Starting phenix.real_space_refine on Sat May 10 00:08:25 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9jcz_61378/05_2025/9jcz_61378.cif Found real_map, /net/cci-nas-00/data/ceres_data/9jcz_61378/05_2025/9jcz_61378.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.64 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9jcz_61378/05_2025/9jcz_61378.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9jcz_61378/05_2025/9jcz_61378.map" model { file = "/net/cci-nas-00/data/ceres_data/9jcz_61378/05_2025/9jcz_61378.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9jcz_61378/05_2025/9jcz_61378.cif" } resolution = 2.64 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.001 sd= 0.091 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: 6 Type Number sf(0) Gaussians S 33 5.16 5 Cl 1 4.86 5 Na 2 4.78 5 C 2945 2.51 5 N 638 2.21 5 O 745 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 12 residue(s): 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 4364 Number of models: 1 Model: "" Number of chains: 2 Chain: "A" Number of atoms: 4170 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 525, 4164 Classifications: {'peptide': 525} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 24, 'TRANS': 500} Chain breaks: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 8 Conformer: "B" Number of residues, atoms: 525, 4164 Classifications: {'peptide': 525} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 24, 'TRANS': 500} Chain breaks: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 8 bond proxies already assigned to first conformer: 4293 Chain: "A" Number of atoms: 194 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 194 Unusual residues: {' CL': 1, ' NA': 2, 'NAG': 3, 'TAU': 1, 'Y01': 4} Classifications: {'undetermined': 11, 'water': 2} Link IDs: {None: 12} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" N ASER A 301 " occ=0.50 ... (10 atoms not shown) pdb=" OG BSER A 301 " occ=0.50 Time building chain proxies: 5.28, per 1000 atoms: 1.21 Number of scatterers: 4364 At special positions: 0 Unit cell: (73.628, 68.968, 85.744, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Cl 1 17.00 S 33 16.00 Na 2 11.00 O 745 8.00 N 638 7.00 C 2945 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS A 162 " - pdb=" SG CYS A 171 " 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 Links applied NAG-ASN " NAG A 701 " - " ASN A 179 " " NAG A 702 " - " ASN A 190 " " NAG A 710 " - " ASN A 163 " Time building additional restraints: 1.29 Conformation dependent library (CDL) restraints added in 939.4 milliseconds 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 958 Finding SS restraints... Secondary structure from input PDB file: 29 helices and 0 sheets defined 79.0% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.46 Creating SS restraints... Processing helix chain 'A' and resid 46 through 58 removed outlier: 3.876A pdb=" N PHE A 50 " --> pdb=" O SER A 46 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N GLY A 56 " --> pdb=" O LEU A 52 " (cutoff:3.500A) Processing helix chain 'A' and resid 60 through 65 removed outlier: 3.848A pdb=" N VAL A 64 " --> pdb=" O GLY A 60 " (cutoff:3.500A) Processing helix chain 'A' and resid 65 through 74 removed outlier: 4.025A pdb=" N TYR A 69 " --> pdb=" O TRP A 65 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ASN A 74 " --> pdb=" O LEU A 70 " (cutoff:3.500A) Processing helix chain 'A' and resid 76 through 78 No H-bonds generated for 'chain 'A' and resid 76 through 78' Processing helix chain 'A' and resid 79 through 106 removed outlier: 6.348A pdb=" N LEU A 92 " --> pdb=" O PHE A 88 " (cutoff:3.500A) Proline residue: A 93 - end of helix Processing helix chain 'A' and resid 111 through 117 removed outlier: 3.654A pdb=" N LYS A 115 " --> pdb=" O THR A 111 " (cutoff:3.500A) Processing helix chain 'A' and resid 122 through 152 removed outlier: 3.862A pdb=" N VAL A 136 " --> pdb=" O SER A 132 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N TYR A 137 " --> pdb=" O LEU A 133 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N VAL A 140 " --> pdb=" O VAL A 136 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N ILE A 141 " --> pdb=" O TYR A 137 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N LEU A 142 " --> pdb=" O TYR A 138 " (cutoff:3.500A) Processing helix chain 'A' and resid 173 through 177 Processing helix chain 'A' and resid 193 through 202 Processing helix chain 'A' and resid 217 through 237 Processing helix chain 'A' and resid 244 through 267 removed outlier: 4.166A pdb=" N PHE A 248 " --> pdb=" O LYS A 244 " (cutoff:3.500A) Proline residue: A 253 - end of helix Processing helix chain 'A' and resid 269 through 279 removed outlier: 3.810A pdb=" N GLY A 273 " --> pdb=" O GLY A 269 " (cutoff:3.500A) Processing helix chain 'A' and resid 282 through 286 Processing helix chain 'A' and resid 287 through 302 removed outlier: 4.101A pdb=" N TRP A 291 " --> pdb=" O ASP A 287 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE A 298 " --> pdb=" O ALA A 294 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N PHE A 299 " --> pdb=" O GLY A 295 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N TYR A 302 " --> pdb=" O ILE A 298 " (cutoff:3.500A) Processing helix chain 'A' and resid 307 through 314 removed outlier: 3.836A pdb=" N SER A 311 " --> pdb=" O GLY A 307 " (cutoff:3.500A) Processing helix chain 'A' and resid 321 through 356 removed outlier: 4.302A pdb=" N ASP A 325 " --> pdb=" O ASN A 321 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ALA A 343 " --> pdb=" O VAL A 339 " (cutoff:3.500A) Processing helix chain 'A' and resid 358 through 362 removed outlier: 3.507A pdb=" N ASP A 361 " --> pdb=" O ASP A 358 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL A 362 " --> pdb=" O ILE A 359 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 358 through 362' Processing helix chain 'A' and resid 369 through 381 Proline residue: A 375 - end of helix removed outlier: 3.604A pdb=" N THR A 379 " --> pdb=" O PRO A 375 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N MET A 380 " --> pdb=" O LYS A 376 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N MET A 381 " --> pdb=" O ALA A 377 " (cutoff:3.500A) Processing helix chain 'A' and resid 383 through 418 removed outlier: 3.602A pdb=" N TRP A 387 " --> pdb=" O LEU A 383 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N SER A 402 " --> pdb=" O LEU A 398 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LEU A 417 " --> pdb=" O SER A 413 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N TYR A 418 " --> pdb=" O LEU A 414 " (cutoff:3.500A) Processing helix chain 'A' and resid 425 through 444 Processing helix chain 'A' and resid 445 through 447 No H-bonds generated for 'chain 'A' and resid 445 through 447' Processing helix chain 'A' and resid 450 through 462 removed outlier: 4.278A pdb=" N VAL A 454 " --> pdb=" O GLY A 450 " (cutoff:3.500A) Processing helix chain 'A' and resid 465 through 482 removed outlier: 3.638A pdb=" N VAL A 478 " --> pdb=" O PHE A 474 " (cutoff:3.500A) Processing helix chain 'A' and resid 484 through 497 removed outlier: 3.607A pdb=" N LEU A 488 " --> pdb=" O GLY A 484 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N TYR A 489 " --> pdb=" O GLY A 485 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ASP A 490 " --> pdb=" O ASP A 486 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLY A 491 " --> pdb=" O ASN A 487 " (cutoff:3.500A) Processing helix chain 'A' and resid 504 through 510 Processing helix chain 'A' and resid 510 through 526 Processing helix chain 'A' and resid 531 through 535 Processing helix chain 'A' and resid 539 through 555 removed outlier: 3.860A pdb=" N SER A 553 " --> pdb=" O LEU A 549 " (cutoff:3.500A) Processing helix chain 'A' and resid 555 through 567 260 hydrogen bonds defined for protein. 762 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: 1.10 Time building geometry restraints manager: 1.50 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 653 1.32 - 1.45: 1328 1.45 - 1.57: 2479 1.57 - 1.69: 0 1.69 - 1.81: 47 Bond restraints: 4507 Sorted by residual: bond pdb=" N ARG A 41 " pdb=" CA ARG A 41 " ideal model delta sigma weight residual 1.456 1.414 0.042 1.22e-02 6.72e+03 1.19e+01 bond pdb=" C1 NAG A 702 " pdb=" O5 NAG A 702 " ideal model delta sigma weight residual 1.406 1.471 -0.065 2.00e-02 2.50e+03 1.06e+01 bond pdb=" CAX Y01 A 707 " pdb=" OAF Y01 A 707 " ideal model delta sigma weight residual 1.247 1.308 -0.061 2.00e-02 2.50e+03 9.33e+00 bond pdb=" CAX Y01 A 708 " pdb=" OAH Y01 A 708 " ideal model delta sigma weight residual 1.248 1.308 -0.060 2.00e-02 2.50e+03 9.14e+00 bond pdb=" CAX Y01 A 706 " pdb=" OAF Y01 A 706 " ideal model delta sigma weight residual 1.247 1.307 -0.060 2.00e-02 2.50e+03 9.03e+00 ... (remaining 4502 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.54: 6128 3.54 - 7.08: 29 7.08 - 10.62: 7 10.62 - 14.16: 1 14.16 - 17.70: 1 Bond angle restraints: 6166 Sorted by residual: angle pdb=" O1 TAU A 711 " pdb=" S TAU A 711 " pdb=" O2 TAU A 711 " ideal model delta sigma weight residual 113.04 95.34 17.70 3.00e+00 1.11e-01 3.48e+01 angle pdb=" N VAL A 362 " pdb=" CA VAL A 362 " pdb=" C VAL A 362 " ideal model delta sigma weight residual 113.47 109.60 3.87 1.01e+00 9.80e-01 1.47e+01 angle pdb=" C2 TAU A 711 " pdb=" S TAU A 711 " pdb=" O2 TAU A 711 " ideal model delta sigma weight residual 105.35 116.37 -11.02 3.00e+00 1.11e-01 1.35e+01 angle pdb=" N ARG A 41 " pdb=" CA ARG A 41 " pdb=" CB ARG A 41 " ideal model delta sigma weight residual 109.85 104.57 5.28 1.49e+00 4.50e-01 1.26e+01 angle pdb=" C ASN A 167 " pdb=" N THR A 168 " pdb=" CA THR A 168 " ideal model delta sigma weight residual 120.68 125.66 -4.98 1.52e+00 4.33e-01 1.07e+01 ... (remaining 6161 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 25.02: 2643 25.02 - 50.05: 110 50.05 - 75.07: 16 75.07 - 100.10: 6 100.10 - 125.12: 4 Dihedral angle restraints: 2779 sinusoidal: 1264 harmonic: 1515 Sorted by residual: dihedral pdb=" C2 NAG A 702 " pdb=" C1 NAG A 702 " pdb=" O5 NAG A 702 " pdb=" C5 NAG A 702 " ideal model delta sinusoidal sigma weight residual -62.96 62.16 -125.12 1 3.00e+01 1.11e-03 1.68e+01 dihedral pdb=" CBC Y01 A 708 " pdb=" CAR Y01 A 708 " pdb=" CAT Y01 A 708 " pdb=" CBH Y01 A 708 " ideal model delta sinusoidal sigma weight residual -57.13 63.88 -121.01 1 3.00e+01 1.11e-03 1.62e+01 dihedral pdb=" CAT Y01 A 708 " pdb=" CAR Y01 A 708 " pdb=" CBC Y01 A 708 " pdb=" OAW Y01 A 708 " ideal model delta sinusoidal sigma weight residual 178.96 68.04 110.92 1 3.00e+01 1.11e-03 1.45e+01 ... (remaining 2776 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.056: 588 0.056 - 0.111: 95 0.111 - 0.167: 9 0.167 - 0.223: 1 0.223 - 0.278: 1 Chirality restraints: 694 Sorted by residual: chirality pdb=" CA ASP A 401 " pdb=" N ASP A 401 " pdb=" C ASP A 401 " pdb=" CB ASP A 401 " both_signs ideal model delta sigma weight residual False 2.51 2.23 0.28 2.00e-01 2.50e+01 1.94e+00 chirality pdb=" CBB Y01 A 709 " pdb=" CAC Y01 A 709 " pdb=" CAO Y01 A 709 " pdb=" CBE Y01 A 709 " both_signs ideal model delta sigma weight residual False 2.58 2.41 0.17 2.00e-01 2.50e+01 7.26e-01 chirality pdb=" CA LEU A 400 " pdb=" N LEU A 400 " pdb=" C LEU A 400 " pdb=" CB LEU A 400 " both_signs ideal model delta sigma weight residual False 2.51 2.35 0.16 2.00e-01 2.50e+01 6.53e-01 ... (remaining 691 not shown) Planarity restraints: 728 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ASER A 301 " -0.015 2.00e-02 2.50e+03 3.03e-02 9.17e+00 pdb=" C ASER A 301 " 0.052 2.00e-02 2.50e+03 pdb=" O ASER A 301 " -0.020 2.00e-02 2.50e+03 pdb=" N TYR A 302 " -0.018 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA BSER A 301 " 0.014 2.00e-02 2.50e+03 2.79e-02 7.80e+00 pdb=" C BSER A 301 " -0.048 2.00e-02 2.50e+03 pdb=" O BSER A 301 " 0.018 2.00e-02 2.50e+03 pdb=" N TYR A 302 " 0.016 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THR A 296 " -0.012 2.00e-02 2.50e+03 2.34e-02 5.47e+00 pdb=" C THR A 296 " 0.040 2.00e-02 2.50e+03 pdb=" O THR A 296 " -0.015 2.00e-02 2.50e+03 pdb=" N GLN A 297 " -0.014 2.00e-02 2.50e+03 ... (remaining 725 not shown) Histogram of nonbonded interaction distances: 1.90 - 2.50: 26 2.50 - 3.10: 3153 3.10 - 3.70: 6470 3.70 - 4.30: 9447 4.30 - 4.90: 16023 Nonbonded interactions: 35119 Sorted by model distance: nonbonded pdb=" O VAL A 59 " pdb="NA NA A 703 " model vdw 1.897 2.470 nonbonded pdb=" OD1 ASN A 63 " pdb="NA NA A 704 " model vdw 1.931 2.470 nonbonded pdb=" OG ASER A 301 " pdb="NA NA A 704 " model vdw 1.947 2.470 nonbonded pdb=" OD1 ASP A 401 " pdb="NA NA A 703 " model vdw 1.955 2.470 nonbonded pdb=" O GLY A 56 " pdb="NA NA A 703 " model vdw 1.964 2.470 ... (remaining 35114 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.980 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.150 Check model and map are aligned: 0.030 Set scattering table: 0.040 Process input model: 17.560 Find NCS groups from input model: 0.050 Set up NCS constraints: 0.030 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:10.910 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 29.760 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7195 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 4511 Z= 0.230 Angle : 0.751 17.702 6177 Z= 0.380 Chirality : 0.042 0.278 694 Planarity : 0.004 0.042 725 Dihedral : 14.872 125.121 1818 Min Nonbonded Distance : 1.897 Molprobity Statistics. All-atom Clashscore : 5.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.88 % Favored : 97.12 % Rotamer: Outliers : 0.00 % Allowed : 0.67 % Favored : 99.33 % 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: 0.88 (0.38), residues: 524 helix: 1.45 (0.29), residues: 347 sheet: None (None), residues: 0 loop : -1.17 (0.46), residues: 177 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A 166 HIS 0.001 0.000 HIS A 161 PHE 0.012 0.001 PHE A 391 TYR 0.012 0.001 TYR A 527 ARG 0.004 0.001 ARG A 41 Details of bonding type rmsd link_NAG-ASN : bond 0.00385 ( 3) link_NAG-ASN : angle 0.98462 ( 9) hydrogen bonds : bond 0.14296 ( 260) hydrogen bonds : angle 5.08528 ( 762) SS BOND : bond 0.00166 ( 1) SS BOND : angle 0.99631 ( 2) covalent geometry : bond 0.00430 ( 4507) covalent geometry : angle 0.75017 ( 6166) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 66 residues out of total 448 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 66 time to evaluate : 0.462 Fit side-chains REVERT: A 353 GLN cc_start: 0.7185 (tm-30) cc_final: 0.6867 (tm-30) outliers start: 0 outliers final: 0 residues processed: 66 average time/residue: 0.8745 time to fit residues: 60.8315 Evaluate side-chains 48 residues out of total 448 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 48 time to evaluate : 0.454 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 43 optimal weight: 1.9990 chunk 39 optimal weight: 3.9990 chunk 21 optimal weight: 2.9990 chunk 13 optimal weight: 0.5980 chunk 26 optimal weight: 0.7980 chunk 40 optimal weight: 0.5980 chunk 15 optimal weight: 6.9990 chunk 24 optimal weight: 9.9990 chunk 30 optimal weight: 2.9990 chunk 47 optimal weight: 0.6980 chunk 14 optimal weight: 3.9990 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 403 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4077 r_free = 0.4077 target = 0.161023 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3713 r_free = 0.3713 target = 0.128329 restraints weight = 14173.190| |-----------------------------------------------------------------------------| r_work (start): 0.3686 rms_B_bonded: 3.37 r_work: 0.3539 rms_B_bonded: 4.02 restraints_weight: 0.5000 r_work (final): 0.3539 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3550 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3550 r_free = 0.3550 target_work(ls_wunit_k1) = 0.115 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3549 r_free = 0.3549 target_work(ls_wunit_k1) = 0.115 | | occupancies: max = 1.00 min = 0.38 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3549 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7314 moved from start: 0.1290 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 4511 Z= 0.138 Angle : 0.630 13.531 6177 Z= 0.309 Chirality : 0.042 0.190 694 Planarity : 0.005 0.043 725 Dihedral : 12.042 112.230 919 Min Nonbonded Distance : 2.208 Molprobity Statistics. All-atom Clashscore : 5.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.26 % Favored : 96.74 % Rotamer: Outliers : 0.89 % Allowed : 10.74 % Favored : 88.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.99 (0.38), residues: 524 helix: 1.61 (0.29), residues: 352 sheet: None (None), residues: 0 loop : -1.40 (0.46), residues: 172 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A 166 HIS 0.001 0.001 HIS A 212 PHE 0.029 0.002 PHE A 50 TYR 0.015 0.001 TYR A 489 ARG 0.006 0.001 ARG A 324 Details of bonding type rmsd link_NAG-ASN : bond 0.00267 ( 3) link_NAG-ASN : angle 1.56196 ( 9) hydrogen bonds : bond 0.04854 ( 260) hydrogen bonds : angle 4.38744 ( 762) SS BOND : bond 0.00338 ( 1) SS BOND : angle 1.36066 ( 2) covalent geometry : bond 0.00314 ( 4507) covalent geometry : angle 0.62740 ( 6166) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 52 residues out of total 448 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 48 time to evaluate : 0.451 Fit side-chains REVERT: A 353 GLN cc_start: 0.7237 (tm-30) cc_final: 0.6818 (tm-30) REVERT: A 394 MET cc_start: 0.8505 (ttp) cc_final: 0.8258 (ttp) outliers start: 4 outliers final: 2 residues processed: 51 average time/residue: 0.9853 time to fit residues: 52.8169 Evaluate side-chains 46 residues out of total 448 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 44 time to evaluate : 0.478 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 111 THR Chi-restraints excluded: chain A residue 519 CYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 46 optimal weight: 0.6980 chunk 49 optimal weight: 0.0040 chunk 31 optimal weight: 2.9990 chunk 43 optimal weight: 0.7980 chunk 9 optimal weight: 3.9990 chunk 23 optimal weight: 2.9990 chunk 1 optimal weight: 7.9990 chunk 18 optimal weight: 2.9990 chunk 22 optimal weight: 0.9980 chunk 37 optimal weight: 5.9990 chunk 8 optimal weight: 0.8980 overall best weight: 0.6792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 297 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4081 r_free = 0.4081 target = 0.161571 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3740 r_free = 0.3740 target = 0.130827 restraints weight = 8676.638| |-----------------------------------------------------------------------------| r_work (start): 0.3723 rms_B_bonded: 2.63 r_work: 0.3594 rms_B_bonded: 3.35 restraints_weight: 0.5000 r_work (final): 0.3594 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3608 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3608 r_free = 0.3608 target_work(ls_wunit_k1) = 0.119 | | occupancies: max = 1.00 min = 0.38 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3608 r_free = 0.3608 target_work(ls_wunit_k1) = 0.119 | | occupancies: max = 1.00 min = 0.36 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3608 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7280 moved from start: 0.1465 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 4511 Z= 0.125 Angle : 0.604 11.637 6177 Z= 0.293 Chirality : 0.042 0.188 694 Planarity : 0.004 0.047 725 Dihedral : 10.221 105.539 919 Min Nonbonded Distance : 2.236 Molprobity Statistics. All-atom Clashscore : 5.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.50 % Favored : 97.50 % Rotamer: Outliers : 0.67 % Allowed : 12.75 % Favored : 86.58 % 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: 1.04 (0.38), residues: 524 helix: 1.59 (0.29), residues: 360 sheet: None (None), residues: 0 loop : -1.36 (0.47), residues: 164 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP A 166 HIS 0.002 0.001 HIS A 164 PHE 0.023 0.002 PHE A 391 TYR 0.011 0.001 TYR A 489 ARG 0.008 0.001 ARG A 324 Details of bonding type rmsd link_NAG-ASN : bond 0.00322 ( 3) link_NAG-ASN : angle 1.46619 ( 9) hydrogen bonds : bond 0.04285 ( 260) hydrogen bonds : angle 4.25810 ( 762) SS BOND : bond 0.00380 ( 1) SS BOND : angle 1.07795 ( 2) covalent geometry : bond 0.00275 ( 4507) covalent geometry : angle 0.60208 ( 6166) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 49 residues out of total 448 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 46 time to evaluate : 0.359 Fit side-chains REVERT: A 353 GLN cc_start: 0.7244 (tm-30) cc_final: 0.6803 (tm-30) REVERT: A 394 MET cc_start: 0.8532 (ttp) cc_final: 0.8269 (ttp) outliers start: 3 outliers final: 2 residues processed: 48 average time/residue: 0.8082 time to fit residues: 41.1207 Evaluate side-chains 44 residues out of total 448 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 42 time to evaluate : 0.427 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 111 THR Chi-restraints excluded: chain A residue 519 CYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 25 optimal weight: 2.9990 chunk 0 optimal weight: 10.0000 chunk 6 optimal weight: 0.5980 chunk 9 optimal weight: 3.9990 chunk 2 optimal weight: 0.9980 chunk 12 optimal weight: 0.0980 chunk 1 optimal weight: 1.9990 chunk 19 optimal weight: 0.8980 chunk 10 optimal weight: 1.9990 chunk 26 optimal weight: 2.9990 chunk 14 optimal weight: 1.9990 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 297 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4046 r_free = 0.4046 target = 0.158523 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3696 r_free = 0.3696 target = 0.127495 restraints weight = 9635.000| |-----------------------------------------------------------------------------| r_work (start): 0.3679 rms_B_bonded: 2.75 r_work: 0.3546 rms_B_bonded: 3.47 restraints_weight: 0.5000 r_work (final): 0.3546 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3558 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3558 r_free = 0.3558 target_work(ls_wunit_k1) = 0.115 | | occupancies: max = 1.00 min = 0.36 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3558 r_free = 0.3558 target_work(ls_wunit_k1) = 0.115 | | occupancies: max = 1.00 min = 0.34 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3558 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7324 moved from start: 0.1693 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 4511 Z= 0.133 Angle : 0.601 10.556 6177 Z= 0.295 Chirality : 0.042 0.195 694 Planarity : 0.005 0.049 725 Dihedral : 9.862 103.728 919 Min Nonbonded Distance : 2.208 Molprobity Statistics. All-atom Clashscore : 5.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.07 % Favored : 96.93 % Rotamer: Outliers : 1.57 % Allowed : 12.98 % Favored : 85.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.02 (0.38), residues: 524 helix: 1.63 (0.28), residues: 355 sheet: None (None), residues: 0 loop : -1.42 (0.46), residues: 169 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP A 166 HIS 0.002 0.001 HIS A 212 PHE 0.028 0.002 PHE A 434 TYR 0.012 0.001 TYR A 489 ARG 0.009 0.001 ARG A 324 Details of bonding type rmsd link_NAG-ASN : bond 0.00274 ( 3) link_NAG-ASN : angle 1.51843 ( 9) hydrogen bonds : bond 0.04677 ( 260) hydrogen bonds : angle 4.30621 ( 762) SS BOND : bond 0.00415 ( 1) SS BOND : angle 1.28024 ( 2) covalent geometry : bond 0.00300 ( 4507) covalent geometry : angle 0.59868 ( 6166) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 52 residues out of total 448 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 45 time to evaluate : 0.465 Fit side-chains outliers start: 7 outliers final: 2 residues processed: 50 average time/residue: 0.7864 time to fit residues: 41.7636 Evaluate side-chains 45 residues out of total 448 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 43 time to evaluate : 0.416 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 111 THR Chi-restraints excluded: chain A residue 519 CYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 50 optimal weight: 0.9980 chunk 0 optimal weight: 10.0000 chunk 45 optimal weight: 4.9990 chunk 27 optimal weight: 0.9980 chunk 10 optimal weight: 2.9990 chunk 12 optimal weight: 0.7980 chunk 49 optimal weight: 0.8980 chunk 5 optimal weight: 0.9980 chunk 19 optimal weight: 0.4980 chunk 18 optimal weight: 0.3980 chunk 14 optimal weight: 1.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- 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 = 0.4006 r_free = 0.4006 target = 0.156836 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3608 r_free = 0.3608 target = 0.123214 restraints weight = 11815.022| |-----------------------------------------------------------------------------| r_work (start): 0.3605 rms_B_bonded: 3.37 r_work: 0.3464 rms_B_bonded: 4.00 restraints_weight: 0.5000 r_work (final): 0.3464 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3469 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3469 r_free = 0.3469 target_work(ls_wunit_k1) = 0.112 | | occupancies: max = 1.00 min = 0.34 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3469 r_free = 0.3469 target_work(ls_wunit_k1) = 0.112 | | occupancies: max = 1.00 min = 0.29 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3469 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6995 moved from start: 0.1713 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 4511 Z= 0.119 Angle : 0.577 9.740 6177 Z= 0.283 Chirality : 0.042 0.196 694 Planarity : 0.004 0.050 725 Dihedral : 9.649 101.345 919 Min Nonbonded Distance : 2.234 Molprobity Statistics. All-atom Clashscore : 5.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.88 % Favored : 97.12 % Rotamer: Outliers : 0.89 % Allowed : 14.77 % Favored : 84.34 % 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: 1.08 (0.38), residues: 524 helix: 1.61 (0.28), residues: 361 sheet: None (None), residues: 0 loop : -1.35 (0.47), residues: 163 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP A 166 HIS 0.001 0.000 HIS A 161 PHE 0.026 0.002 PHE A 391 TYR 0.011 0.001 TYR A 69 ARG 0.009 0.001 ARG A 324 Details of bonding type rmsd link_NAG-ASN : bond 0.00275 ( 3) link_NAG-ASN : angle 1.52054 ( 9) hydrogen bonds : bond 0.04259 ( 260) hydrogen bonds : angle 4.24693 ( 762) SS BOND : bond 0.00356 ( 1) SS BOND : angle 1.20000 ( 2) covalent geometry : bond 0.00263 ( 4507) covalent geometry : angle 0.57440 ( 6166) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 49 residues out of total 448 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 45 time to evaluate : 0.450 Fit side-chains outliers start: 4 outliers final: 2 residues processed: 46 average time/residue: 0.7561 time to fit residues: 37.1535 Evaluate side-chains 44 residues out of total 448 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 42 time to evaluate : 0.454 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 111 THR Chi-restraints excluded: chain A residue 519 CYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 49 optimal weight: 0.9990 chunk 2 optimal weight: 1.9990 chunk 7 optimal weight: 4.9990 chunk 39 optimal weight: 2.9990 chunk 48 optimal weight: 4.9990 chunk 11 optimal weight: 0.0870 chunk 47 optimal weight: 0.9980 chunk 16 optimal weight: 0.0050 chunk 41 optimal weight: 0.8980 chunk 10 optimal weight: 0.7980 chunk 25 optimal weight: 0.7980 overall best weight: 0.5172 ------------------------------------------------------------------------------- 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 = 0.4026 r_free = 0.4026 target = 0.158624 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3627 r_free = 0.3627 target = 0.124408 restraints weight = 14263.712| |-----------------------------------------------------------------------------| r_work (start): 0.3621 rms_B_bonded: 3.67 r_work: 0.3473 rms_B_bonded: 4.28 restraints_weight: 0.5000 r_work (final): 0.3473 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3480 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3480 r_free = 0.3480 target_work(ls_wunit_k1) = 0.112 | | occupancies: max = 1.00 min = 0.29 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3480 r_free = 0.3480 target_work(ls_wunit_k1) = 0.112 | | occupancies: max = 1.00 min = 0.27 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3480 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6983 moved from start: 0.1817 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.035 4511 Z= 0.108 Angle : 0.556 9.089 6177 Z= 0.271 Chirality : 0.041 0.194 694 Planarity : 0.004 0.049 725 Dihedral : 9.481 98.867 919 Min Nonbonded Distance : 2.268 Molprobity Statistics. All-atom Clashscore : 5.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.07 % Favored : 96.93 % Rotamer: Outliers : 0.89 % Allowed : 15.21 % Favored : 83.89 % 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: 1.23 (0.38), residues: 524 helix: 1.81 (0.28), residues: 356 sheet: None (None), residues: 0 loop : -1.42 (0.46), residues: 168 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP A 166 HIS 0.001 0.000 HIS A 161 PHE 0.030 0.002 PHE A 434 TYR 0.012 0.001 TYR A 69 ARG 0.009 0.001 ARG A 324 Details of bonding type rmsd link_NAG-ASN : bond 0.00290 ( 3) link_NAG-ASN : angle 1.52902 ( 9) hydrogen bonds : bond 0.03894 ( 260) hydrogen bonds : angle 4.17473 ( 762) SS BOND : bond 0.00349 ( 1) SS BOND : angle 1.06687 ( 2) covalent geometry : bond 0.00234 ( 4507) covalent geometry : angle 0.55270 ( 6166) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 47 residues out of total 448 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 43 time to evaluate : 0.492 Fit side-chains REVERT: A 324 ARG cc_start: 0.6940 (ttp80) cc_final: 0.6432 (mmm160) REVERT: A 406 GLU cc_start: 0.6105 (OUTLIER) cc_final: 0.5901 (mm-30) outliers start: 4 outliers final: 3 residues processed: 45 average time/residue: 0.7945 time to fit residues: 38.0239 Evaluate side-chains 46 residues out of total 448 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 42 time to evaluate : 0.417 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 111 THR Chi-restraints excluded: chain A residue 176 MET Chi-restraints excluded: chain A residue 406 GLU Chi-restraints excluded: chain A residue 519 CYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 47 optimal weight: 0.8980 chunk 50 optimal weight: 6.9990 chunk 2 optimal weight: 1.9990 chunk 33 optimal weight: 0.4980 chunk 48 optimal weight: 0.0470 chunk 19 optimal weight: 6.9990 chunk 37 optimal weight: 1.9990 chunk 38 optimal weight: 1.9990 chunk 27 optimal weight: 4.9990 chunk 11 optimal weight: 0.0570 chunk 25 optimal weight: 0.5980 overall best weight: 0.4196 ------------------------------------------------------------------------------- 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 = 0.4037 r_free = 0.4037 target = 0.159840 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3638 r_free = 0.3638 target = 0.125293 restraints weight = 14178.690| |-----------------------------------------------------------------------------| r_work (start): 0.3634 rms_B_bonded: 3.73 r_work: 0.3485 rms_B_bonded: 4.34 restraints_weight: 0.5000 r_work (final): 0.3485 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3492 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3492 r_free = 0.3492 target_work(ls_wunit_k1) = 0.113 | | occupancies: max = 1.00 min = 0.27 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3492 r_free = 0.3492 target_work(ls_wunit_k1) = 0.113 | | occupancies: max = 1.00 min = 0.27 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3492 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6958 moved from start: 0.1860 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 4511 Z= 0.108 Angle : 0.560 9.091 6177 Z= 0.273 Chirality : 0.041 0.194 694 Planarity : 0.004 0.049 725 Dihedral : 9.391 97.145 919 Min Nonbonded Distance : 2.272 Molprobity Statistics. All-atom Clashscore : 5.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.69 % Favored : 97.31 % Rotamer: Outliers : 0.67 % Allowed : 15.44 % Favored : 83.89 % 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: 1.33 (0.38), residues: 524 helix: 1.91 (0.29), residues: 355 sheet: None (None), residues: 0 loop : -1.41 (0.46), residues: 169 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.001 TRP A 166 HIS 0.001 0.000 HIS A 212 PHE 0.024 0.002 PHE A 391 TYR 0.020 0.001 TYR A 527 ARG 0.008 0.001 ARG A 324 Details of bonding type rmsd link_NAG-ASN : bond 0.00276 ( 3) link_NAG-ASN : angle 1.55247 ( 9) hydrogen bonds : bond 0.03773 ( 260) hydrogen bonds : angle 4.12495 ( 762) SS BOND : bond 0.00313 ( 1) SS BOND : angle 0.99153 ( 2) covalent geometry : bond 0.00230 ( 4507) covalent geometry : angle 0.55707 ( 6166) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 47 residues out of total 448 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 44 time to evaluate : 0.477 Fit side-chains REVERT: A 324 ARG cc_start: 0.6931 (ttp80) cc_final: 0.6416 (mmm160) REVERT: A 394 MET cc_start: 0.8267 (ttp) cc_final: 0.8066 (ttp) outliers start: 3 outliers final: 2 residues processed: 46 average time/residue: 0.8608 time to fit residues: 42.0527 Evaluate side-chains 45 residues out of total 448 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 43 time to evaluate : 0.456 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 111 THR Chi-restraints excluded: chain A residue 261 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 19 optimal weight: 6.9990 chunk 21 optimal weight: 2.9990 chunk 37 optimal weight: 0.9990 chunk 24 optimal weight: 0.0670 chunk 28 optimal weight: 0.9990 chunk 18 optimal weight: 0.8980 chunk 45 optimal weight: 4.9990 chunk 13 optimal weight: 2.9990 chunk 29 optimal weight: 3.9990 chunk 30 optimal weight: 0.9990 chunk 5 optimal weight: 0.9990 overall best weight: 0.7924 ------------------------------------------------------------------------------- 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 = 0.4006 r_free = 0.4006 target = 0.156747 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3618 r_free = 0.3618 target = 0.123973 restraints weight = 9260.024| |-----------------------------------------------------------------------------| r_work (start): 0.3618 rms_B_bonded: 3.01 r_work: 0.3486 rms_B_bonded: 3.68 restraints_weight: 0.5000 r_work (final): 0.3486 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3491 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3491 r_free = 0.3491 target_work(ls_wunit_k1) = 0.113 | | occupancies: max = 1.00 min = 0.27 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3491 r_free = 0.3491 target_work(ls_wunit_k1) = 0.113 | | occupancies: max = 1.00 min = 0.27 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3491 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6997 moved from start: 0.1918 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 4511 Z= 0.125 Angle : 0.608 14.989 6177 Z= 0.291 Chirality : 0.042 0.198 694 Planarity : 0.004 0.050 725 Dihedral : 9.380 96.086 919 Min Nonbonded Distance : 2.205 Molprobity Statistics. All-atom Clashscore : 5.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.50 % Favored : 97.50 % Rotamer: Outliers : 1.34 % Allowed : 14.54 % Favored : 84.12 % 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: 1.23 (0.38), residues: 524 helix: 1.86 (0.28), residues: 355 sheet: None (None), residues: 0 loop : -1.52 (0.46), residues: 169 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.001 TRP A 166 HIS 0.002 0.001 HIS A 164 PHE 0.030 0.002 PHE A 434 TYR 0.011 0.001 TYR A 69 ARG 0.008 0.001 ARG A 324 Details of bonding type rmsd link_NAG-ASN : bond 0.00237 ( 3) link_NAG-ASN : angle 1.62299 ( 9) hydrogen bonds : bond 0.04287 ( 260) hydrogen bonds : angle 4.20545 ( 762) SS BOND : bond 0.00404 ( 1) SS BOND : angle 1.13722 ( 2) covalent geometry : bond 0.00282 ( 4507) covalent geometry : angle 0.60498 ( 6166) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 51 residues out of total 448 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 45 time to evaluate : 0.421 Fit side-chains outliers start: 6 outliers final: 3 residues processed: 48 average time/residue: 0.7564 time to fit residues: 38.6753 Evaluate side-chains 46 residues out of total 448 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 43 time to evaluate : 0.378 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 111 THR Chi-restraints excluded: chain A residue 261 LEU Chi-restraints excluded: chain A residue 519 CYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 7 optimal weight: 3.9990 chunk 26 optimal weight: 0.4980 chunk 51 optimal weight: 0.6980 chunk 27 optimal weight: 1.9990 chunk 21 optimal weight: 2.9990 chunk 28 optimal weight: 0.6980 chunk 40 optimal weight: 2.9990 chunk 23 optimal weight: 3.9990 chunk 37 optimal weight: 0.9990 chunk 43 optimal weight: 1.9990 chunk 1 optimal weight: 0.9990 overall best weight: 0.7784 ------------------------------------------------------------------------------- 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 = 0.4005 r_free = 0.4005 target = 0.156724 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3602 r_free = 0.3602 target = 0.122636 restraints weight = 13391.259| |-----------------------------------------------------------------------------| r_work (start): 0.3598 rms_B_bonded: 3.61 r_work: 0.3451 rms_B_bonded: 4.21 restraints_weight: 0.5000 r_work (final): 0.3451 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3457 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3457 r_free = 0.3457 target_work(ls_wunit_k1) = 0.111 | | occupancies: max = 1.00 min = 0.27 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3457 r_free = 0.3457 target_work(ls_wunit_k1) = 0.111 | | occupancies: max = 1.00 min = 0.23 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3457 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7003 moved from start: 0.1939 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 4511 Z= 0.125 Angle : 0.620 14.597 6177 Z= 0.297 Chirality : 0.043 0.203 694 Planarity : 0.004 0.050 725 Dihedral : 9.356 95.041 919 Min Nonbonded Distance : 2.226 Molprobity Statistics. All-atom Clashscore : 5.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.69 % Favored : 97.31 % Rotamer: Outliers : 0.67 % Allowed : 15.88 % Favored : 83.45 % 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: 1.22 (0.38), residues: 524 helix: 1.83 (0.28), residues: 356 sheet: None (None), residues: 0 loop : -1.48 (0.46), residues: 168 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.002 TRP A 166 HIS 0.001 0.001 HIS A 212 PHE 0.026 0.002 PHE A 391 TYR 0.020 0.001 TYR A 527 ARG 0.009 0.001 ARG A 324 Details of bonding type rmsd link_NAG-ASN : bond 0.00247 ( 3) link_NAG-ASN : angle 1.61212 ( 9) hydrogen bonds : bond 0.04247 ( 260) hydrogen bonds : angle 4.23401 ( 762) SS BOND : bond 0.00370 ( 1) SS BOND : angle 1.12443 ( 2) covalent geometry : bond 0.00281 ( 4507) covalent geometry : angle 0.61708 ( 6166) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 47 residues out of total 448 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 44 time to evaluate : 0.474 Fit side-chains REVERT: A 324 ARG cc_start: 0.6938 (ttp80) cc_final: 0.6446 (mmm160) outliers start: 3 outliers final: 3 residues processed: 46 average time/residue: 0.8036 time to fit residues: 39.4377 Evaluate side-chains 46 residues out of total 448 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 43 time to evaluate : 0.456 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 111 THR Chi-restraints excluded: chain A residue 261 LEU Chi-restraints excluded: chain A residue 519 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 25 optimal weight: 0.9980 chunk 13 optimal weight: 0.9980 chunk 17 optimal weight: 3.9990 chunk 44 optimal weight: 3.9990 chunk 18 optimal weight: 0.7980 chunk 14 optimal weight: 3.9990 chunk 9 optimal weight: 3.9990 chunk 0 optimal weight: 10.0000 chunk 43 optimal weight: 1.9990 chunk 49 optimal weight: 1.9990 chunk 26 optimal weight: 0.4980 overall best weight: 1.0582 ------------------------------------------------------------------------------- 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 = 0.3982 r_free = 0.3982 target = 0.154507 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3594 r_free = 0.3594 target = 0.121897 restraints weight = 10151.221| |-----------------------------------------------------------------------------| r_work (start): 0.3586 rms_B_bonded: 3.07 r_work: 0.3450 rms_B_bonded: 3.75 restraints_weight: 0.5000 r_work (final): 0.3450 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3455 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3455 r_free = 0.3455 target_work(ls_wunit_k1) = 0.111 | | occupancies: max = 1.00 min = 0.23 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3455 r_free = 0.3455 target_work(ls_wunit_k1) = 0.111 | | occupancies: max = 1.00 min = 0.22 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3455 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7035 moved from start: 0.2026 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 4511 Z= 0.141 Angle : 0.645 14.564 6177 Z= 0.310 Chirality : 0.044 0.205 694 Planarity : 0.005 0.050 725 Dihedral : 9.408 94.760 919 Min Nonbonded Distance : 2.186 Molprobity Statistics. All-atom Clashscore : 6.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.07 % Favored : 96.93 % Rotamer: Outliers : 0.67 % Allowed : 15.88 % Favored : 83.45 % 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: 1.09 (0.38), residues: 524 helix: 1.78 (0.28), residues: 354 sheet: None (None), residues: 0 loop : -1.63 (0.46), residues: 170 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.053 0.002 TRP A 166 HIS 0.002 0.001 HIS A 164 PHE 0.029 0.002 PHE A 434 TYR 0.012 0.001 TYR A 489 ARG 0.009 0.001 ARG A 324 Details of bonding type rmsd link_NAG-ASN : bond 0.00227 ( 3) link_NAG-ASN : angle 1.64690 ( 9) hydrogen bonds : bond 0.04755 ( 260) hydrogen bonds : angle 4.32531 ( 762) SS BOND : bond 0.00408 ( 1) SS BOND : angle 1.23803 ( 2) covalent geometry : bond 0.00326 ( 4507) covalent geometry : angle 0.64247 ( 6166) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1048 Ramachandran restraints generated. 524 Oldfield, 0 Emsley, 524 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 46 residues out of total 448 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 43 time to evaluate : 0.428 Fit side-chains outliers start: 3 outliers final: 3 residues processed: 45 average time/residue: 0.8127 time to fit residues: 38.8602 Evaluate side-chains 45 residues out of total 448 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 42 time to evaluate : 0.474 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 111 THR Chi-restraints excluded: chain A residue 261 LEU Chi-restraints excluded: chain A residue 519 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 52 random chunks: chunk 47 optimal weight: 0.9990 chunk 20 optimal weight: 9.9990 chunk 26 optimal weight: 0.8980 chunk 46 optimal weight: 0.9990 chunk 38 optimal weight: 0.0170 chunk 42 optimal weight: 0.9980 chunk 41 optimal weight: 0.7980 chunk 31 optimal weight: 0.9980 chunk 12 optimal weight: 4.9990 chunk 24 optimal weight: 0.0970 chunk 5 optimal weight: 0.8980 overall best weight: 0.5416 ------------------------------------------------------------------------------- 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 = 0.4017 r_free = 0.4017 target = 0.157857 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3616 r_free = 0.3616 target = 0.123532 restraints weight = 14287.219| |-----------------------------------------------------------------------------| r_work (start): 0.3612 rms_B_bonded: 3.71 r_work: 0.3462 rms_B_bonded: 4.31 restraints_weight: 0.5000 r_work (final): 0.3462 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3468 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3468 r_free = 0.3468 target_work(ls_wunit_k1) = 0.112 | | occupancies: max = 1.00 min = 0.22 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3468 r_free = 0.3468 target_work(ls_wunit_k1) = 0.112 | | occupancies: max = 1.00 min = 0.20 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3468 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6985 moved from start: 0.1969 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 4511 Z= 0.114 Angle : 0.610 14.434 6177 Z= 0.291 Chirality : 0.042 0.199 694 Planarity : 0.004 0.049 725 Dihedral : 9.207 92.164 919 Min Nonbonded Distance : 2.271 Molprobity Statistics. All-atom Clashscore : 6.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.30 % Favored : 97.70 % Rotamer: Outliers : 0.67 % Allowed : 15.88 % Favored : 83.45 % 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: 1.23 (0.38), residues: 524 helix: 1.87 (0.28), residues: 357 sheet: None (None), residues: 0 loop : -1.60 (0.46), residues: 167 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.057 0.002 TRP A 166 HIS 0.003 0.001 HIS A 164 PHE 0.024 0.002 PHE A 391 TYR 0.011 0.001 TYR A 69 ARG 0.009 0.001 ARG A 324 Details of bonding type rmsd link_NAG-ASN : bond 0.00267 ( 3) link_NAG-ASN : angle 1.66454 ( 9) hydrogen bonds : bond 0.03973 ( 260) hydrogen bonds : angle 4.19695 ( 762) SS BOND : bond 0.00383 ( 1) SS BOND : angle 0.96574 ( 2) covalent geometry : bond 0.00250 ( 4507) covalent geometry : angle 0.60671 ( 6166) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3127.23 seconds wall clock time: 54 minutes 35.05 seconds (3275.05 seconds total)