Starting phenix.real_space_refine on Fri Aug 22 16:30:40 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8wrs_37788/08_2025/8wrs_37788.cif Found real_map, /net/cci-nas-00/data/ceres_data/8wrs_37788/08_2025/8wrs_37788.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.93 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/8wrs_37788/08_2025/8wrs_37788.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8wrs_37788/08_2025/8wrs_37788.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8wrs_37788/08_2025/8wrs_37788.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8wrs_37788/08_2025/8wrs_37788.map" } resolution = 2.93 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.017 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 50 5.49 5 S 9 5.16 5 C 3596 2.51 5 N 1079 2.21 5 O 1207 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 2 residue(s): 0.00s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 5941 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 4901 Number of conformers: 1 Conformer: "" Number of residues, atoms: 614, 4901 Classifications: {'peptide': 614} Link IDs: {'PTRANS': 40, 'TRANS': 573} Chain breaks: 1 Chain: "B" Number of atoms: 545 Number of conformers: 1 Conformer: "" Number of residues, atoms: 26, 545 Classifications: {'RNA': 26} Modifications used: {'rna2p_pyr': 5, 'rna3p_pur': 9, 'rna3p_pyr': 12} Link IDs: {'rna2p': 5, 'rna3p': 20} Chain: "C" Number of atoms: 272 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 272 Classifications: {'DNA': 13} Link IDs: {'rna3p': 12} Chain: "D" Number of atoms: 223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 223 Classifications: {'DNA': 11} Link IDs: {'rna3p': 10} Time building chain proxies: 1.93, per 1000 atoms: 0.32 Number of scatterers: 5941 At special positions: 0 Unit cell: (86.46, 114.18, 89.1, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 9 16.00 P 50 15.00 O 1207 8.00 N 1079 7.00 C 3596 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 0.66 Conformation dependent library (CDL) restraints added in 277.2 milliseconds Enol-peptide restraints added in 953.7 nanoseconds 1220 Ramachandran restraints generated. 610 Oldfield, 0 Emsley, 610 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1142 Finding SS restraints... Secondary structure from input PDB file: 28 helices and 4 sheets defined 52.1% alpha, 10.1% beta 10 base pairs and 32 stacking pairs defined. Time for finding SS restraints: 0.71 Creating SS restraints... Processing helix chain 'A' and resid 13 through 17 Processing helix chain 'A' and resid 23 through 36 Processing helix chain 'A' and resid 39 through 47 removed outlier: 3.789A pdb=" N VAL A 43 " --> pdb=" O GLU A 39 " (cutoff:3.500A) Processing helix chain 'A' and resid 71 through 74 Processing helix chain 'A' and resid 75 through 89 Processing helix chain 'A' and resid 92 through 100 removed outlier: 4.322A pdb=" N GLU A 97 " --> pdb=" O ALA A 93 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N ALA A 98 " --> pdb=" O ALA A 94 " (cutoff:3.500A) Processing helix chain 'A' and resid 105 through 110 Processing helix chain 'A' and resid 125 through 168 removed outlier: 3.575A pdb=" N ILE A 144 " --> pdb=" O TYR A 140 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ALA A 167 " --> pdb=" O VAL A 163 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ASP A 168 " --> pdb=" O SER A 164 " (cutoff:3.500A) Processing helix chain 'A' and resid 201 through 205 Processing helix chain 'A' and resid 234 through 238 Processing helix chain 'A' and resid 266 through 270 Processing helix chain 'A' and resid 281 through 291 removed outlier: 3.824A pdb=" N LYS A 291 " --> pdb=" O GLU A 287 " (cutoff:3.500A) Processing helix chain 'A' and resid 309 through 319 removed outlier: 3.534A pdb=" N ARG A 319 " --> pdb=" O ALA A 315 " (cutoff:3.500A) Processing helix chain 'A' and resid 327 through 333 Processing helix chain 'A' and resid 367 through 381 removed outlier: 3.615A pdb=" N LYS A 371 " --> pdb=" O GLY A 367 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU A 372 " --> pdb=" O LYS A 368 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU A 374 " --> pdb=" O SER A 370 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N GLU A 380 " --> pdb=" O SER A 376 " (cutoff:3.500A) Processing helix chain 'A' and resid 422 through 451 removed outlier: 4.115A pdb=" N ASP A 428 " --> pdb=" O ASP A 424 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ALA A 435 " --> pdb=" O ARG A 431 " (cutoff:3.500A) Processing helix chain 'A' and resid 452 through 465 Processing helix chain 'A' and resid 466 through 471 Processing helix chain 'A' and resid 471 through 477 Processing helix chain 'A' and resid 482 through 490 removed outlier: 3.601A pdb=" N TRP A 485 " --> pdb=" O ASP A 482 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N GLU A 486 " --> pdb=" O LEU A 483 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N LYS A 487 " --> pdb=" O PRO A 484 " (cutoff:3.500A) removed outlier: 5.290A pdb=" N MET A 488 " --> pdb=" O TRP A 485 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N THR A 489 " --> pdb=" O GLU A 486 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N SER A 490 " --> pdb=" O LYS A 487 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 482 through 490' Processing helix chain 'A' and resid 494 through 501 Processing helix chain 'A' and resid 502 through 503 No H-bonds generated for 'chain 'A' and resid 502 through 503' Processing helix chain 'A' and resid 504 through 508 Processing helix chain 'A' and resid 527 through 536 Processing helix chain 'A' and resid 540 through 557 Processing helix chain 'A' and resid 560 through 588 removed outlier: 3.744A pdb=" N ARG A 566 " --> pdb=" O VAL A 562 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N THR A 569 " --> pdb=" O SER A 565 " (cutoff:3.500A) Processing helix chain 'A' and resid 627 through 637 Processing helix chain 'A' and resid 637 through 642 Processing sheet with id=AA1, first strand: chain 'A' and resid 198 through 199 removed outlier: 3.531A pdb=" N ILE A 347 " --> pdb=" O ASP A 342 " (cutoff:3.500A) removed outlier: 6.287A pdb=" N ILE A 65 " --> pdb=" O ASP A 308 " (cutoff:3.500A) removed outlier: 6.214A pdb=" N ASP A 308 " --> pdb=" O ILE A 65 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 365 through 366 removed outlier: 6.051A pdb=" N THR A 365 " --> pdb=" O GLU A 648 " (cutoff:3.500A) removed outlier: 8.346A pdb=" N ILE A 647 " --> pdb=" O ILE A 592 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N ILE A 594 " --> pdb=" O ILE A 647 " (cutoff:3.500A) removed outlier: 7.436A pdb=" N ALA A 649 " --> pdb=" O ILE A 594 " (cutoff:3.500A) removed outlier: 6.256A pdb=" N ILE A 596 " --> pdb=" O ALA A 649 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N GLY A 385 " --> pdb=" O ALA A 593 " (cutoff:3.500A) removed outlier: 7.559A pdb=" N VAL A 595 " --> pdb=" O GLY A 385 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N VAL A 387 " --> pdb=" O VAL A 595 " (cutoff:3.500A) removed outlier: 7.979A pdb=" N GLU A 597 " --> pdb=" O VAL A 387 " (cutoff:3.500A) removed outlier: 8.601A pdb=" N ILE A 389 " --> pdb=" O GLU A 597 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N GLY A 417 " --> pdb=" O PHE A 401 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N ARG A 403 " --> pdb=" O PRO A 415 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 406 through 407 Processing sheet with id=AA4, first strand: chain 'A' and resid 510 through 514 removed outlier: 3.661A pdb=" N GLU A 511 " --> pdb=" O VAL A 524 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL A 524 " --> pdb=" O GLU A 511 " (cutoff:3.500A) 229 hydrogen bonds defined for protein. 633 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 26 hydrogen bonds 48 hydrogen bond angles 0 basepair planarities 10 basepair parallelities 32 stacking parallelities Total time for adding SS restraints: 1.09 Time building geometry restraints manager: 0.77 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 1484 1.33 - 1.45: 1321 1.45 - 1.57: 3255 1.57 - 1.69: 97 1.69 - 1.81: 13 Bond restraints: 6170 Sorted by residual: bond pdb=" CA LEU A 483 " pdb=" C LEU A 483 " ideal model delta sigma weight residual 1.524 1.552 -0.028 1.26e-02 6.30e+03 4.99e+00 bond pdb=" C1' DT D 1 " pdb=" N1 DT D 1 " ideal model delta sigma weight residual 1.490 1.547 -0.057 3.00e-02 1.11e+03 3.64e+00 bond pdb=" CA ASP A 482 " pdb=" C ASP A 482 " ideal model delta sigma weight residual 1.523 1.537 -0.014 8.20e-03 1.49e+04 2.73e+00 bond pdb=" CA ASP A 342 " pdb=" CB ASP A 342 " ideal model delta sigma weight residual 1.526 1.550 -0.024 1.51e-02 4.39e+03 2.50e+00 bond pdb=" CG PRO A 227 " pdb=" CD PRO A 227 " ideal model delta sigma weight residual 1.503 1.548 -0.045 3.40e-02 8.65e+02 1.78e+00 ... (remaining 6165 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.97: 8370 1.97 - 3.95: 162 3.95 - 5.92: 25 5.92 - 7.90: 1 7.90 - 9.87: 1 Bond angle restraints: 8559 Sorted by residual: angle pdb=" C LEU A 483 " pdb=" N PRO A 484 " pdb=" CA PRO A 484 " ideal model delta sigma weight residual 119.84 114.99 4.85 1.25e+00 6.40e-01 1.51e+01 angle pdb=" N GLU A 553 " pdb=" CA GLU A 553 " pdb=" CB GLU A 553 " ideal model delta sigma weight residual 110.30 115.80 -5.50 1.54e+00 4.22e-01 1.28e+01 angle pdb=" C3' C B -8 " pdb=" O3' C B -8 " pdb=" P G B -7 " ideal model delta sigma weight residual 120.20 125.17 -4.97 1.50e+00 4.44e-01 1.10e+01 angle pdb=" N LEU A 483 " pdb=" CA LEU A 483 " pdb=" C LEU A 483 " ideal model delta sigma weight residual 109.81 116.97 -7.16 2.21e+00 2.05e-01 1.05e+01 angle pdb=" C TRP A 552 " pdb=" N GLU A 553 " pdb=" CA GLU A 553 " ideal model delta sigma weight residual 120.68 115.19 5.49 1.70e+00 3.46e-01 1.04e+01 ... (remaining 8554 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.50: 3538 35.50 - 71.00: 200 71.00 - 106.50: 16 106.50 - 142.00: 1 142.00 - 177.50: 2 Dihedral angle restraints: 3757 sinusoidal: 1987 harmonic: 1770 Sorted by residual: dihedral pdb=" O4' U B -9 " pdb=" C1' U B -9 " pdb=" N1 U B -9 " pdb=" C2 U B -9 " ideal model delta sinusoidal sigma weight residual 232.00 71.11 160.89 1 1.70e+01 3.46e-03 6.46e+01 dihedral pdb=" C4' DG D -8 " pdb=" C3' DG D -8 " pdb=" O3' DG D -8 " pdb=" P DG D -7 " ideal model delta sinusoidal sigma weight residual -140.00 37.50 -177.50 1 3.50e+01 8.16e-04 1.57e+01 dihedral pdb=" CA LEU A 109 " pdb=" C LEU A 109 " pdb=" N ASP A 110 " pdb=" CA ASP A 110 " ideal model delta harmonic sigma weight residual 180.00 161.62 18.38 0 5.00e+00 4.00e-02 1.35e+01 ... (remaining 3754 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.056: 806 0.056 - 0.112: 133 0.112 - 0.168: 18 0.168 - 0.224: 1 0.224 - 0.280: 2 Chirality restraints: 960 Sorted by residual: chirality pdb=" CA LEU A 483 " pdb=" N LEU A 483 " pdb=" C LEU A 483 " pdb=" CB LEU A 483 " both_signs ideal model delta sigma weight residual False 2.51 2.23 0.28 2.00e-01 2.50e+01 1.96e+00 chirality pdb=" CA GLU A 582 " pdb=" N GLU A 582 " pdb=" C GLU A 582 " pdb=" CB GLU A 582 " both_signs ideal model delta sigma weight residual False 2.51 2.26 0.25 2.00e-01 2.50e+01 1.55e+00 chirality pdb=" C3' C B -8 " pdb=" C4' C B -8 " pdb=" O3' C B -8 " pdb=" C2' C B -8 " both_signs ideal model delta sigma weight residual False -2.74 -2.57 -0.17 2.00e-01 2.50e+01 7.43e-01 ... (remaining 957 not shown) Planarity restraints: 922 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ALA A 226 " -0.077 5.00e-02 4.00e+02 1.16e-01 2.15e+01 pdb=" N PRO A 227 " 0.200 5.00e-02 4.00e+02 pdb=" CA PRO A 227 " -0.061 5.00e-02 4.00e+02 pdb=" CD PRO A 227 " -0.062 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL A 118 " -0.047 5.00e-02 4.00e+02 7.22e-02 8.33e+00 pdb=" N PRO A 119 " 0.125 5.00e-02 4.00e+02 pdb=" CA PRO A 119 " -0.038 5.00e-02 4.00e+02 pdb=" CD PRO A 119 " -0.039 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS A 273 " -0.041 5.00e-02 4.00e+02 6.16e-02 6.08e+00 pdb=" N PRO A 274 " 0.107 5.00e-02 4.00e+02 pdb=" CA PRO A 274 " -0.032 5.00e-02 4.00e+02 pdb=" CD PRO A 274 " -0.034 5.00e-02 4.00e+02 ... (remaining 919 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 816 2.75 - 3.29: 5562 3.29 - 3.83: 10224 3.83 - 4.36: 12033 4.36 - 4.90: 18953 Nonbonded interactions: 47588 Sorted by model distance: nonbonded pdb=" O2' U B -10 " pdb=" O2 U B -9 " model vdw 2.214 3.040 nonbonded pdb=" OD1 ASP A 428 " pdb=" NH2 ARG A 431 " model vdw 2.271 3.120 nonbonded pdb=" NH2 ARG A 433 " pdb=" O ARG A 625 " model vdw 2.290 3.120 nonbonded pdb=" NH1 ARG A 260 " pdb=" O6 G B -16 " model vdw 2.297 3.120 nonbonded pdb=" NZ LYS A 273 " pdb=" N7 G B -11 " model vdw 2.299 3.200 ... (remaining 47583 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: 3.610 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: 0.140 Check model and map are aligned: 0.010 Set scattering table: 0.010 Process input model: 8.070 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: 0.000 Load rotamer database and sin/cos tables:7.380 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 19.270 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7020 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 0.057 6170 Z= 0.192 Angle : 0.646 9.871 8559 Z= 0.345 Chirality : 0.043 0.280 960 Planarity : 0.007 0.116 922 Dihedral : 19.304 177.504 2615 Min Nonbonded Distance : 2.214 Molprobity Statistics. All-atom Clashscore : 8.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.41 % Favored : 94.59 % Rotamer: Outliers : 0.77 % Allowed : 0.58 % Favored : 98.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.62 (0.34), residues: 610 helix: 0.25 (0.32), residues: 278 sheet: -1.16 (0.57), residues: 69 loop : -0.78 (0.38), residues: 263 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG A 581 TYR 0.016 0.002 TYR A 578 PHE 0.008 0.001 PHE A 401 TRP 0.010 0.001 TRP A 304 HIS 0.007 0.001 HIS A 498 Details of bonding type rmsd covalent geometry : bond 0.00430 ( 6170) covalent geometry : angle 0.64574 ( 8559) hydrogen bonds : bond 0.18667 ( 255) hydrogen bonds : angle 6.84571 ( 681) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1220 Ramachandran restraints generated. 610 Oldfield, 0 Emsley, 610 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1220 Ramachandran restraints generated. 610 Oldfield, 0 Emsley, 610 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 86 residues out of total 521 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 82 time to evaluate : 0.217 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 12 LEU cc_start: 0.4593 (OUTLIER) cc_final: 0.4223 (pp) outliers start: 4 outliers final: 0 residues processed: 86 average time/residue: 0.8856 time to fit residues: 78.5933 Evaluate side-chains 68 residues out of total 521 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 67 time to evaluate : 0.209 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 12 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 65 random chunks: chunk 49 optimal weight: 0.0370 chunk 53 optimal weight: 0.9990 chunk 5 optimal weight: 0.4980 chunk 33 optimal weight: 0.6980 chunk 62 optimal weight: 0.9990 chunk 51 optimal weight: 10.0000 chunk 38 optimal weight: 0.9990 chunk 61 optimal weight: 0.9990 chunk 45 optimal weight: 4.9990 chunk 27 optimal weight: 1.9990 chunk 64 optimal weight: 0.9990 overall best weight: 0.6462 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 64 ASN A 269 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4140 r_free = 0.4140 target = 0.176494 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3682 r_free = 0.3682 target = 0.139030 restraints weight = 7934.546| |-----------------------------------------------------------------------------| r_work (start): 0.3675 rms_B_bonded: 1.68 r_work: 0.3452 rms_B_bonded: 2.73 restraints_weight: 0.5000 r_work: 0.3284 rms_B_bonded: 4.54 restraints_weight: 0.2500 r_work (final): 0.3284 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7529 moved from start: 0.1097 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.035 6170 Z= 0.202 Angle : 0.657 11.908 8559 Z= 0.336 Chirality : 0.043 0.198 960 Planarity : 0.007 0.083 922 Dihedral : 22.434 178.188 1357 Min Nonbonded Distance : 2.477 Molprobity Statistics. All-atom Clashscore : 7.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.57 % Favored : 94.43 % Rotamer: Outliers : 2.50 % Allowed : 10.17 % Favored : 87.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.28 (0.34), residues: 610 helix: 0.46 (0.31), residues: 276 sheet: -0.95 (0.56), residues: 70 loop : -0.51 (0.40), residues: 264 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG A 134 TYR 0.019 0.002 TYR A 432 PHE 0.013 0.001 PHE A 16 TRP 0.012 0.002 TRP A 304 HIS 0.018 0.002 HIS A 498 Details of bonding type rmsd covalent geometry : bond 0.00460 ( 6170) covalent geometry : angle 0.65724 ( 8559) hydrogen bonds : bond 0.04562 ( 255) hydrogen bonds : angle 5.02312 ( 681) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1220 Ramachandran restraints generated. 610 Oldfield, 0 Emsley, 610 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1220 Ramachandran restraints generated. 610 Oldfield, 0 Emsley, 610 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 85 residues out of total 521 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 72 time to evaluate : 0.161 Fit side-chains revert: symmetry clash REVERT: A 440 GLU cc_start: 0.6758 (tm-30) cc_final: 0.6377 (tm-30) outliers start: 13 outliers final: 5 residues processed: 78 average time/residue: 0.8222 time to fit residues: 66.2628 Evaluate side-chains 67 residues out of total 521 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 62 time to evaluate : 0.207 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 12 LEU Chi-restraints excluded: chain A residue 351 THR Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 589 CYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 65 random chunks: chunk 54 optimal weight: 0.7980 chunk 51 optimal weight: 0.9990 chunk 7 optimal weight: 0.5980 chunk 39 optimal weight: 0.9980 chunk 22 optimal weight: 0.9990 chunk 21 optimal weight: 0.8980 chunk 41 optimal weight: 0.9990 chunk 15 optimal weight: 6.9990 chunk 64 optimal weight: 0.9990 chunk 57 optimal weight: 0.9990 chunk 20 optimal weight: 0.8980 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 64 ASN A 135 HIS A 269 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4121 r_free = 0.4121 target = 0.175257 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3666 r_free = 0.3666 target = 0.137787 restraints weight = 7923.106| |-----------------------------------------------------------------------------| r_work (start): 0.3655 rms_B_bonded: 1.67 r_work: 0.3431 rms_B_bonded: 2.74 restraints_weight: 0.5000 r_work: 0.3264 rms_B_bonded: 4.54 restraints_weight: 0.2500 r_work (final): 0.3264 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7543 moved from start: 0.1431 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.040 6170 Z= 0.236 Angle : 0.663 11.304 8559 Z= 0.338 Chirality : 0.045 0.220 960 Planarity : 0.007 0.074 922 Dihedral : 22.325 178.180 1357 Min Nonbonded Distance : 2.476 Molprobity Statistics. All-atom Clashscore : 7.81 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.08 % Favored : 94.75 % Rotamer: Outliers : 1.73 % Allowed : 14.20 % Favored : 84.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.37 (0.34), residues: 610 helix: 0.41 (0.31), residues: 278 sheet: -1.06 (0.55), residues: 69 loop : -0.60 (0.39), residues: 263 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG A 345 TYR 0.018 0.002 TYR A 432 PHE 0.010 0.001 PHE A 16 TRP 0.011 0.002 TRP A 304 HIS 0.012 0.002 HIS A 498 Details of bonding type rmsd covalent geometry : bond 0.00543 ( 6170) covalent geometry : angle 0.66337 ( 8559) hydrogen bonds : bond 0.04551 ( 255) hydrogen bonds : angle 4.84924 ( 681) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1220 Ramachandran restraints generated. 610 Oldfield, 0 Emsley, 610 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1220 Ramachandran restraints generated. 610 Oldfield, 0 Emsley, 610 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 69 residues out of total 521 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 60 time to evaluate : 0.208 Fit side-chains revert: symmetry clash REVERT: A 12 LEU cc_start: 0.5692 (OUTLIER) cc_final: 0.5395 (pp) REVERT: A 14 LYS cc_start: 0.6889 (mmmm) cc_final: 0.6561 (mmmt) REVERT: A 273 LYS cc_start: 0.6990 (OUTLIER) cc_final: 0.6063 (ttmm) outliers start: 9 outliers final: 5 residues processed: 65 average time/residue: 0.8774 time to fit residues: 58.9924 Evaluate side-chains 66 residues out of total 521 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 59 time to evaluate : 0.206 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 12 LEU Chi-restraints excluded: chain A residue 273 LYS Chi-restraints excluded: chain A residue 351 THR Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 589 CYS Chi-restraints excluded: chain A residue 596 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 65 random chunks: chunk 12 optimal weight: 0.9980 chunk 24 optimal weight: 0.4980 chunk 29 optimal weight: 0.3980 chunk 57 optimal weight: 0.8980 chunk 53 optimal weight: 6.9990 chunk 14 optimal weight: 9.9990 chunk 0 optimal weight: 3.9990 chunk 16 optimal weight: 0.0970 chunk 21 optimal weight: 0.9990 chunk 23 optimal weight: 0.9980 chunk 49 optimal weight: 7.9990 overall best weight: 0.5778 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 64 ASN A 269 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4128 r_free = 0.4128 target = 0.175454 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3576 r_free = 0.3576 target = 0.130716 restraints weight = 7835.262| |-----------------------------------------------------------------------------| r_work (start): 0.3555 rms_B_bonded: 1.77 r_work: 0.3420 rms_B_bonded: 2.65 restraints_weight: 0.5000 r_work: 0.3250 rms_B_bonded: 4.47 restraints_weight: 0.2500 r_work (final): 0.3250 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7526 moved from start: 0.1620 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 6170 Z= 0.176 Angle : 0.601 9.575 8559 Z= 0.307 Chirality : 0.042 0.188 960 Planarity : 0.006 0.066 922 Dihedral : 22.306 177.911 1357 Min Nonbonded Distance : 2.475 Molprobity Statistics. All-atom Clashscore : 7.20 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.08 % Favored : 94.75 % Rotamer: Outliers : 3.45 % Allowed : 14.01 % Favored : 82.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.12 (0.34), residues: 610 helix: 0.66 (0.32), residues: 278 sheet: -0.93 (0.56), residues: 69 loop : -0.51 (0.40), residues: 263 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 403 TYR 0.019 0.002 TYR A 432 PHE 0.008 0.001 PHE A 16 TRP 0.011 0.001 TRP A 318 HIS 0.008 0.001 HIS A 498 Details of bonding type rmsd covalent geometry : bond 0.00406 ( 6170) covalent geometry : angle 0.60105 ( 8559) hydrogen bonds : bond 0.03753 ( 255) hydrogen bonds : angle 4.55196 ( 681) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1220 Ramachandran restraints generated. 610 Oldfield, 0 Emsley, 610 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1220 Ramachandran restraints generated. 610 Oldfield, 0 Emsley, 610 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 77 residues out of total 521 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 59 time to evaluate : 0.199 Fit side-chains revert: symmetry clash REVERT: A 12 LEU cc_start: 0.5847 (OUTLIER) cc_final: 0.5587 (pp) REVERT: A 14 LYS cc_start: 0.6771 (mmmm) cc_final: 0.6518 (mmpt) REVERT: A 273 LYS cc_start: 0.6961 (OUTLIER) cc_final: 0.6112 (tttm) REVERT: A 539 LEU cc_start: 0.7692 (OUTLIER) cc_final: 0.7479 (tt) REVERT: A 582 GLU cc_start: 0.8097 (OUTLIER) cc_final: 0.7853 (mm-30) outliers start: 18 outliers final: 9 residues processed: 70 average time/residue: 0.7999 time to fit residues: 58.0592 Evaluate side-chains 72 residues out of total 521 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 59 time to evaluate : 0.195 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 12 LEU Chi-restraints excluded: chain A residue 273 LYS Chi-restraints excluded: chain A residue 351 THR Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 387 VAL Chi-restraints excluded: chain A residue 393 GLN Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 582 GLU Chi-restraints excluded: chain A residue 589 CYS Chi-restraints excluded: chain A residue 596 ILE Chi-restraints excluded: chain A residue 633 LYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 65 random chunks: chunk 44 optimal weight: 0.8980 chunk 28 optimal weight: 0.8980 chunk 7 optimal weight: 0.4980 chunk 15 optimal weight: 9.9990 chunk 3 optimal weight: 0.7980 chunk 19 optimal weight: 0.1980 chunk 46 optimal weight: 0.7980 chunk 37 optimal weight: 0.7980 chunk 49 optimal weight: 8.9990 chunk 58 optimal weight: 0.5980 chunk 57 optimal weight: 0.6980 overall best weight: 0.5580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 64 ASN A 130 ASN A 269 ASN A 472 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4129 r_free = 0.4129 target = 0.175605 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 63)----------------| | r_work = 0.3580 r_free = 0.3580 target = 0.131017 restraints weight = 7921.594| |-----------------------------------------------------------------------------| r_work (start): 0.3569 rms_B_bonded: 1.75 r_work: 0.3431 rms_B_bonded: 2.66 restraints_weight: 0.5000 r_work: 0.3265 rms_B_bonded: 4.44 restraints_weight: 0.2500 r_work (final): 0.3265 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7520 moved from start: 0.1800 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 6170 Z= 0.174 Angle : 0.595 9.613 8559 Z= 0.303 Chirality : 0.041 0.191 960 Planarity : 0.006 0.062 922 Dihedral : 22.234 178.393 1357 Min Nonbonded Distance : 2.474 Molprobity Statistics. All-atom Clashscore : 7.37 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.43 % Favored : 95.41 % Rotamer: Outliers : 3.45 % Allowed : 14.97 % Favored : 81.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.04 (0.35), residues: 610 helix: 0.77 (0.32), residues: 278 sheet: -0.83 (0.57), residues: 69 loop : -0.41 (0.40), residues: 263 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 403 TYR 0.019 0.002 TYR A 432 PHE 0.006 0.001 PHE A 635 TRP 0.012 0.001 TRP A 318 HIS 0.004 0.001 HIS A 498 Details of bonding type rmsd covalent geometry : bond 0.00400 ( 6170) covalent geometry : angle 0.59469 ( 8559) hydrogen bonds : bond 0.03678 ( 255) hydrogen bonds : angle 4.40583 ( 681) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1220 Ramachandran restraints generated. 610 Oldfield, 0 Emsley, 610 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1220 Ramachandran restraints generated. 610 Oldfield, 0 Emsley, 610 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 79 residues out of total 521 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 61 time to evaluate : 0.221 Fit side-chains revert: symmetry clash REVERT: A 12 LEU cc_start: 0.5950 (OUTLIER) cc_final: 0.5724 (pp) REVERT: A 273 LYS cc_start: 0.6934 (OUTLIER) cc_final: 0.5894 (tttt) REVERT: A 421 LEU cc_start: 0.7833 (OUTLIER) cc_final: 0.7617 (mp) REVERT: A 539 LEU cc_start: 0.7650 (OUTLIER) cc_final: 0.7342 (tt) outliers start: 18 outliers final: 9 residues processed: 72 average time/residue: 0.7688 time to fit residues: 57.4673 Evaluate side-chains 76 residues out of total 521 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 63 time to evaluate : 0.151 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 12 LEU Chi-restraints excluded: chain A residue 273 LYS Chi-restraints excluded: chain A residue 351 THR Chi-restraints excluded: chain A residue 366 ARG Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 387 VAL Chi-restraints excluded: chain A residue 393 GLN Chi-restraints excluded: chain A residue 421 LEU Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 596 ILE Chi-restraints excluded: chain A residue 633 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 65 random chunks: chunk 1 optimal weight: 0.6980 chunk 10 optimal weight: 0.8980 chunk 8 optimal weight: 0.9980 chunk 53 optimal weight: 0.8980 chunk 11 optimal weight: 0.9980 chunk 57 optimal weight: 0.7980 chunk 14 optimal weight: 9.9990 chunk 43 optimal weight: 1.9990 chunk 62 optimal weight: 0.9990 chunk 58 optimal weight: 3.9990 chunk 41 optimal weight: 1.9990 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 64 ASN A 130 ASN A 269 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4111 r_free = 0.4111 target = 0.174155 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3630 r_free = 0.3630 target = 0.134408 restraints weight = 7864.838| |-----------------------------------------------------------------------------| r_work (start): 0.3609 rms_B_bonded: 1.86 r_work: 0.3396 rms_B_bonded: 2.77 restraints_weight: 0.5000 r_work: 0.3226 rms_B_bonded: 4.63 restraints_weight: 0.2500 r_work (final): 0.3226 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7560 moved from start: 0.1889 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.041 6170 Z= 0.238 Angle : 0.644 10.541 8559 Z= 0.328 Chirality : 0.044 0.223 960 Planarity : 0.006 0.064 922 Dihedral : 22.257 178.490 1357 Min Nonbonded Distance : 2.471 Molprobity Statistics. All-atom Clashscore : 7.89 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.92 % Favored : 94.92 % Rotamer: Outliers : 4.03 % Allowed : 14.59 % Favored : 81.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.24 (0.34), residues: 610 helix: 0.52 (0.31), residues: 283 sheet: -1.03 (0.56), residues: 69 loop : -0.52 (0.40), residues: 258 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 567 TYR 0.018 0.002 TYR A 432 PHE 0.009 0.001 PHE A 635 TRP 0.011 0.002 TRP A 318 HIS 0.005 0.002 HIS A 360 Details of bonding type rmsd covalent geometry : bond 0.00550 ( 6170) covalent geometry : angle 0.64432 ( 8559) hydrogen bonds : bond 0.04170 ( 255) hydrogen bonds : angle 4.53002 ( 681) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1220 Ramachandran restraints generated. 610 Oldfield, 0 Emsley, 610 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1220 Ramachandran restraints generated. 610 Oldfield, 0 Emsley, 610 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 84 residues out of total 521 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 63 time to evaluate : 0.212 Fit side-chains revert: symmetry clash REVERT: A 12 LEU cc_start: 0.5956 (OUTLIER) cc_final: 0.5728 (pp) REVERT: A 68 GLN cc_start: 0.8571 (OUTLIER) cc_final: 0.8255 (pt0) REVERT: A 273 LYS cc_start: 0.7018 (OUTLIER) cc_final: 0.5947 (tttt) REVERT: A 421 LEU cc_start: 0.7879 (OUTLIER) cc_final: 0.7652 (mp) REVERT: A 440 GLU cc_start: 0.6852 (tm-30) cc_final: 0.6436 (tm-30) REVERT: A 539 LEU cc_start: 0.7643 (OUTLIER) cc_final: 0.7352 (tt) REVERT: A 582 GLU cc_start: 0.8237 (OUTLIER) cc_final: 0.7962 (mm-30) outliers start: 21 outliers final: 10 residues processed: 77 average time/residue: 0.8020 time to fit residues: 64.0332 Evaluate side-chains 77 residues out of total 521 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 61 time to evaluate : 0.200 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 12 LEU Chi-restraints excluded: chain A residue 68 GLN Chi-restraints excluded: chain A residue 273 LYS Chi-restraints excluded: chain A residue 351 THR Chi-restraints excluded: chain A residue 366 ARG Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 387 VAL Chi-restraints excluded: chain A residue 393 GLN Chi-restraints excluded: chain A residue 421 LEU Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 582 GLU Chi-restraints excluded: chain A residue 595 VAL Chi-restraints excluded: chain A residue 596 ILE Chi-restraints excluded: chain A residue 633 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 65 random chunks: chunk 7 optimal weight: 0.6980 chunk 16 optimal weight: 0.0050 chunk 15 optimal weight: 6.9990 chunk 0 optimal weight: 3.9990 chunk 32 optimal weight: 0.7980 chunk 14 optimal weight: 0.9990 chunk 42 optimal weight: 0.9990 chunk 11 optimal weight: 0.9990 chunk 19 optimal weight: 0.6980 chunk 45 optimal weight: 2.9990 chunk 24 optimal weight: 0.9990 overall best weight: 0.6396 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 64 ASN A 130 ASN A 269 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4125 r_free = 0.4125 target = 0.175258 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3645 r_free = 0.3645 target = 0.135472 restraints weight = 7880.455| |-----------------------------------------------------------------------------| r_work (start): 0.3629 rms_B_bonded: 1.87 r_work: 0.3416 rms_B_bonded: 2.79 restraints_weight: 0.5000 r_work: 0.3246 rms_B_bonded: 4.65 restraints_weight: 0.2500 r_work (final): 0.3246 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7548 moved from start: 0.1980 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 6170 Z= 0.190 Angle : 0.615 9.736 8559 Z= 0.312 Chirality : 0.042 0.201 960 Planarity : 0.006 0.062 922 Dihedral : 22.257 178.975 1357 Min Nonbonded Distance : 2.474 Molprobity Statistics. All-atom Clashscore : 7.63 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.92 % Favored : 94.92 % Rotamer: Outliers : 4.03 % Allowed : 14.78 % Favored : 81.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.05 (0.34), residues: 610 helix: 0.75 (0.32), residues: 278 sheet: -1.13 (0.56), residues: 69 loop : -0.44 (0.40), residues: 263 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 403 TYR 0.018 0.002 TYR A 432 PHE 0.007 0.001 PHE A 635 TRP 0.012 0.001 TRP A 318 HIS 0.004 0.001 HIS A 360 Details of bonding type rmsd covalent geometry : bond 0.00440 ( 6170) covalent geometry : angle 0.61469 ( 8559) hydrogen bonds : bond 0.03755 ( 255) hydrogen bonds : angle 4.37933 ( 681) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1220 Ramachandran restraints generated. 610 Oldfield, 0 Emsley, 610 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1220 Ramachandran restraints generated. 610 Oldfield, 0 Emsley, 610 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 85 residues out of total 521 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 64 time to evaluate : 0.212 Fit side-chains revert: symmetry clash REVERT: A 12 LEU cc_start: 0.5992 (OUTLIER) cc_final: 0.5771 (pp) REVERT: A 68 GLN cc_start: 0.8560 (OUTLIER) cc_final: 0.8232 (pt0) REVERT: A 273 LYS cc_start: 0.6967 (OUTLIER) cc_final: 0.5926 (tttt) REVERT: A 345 ARG cc_start: 0.8104 (mpt90) cc_final: 0.7775 (mpp-170) REVERT: A 362 ARG cc_start: 0.7152 (OUTLIER) cc_final: 0.6814 (mtp85) REVERT: A 370 SER cc_start: 0.7751 (t) cc_final: 0.7261 (m) REVERT: A 421 LEU cc_start: 0.7858 (OUTLIER) cc_final: 0.7644 (mp) REVERT: A 539 LEU cc_start: 0.7647 (OUTLIER) cc_final: 0.7381 (tt) REVERT: A 582 GLU cc_start: 0.8233 (OUTLIER) cc_final: 0.7972 (mm-30) outliers start: 21 outliers final: 11 residues processed: 75 average time/residue: 0.7568 time to fit residues: 58.9299 Evaluate side-chains 80 residues out of total 521 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 62 time to evaluate : 0.241 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 12 LEU Chi-restraints excluded: chain A residue 68 GLN Chi-restraints excluded: chain A residue 273 LYS Chi-restraints excluded: chain A residue 351 THR Chi-restraints excluded: chain A residue 362 ARG Chi-restraints excluded: chain A residue 366 ARG Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 387 VAL Chi-restraints excluded: chain A residue 393 GLN Chi-restraints excluded: chain A residue 421 LEU Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 582 GLU Chi-restraints excluded: chain A residue 589 CYS Chi-restraints excluded: chain A residue 595 VAL Chi-restraints excluded: chain A residue 596 ILE Chi-restraints excluded: chain A residue 633 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 65 random chunks: chunk 42 optimal weight: 0.1980 chunk 45 optimal weight: 2.9990 chunk 56 optimal weight: 0.0980 chunk 22 optimal weight: 0.5980 chunk 58 optimal weight: 1.9990 chunk 61 optimal weight: 0.9990 chunk 29 optimal weight: 0.8980 chunk 1 optimal weight: 0.5980 chunk 6 optimal weight: 0.7980 chunk 54 optimal weight: 0.9980 chunk 2 optimal weight: 0.4980 overall best weight: 0.3980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 64 ASN A 130 ASN A 269 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4142 r_free = 0.4142 target = 0.176933 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3605 r_free = 0.3605 target = 0.132680 restraints weight = 7835.457| |-----------------------------------------------------------------------------| r_work (start): 0.3585 rms_B_bonded: 1.73 r_work: 0.3449 rms_B_bonded: 2.65 restraints_weight: 0.5000 r_work: 0.3287 rms_B_bonded: 4.39 restraints_weight: 0.2500 r_work (final): 0.3287 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7492 moved from start: 0.2120 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 6170 Z= 0.141 Angle : 0.566 8.960 8559 Z= 0.288 Chirality : 0.040 0.222 960 Planarity : 0.006 0.060 922 Dihedral : 22.207 179.803 1357 Min Nonbonded Distance : 2.477 Molprobity Statistics. All-atom Clashscore : 6.68 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.43 % Favored : 95.41 % Rotamer: Outliers : 4.03 % Allowed : 15.55 % Favored : 80.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.14 (0.35), residues: 610 helix: 0.94 (0.32), residues: 281 sheet: -0.96 (0.56), residues: 70 loop : -0.43 (0.40), residues: 259 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 403 TYR 0.018 0.001 TYR A 432 PHE 0.005 0.001 PHE A 635 TRP 0.012 0.001 TRP A 318 HIS 0.003 0.001 HIS A 383 Details of bonding type rmsd covalent geometry : bond 0.00323 ( 6170) covalent geometry : angle 0.56613 ( 8559) hydrogen bonds : bond 0.03246 ( 255) hydrogen bonds : angle 4.15353 ( 681) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1220 Ramachandran restraints generated. 610 Oldfield, 0 Emsley, 610 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1220 Ramachandran restraints generated. 610 Oldfield, 0 Emsley, 610 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 83 residues out of total 521 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 62 time to evaluate : 0.213 Fit side-chains revert: symmetry clash REVERT: A 273 LYS cc_start: 0.6883 (OUTLIER) cc_final: 0.5933 (tttm) REVERT: A 345 ARG cc_start: 0.8067 (mpt90) cc_final: 0.7779 (mpp-170) REVERT: A 362 ARG cc_start: 0.7126 (OUTLIER) cc_final: 0.6783 (mtp85) REVERT: A 539 LEU cc_start: 0.7623 (OUTLIER) cc_final: 0.7413 (tt) REVERT: A 582 GLU cc_start: 0.8150 (OUTLIER) cc_final: 0.7824 (mm-30) outliers start: 21 outliers final: 10 residues processed: 75 average time/residue: 0.7876 time to fit residues: 61.2485 Evaluate side-chains 73 residues out of total 521 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 59 time to evaluate : 0.224 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 273 LYS Chi-restraints excluded: chain A residue 351 THR Chi-restraints excluded: chain A residue 362 ARG Chi-restraints excluded: chain A residue 366 ARG Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 387 VAL Chi-restraints excluded: chain A residue 393 GLN Chi-restraints excluded: chain A residue 539 LEU Chi-restraints excluded: chain A residue 582 GLU Chi-restraints excluded: chain A residue 589 CYS Chi-restraints excluded: chain A residue 595 VAL Chi-restraints excluded: chain A residue 596 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 65 random chunks: chunk 24 optimal weight: 0.6980 chunk 6 optimal weight: 0.5980 chunk 23 optimal weight: 1.9990 chunk 25 optimal weight: 0.0970 chunk 48 optimal weight: 7.9990 chunk 38 optimal weight: 0.9980 chunk 30 optimal weight: 0.5980 chunk 49 optimal weight: 0.1980 chunk 57 optimal weight: 0.8980 chunk 39 optimal weight: 0.7980 chunk 32 optimal weight: 0.0970 overall best weight: 0.3176 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 64 ASN A 130 ASN A 269 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4150 r_free = 0.4150 target = 0.177585 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 64)----------------| | r_work = 0.3615 r_free = 0.3615 target = 0.133268 restraints weight = 7906.894| |-----------------------------------------------------------------------------| r_work (start): 0.3598 rms_B_bonded: 1.75 r_work: 0.3462 rms_B_bonded: 2.65 restraints_weight: 0.5000 r_work: 0.3303 rms_B_bonded: 4.37 restraints_weight: 0.2500 r_work (final): 0.3303 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7472 moved from start: 0.2225 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 6170 Z= 0.128 Angle : 0.565 8.688 8559 Z= 0.285 Chirality : 0.040 0.204 960 Planarity : 0.005 0.059 922 Dihedral : 22.134 179.538 1355 Min Nonbonded Distance : 2.477 Molprobity Statistics. All-atom Clashscore : 6.76 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.26 % Favored : 95.57 % Rotamer: Outliers : 2.88 % Allowed : 15.93 % Favored : 81.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.30 (0.35), residues: 610 helix: 1.04 (0.32), residues: 281 sheet: -0.80 (0.57), residues: 69 loop : -0.33 (0.40), residues: 260 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 403 TYR 0.018 0.001 TYR A 432 PHE 0.004 0.001 PHE A 401 TRP 0.012 0.001 TRP A 318 HIS 0.003 0.001 HIS A 383 Details of bonding type rmsd covalent geometry : bond 0.00291 ( 6170) covalent geometry : angle 0.56486 ( 8559) hydrogen bonds : bond 0.03138 ( 255) hydrogen bonds : angle 4.05968 ( 681) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1220 Ramachandran restraints generated. 610 Oldfield, 0 Emsley, 610 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1220 Ramachandran restraints generated. 610 Oldfield, 0 Emsley, 610 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 76 residues out of total 521 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 61 time to evaluate : 0.228 Fit side-chains revert: symmetry clash REVERT: A 273 LYS cc_start: 0.6863 (OUTLIER) cc_final: 0.5904 (tttm) REVERT: A 345 ARG cc_start: 0.8057 (mpt90) cc_final: 0.7793 (mpp-170) REVERT: A 362 ARG cc_start: 0.7083 (OUTLIER) cc_final: 0.6795 (mtp85) REVERT: A 582 GLU cc_start: 0.8129 (OUTLIER) cc_final: 0.7819 (mm-30) outliers start: 15 outliers final: 6 residues processed: 69 average time/residue: 0.7561 time to fit residues: 54.1868 Evaluate side-chains 69 residues out of total 521 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 60 time to evaluate : 0.233 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 273 LYS Chi-restraints excluded: chain A residue 351 THR Chi-restraints excluded: chain A residue 362 ARG Chi-restraints excluded: chain A residue 366 ARG Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 582 GLU Chi-restraints excluded: chain A residue 589 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 65 random chunks: chunk 39 optimal weight: 0.5980 chunk 21 optimal weight: 0.4980 chunk 34 optimal weight: 0.7980 chunk 57 optimal weight: 0.7980 chunk 43 optimal weight: 0.5980 chunk 25 optimal weight: 0.9980 chunk 64 optimal weight: 0.9990 chunk 49 optimal weight: 7.9990 chunk 8 optimal weight: 0.4980 chunk 55 optimal weight: 1.9990 chunk 6 optimal weight: 0.6980 overall best weight: 0.5780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 64 ASN A 130 ASN A 269 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4138 r_free = 0.4138 target = 0.176515 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3673 r_free = 0.3673 target = 0.137651 restraints weight = 7862.414| |-----------------------------------------------------------------------------| r_work (start): 0.3665 rms_B_bonded: 1.62 r_work: 0.3431 rms_B_bonded: 2.75 restraints_weight: 0.5000 r_work: 0.3263 rms_B_bonded: 4.55 restraints_weight: 0.2500 r_work (final): 0.3263 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7529 moved from start: 0.2198 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 6170 Z= 0.176 Angle : 0.607 9.452 8559 Z= 0.304 Chirality : 0.042 0.200 960 Planarity : 0.006 0.059 922 Dihedral : 22.138 179.373 1355 Min Nonbonded Distance : 2.471 Molprobity Statistics. All-atom Clashscore : 7.63 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.59 % Favored : 95.25 % Rotamer: Outliers : 2.69 % Allowed : 16.51 % Favored : 80.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.21 (0.35), residues: 610 helix: 0.96 (0.32), residues: 281 sheet: -0.94 (0.56), residues: 69 loop : -0.35 (0.40), residues: 260 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 403 TYR 0.018 0.002 TYR A 432 PHE 0.007 0.001 PHE A 635 TRP 0.011 0.001 TRP A 318 HIS 0.004 0.001 HIS A 360 Details of bonding type rmsd covalent geometry : bond 0.00405 ( 6170) covalent geometry : angle 0.60700 ( 8559) hydrogen bonds : bond 0.03558 ( 255) hydrogen bonds : angle 4.17460 ( 681) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1220 Ramachandran restraints generated. 610 Oldfield, 0 Emsley, 610 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1220 Ramachandran restraints generated. 610 Oldfield, 0 Emsley, 610 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 75 residues out of total 521 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 61 time to evaluate : 0.210 Fit side-chains revert: symmetry clash REVERT: A 273 LYS cc_start: 0.6921 (OUTLIER) cc_final: 0.5943 (tttp) REVERT: A 362 ARG cc_start: 0.7117 (OUTLIER) cc_final: 0.6783 (mtp85) REVERT: A 404 VAL cc_start: 0.8244 (OUTLIER) cc_final: 0.8033 (t) REVERT: A 582 GLU cc_start: 0.8206 (OUTLIER) cc_final: 0.7911 (mm-30) outliers start: 14 outliers final: 9 residues processed: 67 average time/residue: 0.8271 time to fit residues: 57.4922 Evaluate side-chains 74 residues out of total 521 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 61 time to evaluate : 0.206 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 273 LYS Chi-restraints excluded: chain A residue 351 THR Chi-restraints excluded: chain A residue 362 ARG Chi-restraints excluded: chain A residue 366 ARG Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 375 LEU Chi-restraints excluded: chain A residue 384 VAL Chi-restraints excluded: chain A residue 387 VAL Chi-restraints excluded: chain A residue 393 GLN Chi-restraints excluded: chain A residue 404 VAL Chi-restraints excluded: chain A residue 582 GLU Chi-restraints excluded: chain A residue 589 CYS Chi-restraints excluded: chain A residue 595 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 65 random chunks: chunk 42 optimal weight: 0.9980 chunk 19 optimal weight: 0.0870 chunk 34 optimal weight: 0.0050 chunk 45 optimal weight: 0.9990 chunk 46 optimal weight: 5.9990 chunk 59 optimal weight: 0.8980 chunk 52 optimal weight: 1.9990 chunk 64 optimal weight: 0.9990 chunk 18 optimal weight: 0.0980 chunk 8 optimal weight: 0.6980 chunk 6 optimal weight: 0.8980 overall best weight: 0.3572 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 64 ASN A 130 ASN A 269 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4150 r_free = 0.4150 target = 0.177507 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 66)----------------| | r_work = 0.3607 r_free = 0.3607 target = 0.132792 restraints weight = 7829.632| |-----------------------------------------------------------------------------| r_work (start): 0.3595 rms_B_bonded: 1.77 r_work: 0.3456 rms_B_bonded: 2.70 restraints_weight: 0.5000 r_work: 0.3288 rms_B_bonded: 4.50 restraints_weight: 0.2500 r_work (final): 0.3288 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7493 moved from start: 0.2338 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 6170 Z= 0.133 Angle : 0.572 8.294 8559 Z= 0.287 Chirality : 0.040 0.192 960 Planarity : 0.005 0.058 922 Dihedral : 22.139 178.712 1355 Min Nonbonded Distance : 2.477 Molprobity Statistics. All-atom Clashscore : 6.76 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.10 % Favored : 95.74 % Rotamer: Outliers : 2.69 % Allowed : 16.70 % Favored : 80.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.35 (0.35), residues: 610 helix: 1.11 (0.32), residues: 281 sheet: -0.86 (0.58), residues: 69 loop : -0.32 (0.40), residues: 260 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 403 TYR 0.018 0.001 TYR A 432 PHE 0.007 0.001 PHE A 22 TRP 0.012 0.001 TRP A 318 HIS 0.003 0.001 HIS A 383 Details of bonding type rmsd covalent geometry : bond 0.00305 ( 6170) covalent geometry : angle 0.57213 ( 8559) hydrogen bonds : bond 0.03120 ( 255) hydrogen bonds : angle 4.01375 ( 681) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2970.64 seconds wall clock time: 51 minutes 20.93 seconds (3080.93 seconds total)