Starting phenix.real_space_refine on Wed Jul 23 20:47:32 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8jtw_36654/07_2025/8jtw_36654.cif Found real_map, /net/cci-nas-00/data/ceres_data/8jtw_36654/07_2025/8jtw_36654.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.23 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8jtw_36654/07_2025/8jtw_36654.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8jtw_36654/07_2025/8jtw_36654.map" model { file = "/net/cci-nas-00/data/ceres_data/8jtw_36654/07_2025/8jtw_36654.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8jtw_36654/07_2025/8jtw_36654.cif" } resolution = 3.23 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= -0.004 sd= 0.179 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 34 5.16 5 C 2793 2.51 5 N 705 2.21 5 O 750 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 3 residue(s): 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5711/modules/chem_data/mon_lib" Total number of atoms: 4282 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 3370 Number of conformers: 1 Conformer: "" Number of residues, atoms: 448, 3370 Classifications: {'peptide': 448} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 22, 'TRANS': 425} Chain breaks: 1 Unresolved non-hydrogen bonds: 77 Unresolved non-hydrogen angles: 99 Unresolved non-hydrogen dihedrals: 59 Unresolved non-hydrogen chiralities: 11 Planarities with less than four sites: {'PHE:plan': 1, 'GLU:plan': 2, 'HIS:plan': 1, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 38 Chain: "B" Number of atoms: 912 Number of conformers: 1 Conformer: "" Number of residues, atoms: 118, 912 Classifications: {'peptide': 118} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 3, 'TRANS': 114} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Time building chain proxies: 2.97, per 1000 atoms: 0.69 Number of scatterers: 4282 At special positions: 0 Unit cell: (60.2, 79.98, 125.56, 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 34 16.00 O 750 8.00 N 705 7.00 C 2793 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS A 50 " - pdb=" SG CYS A 121 " distance=2.03 Simple disulfide: pdb=" SG CYS A 62 " - pdb=" SG CYS A 102 " distance=2.03 Simple disulfide: pdb=" SG CYS A 88 " - pdb=" SG CYS A 142 " distance=2.03 Simple disulfide: pdb=" SG CYS B 22 " - pdb=" SG CYS B 95 " distance=2.03 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: 0.93 Conformation dependent library (CDL) restraints added in 499.3 milliseconds 1120 Ramachandran restraints generated. 560 Oldfield, 0 Emsley, 560 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1024 Finding SS restraints... Secondary structure from input PDB file: 24 helices and 3 sheets defined 62.2% alpha, 6.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.40 Creating SS restraints... Processing helix chain 'A' and resid 21 through 38 removed outlier: 4.263A pdb=" N LEU A 25 " --> pdb=" O ALA A 21 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ALA A 33 " --> pdb=" O SER A 29 " (cutoff:3.500A) Proline residue: A 34 - end of helix Processing helix chain 'A' and resid 38 through 43 removed outlier: 3.572A pdb=" N GLY A 43 " --> pdb=" O ILE A 39 " (cutoff:3.500A) Processing helix chain 'A' and resid 54 through 62 removed outlier: 4.021A pdb=" N LEU A 58 " --> pdb=" O GLY A 54 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N CYS A 62 " --> pdb=" O LEU A 58 " (cutoff:3.500A) Processing helix chain 'A' and resid 68 through 72 Processing helix chain 'A' and resid 104 through 110 Processing helix chain 'A' and resid 133 through 139 Processing helix chain 'A' and resid 141 through 147 removed outlier: 4.788A pdb=" N TRP A 146 " --> pdb=" O ALA A 143 " (cutoff:3.500A) Processing helix chain 'A' and resid 148 through 164 removed outlier: 4.192A pdb=" N GLN A 152 " --> pdb=" O LEU A 148 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU A 155 " --> pdb=" O PHE A 151 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N LEU A 164 " --> pdb=" O LEU A 160 " (cutoff:3.500A) Processing helix chain 'A' and resid 165 through 173 removed outlier: 3.777A pdb=" N PHE A 169 " --> pdb=" O GLY A 165 " (cutoff:3.500A) Processing helix chain 'A' and resid 174 through 195 removed outlier: 3.537A pdb=" N CYS A 178 " --> pdb=" O GLY A 174 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU A 179 " --> pdb=" O ARG A 175 " (cutoff:3.500A) removed outlier: 3.963A pdb=" N LEU A 180 " --> pdb=" O LYS A 176 " (cutoff:3.500A) Processing helix chain 'A' and resid 198 through 228 removed outlier: 3.595A pdb=" N MET A 202 " --> pdb=" O ASN A 198 " (cutoff:3.500A) Processing helix chain 'A' and resid 232 through 258 removed outlier: 3.519A pdb=" N LEU A 251 " --> pdb=" O GLY A 247 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N THR A 252 " --> pdb=" O LEU A 248 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLY A 253 " --> pdb=" O VAL A 249 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ALA A 257 " --> pdb=" O GLY A 253 " (cutoff:3.500A) Processing helix chain 'A' and resid 260 through 277 Proline residue: A 271 - end of helix Processing helix chain 'A' and resid 333 through 339 removed outlier: 3.740A pdb=" N LEU A 337 " --> pdb=" O PHE A 334 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N PHE A 338 " --> pdb=" O ALA A 335 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ARG A 339 " --> pdb=" O ASP A 336 " (cutoff:3.500A) Processing helix chain 'A' and resid 343 through 372 removed outlier: 3.598A pdb=" N THR A 347 " --> pdb=" O LEU A 343 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N PHE A 348 " --> pdb=" O ARG A 344 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ILE A 349 " --> pdb=" O LYS A 345 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLN A 362 " --> pdb=" O SER A 358 " (cutoff:3.500A) Processing helix chain 'A' and resid 374 through 386 Processing helix chain 'A' and resid 387 through 396 removed outlier: 4.009A pdb=" N PHE A 391 " --> pdb=" O ILE A 387 " (cutoff:3.500A) Processing helix chain 'A' and resid 402 through 422 removed outlier: 3.991A pdb=" N MET A 406 " --> pdb=" O ARG A 402 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N GLY A 414 " --> pdb=" O ASN A 410 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ALA A 415 " --> pdb=" O LEU A 411 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ALA A 416 " --> pdb=" O LEU A 412 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N CYS A 417 " --> pdb=" O ALA A 413 " (cutoff:3.500A) Processing helix chain 'A' and resid 428 through 457 removed outlier: 3.627A pdb=" N ILE A 433 " --> pdb=" O TRP A 429 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLN A 447 " --> pdb=" O THR A 443 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N MET A 448 " --> pdb=" O ILE A 444 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ILE A 449 " --> pdb=" O ALA A 445 " (cutoff:3.500A) Processing helix chain 'A' and resid 461 through 487 removed outlier: 4.096A pdb=" N SER A 470 " --> pdb=" O VAL A 466 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ILE A 475 " --> pdb=" O SER A 471 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N GLY A 476 " --> pdb=" O LEU A 472 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ILE A 479 " --> pdb=" O ILE A 475 " (cutoff:3.500A) Proline residue: A 481 - end of helix Processing helix chain 'A' and resid 493 through 508 removed outlier: 3.603A pdb=" N ILE A 497 " --> pdb=" O ALA A 493 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLY A 508 " --> pdb=" O LEU A 504 " (cutoff:3.500A) Processing helix chain 'A' and resid 509 through 513 Processing helix chain 'B' and resid 27 through 32 removed outlier: 3.588A pdb=" N TYR B 31 " --> pdb=" O THR B 27 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N GLU B 32 " --> pdb=" O ILE B 28 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 27 through 32' Processing helix chain 'B' and resid 61 through 64 removed outlier: 3.692A pdb=" N LYS B 64 " --> pdb=" O ASP B 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 61 through 64' Processing sheet with id=AA1, first strand: chain 'A' and resid 48 through 50 removed outlier: 3.507A pdb=" N HIS A 49 " --> pdb=" O VAL A 126 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 5 through 7 removed outlier: 3.622A pdb=" N MET B 82 " --> pdb=" O LEU B 18 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 58 through 59 removed outlier: 3.996A pdb=" N ASN B 58 " --> pdb=" O THR B 50 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N VAL B 48 " --> pdb=" O TRP B 36 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N TRP B 36 " --> pdb=" O VAL B 48 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N THR B 50 " --> pdb=" O MET B 34 " (cutoff:3.500A) removed outlier: 7.510A pdb=" N MET B 34 " --> pdb=" O THR B 50 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ALA B 91 " --> pdb=" O VAL B 118 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VAL B 118 " --> pdb=" O ALA B 91 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N THR B 116 " --> pdb=" O TYR B 93 " (cutoff:3.500A) 230 hydrogen bonds defined for protein. 660 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: 1.02 Time building geometry restraints manager: 1.14 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 1344 1.34 - 1.46: 1056 1.46 - 1.58: 1938 1.58 - 1.69: 0 1.69 - 1.81: 51 Bond restraints: 4389 Sorted by residual: bond pdb=" C VAL A 74 " pdb=" O VAL A 74 " ideal model delta sigma weight residual 1.247 1.230 0.017 1.23e-02 6.61e+03 1.90e+00 bond pdb=" CA LEU A 77 " pdb=" C LEU A 77 " ideal model delta sigma weight residual 1.532 1.515 0.017 1.41e-02 5.03e+03 1.49e+00 bond pdb=" CA THR A 45 " pdb=" CB THR A 45 " ideal model delta sigma weight residual 1.530 1.543 -0.013 1.58e-02 4.01e+03 6.50e-01 bond pdb=" N GLY A 78 " pdb=" CA GLY A 78 " ideal model delta sigma weight residual 1.443 1.453 -0.011 1.37e-02 5.33e+03 6.17e-01 bond pdb=" C VAL A 74 " pdb=" N PRO A 75 " ideal model delta sigma weight residual 1.332 1.341 -0.010 1.30e-02 5.92e+03 5.60e-01 ... (remaining 4384 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.98: 5900 1.98 - 3.95: 67 3.95 - 5.93: 15 5.93 - 7.91: 0 7.91 - 9.88: 1 Bond angle restraints: 5983 Sorted by residual: angle pdb=" C LEU A 456 " pdb=" N TYR A 457 " pdb=" CA TYR A 457 " ideal model delta sigma weight residual 122.15 112.27 9.88 3.47e+00 8.31e-02 8.11e+00 angle pdb=" CA VAL A 74 " pdb=" C VAL A 74 " pdb=" N PRO A 75 " ideal model delta sigma weight residual 119.37 116.83 2.54 1.13e+00 7.83e-01 5.07e+00 angle pdb=" N ILE A 387 " pdb=" CA ILE A 387 " pdb=" C ILE A 387 " ideal model delta sigma weight residual 108.88 113.56 -4.68 2.16e+00 2.14e-01 4.69e+00 angle pdb=" CA THR A 45 " pdb=" CB THR A 45 " pdb=" CG2 THR A 45 " ideal model delta sigma weight residual 110.50 114.15 -3.65 1.70e+00 3.46e-01 4.61e+00 angle pdb=" N PRO A 79 " pdb=" CA PRO A 79 " pdb=" C PRO A 79 " ideal model delta sigma weight residual 113.47 110.41 3.06 1.43e+00 4.89e-01 4.58e+00 ... (remaining 5978 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.65: 2298 16.65 - 33.30: 193 33.30 - 49.96: 42 49.96 - 66.61: 6 66.61 - 83.26: 3 Dihedral angle restraints: 2542 sinusoidal: 932 harmonic: 1610 Sorted by residual: dihedral pdb=" CB CYS A 50 " pdb=" SG CYS A 50 " pdb=" SG CYS A 121 " pdb=" CB CYS A 121 " ideal model delta sinusoidal sigma weight residual -86.00 -150.22 64.22 1 1.00e+01 1.00e-02 5.42e+01 dihedral pdb=" CB CYS A 88 " pdb=" SG CYS A 88 " pdb=" SG CYS A 142 " pdb=" CB CYS A 142 " ideal model delta sinusoidal sigma weight residual 93.00 156.81 -63.81 1 1.00e+01 1.00e-02 5.36e+01 dihedral pdb=" CA VAL A 461 " pdb=" C VAL A 461 " pdb=" N ARG A 462 " pdb=" CA ARG A 462 " ideal model delta harmonic sigma weight residual -180.00 -163.63 -16.37 0 5.00e+00 4.00e-02 1.07e+01 ... (remaining 2539 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.034: 459 0.034 - 0.068: 167 0.068 - 0.102: 41 0.102 - 0.136: 19 0.136 - 0.170: 1 Chirality restraints: 687 Sorted by residual: chirality pdb=" CB THR A 45 " pdb=" CA THR A 45 " pdb=" OG1 THR A 45 " pdb=" CG2 THR A 45 " both_signs ideal model delta sigma weight residual False 2.55 2.38 0.17 2.00e-01 2.50e+01 7.24e-01 chirality pdb=" CA THR A 45 " pdb=" N THR A 45 " pdb=" C THR A 45 " pdb=" CB THR A 45 " both_signs ideal model delta sigma weight residual False 2.53 2.39 0.13 2.00e-01 2.50e+01 4.53e-01 chirality pdb=" CA ILE B 51 " pdb=" N ILE B 51 " pdb=" C ILE B 51 " pdb=" CB ILE B 51 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.13 2.00e-01 2.50e+01 4.37e-01 ... (remaining 684 not shown) Planarity restraints: 751 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA PHE A 460 " -0.009 2.00e-02 2.50e+03 1.83e-02 3.35e+00 pdb=" C PHE A 460 " 0.032 2.00e-02 2.50e+03 pdb=" O PHE A 460 " -0.012 2.00e-02 2.50e+03 pdb=" N VAL A 461 " -0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA VAL A 461 " 0.008 2.00e-02 2.50e+03 1.61e-02 2.58e+00 pdb=" C VAL A 461 " -0.028 2.00e-02 2.50e+03 pdb=" O VAL A 461 " 0.011 2.00e-02 2.50e+03 pdb=" N ARG A 462 " 0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ILE A 387 " -0.017 5.00e-02 4.00e+02 2.58e-02 1.07e+00 pdb=" N PRO A 388 " 0.045 5.00e-02 4.00e+02 pdb=" CA PRO A 388 " -0.013 5.00e-02 4.00e+02 pdb=" CD PRO A 388 " -0.015 5.00e-02 4.00e+02 ... (remaining 748 not shown) Histogram of nonbonded interaction distances: 2.31 - 2.83: 1276 2.83 - 3.35: 3838 3.35 - 3.86: 6280 3.86 - 4.38: 6620 4.38 - 4.90: 12477 Nonbonded interactions: 30491 Sorted by model distance: nonbonded pdb=" O GLY A 476 " pdb=" OG1 THR A 480 " model vdw 2.309 3.040 nonbonded pdb=" OH TYR B 37 " pdb=" O TRP B 106 " model vdw 2.329 3.040 nonbonded pdb=" NH1 ARG B 66 " pdb=" O SER B 84 " model vdw 2.424 3.120 nonbonded pdb=" O VAL A 185 " pdb=" OG SER A 189 " model vdw 2.437 3.040 nonbonded pdb=" OD1 ASP B 72 " pdb=" N ASN B 73 " model vdw 2.442 3.120 ... (remaining 30486 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.010 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: 0.160 Check model and map are aligned: 0.030 Set scattering table: 0.040 Process input model: 13.640 Find NCS groups from input model: 0.040 Set up NCS constraints: 0.010 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.710 Set ADP refinement strategy: 0.010 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 17.660 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7221 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 : 0.002 0.027 4393 Z= 0.120 Angle : 0.556 9.884 5991 Z= 0.291 Chirality : 0.040 0.170 687 Planarity : 0.003 0.026 751 Dihedral : 13.050 83.260 1506 Min Nonbonded Distance : 2.309 Molprobity Statistics. All-atom Clashscore : 2.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.29 % Favored : 95.71 % Rotamer: Outliers : 0.00 % Allowed : 0.23 % Favored : 99.77 % 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: 0.14 (0.37), residues: 560 helix: 1.12 (0.31), residues: 318 sheet: 0.81 (0.90), residues: 37 loop : -1.73 (0.42), residues: 205 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 261 HIS 0.002 0.001 HIS A 49 PHE 0.015 0.001 PHE A 275 TYR 0.010 0.001 TYR A 457 ARG 0.004 0.000 ARG A 339 Details of bonding type rmsd hydrogen bonds : bond 0.19999 ( 230) hydrogen bonds : angle 5.21117 ( 660) SS BOND : bond 0.00144 ( 4) SS BOND : angle 0.26242 ( 8) covalent geometry : bond 0.00227 ( 4389) covalent geometry : angle 0.55581 ( 5983) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1120 Ramachandran restraints generated. 560 Oldfield, 0 Emsley, 560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1120 Ramachandran restraints generated. 560 Oldfield, 0 Emsley, 560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 50 residues out of total 464 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 50 time to evaluate : 0.400 Fit side-chains revert: symmetry clash REVERT: A 368 MET cc_start: 0.6794 (tmm) cc_final: 0.6575 (ttp) outliers start: 0 outliers final: 0 residues processed: 50 average time/residue: 0.1591 time to fit residues: 10.4142 Evaluate side-chains 48 residues out of total 464 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 48 time to evaluate : 0.471 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 55 random chunks: chunk 46 optimal weight: 2.9990 chunk 41 optimal weight: 0.0770 chunk 23 optimal weight: 2.9990 chunk 14 optimal weight: 7.9990 chunk 28 optimal weight: 0.7980 chunk 22 optimal weight: 0.9990 chunk 43 optimal weight: 0.7980 chunk 16 optimal weight: 0.5980 chunk 26 optimal weight: 3.9990 chunk 32 optimal weight: 0.6980 chunk 49 optimal weight: 0.0980 overall best weight: 0.4538 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 453 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4421 r_free = 0.4421 target = 0.218642 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3965 r_free = 0.3965 target = 0.164676 restraints weight = 4565.613| |-----------------------------------------------------------------------------| r_work (start): 0.3921 rms_B_bonded: 2.46 r_work: 0.3691 rms_B_bonded: 3.23 restraints_weight: 0.5000 r_work (final): 0.3691 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7177 moved from start: 0.1004 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 4393 Z= 0.118 Angle : 0.528 10.990 5991 Z= 0.263 Chirality : 0.040 0.151 687 Planarity : 0.003 0.037 751 Dihedral : 3.738 14.610 610 Min Nonbonded Distance : 2.541 Molprobity Statistics. All-atom Clashscore : 3.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.75 % Favored : 96.25 % Rotamer: Outliers : 0.68 % Allowed : 4.32 % Favored : 95.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.50 (0.37), residues: 560 helix: 1.39 (0.30), residues: 319 sheet: 0.64 (0.69), residues: 51 loop : -1.63 (0.46), residues: 190 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 261 HIS 0.003 0.001 HIS A 49 PHE 0.014 0.001 PHE A 275 TYR 0.014 0.001 TYR A 457 ARG 0.003 0.000 ARG A 339 Details of bonding type rmsd hydrogen bonds : bond 0.04813 ( 230) hydrogen bonds : angle 4.09244 ( 660) SS BOND : bond 0.00094 ( 4) SS BOND : angle 0.36776 ( 8) covalent geometry : bond 0.00229 ( 4389) covalent geometry : angle 0.52802 ( 5983) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1120 Ramachandran restraints generated. 560 Oldfield, 0 Emsley, 560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1120 Ramachandran restraints generated. 560 Oldfield, 0 Emsley, 560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 57 residues out of total 464 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 54 time to evaluate : 0.414 Fit side-chains revert: symmetry clash outliers start: 3 outliers final: 2 residues processed: 55 average time/residue: 0.1649 time to fit residues: 11.7039 Evaluate side-chains 51 residues out of total 464 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 49 time to evaluate : 0.417 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 385 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 55 random chunks: chunk 51 optimal weight: 2.9990 chunk 9 optimal weight: 9.9990 chunk 11 optimal weight: 0.8980 chunk 43 optimal weight: 0.6980 chunk 47 optimal weight: 2.9990 chunk 13 optimal weight: 2.9990 chunk 28 optimal weight: 0.5980 chunk 20 optimal weight: 0.2980 chunk 32 optimal weight: 0.6980 chunk 26 optimal weight: 2.9990 chunk 37 optimal weight: 2.9990 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4388 r_free = 0.4388 target = 0.214881 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3927 r_free = 0.3927 target = 0.160558 restraints weight = 4522.579| |-----------------------------------------------------------------------------| r_work (start): 0.3879 rms_B_bonded: 2.40 r_work: 0.3651 rms_B_bonded: 3.20 restraints_weight: 0.5000 r_work (final): 0.3651 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7221 moved from start: 0.1304 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 4393 Z= 0.123 Angle : 0.524 10.357 5991 Z= 0.263 Chirality : 0.040 0.136 687 Planarity : 0.003 0.038 751 Dihedral : 3.761 15.421 610 Min Nonbonded Distance : 2.557 Molprobity Statistics. All-atom Clashscore : 3.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.29 % Favored : 95.71 % Rotamer: Outliers : 0.91 % Allowed : 7.73 % Favored : 91.36 % 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: 0.48 (0.37), residues: 560 helix: 1.48 (0.30), residues: 319 sheet: 0.15 (0.66), residues: 57 loop : -1.76 (0.46), residues: 184 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 261 HIS 0.003 0.001 HIS A 49 PHE 0.008 0.001 PHE A 275 TYR 0.011 0.001 TYR A 457 ARG 0.003 0.000 ARG A 339 Details of bonding type rmsd hydrogen bonds : bond 0.05172 ( 230) hydrogen bonds : angle 3.93018 ( 660) SS BOND : bond 0.00139 ( 4) SS BOND : angle 0.27020 ( 8) covalent geometry : bond 0.00257 ( 4389) covalent geometry : angle 0.52444 ( 5983) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1120 Ramachandran restraints generated. 560 Oldfield, 0 Emsley, 560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1120 Ramachandran restraints generated. 560 Oldfield, 0 Emsley, 560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 56 residues out of total 464 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 52 time to evaluate : 0.420 Fit side-chains outliers start: 4 outliers final: 3 residues processed: 54 average time/residue: 0.1728 time to fit residues: 11.8262 Evaluate side-chains 54 residues out of total 464 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 51 time to evaluate : 0.440 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 273 PHE Chi-restraints excluded: chain A residue 385 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 55 random chunks: chunk 49 optimal weight: 4.9990 chunk 45 optimal weight: 0.6980 chunk 23 optimal weight: 0.7980 chunk 41 optimal weight: 0.8980 chunk 43 optimal weight: 0.0980 chunk 18 optimal weight: 0.8980 chunk 31 optimal weight: 2.9990 chunk 22 optimal weight: 0.8980 chunk 15 optimal weight: 9.9990 chunk 24 optimal weight: 1.9990 chunk 39 optimal weight: 0.9990 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4379 r_free = 0.4379 target = 0.214020 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3920 r_free = 0.3920 target = 0.160110 restraints weight = 4465.944| |-----------------------------------------------------------------------------| r_work (start): 0.3880 rms_B_bonded: 2.35 r_work: 0.3635 rms_B_bonded: 3.30 restraints_weight: 0.5000 r_work (final): 0.3635 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7279 moved from start: 0.1477 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 4393 Z= 0.123 Angle : 0.528 9.864 5991 Z= 0.265 Chirality : 0.040 0.138 687 Planarity : 0.003 0.032 751 Dihedral : 3.762 15.562 610 Min Nonbonded Distance : 2.568 Molprobity Statistics. All-atom Clashscore : 3.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.82 % Favored : 95.18 % Rotamer: Outliers : 1.14 % Allowed : 10.00 % Favored : 88.86 % 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: 0.50 (0.37), residues: 560 helix: 1.57 (0.30), residues: 316 sheet: 0.09 (0.65), residues: 57 loop : -1.81 (0.46), residues: 187 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 261 HIS 0.003 0.001 HIS A 49 PHE 0.020 0.001 PHE A 460 TYR 0.011 0.001 TYR A 457 ARG 0.003 0.000 ARG A 339 Details of bonding type rmsd hydrogen bonds : bond 0.05062 ( 230) hydrogen bonds : angle 3.89684 ( 660) SS BOND : bond 0.00143 ( 4) SS BOND : angle 0.24451 ( 8) covalent geometry : bond 0.00258 ( 4389) covalent geometry : angle 0.52867 ( 5983) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1120 Ramachandran restraints generated. 560 Oldfield, 0 Emsley, 560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1120 Ramachandran restraints generated. 560 Oldfield, 0 Emsley, 560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 53 residues out of total 464 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 48 time to evaluate : 0.420 Fit side-chains REVERT: A 160 LEU cc_start: 0.6469 (tt) cc_final: 0.6265 (tp) outliers start: 5 outliers final: 4 residues processed: 51 average time/residue: 0.1866 time to fit residues: 12.0668 Evaluate side-chains 51 residues out of total 464 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 47 time to evaluate : 0.450 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 273 PHE Chi-restraints excluded: chain A residue 385 VAL Chi-restraints excluded: chain B residue 102 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 55 random chunks: chunk 5 optimal weight: 10.0000 chunk 34 optimal weight: 0.9990 chunk 46 optimal weight: 2.9990 chunk 9 optimal weight: 0.9980 chunk 37 optimal weight: 0.9990 chunk 20 optimal weight: 20.0000 chunk 2 optimal weight: 1.9990 chunk 23 optimal weight: 0.6980 chunk 43 optimal weight: 0.5980 chunk 13 optimal weight: 3.9990 chunk 19 optimal weight: 0.8980 overall best weight: 0.8382 ------------------------------------------------------------------------------- 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 = 0.4365 r_free = 0.4365 target = 0.212316 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3909 r_free = 0.3909 target = 0.159395 restraints weight = 4569.155| |-----------------------------------------------------------------------------| r_work (start): 0.3869 rms_B_bonded: 2.25 r_work: 0.3620 rms_B_bonded: 3.20 restraints_weight: 0.5000 r_work (final): 0.3620 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7338 moved from start: 0.1613 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 4393 Z= 0.135 Angle : 0.541 9.604 5991 Z= 0.273 Chirality : 0.041 0.141 687 Planarity : 0.003 0.030 751 Dihedral : 3.873 15.445 610 Min Nonbonded Distance : 2.579 Molprobity Statistics. All-atom Clashscore : 3.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.18 % Favored : 94.82 % Rotamer: Outliers : 1.14 % Allowed : 11.14 % Favored : 87.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.43 (0.37), residues: 560 helix: 1.50 (0.30), residues: 316 sheet: 0.07 (0.65), residues: 57 loop : -1.82 (0.45), residues: 187 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 261 HIS 0.003 0.001 HIS A 49 PHE 0.014 0.001 PHE A 460 TYR 0.011 0.001 TYR A 457 ARG 0.003 0.000 ARG A 339 Details of bonding type rmsd hydrogen bonds : bond 0.05542 ( 230) hydrogen bonds : angle 3.95676 ( 660) SS BOND : bond 0.00178 ( 4) SS BOND : angle 0.25050 ( 8) covalent geometry : bond 0.00292 ( 4389) covalent geometry : angle 0.54079 ( 5983) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1120 Ramachandran restraints generated. 560 Oldfield, 0 Emsley, 560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1120 Ramachandran restraints generated. 560 Oldfield, 0 Emsley, 560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 53 residues out of total 464 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 48 time to evaluate : 0.439 Fit side-chains outliers start: 5 outliers final: 4 residues processed: 52 average time/residue: 0.1899 time to fit residues: 12.5279 Evaluate side-chains 51 residues out of total 464 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 47 time to evaluate : 0.458 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 273 PHE Chi-restraints excluded: chain A residue 385 VAL Chi-restraints excluded: chain B residue 102 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 55 random chunks: chunk 51 optimal weight: 2.9990 chunk 39 optimal weight: 2.9990 chunk 0 optimal weight: 9.9990 chunk 31 optimal weight: 0.4980 chunk 50 optimal weight: 2.9990 chunk 14 optimal weight: 0.9980 chunk 36 optimal weight: 0.8980 chunk 25 optimal weight: 0.0870 chunk 20 optimal weight: 20.0000 chunk 22 optimal weight: 1.9990 chunk 28 optimal weight: 0.7980 overall best weight: 0.6558 ------------------------------------------------------------------------------- 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 = 0.4371 r_free = 0.4371 target = 0.213106 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3922 r_free = 0.3922 target = 0.160906 restraints weight = 4540.215| |-----------------------------------------------------------------------------| r_work (start): 0.3887 rms_B_bonded: 2.25 r_work: 0.3633 rms_B_bonded: 3.24 restraints_weight: 0.5000 r_work (final): 0.3633 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7357 moved from start: 0.1664 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 4393 Z= 0.121 Angle : 0.521 9.350 5991 Z= 0.264 Chirality : 0.040 0.140 687 Planarity : 0.003 0.027 751 Dihedral : 3.829 14.997 610 Min Nonbonded Distance : 2.582 Molprobity Statistics. All-atom Clashscore : 3.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.82 % Favored : 95.18 % Rotamer: Outliers : 1.14 % Allowed : 12.27 % Favored : 86.59 % 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: 0.54 (0.37), residues: 560 helix: 1.58 (0.30), residues: 316 sheet: 0.10 (0.65), residues: 57 loop : -1.75 (0.46), residues: 187 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 261 HIS 0.003 0.001 HIS A 49 PHE 0.013 0.001 PHE A 460 TYR 0.011 0.001 TYR A 457 ARG 0.003 0.000 ARG A 339 Details of bonding type rmsd hydrogen bonds : bond 0.04997 ( 230) hydrogen bonds : angle 3.88243 ( 660) SS BOND : bond 0.00157 ( 4) SS BOND : angle 0.22017 ( 8) covalent geometry : bond 0.00255 ( 4389) covalent geometry : angle 0.52177 ( 5983) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1120 Ramachandran restraints generated. 560 Oldfield, 0 Emsley, 560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1120 Ramachandran restraints generated. 560 Oldfield, 0 Emsley, 560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 52 residues out of total 464 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 47 time to evaluate : 0.466 Fit side-chains outliers start: 5 outliers final: 4 residues processed: 51 average time/residue: 0.1850 time to fit residues: 11.9530 Evaluate side-chains 51 residues out of total 464 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 47 time to evaluate : 0.429 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 273 PHE Chi-restraints excluded: chain A residue 385 VAL Chi-restraints excluded: chain B residue 102 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 55 random chunks: chunk 1 optimal weight: 0.9990 chunk 43 optimal weight: 0.7980 chunk 23 optimal weight: 0.5980 chunk 44 optimal weight: 4.9990 chunk 50 optimal weight: 0.9990 chunk 16 optimal weight: 1.9990 chunk 20 optimal weight: 20.0000 chunk 15 optimal weight: 6.9990 chunk 27 optimal weight: 1.9990 chunk 21 optimal weight: 1.9990 chunk 7 optimal weight: 0.9980 overall best weight: 0.8784 ------------------------------------------------------------------------------- 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 = 0.4301 r_free = 0.4301 target = 0.207985 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3807 r_free = 0.3807 target = 0.152722 restraints weight = 4470.074| |-----------------------------------------------------------------------------| r_work (start): 0.3766 rms_B_bonded: 2.31 r_work: 0.3530 rms_B_bonded: 3.21 restraints_weight: 0.5000 r_work (final): 0.3530 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7246 moved from start: 0.1782 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 4393 Z= 0.139 Angle : 0.546 8.914 5991 Z= 0.277 Chirality : 0.041 0.144 687 Planarity : 0.003 0.027 751 Dihedral : 3.919 15.810 610 Min Nonbonded Distance : 2.596 Molprobity Statistics. All-atom Clashscore : 3.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.54 % Favored : 94.46 % Rotamer: Outliers : 1.14 % Allowed : 12.95 % Favored : 85.91 % 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: 0.41 (0.37), residues: 560 helix: 1.61 (0.31), residues: 306 sheet: -0.13 (0.62), residues: 64 loop : -1.86 (0.45), residues: 190 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 261 HIS 0.003 0.001 HIS A 49 PHE 0.010 0.001 PHE A 460 TYR 0.011 0.001 TYR A 457 ARG 0.004 0.000 ARG A 339 Details of bonding type rmsd hydrogen bonds : bond 0.05619 ( 230) hydrogen bonds : angle 4.02006 ( 660) SS BOND : bond 0.00189 ( 4) SS BOND : angle 0.24807 ( 8) covalent geometry : bond 0.00304 ( 4389) covalent geometry : angle 0.54663 ( 5983) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1120 Ramachandran restraints generated. 560 Oldfield, 0 Emsley, 560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1120 Ramachandran restraints generated. 560 Oldfield, 0 Emsley, 560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 54 residues out of total 464 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 49 time to evaluate : 0.444 Fit side-chains outliers start: 5 outliers final: 5 residues processed: 52 average time/residue: 0.2042 time to fit residues: 13.2015 Evaluate side-chains 54 residues out of total 464 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 49 time to evaluate : 0.449 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 273 PHE Chi-restraints excluded: chain A residue 337 LEU Chi-restraints excluded: chain A residue 385 VAL Chi-restraints excluded: chain B residue 102 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 55 random chunks: chunk 19 optimal weight: 2.9990 chunk 50 optimal weight: 0.9990 chunk 22 optimal weight: 0.7980 chunk 51 optimal weight: 4.9990 chunk 5 optimal weight: 2.9990 chunk 14 optimal weight: 3.9990 chunk 6 optimal weight: 6.9990 chunk 23 optimal weight: 0.5980 chunk 11 optimal weight: 1.9990 chunk 30 optimal weight: 1.9990 chunk 16 optimal weight: 0.8980 overall best weight: 1.0584 ------------------------------------------------------------------------------- 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 = 0.4286 r_free = 0.4286 target = 0.206016 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3784 r_free = 0.3784 target = 0.150634 restraints weight = 4489.765| |-----------------------------------------------------------------------------| r_work (start): 0.3744 rms_B_bonded: 2.38 r_work: 0.3503 rms_B_bonded: 3.28 restraints_weight: 0.5000 r_work (final): 0.3503 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7293 moved from start: 0.1892 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 4393 Z= 0.152 Angle : 0.565 8.710 5991 Z= 0.287 Chirality : 0.042 0.148 687 Planarity : 0.004 0.030 751 Dihedral : 4.020 16.163 610 Min Nonbonded Distance : 2.602 Molprobity Statistics. All-atom Clashscore : 3.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.71 % Favored : 94.29 % Rotamer: Outliers : 1.36 % Allowed : 13.86 % Favored : 84.77 % 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: 0.27 (0.37), residues: 560 helix: 1.43 (0.30), residues: 311 sheet: -0.21 (0.61), residues: 64 loop : -1.87 (0.46), residues: 185 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 261 HIS 0.003 0.001 HIS A 49 PHE 0.008 0.001 PHE A 460 TYR 0.011 0.001 TYR A 457 ARG 0.004 0.000 ARG A 339 Details of bonding type rmsd hydrogen bonds : bond 0.06114 ( 230) hydrogen bonds : angle 4.13690 ( 660) SS BOND : bond 0.00221 ( 4) SS BOND : angle 0.27747 ( 8) covalent geometry : bond 0.00343 ( 4389) covalent geometry : angle 0.56495 ( 5983) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1120 Ramachandran restraints generated. 560 Oldfield, 0 Emsley, 560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1120 Ramachandran restraints generated. 560 Oldfield, 0 Emsley, 560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 54 residues out of total 464 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 48 time to evaluate : 0.470 Fit side-chains REVERT: A 275 PHE cc_start: 0.5626 (OUTLIER) cc_final: 0.5117 (m-10) REVERT: A 408 MET cc_start: 0.7462 (tpp) cc_final: 0.7213 (mmm) outliers start: 6 outliers final: 4 residues processed: 51 average time/residue: 0.1946 time to fit residues: 12.5442 Evaluate side-chains 53 residues out of total 464 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 48 time to evaluate : 0.428 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 28 LEU Chi-restraints excluded: chain A residue 273 PHE Chi-restraints excluded: chain A residue 275 PHE Chi-restraints excluded: chain A residue 385 VAL Chi-restraints excluded: chain B residue 102 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 55 random chunks: chunk 5 optimal weight: 0.0370 chunk 30 optimal weight: 0.9980 chunk 54 optimal weight: 2.9990 chunk 42 optimal weight: 2.9990 chunk 50 optimal weight: 0.6980 chunk 18 optimal weight: 1.9990 chunk 25 optimal weight: 0.6980 chunk 34 optimal weight: 4.9990 chunk 31 optimal weight: 0.0060 chunk 1 optimal weight: 0.6980 chunk 4 optimal weight: 6.9990 overall best weight: 0.4274 ------------------------------------------------------------------------------- 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 = 0.4334 r_free = 0.4334 target = 0.212236 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3860 r_free = 0.3860 target = 0.158584 restraints weight = 4575.929| |-----------------------------------------------------------------------------| r_work (start): 0.3821 rms_B_bonded: 2.29 r_work: 0.3583 rms_B_bonded: 3.24 restraints_weight: 0.5000 r_work (final): 0.3583 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7237 moved from start: 0.1825 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 4393 Z= 0.106 Angle : 0.502 9.405 5991 Z= 0.254 Chirality : 0.039 0.138 687 Planarity : 0.003 0.030 751 Dihedral : 3.756 13.396 610 Min Nonbonded Distance : 2.576 Molprobity Statistics. All-atom Clashscore : 3.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.64 % Favored : 95.36 % Rotamer: Outliers : 1.36 % Allowed : 13.86 % Favored : 84.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.56 (0.37), residues: 560 helix: 1.62 (0.31), residues: 317 sheet: -0.14 (0.62), residues: 64 loop : -1.76 (0.47), residues: 179 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 261 HIS 0.002 0.001 HIS A 49 PHE 0.013 0.001 PHE A 460 TYR 0.012 0.001 TYR A 457 ARG 0.004 0.000 ARG A 339 Details of bonding type rmsd hydrogen bonds : bond 0.04254 ( 230) hydrogen bonds : angle 3.83138 ( 660) SS BOND : bond 0.00140 ( 4) SS BOND : angle 0.20949 ( 8) covalent geometry : bond 0.00213 ( 4389) covalent geometry : angle 0.50260 ( 5983) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1120 Ramachandran restraints generated. 560 Oldfield, 0 Emsley, 560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1120 Ramachandran restraints generated. 560 Oldfield, 0 Emsley, 560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 56 residues out of total 464 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 50 time to evaluate : 0.452 Fit side-chains REVERT: A 275 PHE cc_start: 0.5700 (OUTLIER) cc_final: 0.5097 (m-10) REVERT: A 408 MET cc_start: 0.7530 (tpp) cc_final: 0.7167 (mmm) outliers start: 6 outliers final: 3 residues processed: 55 average time/residue: 0.2047 time to fit residues: 14.3636 Evaluate side-chains 53 residues out of total 464 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 49 time to evaluate : 0.449 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 273 PHE Chi-restraints excluded: chain A residue 275 PHE Chi-restraints excluded: chain A residue 385 VAL Chi-restraints excluded: chain B residue 102 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 55 random chunks: chunk 49 optimal weight: 0.9990 chunk 30 optimal weight: 0.9990 chunk 47 optimal weight: 0.0040 chunk 38 optimal weight: 0.6980 chunk 19 optimal weight: 2.9990 chunk 37 optimal weight: 0.9980 chunk 32 optimal weight: 0.0970 chunk 1 optimal weight: 2.9990 chunk 4 optimal weight: 8.9990 chunk 28 optimal weight: 0.6980 chunk 18 optimal weight: 0.9980 overall best weight: 0.4990 ------------------------------------------------------------------------------- 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 = 0.4328 r_free = 0.4328 target = 0.211461 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3852 r_free = 0.3852 target = 0.157622 restraints weight = 4396.924| |-----------------------------------------------------------------------------| r_work (start): 0.3804 rms_B_bonded: 2.29 r_work: 0.3566 rms_B_bonded: 3.25 restraints_weight: 0.5000 r_work (final): 0.3566 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7240 moved from start: 0.1850 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 4393 Z= 0.111 Angle : 0.518 8.990 5991 Z= 0.259 Chirality : 0.040 0.139 687 Planarity : 0.003 0.029 751 Dihedral : 3.728 14.016 610 Min Nonbonded Distance : 2.589 Molprobity Statistics. All-atom Clashscore : 3.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.18 % Favored : 94.82 % Rotamer: Outliers : 0.91 % Allowed : 14.77 % Favored : 84.32 % 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: 0.58 (0.37), residues: 560 helix: 1.64 (0.31), residues: 317 sheet: -0.12 (0.62), residues: 64 loop : -1.78 (0.47), residues: 179 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 261 HIS 0.003 0.001 HIS A 49 PHE 0.013 0.001 PHE A 460 TYR 0.011 0.001 TYR A 457 ARG 0.004 0.000 ARG A 339 Details of bonding type rmsd hydrogen bonds : bond 0.04454 ( 230) hydrogen bonds : angle 3.81510 ( 660) SS BOND : bond 0.00140 ( 4) SS BOND : angle 0.20653 ( 8) covalent geometry : bond 0.00229 ( 4389) covalent geometry : angle 0.51827 ( 5983) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1120 Ramachandran restraints generated. 560 Oldfield, 0 Emsley, 560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1120 Ramachandran restraints generated. 560 Oldfield, 0 Emsley, 560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 51 residues out of total 464 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 47 time to evaluate : 0.389 Fit side-chains revert: symmetry clash REVERT: A 275 PHE cc_start: 0.5709 (OUTLIER) cc_final: 0.5139 (m-10) REVERT: A 408 MET cc_start: 0.7551 (tpp) cc_final: 0.7219 (mmm) outliers start: 4 outliers final: 3 residues processed: 50 average time/residue: 0.1646 time to fit residues: 10.5326 Evaluate side-chains 51 residues out of total 464 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 47 time to evaluate : 0.387 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 273 PHE Chi-restraints excluded: chain A residue 275 PHE Chi-restraints excluded: chain A residue 385 VAL Chi-restraints excluded: chain B residue 102 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 55 random chunks: chunk 12 optimal weight: 0.0570 chunk 17 optimal weight: 2.9990 chunk 4 optimal weight: 5.9990 chunk 29 optimal weight: 0.9980 chunk 36 optimal weight: 0.8980 chunk 18 optimal weight: 0.9980 chunk 16 optimal weight: 0.9980 chunk 52 optimal weight: 10.0000 chunk 5 optimal weight: 0.8980 chunk 7 optimal weight: 20.0000 chunk 3 optimal weight: 4.9990 overall best weight: 0.7698 ------------------------------------------------------------------------------- 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 = 0.4308 r_free = 0.4308 target = 0.208833 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3824 r_free = 0.3824 target = 0.154638 restraints weight = 4493.833| |-----------------------------------------------------------------------------| r_work (start): 0.3776 rms_B_bonded: 2.26 r_work: 0.3540 rms_B_bonded: 3.20 restraints_weight: 0.5000 r_work (final): 0.3540 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7302 moved from start: 0.1899 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 4393 Z= 0.130 Angle : 0.541 8.697 5991 Z= 0.273 Chirality : 0.040 0.142 687 Planarity : 0.003 0.030 751 Dihedral : 3.850 15.008 610 Min Nonbonded Distance : 2.593 Molprobity Statistics. All-atom Clashscore : 3.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.54 % Favored : 94.46 % Rotamer: Outliers : 0.91 % Allowed : 14.77 % Favored : 84.32 % 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: 0.45 (0.37), residues: 560 helix: 1.54 (0.30), residues: 316 sheet: -0.12 (0.62), residues: 64 loop : -1.83 (0.46), residues: 180 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 261 HIS 0.003 0.001 HIS A 49 PHE 0.010 0.001 PHE A 460 TYR 0.011 0.001 TYR A 457 ARG 0.004 0.000 ARG A 339 Details of bonding type rmsd hydrogen bonds : bond 0.05251 ( 230) hydrogen bonds : angle 3.93683 ( 660) SS BOND : bond 0.00165 ( 4) SS BOND : angle 0.23468 ( 8) covalent geometry : bond 0.00283 ( 4389) covalent geometry : angle 0.54124 ( 5983) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2390.87 seconds wall clock time: 41 minutes 39.41 seconds (2499.41 seconds total)