Starting phenix.real_space_refine on Tue Feb 11 09:27:05 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7qkm_14047/02_2025/7qkm_14047.cif Found real_map, /net/cci-nas-00/data/ceres_data/7qkm_14047/02_2025/7qkm_14047.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.66 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7qkm_14047/02_2025/7qkm_14047.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7qkm_14047/02_2025/7qkm_14047.map" model { file = "/net/cci-nas-00/data/ceres_data/7qkm_14047/02_2025/7qkm_14047.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7qkm_14047/02_2025/7qkm_14047.cif" } resolution = 2.66 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 S 12 5.16 5 C 1524 2.51 5 N 438 2.21 5 O 462 1.98 5 H 2634 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 1 residue(s): 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib" Total number of atoms: 5070 Number of models: 1 Model: "" Number of chains: 6 Chain: "B" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 845 Classifications: {'peptide': 55} Link IDs: {'PTRANS': 2, 'TRANS': 52} Chain: "A" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 845 Classifications: {'peptide': 55} Link IDs: {'PTRANS': 2, 'TRANS': 52} Chain: "C" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 845 Classifications: {'peptide': 55} Link IDs: {'PTRANS': 2, 'TRANS': 52} Chain: "D" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 845 Classifications: {'peptide': 55} Link IDs: {'PTRANS': 2, 'TRANS': 52} Chain: "E" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 845 Classifications: {'peptide': 55} Link IDs: {'PTRANS': 2, 'TRANS': 52} Chain: "F" Number of atoms: 845 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 845 Classifications: {'peptide': 55} Link IDs: {'PTRANS': 2, 'TRANS': 52} Time building chain proxies: 4.02, per 1000 atoms: 0.79 Number of scatterers: 5070 At special positions: 0 Unit cell: (93.112, 83.224, 35.432, 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 12 16.00 O 462 8.00 N 438 7.00 C 1524 6.00 H 2634 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 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: 1.36 Conformation dependent library (CDL) restraints added in 358.8 milliseconds 636 Ramachandran restraints generated. 318 Oldfield, 0 Emsley, 318 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 588 Finding SS restraints... Secondary structure from input PDB file: 0 helices and 12 sheets defined 0.0% alpha, 41.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.51 Creating SS restraints... Processing sheet with id=AA1, first strand: chain 'A' and resid 275 through 288 removed outlier: 6.456A pdb=" N GLN B 276 " --> pdb=" O ILE A 277 " (cutoff:3.500A) removed outlier: 7.807A pdb=" N ASN A 279 " --> pdb=" O GLN B 276 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ILE B 278 " --> pdb=" O ASN A 279 " (cutoff:3.500A) removed outlier: 8.017A pdb=" N LYS A 281 " --> pdb=" O ILE B 278 " (cutoff:3.500A) removed outlier: 8.604A pdb=" N LYS B 280 " --> pdb=" O LYS A 281 " (cutoff:3.500A) removed outlier: 8.070A pdb=" N ASP A 283 " --> pdb=" O LYS B 280 " (cutoff:3.500A) removed outlier: 9.513A pdb=" N LEU B 282 " --> pdb=" O ASP A 283 " (cutoff:3.500A) removed outlier: 10.181A pdb=" N SER A 285 " --> pdb=" O LEU B 282 " (cutoff:3.500A) removed outlier: 9.103A pdb=" N LEU B 284 " --> pdb=" O SER A 285 " (cutoff:3.500A) removed outlier: 10.384A pdb=" N VAL A 287 " --> pdb=" O LEU B 284 " (cutoff:3.500A) removed outlier: 9.208A pdb=" N ASN B 286 " --> pdb=" O VAL A 287 " (cutoff:3.500A) removed outlier: 6.839A pdb=" N LEU C 282 " --> pdb=" O LYS B 281 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ASP B 283 " --> pdb=" O LEU C 282 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N LEU C 284 " --> pdb=" O ASP B 283 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N SER B 285 " --> pdb=" O LEU C 284 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N ASN C 286 " --> pdb=" O SER B 285 " (cutoff:3.500A) removed outlier: 6.943A pdb=" N VAL B 287 " --> pdb=" O ASN C 286 " (cutoff:3.500A) removed outlier: 6.923A pdb=" N GLN C 288 " --> pdb=" O VAL B 287 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 293 through 294 removed outlier: 6.500A pdb=" N SER B 293 " --> pdb=" O LYS C 294 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 306 through 310 removed outlier: 6.635A pdb=" N VAL B 306 " --> pdb=" O GLN C 307 " (cutoff:3.500A) removed outlier: 8.031A pdb=" N VAL C 309 " --> pdb=" O VAL B 306 " (cutoff:3.500A) removed outlier: 6.494A pdb=" N ILE B 308 " --> pdb=" O VAL C 309 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 313 through 314 removed outlier: 6.905A pdb=" N VAL B 313 " --> pdb=" O ASP C 314 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 317 through 319 removed outlier: 6.496A pdb=" N LYS B 317 " --> pdb=" O VAL C 318 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 323 through 325 removed outlier: 6.146A pdb=" N GLY B 323 " --> pdb=" O SER A 324 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'E' and resid 275 through 288 removed outlier: 6.949A pdb=" N GLN E 276 " --> pdb=" O VAL D 275 " (cutoff:3.500A) removed outlier: 6.947A pdb=" N ILE D 277 " --> pdb=" O GLN E 276 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N ILE E 278 " --> pdb=" O ILE D 277 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N ASN D 279 " --> pdb=" O ILE E 278 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N LYS E 280 " --> pdb=" O ASN D 279 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N LYS D 281 " --> pdb=" O LYS E 280 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N LEU F 282 " --> pdb=" O LYS D 281 " (cutoff:3.500A) removed outlier: 7.007A pdb=" N ASP D 283 " --> pdb=" O LEU F 282 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LEU F 284 " --> pdb=" O ASP D 283 " (cutoff:3.500A) removed outlier: 6.882A pdb=" N SER D 285 " --> pdb=" O LEU F 284 " (cutoff:3.500A) removed outlier: 6.846A pdb=" N ASN F 286 " --> pdb=" O SER D 285 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N VAL D 287 " --> pdb=" O ASN F 286 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N GLN F 288 " --> pdb=" O VAL D 287 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'E' and resid 293 through 294 removed outlier: 6.528A pdb=" N SER D 293 " --> pdb=" O LYS F 294 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'E' and resid 306 through 310 removed outlier: 6.535A pdb=" N VAL D 306 " --> pdb=" O GLN F 307 " (cutoff:3.500A) removed outlier: 7.975A pdb=" N VAL F 309 " --> pdb=" O VAL D 306 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N ILE D 308 " --> pdb=" O VAL F 309 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'E' and resid 313 through 314 removed outlier: 6.920A pdb=" N VAL D 313 " --> pdb=" O ASP F 314 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'E' and resid 317 through 319 Processing sheet with id=AB3, first strand: chain 'E' and resid 323 through 325 removed outlier: 6.016A pdb=" N GLY D 323 " --> pdb=" O SER E 324 " (cutoff:3.500A) 41 hydrogen bonds defined for protein. 123 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: 1.48 Time building geometry restraints manager: 1.63 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.95 - 1.12: 2622 1.12 - 1.30: 408 1.30 - 1.47: 772 1.47 - 1.64: 1274 1.64 - 1.82: 12 Bond restraints: 5088 Sorted by residual: bond pdb=" N ILE A 278 " pdb=" H ILE A 278 " ideal model delta sigma weight residual 0.860 1.011 -0.151 2.00e-02 2.50e+03 5.70e+01 bond pdb=" N GLY B 326 " pdb=" H GLY B 326 " ideal model delta sigma weight residual 0.860 1.011 -0.151 2.00e-02 2.50e+03 5.70e+01 bond pdb=" N LYS B 280 " pdb=" H LYS B 280 " ideal model delta sigma weight residual 0.860 1.011 -0.151 2.00e-02 2.50e+03 5.69e+01 bond pdb=" N VAL A 306 " pdb=" H VAL A 306 " ideal model delta sigma weight residual 0.860 1.011 -0.151 2.00e-02 2.50e+03 5.69e+01 bond pdb=" N ILE F 278 " pdb=" H ILE F 278 " ideal model delta sigma weight residual 0.860 1.011 -0.151 2.00e-02 2.50e+03 5.69e+01 ... (remaining 5083 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.83: 8008 2.83 - 5.65: 1063 5.65 - 8.48: 235 8.48 - 11.30: 1 11.30 - 14.13: 11 Bond angle restraints: 9318 Sorted by residual: angle pdb=" CA LYS C 311 " pdb=" C LYS C 311 " pdb=" N PRO C 312 " ideal model delta sigma weight residual 118.16 121.81 -3.65 7.00e-01 2.04e+00 2.72e+01 angle pdb=" CB HIS D 299 " pdb=" CG HIS D 299 " pdb=" CD2 HIS D 299 " ideal model delta sigma weight residual 131.20 124.77 6.43 1.30e+00 5.92e-01 2.45e+01 angle pdb=" CB HIS E 299 " pdb=" CG HIS E 299 " pdb=" CD2 HIS E 299 " ideal model delta sigma weight residual 131.20 124.84 6.36 1.30e+00 5.92e-01 2.39e+01 angle pdb=" CA LYS F 311 " pdb=" C LYS F 311 " pdb=" N PRO F 312 " ideal model delta sigma weight residual 118.16 121.52 -3.36 7.00e-01 2.04e+00 2.30e+01 angle pdb=" CB HIS A 299 " pdb=" CG HIS A 299 " pdb=" CD2 HIS A 299 " ideal model delta sigma weight residual 131.20 125.03 6.17 1.30e+00 5.92e-01 2.25e+01 ... (remaining 9313 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.84: 2124 17.84 - 35.68: 120 35.68 - 53.52: 31 53.52 - 71.37: 53 71.37 - 89.21: 6 Dihedral angle restraints: 2334 sinusoidal: 1374 harmonic: 960 Sorted by residual: dihedral pdb=" CA SER B 305 " pdb=" C SER B 305 " pdb=" N VAL B 306 " pdb=" CA VAL B 306 " ideal model delta harmonic sigma weight residual 180.00 159.64 20.36 0 5.00e+00 4.00e-02 1.66e+01 dihedral pdb=" C SER B 289 " pdb=" N SER B 289 " pdb=" CA SER B 289 " pdb=" CB SER B 289 " ideal model delta harmonic sigma weight residual -122.60 -132.43 9.83 0 2.50e+00 1.60e-01 1.54e+01 dihedral pdb=" CA SER A 305 " pdb=" C SER A 305 " pdb=" N VAL A 306 " pdb=" CA VAL A 306 " ideal model delta harmonic sigma weight residual 180.00 160.53 19.47 0 5.00e+00 4.00e-02 1.52e+01 ... (remaining 2331 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.077: 228 0.077 - 0.154: 108 0.154 - 0.231: 44 0.231 - 0.308: 9 0.308 - 0.385: 7 Chirality restraints: 396 Sorted by residual: chirality pdb=" CA SER B 289 " pdb=" N SER B 289 " pdb=" C SER B 289 " pdb=" CB SER B 289 " both_signs ideal model delta sigma weight residual False 2.51 2.13 0.38 2.00e-01 2.50e+01 3.70e+00 chirality pdb=" CA SER D 289 " pdb=" N SER D 289 " pdb=" C SER D 289 " pdb=" CB SER D 289 " both_signs ideal model delta sigma weight residual False 2.51 2.13 0.38 2.00e-01 2.50e+01 3.59e+00 chirality pdb=" CA GLN B 307 " pdb=" N GLN B 307 " pdb=" C GLN B 307 " pdb=" CB GLN B 307 " both_signs ideal model delta sigma weight residual False 2.51 2.15 0.36 2.00e-01 2.50e+01 3.17e+00 ... (remaining 393 not shown) Planarity restraints: 720 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN C 327 " -0.036 2.00e-02 2.50e+03 4.39e-02 2.89e+01 pdb=" CG ASN C 327 " -0.002 2.00e-02 2.50e+03 pdb=" OD1 ASN C 327 " 0.048 2.00e-02 2.50e+03 pdb=" ND2 ASN C 327 " -0.034 2.00e-02 2.50e+03 pdb="HD21 ASN C 327 " 0.069 2.00e-02 2.50e+03 pdb="HD22 ASN C 327 " -0.045 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN D 296 " -0.003 2.00e-02 2.50e+03 4.18e-02 2.62e+01 pdb=" CG ASN D 296 " 0.015 2.00e-02 2.50e+03 pdb=" OD1 ASN D 296 " -0.024 2.00e-02 2.50e+03 pdb=" ND2 ASN D 296 " 0.083 2.00e-02 2.50e+03 pdb="HD21 ASN D 296 " -0.048 2.00e-02 2.50e+03 pdb="HD22 ASN D 296 " -0.022 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN E 296 " 0.036 2.00e-02 2.50e+03 3.94e-02 2.33e+01 pdb=" CG ASN E 296 " -0.005 2.00e-02 2.50e+03 pdb=" OD1 ASN E 296 " -0.040 2.00e-02 2.50e+03 pdb=" ND2 ASN E 296 " 0.032 2.00e-02 2.50e+03 pdb="HD21 ASN E 296 " -0.062 2.00e-02 2.50e+03 pdb="HD22 ASN E 296 " 0.040 2.00e-02 2.50e+03 ... (remaining 717 not shown) Histogram of nonbonded interaction distances: 1.59 - 2.19: 458 2.19 - 2.79: 8995 2.79 - 3.40: 13459 3.40 - 4.00: 17923 4.00 - 4.60: 25111 Nonbonded interactions: 65946 Sorted by model distance: nonbonded pdb=" OD1 ASP F 314 " pdb=" HG SER F 316 " model vdw 1.591 2.450 nonbonded pdb=" OD1 ASP B 314 " pdb=" HG SER B 316 " model vdw 1.603 2.450 nonbonded pdb=" OD1 ASP C 314 " pdb=" HG SER C 316 " model vdw 1.608 2.450 nonbonded pdb=" OD1 ASP A 314 " pdb=" HG SER A 316 " model vdw 1.618 2.450 nonbonded pdb=" OD1 ASP D 314 " pdb=" HG SER D 316 " model vdw 1.620 2.450 ... (remaining 65941 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.01 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' } 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: 5.600 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: 0.090 Extract box with map and model: 0.210 Check model and map are aligned: 0.030 Set scattering table: 0.060 Process input model: 17.070 Find NCS groups from input model: 0.130 Set up NCS constraints: 0.040 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:22.060 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 45.290 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8358 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 : 0.010 0.034 2454 Z= 0.695 Angle : 1.886 6.687 3282 Z= 1.229 Chirality : 0.109 0.385 396 Planarity : 0.008 0.023 408 Dihedral : 12.518 89.206 954 Min Nonbonded Distance : 2.548 Molprobity Statistics. All-atom Clashscore : 0.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.23 % Favored : 92.77 % Rotamer: Outliers : 0.00 % Allowed : 1.36 % Favored : 98.64 % Cbeta Deviations : 0.34 % 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: -1.95 (0.37), residues: 318 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.47 (0.28), residues: 318 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.010 0.004 HIS E 299 TYR 0.033 0.007 TYR D 310 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 636 Ramachandran restraints generated. 318 Oldfield, 0 Emsley, 318 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 636 Ramachandran restraints generated. 318 Oldfield, 0 Emsley, 318 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 93 residues out of total 294 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 93 time to evaluate : 0.456 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 311 LYS cc_start: 0.8346 (mttt) cc_final: 0.8134 (mttm) outliers start: 0 outliers final: 0 residues processed: 93 average time/residue: 2.7355 time to fit residues: 259.4705 Evaluate side-chains 50 residues out of total 294 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 50 time to evaluate : 0.368 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 25 optimal weight: 1.9990 chunk 22 optimal weight: 1.9990 chunk 12 optimal weight: 1.9990 chunk 7 optimal weight: 1.9990 chunk 15 optimal weight: 0.9990 chunk 23 optimal weight: 0.6980 chunk 9 optimal weight: 1.9990 chunk 14 optimal weight: 2.9990 chunk 17 optimal weight: 0.9980 chunk 27 optimal weight: 0.9990 chunk 8 optimal weight: 0.9990 overall best weight: 0.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 327 ASN E 327 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4495 r_free = 0.4495 target = 0.164844 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.4353 r_free = 0.4353 target = 0.152996 restraints weight = 8117.024| |-----------------------------------------------------------------------------| r_work (start): 0.4350 rms_B_bonded: 2.00 r_work: 0.4273 rms_B_bonded: 2.02 restraints_weight: 0.5000 r_work: 0.4182 rms_B_bonded: 3.58 restraints_weight: 0.2500 r_work (final): 0.4182 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8768 moved from start: 0.3958 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 2454 Z= 0.199 Angle : 0.671 4.015 3282 Z= 0.339 Chirality : 0.055 0.154 396 Planarity : 0.002 0.012 408 Dihedral : 6.265 18.209 330 Min Nonbonded Distance : 2.359 Molprobity Statistics. All-atom Clashscore : 0.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.66 % Favored : 94.34 % Rotamer: Outliers : 1.70 % Allowed : 18.71 % Favored : 79.59 % 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: -1.36 (0.42), residues: 318 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.03 (0.32), residues: 318 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS D 299 TYR 0.007 0.002 TYR B 310 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 636 Ramachandran restraints generated. 318 Oldfield, 0 Emsley, 318 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 636 Ramachandran restraints generated. 318 Oldfield, 0 Emsley, 318 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 54 residues out of total 294 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 49 time to evaluate : 0.433 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 294 LYS cc_start: 0.8439 (tttm) cc_final: 0.7192 (pmtt) REVERT: C 295 ASP cc_start: 0.8489 (t70) cc_final: 0.8185 (t0) REVERT: E 294 LYS cc_start: 0.8407 (tttm) cc_final: 0.7090 (pmtt) outliers start: 5 outliers final: 1 residues processed: 54 average time/residue: 3.0171 time to fit residues: 166.5446 Evaluate side-chains 41 residues out of total 294 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 40 time to evaluate : 0.500 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 285 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 1 optimal weight: 5.9990 chunk 28 optimal weight: 2.9990 chunk 5 optimal weight: 4.9990 chunk 24 optimal weight: 5.9990 chunk 29 optimal weight: 3.9990 chunk 26 optimal weight: 0.8980 chunk 19 optimal weight: 0.7980 chunk 4 optimal weight: 5.9990 chunk 17 optimal weight: 4.9990 chunk 20 optimal weight: 0.9990 chunk 27 optimal weight: 0.9990 overall best weight: 1.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 299 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4516 r_free = 0.4516 target = 0.165095 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 25)----------------| | r_work = 0.4374 r_free = 0.4374 target = 0.153622 restraints weight = 8171.133| |-----------------------------------------------------------------------------| r_work (start): 0.4376 rms_B_bonded: 1.99 r_work: 0.4293 rms_B_bonded: 2.05 restraints_weight: 0.5000 r_work: 0.4196 rms_B_bonded: 3.64 restraints_weight: 0.2500 r_work (final): 0.4196 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8788 moved from start: 0.4439 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.020 2454 Z= 0.183 Angle : 0.568 4.043 3282 Z= 0.287 Chirality : 0.055 0.142 396 Planarity : 0.002 0.009 408 Dihedral : 5.643 16.033 330 Min Nonbonded Distance : 2.311 Molprobity Statistics. All-atom Clashscore : 0.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.57 % Favored : 98.43 % Rotamer: Outliers : 1.02 % Allowed : 18.71 % Favored : 80.27 % 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: -1.36 (0.42), residues: 318 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.02 (0.32), residues: 318 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS B 299 TYR 0.005 0.001 TYR A 310 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 636 Ramachandran restraints generated. 318 Oldfield, 0 Emsley, 318 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 636 Ramachandran restraints generated. 318 Oldfield, 0 Emsley, 318 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 43 residues out of total 294 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 40 time to evaluate : 0.419 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 317 LYS cc_start: 0.8624 (ttmm) cc_final: 0.8204 (mttp) REVERT: C 295 ASP cc_start: 0.8508 (t70) cc_final: 0.8229 (t0) REVERT: E 294 LYS cc_start: 0.8425 (tttm) cc_final: 0.7034 (pmtt) REVERT: E 311 LYS cc_start: 0.9011 (OUTLIER) cc_final: 0.8760 (ttmt) outliers start: 3 outliers final: 2 residues processed: 42 average time/residue: 2.7805 time to fit residues: 119.4949 Evaluate side-chains 43 residues out of total 294 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 40 time to evaluate : 0.553 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 307 GLN Chi-restraints excluded: chain C residue 307 GLN Chi-restraints excluded: chain E residue 311 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 7 optimal weight: 2.9990 chunk 10 optimal weight: 4.9990 chunk 17 optimal weight: 4.9990 chunk 15 optimal weight: 5.9990 chunk 20 optimal weight: 0.7980 chunk 5 optimal weight: 0.4980 chunk 11 optimal weight: 2.9990 chunk 18 optimal weight: 0.9990 chunk 21 optimal weight: 0.7980 chunk 16 optimal weight: 2.9990 chunk 24 optimal weight: 0.8980 overall best weight: 0.7982 ------------------------------------------------------------------------------- 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 = 0.4554 r_free = 0.4554 target = 0.168095 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.4415 r_free = 0.4415 target = 0.156607 restraints weight = 8128.694| |-----------------------------------------------------------------------------| r_work (start): 0.4418 rms_B_bonded: 1.99 r_work: 0.4334 rms_B_bonded: 2.05 restraints_weight: 0.5000 r_work: 0.4239 rms_B_bonded: 3.64 restraints_weight: 0.2500 r_work (final): 0.4239 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8775 moved from start: 0.4599 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.015 2454 Z= 0.133 Angle : 0.518 4.186 3282 Z= 0.259 Chirality : 0.054 0.136 396 Planarity : 0.002 0.013 408 Dihedral : 5.220 14.862 330 Min Nonbonded Distance : 2.368 Molprobity Statistics. All-atom Clashscore : 0.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.46 % Favored : 96.54 % Rotamer: Outliers : 1.02 % Allowed : 17.35 % Favored : 81.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.42 (0.41), residues: 318 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.08 (0.31), residues: 318 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.001 HIS B 299 TYR 0.003 0.001 TYR A 310 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 636 Ramachandran restraints generated. 318 Oldfield, 0 Emsley, 318 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 636 Ramachandran restraints generated. 318 Oldfield, 0 Emsley, 318 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 48 residues out of total 294 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 45 time to evaluate : 0.429 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 317 LYS cc_start: 0.8615 (ttmm) cc_final: 0.8308 (mttp) REVERT: C 295 ASP cc_start: 0.8494 (t70) cc_final: 0.8205 (t0) REVERT: E 294 LYS cc_start: 0.8425 (tttm) cc_final: 0.6986 (pmtt) REVERT: E 311 LYS cc_start: 0.9001 (mtpp) cc_final: 0.8755 (ttmt) outliers start: 3 outliers final: 1 residues processed: 45 average time/residue: 2.9169 time to fit residues: 134.1850 Evaluate side-chains 45 residues out of total 294 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 44 time to evaluate : 0.437 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 307 GLN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 26 optimal weight: 4.9990 chunk 29 optimal weight: 6.9990 chunk 3 optimal weight: 2.9990 chunk 12 optimal weight: 5.9990 chunk 2 optimal weight: 2.9990 chunk 20 optimal weight: 4.9990 chunk 16 optimal weight: 0.5980 chunk 4 optimal weight: 0.9980 chunk 25 optimal weight: 4.9990 chunk 14 optimal weight: 0.9980 chunk 10 optimal weight: 5.9990 overall best weight: 1.7184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 299 HIS ** 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 = 0.4511 r_free = 0.4511 target = 0.163892 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.4371 r_free = 0.4371 target = 0.152635 restraints weight = 8177.104| |-----------------------------------------------------------------------------| r_work (start): 0.4374 rms_B_bonded: 1.95 r_work: 0.4291 rms_B_bonded: 2.03 restraints_weight: 0.5000 r_work: 0.4196 rms_B_bonded: 3.60 restraints_weight: 0.2500 r_work (final): 0.4196 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8799 moved from start: 0.4709 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.022 2454 Z= 0.210 Angle : 0.534 3.948 3282 Z= 0.270 Chirality : 0.055 0.140 396 Planarity : 0.002 0.012 408 Dihedral : 5.090 13.925 330 Min Nonbonded Distance : 2.369 Molprobity Statistics. All-atom Clashscore : 0.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.14 % Favored : 96.86 % Rotamer: Outliers : 2.04 % Allowed : 15.99 % Favored : 81.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.49 (0.40), residues: 318 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.12 (0.31), residues: 318 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS B 299 TYR 0.002 0.001 TYR A 310 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 636 Ramachandran restraints generated. 318 Oldfield, 0 Emsley, 318 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 636 Ramachandran restraints generated. 318 Oldfield, 0 Emsley, 318 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 52 residues out of total 294 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 46 time to evaluate : 0.432 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 317 LYS cc_start: 0.8631 (ttmm) cc_final: 0.8318 (mttp) REVERT: C 295 ASP cc_start: 0.8512 (t70) cc_final: 0.8193 (t0) REVERT: E 285 SER cc_start: 0.9239 (OUTLIER) cc_final: 0.8955 (p) REVERT: E 294 LYS cc_start: 0.8491 (tttm) cc_final: 0.7062 (pmtt) REVERT: E 311 LYS cc_start: 0.9016 (mtpp) cc_final: 0.8757 (ttmt) outliers start: 6 outliers final: 4 residues processed: 47 average time/residue: 2.6177 time to fit residues: 126.4551 Evaluate side-chains 50 residues out of total 294 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 45 time to evaluate : 0.569 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 307 GLN Chi-restraints excluded: chain A residue 307 GLN Chi-restraints excluded: chain C residue 307 GLN Chi-restraints excluded: chain D residue 307 GLN Chi-restraints excluded: chain E residue 285 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 6 optimal weight: 5.9990 chunk 24 optimal weight: 3.9990 chunk 5 optimal weight: 3.9990 chunk 12 optimal weight: 5.9990 chunk 14 optimal weight: 5.9990 chunk 18 optimal weight: 1.9990 chunk 4 optimal weight: 3.9990 chunk 19 optimal weight: 1.9990 chunk 29 optimal weight: 3.9990 chunk 21 optimal weight: 4.9990 chunk 17 optimal weight: 3.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 299 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 299 HIS ** 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 = 0.4438 r_free = 0.4438 target = 0.157539 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.4295 r_free = 0.4295 target = 0.146341 restraints weight = 8341.959| |-----------------------------------------------------------------------------| r_work (start): 0.4298 rms_B_bonded: 1.95 r_work: 0.4216 rms_B_bonded: 2.02 restraints_weight: 0.5000 r_work: 0.4124 rms_B_bonded: 3.55 restraints_weight: 0.2500 r_work (final): 0.4124 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8838 moved from start: 0.4743 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.033 2454 Z= 0.342 Angle : 0.586 4.453 3282 Z= 0.303 Chirality : 0.057 0.154 396 Planarity : 0.002 0.008 408 Dihedral : 5.276 14.522 330 Min Nonbonded Distance : 2.317 Molprobity Statistics. All-atom Clashscore : 1.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.46 % Favored : 96.54 % Rotamer: Outliers : 3.06 % Allowed : 14.97 % Favored : 81.97 % 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: -1.62 (0.40), residues: 318 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.23 (0.30), residues: 318 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIS B 299 TYR 0.002 0.001 TYR C 310 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 636 Ramachandran restraints generated. 318 Oldfield, 0 Emsley, 318 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 636 Ramachandran restraints generated. 318 Oldfield, 0 Emsley, 318 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 52 residues out of total 294 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 43 time to evaluate : 0.406 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 294 LYS cc_start: 0.8592 (tttm) cc_final: 0.7194 (pmtt) REVERT: C 295 ASP cc_start: 0.8553 (t70) cc_final: 0.8213 (t0) REVERT: E 285 SER cc_start: 0.9280 (OUTLIER) cc_final: 0.8973 (t) REVERT: E 311 LYS cc_start: 0.9062 (mtpp) cc_final: 0.8762 (ttmt) outliers start: 9 outliers final: 6 residues processed: 46 average time/residue: 2.7034 time to fit residues: 127.1135 Evaluate side-chains 49 residues out of total 294 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 42 time to evaluate : 0.410 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 307 GLN Chi-restraints excluded: chain A residue 285 SER Chi-restraints excluded: chain A residue 307 GLN Chi-restraints excluded: chain C residue 307 GLN Chi-restraints excluded: chain D residue 307 GLN Chi-restraints excluded: chain E residue 285 SER Chi-restraints excluded: chain F residue 307 GLN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 3 optimal weight: 1.9990 chunk 16 optimal weight: 4.9990 chunk 9 optimal weight: 3.9990 chunk 12 optimal weight: 3.9990 chunk 17 optimal weight: 5.9990 chunk 11 optimal weight: 2.9990 chunk 1 optimal weight: 1.9990 chunk 25 optimal weight: 4.9990 chunk 28 optimal weight: 0.6980 chunk 18 optimal weight: 0.8980 chunk 27 optimal weight: 0.6980 overall best weight: 1.2584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 299 HIS ** 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 = 0.4488 r_free = 0.4488 target = 0.162005 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.4349 r_free = 0.4349 target = 0.150782 restraints weight = 8196.254| |-----------------------------------------------------------------------------| r_work (start): 0.4351 rms_B_bonded: 1.94 r_work: 0.4269 rms_B_bonded: 2.00 restraints_weight: 0.5000 r_work: 0.4172 rms_B_bonded: 3.57 restraints_weight: 0.2500 r_work (final): 0.4172 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8807 moved from start: 0.4860 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.021 2454 Z= 0.151 Angle : 0.525 5.352 3282 Z= 0.263 Chirality : 0.054 0.140 396 Planarity : 0.001 0.008 408 Dihedral : 5.059 14.414 330 Min Nonbonded Distance : 2.345 Molprobity Statistics. All-atom Clashscore : 1.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.57 % Favored : 98.43 % Rotamer: Outliers : 2.72 % Allowed : 14.97 % Favored : 82.31 % 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: -1.68 (0.38), residues: 318 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.27 (0.29), residues: 318 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS B 299 TYR 0.002 0.001 TYR D 310 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 636 Ramachandran restraints generated. 318 Oldfield, 0 Emsley, 318 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 636 Ramachandran restraints generated. 318 Oldfield, 0 Emsley, 318 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 51 residues out of total 294 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 43 time to evaluate : 0.447 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 295 ASP cc_start: 0.8522 (t70) cc_final: 0.8187 (t0) REVERT: E 285 SER cc_start: 0.9240 (OUTLIER) cc_final: 0.8956 (t) REVERT: E 294 LYS cc_start: 0.8523 (tttm) cc_final: 0.7118 (pmtt) REVERT: E 311 LYS cc_start: 0.9064 (mtpp) cc_final: 0.8839 (mtmm) outliers start: 8 outliers final: 5 residues processed: 45 average time/residue: 2.7057 time to fit residues: 124.6504 Evaluate side-chains 48 residues out of total 294 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 42 time to evaluate : 0.496 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 307 GLN Chi-restraints excluded: chain C residue 307 GLN Chi-restraints excluded: chain D residue 307 GLN Chi-restraints excluded: chain E residue 283 ASP Chi-restraints excluded: chain E residue 285 SER Chi-restraints excluded: chain F residue 307 GLN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 26 optimal weight: 5.9990 chunk 27 optimal weight: 0.5980 chunk 4 optimal weight: 6.9990 chunk 10 optimal weight: 5.9990 chunk 1 optimal weight: 4.9990 chunk 16 optimal weight: 0.9980 chunk 21 optimal weight: 0.8980 chunk 6 optimal weight: 0.9980 chunk 7 optimal weight: 0.4980 chunk 14 optimal weight: 0.8980 chunk 13 optimal weight: 0.6980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 296 ASN A 307 GLN ** E 299 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4537 r_free = 0.4537 target = 0.166504 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.4395 r_free = 0.4395 target = 0.154914 restraints weight = 8103.952| |-----------------------------------------------------------------------------| r_work (start): 0.4398 rms_B_bonded: 1.95 r_work: 0.4319 rms_B_bonded: 2.00 restraints_weight: 0.5000 r_work: 0.4223 rms_B_bonded: 3.58 restraints_weight: 0.2500 r_work (final): 0.4223 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8791 moved from start: 0.4977 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 2454 Z= 0.132 Angle : 0.509 6.000 3282 Z= 0.254 Chirality : 0.054 0.136 396 Planarity : 0.002 0.010 408 Dihedral : 4.809 13.789 330 Min Nonbonded Distance : 2.337 Molprobity Statistics. All-atom Clashscore : 1.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.52 % Favored : 97.48 % Rotamer: Outliers : 1.36 % Allowed : 16.33 % Favored : 82.31 % 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: -1.63 (0.38), residues: 318 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.23 (0.29), residues: 318 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HIS C 299 TYR 0.001 0.000 TYR A 310 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 636 Ramachandran restraints generated. 318 Oldfield, 0 Emsley, 318 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 636 Ramachandran restraints generated. 318 Oldfield, 0 Emsley, 318 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 49 residues out of total 294 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 45 time to evaluate : 0.433 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 295 ASP cc_start: 0.8534 (t70) cc_final: 0.8198 (t0) REVERT: E 283 ASP cc_start: 0.8199 (OUTLIER) cc_final: 0.7991 (t70) REVERT: E 285 SER cc_start: 0.9191 (OUTLIER) cc_final: 0.8909 (t) REVERT: E 294 LYS cc_start: 0.8519 (tttm) cc_final: 0.7050 (pmtt) REVERT: E 311 LYS cc_start: 0.9069 (mtpp) cc_final: 0.8834 (mtmm) outliers start: 4 outliers final: 1 residues processed: 46 average time/residue: 2.6935 time to fit residues: 126.8704 Evaluate side-chains 45 residues out of total 294 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 42 time to evaluate : 0.503 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 283 ASP Chi-restraints excluded: chain E residue 285 SER Chi-restraints excluded: chain F residue 311 LYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 7 optimal weight: 2.9990 chunk 0 optimal weight: 5.9990 chunk 2 optimal weight: 0.6980 chunk 16 optimal weight: 5.9990 chunk 12 optimal weight: 0.9980 chunk 9 optimal weight: 0.9990 chunk 5 optimal weight: 2.9990 chunk 10 optimal weight: 2.9990 chunk 8 optimal weight: 0.0980 chunk 24 optimal weight: 0.4980 chunk 28 optimal weight: 2.9990 overall best weight: 0.6582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 299 HIS ** 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 = 0.4557 r_free = 0.4557 target = 0.167907 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.4414 r_free = 0.4414 target = 0.156203 restraints weight = 7933.420| |-----------------------------------------------------------------------------| r_work (start): 0.4416 rms_B_bonded: 1.93 r_work: 0.4332 rms_B_bonded: 2.01 restraints_weight: 0.5000 r_work: 0.4240 rms_B_bonded: 3.57 restraints_weight: 0.2500 r_work (final): 0.4240 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8785 moved from start: 0.5054 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.022 2454 Z= 0.121 Angle : 0.509 6.303 3282 Z= 0.251 Chirality : 0.054 0.136 396 Planarity : 0.002 0.011 408 Dihedral : 4.697 13.415 330 Min Nonbonded Distance : 2.337 Molprobity Statistics. All-atom Clashscore : 1.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.57 % Favored : 98.43 % Rotamer: Outliers : 0.68 % Allowed : 17.35 % Favored : 81.97 % 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: -1.60 (0.39), residues: 318 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.21 (0.30), residues: 318 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HIS B 299 TYR 0.001 0.000 TYR A 310 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 636 Ramachandran restraints generated. 318 Oldfield, 0 Emsley, 318 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 636 Ramachandran restraints generated. 318 Oldfield, 0 Emsley, 318 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 47 residues out of total 294 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 45 time to evaluate : 0.418 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 294 LYS cc_start: 0.8795 (ttpp) cc_final: 0.8217 (tttm) REVERT: C 295 ASP cc_start: 0.8546 (t70) cc_final: 0.8292 (t0) REVERT: E 285 SER cc_start: 0.9184 (OUTLIER) cc_final: 0.8913 (t) REVERT: E 311 LYS cc_start: 0.9064 (mtpp) cc_final: 0.8832 (mtmm) outliers start: 2 outliers final: 1 residues processed: 45 average time/residue: 2.8926 time to fit residues: 133.0342 Evaluate side-chains 42 residues out of total 294 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 40 time to evaluate : 0.423 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 283 ASP Chi-restraints excluded: chain E residue 285 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 26 optimal weight: 4.9990 chunk 11 optimal weight: 0.9980 chunk 13 optimal weight: 0.7980 chunk 20 optimal weight: 5.9990 chunk 14 optimal weight: 0.0470 chunk 6 optimal weight: 5.9990 chunk 7 optimal weight: 0.9990 chunk 3 optimal weight: 0.6980 chunk 27 optimal weight: 2.9990 chunk 5 optimal weight: 1.9990 chunk 8 optimal weight: 0.0060 overall best weight: 0.5094 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 327 ASN C 327 ASN ** E 299 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4577 r_free = 0.4577 target = 0.169947 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.4437 r_free = 0.4437 target = 0.158280 restraints weight = 7911.271| |-----------------------------------------------------------------------------| r_work (start): 0.4436 rms_B_bonded: 1.92 r_work: 0.4357 rms_B_bonded: 2.00 restraints_weight: 0.5000 r_work: 0.4264 rms_B_bonded: 3.56 restraints_weight: 0.2500 r_work (final): 0.4264 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8774 moved from start: 0.5132 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.020 2454 Z= 0.125 Angle : 0.499 5.046 3282 Z= 0.245 Chirality : 0.054 0.133 396 Planarity : 0.002 0.013 408 Dihedral : 4.602 13.284 330 Min Nonbonded Distance : 2.374 Molprobity Statistics. All-atom Clashscore : 1.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.20 % Favored : 97.80 % Rotamer: Outliers : 0.34 % Allowed : 18.37 % Favored : 81.29 % 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: -1.58 (0.39), residues: 318 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.20 (0.30), residues: 318 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HIS C 299 TYR 0.001 0.000 TYR A 310 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 636 Ramachandran restraints generated. 318 Oldfield, 0 Emsley, 318 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 636 Ramachandran restraints generated. 318 Oldfield, 0 Emsley, 318 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 46 residues out of total 294 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 45 time to evaluate : 0.411 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 295 ASP cc_start: 0.8554 (t70) cc_final: 0.8314 (t0) REVERT: E 285 SER cc_start: 0.9176 (p) cc_final: 0.8914 (t) REVERT: E 311 LYS cc_start: 0.9062 (mtpp) cc_final: 0.8832 (mtmm) outliers start: 1 outliers final: 1 residues processed: 45 average time/residue: 2.5264 time to fit residues: 116.3883 Evaluate side-chains 42 residues out of total 294 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 41 time to evaluate : 0.449 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 283 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 30 random chunks: chunk 6 optimal weight: 4.9990 chunk 16 optimal weight: 4.9990 chunk 8 optimal weight: 1.9990 chunk 26 optimal weight: 0.9980 chunk 0 optimal weight: 5.9990 chunk 21 optimal weight: 2.9990 chunk 12 optimal weight: 2.9990 chunk 17 optimal weight: 4.9990 chunk 9 optimal weight: 2.9990 chunk 2 optimal weight: 0.5980 chunk 24 optimal weight: 2.9990 overall best weight: 1.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 299 HIS ** 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 = 0.4511 r_free = 0.4511 target = 0.163959 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.4365 r_free = 0.4365 target = 0.152228 restraints weight = 8176.067| |-----------------------------------------------------------------------------| r_work (start): 0.4369 rms_B_bonded: 1.95 r_work: 0.4283 rms_B_bonded: 2.04 restraints_weight: 0.5000 r_work: 0.4187 rms_B_bonded: 3.61 restraints_weight: 0.2500 r_work (final): 0.4187 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8808 moved from start: 0.5157 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.023 2454 Z= 0.214 Angle : 0.544 6.206 3282 Z= 0.270 Chirality : 0.055 0.145 396 Planarity : 0.002 0.009 408 Dihedral : 4.695 13.403 330 Min Nonbonded Distance : 2.371 Molprobity Statistics. All-atom Clashscore : 1.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.14 % Favored : 96.86 % Rotamer: Outliers : 0.34 % Allowed : 18.71 % Favored : 80.95 % 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: -1.58 (0.39), residues: 318 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.20 (0.30), residues: 318 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HIS B 299 TYR 0.001 0.000 TYR E 310 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5265.10 seconds wall clock time: 94 minutes 5.73 seconds (5645.73 seconds total)