.4013 r_free = 0.4013 target = 0.181128 restraints weight = 2590.211| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.4030 r_free = 0.4030 target = 0.182815 restraints weight = 2126.354| |-----------------------------------------------------------------------------| r_work (final): 0.4046 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7249 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 0.036 3251 Z= 0.218 Angle : 0.566 7.923 4416 Z= 0.301 Chirality : 0.039 0.157 521 Planarity : 0.004 0.029 539 Dihedral : 4.277 21.127 444 Min Nonbonded Distance : 2.583 Molprobity Statistics. All-atom Clashscore : 6.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Rotamer: Outliers : 3.28 % Allowed : 16.12 % Favored : 80.60 % 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: 2.09 (0.42), residues: 408 helix: 1.57 (0.27), residues: 360 sheet: None (None), residues: 0 loop : 0.38 (1.13), residues: 48 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP A 178 HIS 0.001 0.000 HIS A 341 PHE 0.011 0.001 PHE A 234 TYR 0.011 0.001 TYR A 116 ARG 0.002 0.000 ARG A 264 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1115.00 seconds wall clock time: 20 minutes 50.55 seconds (1250.55 seconds total)