Starting phenix.real_space_refine on Fri Jul 25 12:57:55 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8qa4_18298/07_2025/8qa4_18298_trim.cif Found real_map, /net/cci-nas-00/data/ceres_data/8qa4_18298/07_2025/8qa4_18298.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8qa4_18298/07_2025/8qa4_18298.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8qa4_18298/07_2025/8qa4_18298.map" model { file = "/net/cci-nas-00/data/ceres_data/8qa4_18298/07_2025/8qa4_18298_trim.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8qa4_18298/07_2025/8qa4_18298_trim.cif" } resolution = 2.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.013 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians S 10 5.16 5 C 2448 2.51 5 N 614 2.21 5 O 748 1.98 5 H 3686 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 14 residue(s): 0.01s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5711/modules/chem_data/mon_lib" Total number of atoms: 7506 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 3685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 230, 3685 Classifications: {'peptide': 230} Link IDs: {'PTRANS': 14, 'TRANS': 215} Chain: "A" Number of atoms: 26 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 26 Classifications: {'peptide': 1} Chain: "A" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 42 Classifications: {'water': 14} Link IDs: {None: 13} Chain: "B" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 42 Classifications: {'water': 14} Link IDs: {None: 13} Restraints were copied for chains: B Time building chain proxies: 8.51, per 1000 atoms: 1.13 Number of scatterers: 7506 At special positions: 0 Unit cell: (106.19, 90.118, 50.512, 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 10 16.00 O 748 8.00 N 614 7.00 C 2448 6.00 H 3686 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.34 Conformation dependent library (CDL) restraints added in 1.1 seconds 912 Ramachandran restraints generated. 456 Oldfield, 0 Emsley, 456 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 872 Finding SS restraints... Secondary structure from input PDB file: 18 helices and 4 sheets defined 44.6% alpha, 19.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.69 Creating SS restraints... Processing helix chain 'A' and resid 415 through 421 Processing helix chain 'A' and resid 427 through 440 removed outlier: 3.986A pdb=" N VAL A 431 " --> pdb=" O SER A 427 " (cutoff:3.500A) Processing helix chain 'A' and resid 461 through 466 Processing helix chain 'A' and resid 467 through 476 Processing helix chain 'A' and resid 518 through 530 removed outlier: 3.801A pdb=" N LYS A 530 " --> pdb=" O LEU A 526 " (cutoff:3.500A) Processing helix chain 'A' and resid 551 through 555 Processing helix chain 'A' and resid 576 through 595 removed outlier: 3.860A pdb=" N MET A 581 " --> pdb=" O PRO A 577 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N PHE A 582 " --> pdb=" O VAL A 578 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N ASP A 585 " --> pdb=" O MET A 581 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N GLU A 586 " --> pdb=" O PHE A 582 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N TRP A 591 " --> pdb=" O ALA A 587 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N ILE A 592 " --> pdb=" O PHE A 588 " (cutoff:3.500A) Processing helix chain 'A' and resid 603 through 616 removed outlier: 3.738A pdb=" N TYR A 616 " --> pdb=" O ILE A 612 " (cutoff:3.500A) Processing helix chain 'A' and resid 631 through 644 Processing helix chain 'B' and resid 416 through 421 Processing helix chain 'B' and resid 427 through 440 removed outlier: 3.986A pdb=" N VAL B 431 " --> pdb=" O SER B 427 " (cutoff:3.500A) Processing helix chain 'B' and resid 461 through 466 Processing helix chain 'B' and resid 467 through 476 Processing helix chain 'B' and resid 518 through 530 removed outlier: 3.802A pdb=" N LYS B 530 " --> pdb=" O LEU B 526 " (cutoff:3.500A) Processing helix chain 'B' and resid 551 through 555 Processing helix chain 'B' and resid 576 through 595 removed outlier: 3.860A pdb=" N MET B 581 " --> pdb=" O PRO B 577 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N PHE B 582 " --> pdb=" O VAL B 578 " (cutoff:3.500A) removed outlier: 4.424A pdb=" N ASP B 585 " --> pdb=" O MET B 581 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N GLU B 586 " --> pdb=" O PHE B 582 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N TRP B 591 " --> pdb=" O ALA B 587 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N ILE B 592 " --> pdb=" O PHE B 588 " (cutoff:3.500A) Processing helix chain 'B' and resid 603 through 616 removed outlier: 3.738A pdb=" N TYR B 616 " --> pdb=" O ILE B 612 " (cutoff:3.500A) Processing helix chain 'B' and resid 631 through 644 Processing sheet with id=AA1, first strand: chain 'A' and resid 480 through 485 removed outlier: 5.311A pdb=" N THR A 481 " --> pdb=" O PHE A 516 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N PHE A 516 " --> pdb=" O THR A 481 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ALA A 511 " --> pdb=" O ASP A 623 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N ASN A 542 " --> pdb=" O GLU A 546 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N GLU A 546 " --> pdb=" O ASN A 542 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 488 through 492 removed outlier: 5.102A pdb=" N VAL A 507 " --> pdb=" O GLY A 490 " (cutoff:3.500A) removed outlier: 6.825A pdb=" N ALA A 558 " --> pdb=" O VAL A 574 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N VAL A 574 " --> pdb=" O ALA A 558 " (cutoff:3.500A) removed outlier: 7.054A pdb=" N THR A 560 " --> pdb=" O PRO A 572 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 480 through 485 removed outlier: 5.311A pdb=" N THR B 481 " --> pdb=" O PHE B 516 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N PHE B 516 " --> pdb=" O THR B 481 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ALA B 511 " --> pdb=" O ASP B 623 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N ASN B 542 " --> pdb=" O GLU B 546 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N GLU B 546 " --> pdb=" O ASN B 542 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 488 through 492 removed outlier: 5.102A pdb=" N VAL B 507 " --> pdb=" O GLY B 490 " (cutoff:3.500A) removed outlier: 6.825A pdb=" N ALA B 558 " --> pdb=" O VAL B 574 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N VAL B 574 " --> pdb=" O ALA B 558 " (cutoff:3.500A) removed outlier: 7.054A pdb=" N THR B 560 " --> pdb=" O PRO B 572 " (cutoff:3.500A) 175 hydrogen bonds defined for protein. 471 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: 3.05 Time building geometry restraints manager: 2.76 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.86 - 1.05: 830 1.05 - 1.24: 3378 1.24 - 1.43: 1290 1.43 - 1.62: 2070 1.62 - 1.81: 16 Bond restraints: 7584 Sorted by residual: bond pdb=" CZ2 TRP B 633 " pdb=" HZ2 TRP B 633 " ideal model delta sigma weight residual 0.930 1.082 -0.152 2.00e-02 2.50e+03 5.78e+01 bond pdb=" CE2 TYR B 438 " pdb=" HE2 TYR B 438 " ideal model delta sigma weight residual 0.930 1.082 -0.152 2.00e-02 2.50e+03 5.75e+01 bond pdb=" N GLU A 553 " pdb=" H GLU A 553 " ideal model delta sigma weight residual 0.860 1.011 -0.151 2.00e-02 2.50e+03 5.74e+01 bond pdb=" CE1 TYR B 506 " pdb=" HE1 TYR B 506 " ideal model delta sigma weight residual 0.930 1.081 -0.151 2.00e-02 2.50e+03 5.73e+01 bond pdb=" N ASN B 456 " pdb=" H ASN B 456 " ideal model delta sigma weight residual 0.860 1.011 -0.151 2.00e-02 2.50e+03 5.73e+01 ... (remaining 7579 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.69: 10990 2.69 - 5.38: 1985 5.38 - 8.07: 607 8.07 - 10.76: 40 10.76 - 13.45: 14 Bond angle restraints: 13636 Sorted by residual: angle pdb=" C GLU B 600 " pdb=" N GLU B 601 " pdb=" CA GLU B 601 " ideal model delta sigma weight residual 120.54 132.31 -11.77 1.35e+00 5.49e-01 7.60e+01 angle pdb=" C GLU A 600 " pdb=" N GLU A 601 " pdb=" CA GLU A 601 " ideal model delta sigma weight residual 120.54 132.29 -11.75 1.35e+00 5.49e-01 7.58e+01 angle pdb=" CA SAH A 701 " pdb=" C SAH A 701 " pdb=" O SAH A 701 " ideal model delta sigma weight residual 120.80 107.35 13.45 1.70e+00 3.46e-01 6.26e+01 angle pdb=" CA SAH B 701 " pdb=" C SAH B 701 " pdb=" O SAH B 701 " ideal model delta sigma weight residual 120.80 107.39 13.41 1.70e+00 3.46e-01 6.23e+01 angle pdb=" CA ASP B 495 " pdb=" CB ASP B 495 " pdb=" CG ASP B 495 " ideal model delta sigma weight residual 112.60 120.22 -7.62 1.00e+00 1.00e+00 5.80e+01 ... (remaining 13631 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.00: 3192 18.00 - 35.99: 192 35.99 - 53.99: 91 53.99 - 71.99: 49 71.99 - 89.99: 10 Dihedral angle restraints: 3534 sinusoidal: 1900 harmonic: 1634 Sorted by residual: dihedral pdb=" C GLU B 602 " pdb=" N GLU B 602 " pdb=" CA GLU B 602 " pdb=" CB GLU B 602 " ideal model delta harmonic sigma weight residual -122.60 -134.60 12.00 0 2.50e+00 1.60e-01 2.30e+01 dihedral pdb=" C GLU A 602 " pdb=" N GLU A 602 " pdb=" CA GLU A 602 " pdb=" CB GLU A 602 " ideal model delta harmonic sigma weight residual -122.60 -134.58 11.98 0 2.50e+00 1.60e-01 2.30e+01 dihedral pdb=" N GLU B 602 " pdb=" C GLU B 602 " pdb=" CA GLU B 602 " pdb=" CB GLU B 602 " ideal model delta harmonic sigma weight residual 122.80 134.63 -11.83 0 2.50e+00 1.60e-01 2.24e+01 ... (remaining 3531 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.142: 448 0.142 - 0.284: 70 0.284 - 0.426: 10 0.426 - 0.568: 37 0.568 - 0.710: 19 Chirality restraints: 584 Sorted by residual: chirality pdb=" CG LEU A 472 " pdb=" CB LEU A 472 " pdb=" CD1 LEU A 472 " pdb=" CD2 LEU A 472 " both_signs ideal model delta sigma weight residual False -2.59 -1.88 -0.71 2.00e-01 2.50e+01 1.26e+01 chirality pdb=" CG LEU B 472 " pdb=" CB LEU B 472 " pdb=" CD1 LEU B 472 " pdb=" CD2 LEU B 472 " both_signs ideal model delta sigma weight residual False -2.59 -1.88 -0.71 2.00e-01 2.50e+01 1.25e+01 chirality pdb=" CB ILE A 608 " pdb=" CA ILE A 608 " pdb=" CG1 ILE A 608 " pdb=" CG2 ILE A 608 " both_signs ideal model delta sigma weight residual False 2.64 1.97 0.68 2.00e-01 2.50e+01 1.14e+01 ... (remaining 581 not shown) Planarity restraints: 1114 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN B 644 " 0.161 2.00e-02 2.50e+03 4.80e-01 3.45e+03 pdb=" CG ASN B 644 " -0.009 2.00e-02 2.50e+03 pdb=" OD1 ASN B 644 " -0.158 2.00e-02 2.50e+03 pdb=" ND2 ASN B 644 " 0.001 2.00e-02 2.50e+03 pdb="HD21 ASN B 644 " -0.813 2.00e-02 2.50e+03 pdb="HD22 ASN B 644 " 0.818 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN A 644 " -0.162 2.00e-02 2.50e+03 4.80e-01 3.45e+03 pdb=" CG ASN A 644 " 0.009 2.00e-02 2.50e+03 pdb=" OD1 ASN A 644 " 0.159 2.00e-02 2.50e+03 pdb=" ND2 ASN A 644 " -0.001 2.00e-02 2.50e+03 pdb="HD21 ASN A 644 " 0.813 2.00e-02 2.50e+03 pdb="HD22 ASN A 644 " -0.818 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP A 455 " -0.245 2.00e-02 2.50e+03 8.72e-02 3.04e+02 pdb=" CG TRP A 455 " -0.004 2.00e-02 2.50e+03 pdb=" CD1 TRP A 455 " 0.047 2.00e-02 2.50e+03 pdb=" CD2 TRP A 455 " 0.035 2.00e-02 2.50e+03 pdb=" NE1 TRP A 455 " 0.075 2.00e-02 2.50e+03 pdb=" CE2 TRP A 455 " 0.014 2.00e-02 2.50e+03 pdb=" CE3 TRP A 455 " 0.051 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 455 " -0.053 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 455 " 0.021 2.00e-02 2.50e+03 pdb=" CH2 TRP A 455 " -0.051 2.00e-02 2.50e+03 pdb=" HD1 TRP A 455 " -0.000 2.00e-02 2.50e+03 pdb=" HE1 TRP A 455 " 0.103 2.00e-02 2.50e+03 pdb=" HE3 TRP A 455 " 0.120 2.00e-02 2.50e+03 pdb=" HZ2 TRP A 455 " -0.091 2.00e-02 2.50e+03 pdb=" HZ3 TRP A 455 " 0.060 2.00e-02 2.50e+03 pdb=" HH2 TRP A 455 " -0.081 2.00e-02 2.50e+03 ... (remaining 1111 not shown) Histogram of nonbonded interaction distances: 0.54 - 1.35: 1 1.35 - 2.16: 475 2.16 - 2.97: 19989 2.97 - 3.79: 33969 3.79 - 4.60: 54417 Warning: very small nonbonded interaction distances. Nonbonded interactions: 108851 Sorted by model distance: nonbonded pdb=" H2 HOH A 803 " pdb=" H2 HOH B 803 " model vdw 0.536 2.100 nonbonded pdb=" O ARG A 567 " pdb=" H2 HOH A 801 " model vdw 1.440 2.450 nonbonded pdb=" H2 HOH A 803 " pdb=" O HOH B 803 " model vdw 1.474 2.450 nonbonded pdb=" O HOH A 803 " pdb=" H2 HOH B 803 " model vdw 1.475 2.450 nonbonded pdb="HH22 ARG B 519 " pdb="HD21 ASN B 542 " model vdw 1.547 2.100 ... (remaining 108846 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: 0.02 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' } 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: 11.030 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: 0.140 Extract box with map and model: 0.390 Check model and map are aligned: 0.050 Set scattering table: 0.090 Process input model: 28.310 Find NCS groups from input model: 0.110 Set up NCS constraints: 0.020 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:19.870 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 60.010 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7654 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 : 0.023 0.132 3898 Z= 1.240 Angle : 2.286 13.446 5326 Z= 1.471 Chirality : 0.199 0.710 584 Planarity : 0.014 0.078 684 Dihedral : 15.900 89.986 1400 Min Nonbonded Distance : 2.296 Molprobity Statistics. All-atom Clashscore : 3.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.51 % Favored : 96.49 % Rotamer: Outliers : 1.45 % Allowed : 6.76 % Favored : 91.79 % Cbeta Deviations : 5.50 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.38 (0.35), residues: 456 helix: -2.80 (0.26), residues: 182 sheet: -0.24 (0.62), residues: 56 loop : -0.63 (0.42), residues: 218 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.158 0.033 TRP A 455 HIS 0.009 0.005 HIS B 448 PHE 0.080 0.018 PHE B 580 TYR 0.111 0.026 TYR A 512 ARG 0.008 0.002 ARG A 535 Details of bonding type rmsd hydrogen bonds : bond 0.15991 ( 175) hydrogen bonds : angle 9.10724 ( 471) covalent geometry : bond 0.02298 ( 3898) covalent geometry : angle 2.28570 ( 5326) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 912 Ramachandran restraints generated. 456 Oldfield, 0 Emsley, 456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 912 Ramachandran restraints generated. 456 Oldfield, 0 Emsley, 456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 108 residues out of total 414 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 102 time to evaluate : 0.619 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 6 outliers final: 0 residues processed: 108 average time/residue: 1.8615 time to fit residues: 209.3210 Evaluate side-chains 75 residues out of total 414 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 75 time to evaluate : 0.573 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 46 random chunks: chunk 38 optimal weight: 0.6980 chunk 34 optimal weight: 0.8980 chunk 19 optimal weight: 0.7980 chunk 11 optimal weight: 0.8980 chunk 23 optimal weight: 0.7980 chunk 18 optimal weight: 0.9980 chunk 36 optimal weight: 0.9990 chunk 13 optimal weight: 1.9990 chunk 21 optimal weight: 0.6980 chunk 26 optimal weight: 0.9980 chunk 41 optimal weight: 0.8980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 456 ASN A 571 GLN B 456 ASN ** B 542 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 610 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4245 r_free = 0.4245 target = 0.193730 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.4109 r_free = 0.4109 target = 0.179226 restraints weight = 11471.860| |-----------------------------------------------------------------------------| r_work (start): 0.4106 rms_B_bonded: 1.73 r_work: 0.4027 rms_B_bonded: 1.96 restraints_weight: 0.5000 r_work: 0.3905 rms_B_bonded: 3.56 restraints_weight: 0.2500 r_work (final): 0.3905 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7793 moved from start: 0.2878 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.026 3898 Z= 0.155 Angle : 0.608 5.415 5326 Z= 0.320 Chirality : 0.041 0.157 584 Planarity : 0.005 0.047 684 Dihedral : 5.527 16.535 492 Min Nonbonded Distance : 2.469 Molprobity Statistics. All-atom Clashscore : 2.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.97 % Favored : 98.03 % Rotamer: Outliers : 2.66 % Allowed : 13.77 % Favored : 83.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: -1.66 (0.36), residues: 456 helix: -1.24 (0.34), residues: 188 sheet: -0.02 (0.57), residues: 68 loop : -1.21 (0.41), residues: 200 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 591 HIS 0.003 0.002 HIS A 448 PHE 0.013 0.002 PHE B 564 TYR 0.008 0.002 TYR B 538 ARG 0.003 0.001 ARG B 567 Details of bonding type rmsd hydrogen bonds : bond 0.04315 ( 175) hydrogen bonds : angle 6.75597 ( 471) covalent geometry : bond 0.00351 ( 3898) covalent geometry : angle 0.60806 ( 5326) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 912 Ramachandran restraints generated. 456 Oldfield, 0 Emsley, 456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 912 Ramachandran restraints generated. 456 Oldfield, 0 Emsley, 456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 104 residues out of total 414 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 93 time to evaluate : 0.549 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 601 GLU cc_start: 0.7209 (OUTLIER) cc_final: 0.6865 (mp0) outliers start: 11 outliers final: 2 residues processed: 94 average time/residue: 2.1819 time to fit residues: 212.4653 Evaluate side-chains 79 residues out of total 414 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 76 time to evaluate : 0.625 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 474 VAL Chi-restraints excluded: chain A residue 601 GLU Chi-restraints excluded: chain B residue 474 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 46 random chunks: chunk 0 optimal weight: 3.9990 chunk 36 optimal weight: 2.9990 chunk 18 optimal weight: 1.9990 chunk 44 optimal weight: 1.9990 chunk 5 optimal weight: 1.9990 chunk 39 optimal weight: 0.6980 chunk 22 optimal weight: 1.9990 chunk 12 optimal weight: 0.7980 chunk 42 optimal weight: 1.9990 chunk 25 optimal weight: 0.0970 chunk 19 optimal weight: 0.0980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 485 GLN A 571 GLN B 485 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4215 r_free = 0.4215 target = 0.190701 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.4075 r_free = 0.4075 target = 0.175983 restraints weight = 11638.681| |-----------------------------------------------------------------------------| r_work (start): 0.4070 rms_B_bonded: 1.76 r_work: 0.3989 rms_B_bonded: 1.99 restraints_weight: 0.5000 r_work: 0.3867 rms_B_bonded: 3.59 restraints_weight: 0.2500 r_work (final): 0.3867 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7827 moved from start: 0.3445 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 3898 Z= 0.135 Angle : 0.559 5.419 5326 Z= 0.290 Chirality : 0.041 0.151 584 Planarity : 0.005 0.045 684 Dihedral : 4.927 14.369 492 Min Nonbonded Distance : 2.457 Molprobity Statistics. All-atom Clashscore : 4.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.07 % Favored : 96.93 % Rotamer: Outliers : 2.42 % Allowed : 18.36 % Favored : 79.23 % 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: -0.65 (0.38), residues: 456 helix: -0.34 (0.38), residues: 176 sheet: 0.06 (0.54), residues: 68 loop : -0.53 (0.43), residues: 212 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 591 HIS 0.004 0.002 HIS B 613 PHE 0.008 0.002 PHE A 617 TYR 0.009 0.001 TYR A 532 ARG 0.003 0.001 ARG A 567 Details of bonding type rmsd hydrogen bonds : bond 0.03868 ( 175) hydrogen bonds : angle 6.09593 ( 471) covalent geometry : bond 0.00316 ( 3898) covalent geometry : angle 0.55935 ( 5326) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 912 Ramachandran restraints generated. 456 Oldfield, 0 Emsley, 456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 912 Ramachandran restraints generated. 456 Oldfield, 0 Emsley, 456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 93 residues out of total 414 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 83 time to evaluate : 0.606 Fit side-chains revert: symmetry clash REVERT: B 514 GLU cc_start: 0.8085 (OUTLIER) cc_final: 0.6885 (tp30) REVERT: B 567 ARG cc_start: 0.7898 (mtm-85) cc_final: 0.7569 (mtm110) outliers start: 10 outliers final: 2 residues processed: 85 average time/residue: 2.2844 time to fit residues: 200.8559 Evaluate side-chains 80 residues out of total 414 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 77 time to evaluate : 0.545 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 517 THR Chi-restraints excluded: chain B residue 514 GLU Chi-restraints excluded: chain B residue 534 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 46 random chunks: chunk 2 optimal weight: 0.0670 chunk 8 optimal weight: 0.9990 chunk 34 optimal weight: 0.2980 chunk 7 optimal weight: 0.0870 chunk 37 optimal weight: 0.6980 chunk 35 optimal weight: 0.9990 chunk 15 optimal weight: 0.9980 chunk 20 optimal weight: 1.9990 chunk 23 optimal weight: 3.9990 chunk 4 optimal weight: 0.0030 chunk 5 optimal weight: 0.5980 overall best weight: 0.2106 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 571 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4262 r_free = 0.4262 target = 0.195568 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.4136 r_free = 0.4136 target = 0.181336 restraints weight = 11527.762| |-----------------------------------------------------------------------------| r_work (start): 0.4134 rms_B_bonded: 1.72 r_work: 0.4058 rms_B_bonded: 1.93 restraints_weight: 0.5000 r_work: 0.3943 rms_B_bonded: 3.49 restraints_weight: 0.2500 r_work (final): 0.3943 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7757 moved from start: 0.3656 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 3898 Z= 0.099 Angle : 0.518 5.667 5326 Z= 0.267 Chirality : 0.039 0.155 584 Planarity : 0.005 0.043 684 Dihedral : 4.518 13.684 492 Min Nonbonded Distance : 2.312 Molprobity Statistics. All-atom Clashscore : 4.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.75 % Favored : 98.25 % Rotamer: Outliers : 0.97 % Allowed : 20.29 % Favored : 78.74 % 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: -0.20 (0.38), residues: 456 helix: 0.18 (0.39), residues: 176 sheet: 0.01 (0.54), residues: 68 loop : -0.30 (0.44), residues: 212 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 561 HIS 0.004 0.001 HIS A 613 PHE 0.007 0.001 PHE B 617 TYR 0.006 0.001 TYR A 438 ARG 0.004 0.000 ARG A 567 Details of bonding type rmsd hydrogen bonds : bond 0.03183 ( 175) hydrogen bonds : angle 5.58086 ( 471) covalent geometry : bond 0.00224 ( 3898) covalent geometry : angle 0.51830 ( 5326) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 912 Ramachandran restraints generated. 456 Oldfield, 0 Emsley, 456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 912 Ramachandran restraints generated. 456 Oldfield, 0 Emsley, 456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 83 residues out of total 414 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 79 time to evaluate : 0.586 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 567 ARG cc_start: 0.7834 (mtm-85) cc_final: 0.7553 (mtm-85) REVERT: A 570 ILE cc_start: 0.8088 (mp) cc_final: 0.7867 (mm) REVERT: B 567 ARG cc_start: 0.7861 (mtm-85) cc_final: 0.7564 (mtm110) outliers start: 4 outliers final: 3 residues processed: 80 average time/residue: 2.3571 time to fit residues: 195.2012 Evaluate side-chains 77 residues out of total 414 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 74 time to evaluate : 0.611 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 467 LEU Chi-restraints excluded: chain A residue 517 THR Chi-restraints excluded: chain B residue 534 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 46 random chunks: chunk 6 optimal weight: 1.9990 chunk 8 optimal weight: 0.9990 chunk 7 optimal weight: 0.5980 chunk 0 optimal weight: 3.9990 chunk 34 optimal weight: 2.9990 chunk 3 optimal weight: 0.8980 chunk 32 optimal weight: 1.9990 chunk 29 optimal weight: 2.9990 chunk 39 optimal weight: 1.9990 chunk 11 optimal weight: 2.9990 chunk 13 optimal weight: 0.3980 overall best weight: 0.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 485 GLN A 571 GLN B 485 GLN B 571 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4203 r_free = 0.4203 target = 0.189345 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.4069 r_free = 0.4069 target = 0.174565 restraints weight = 11578.378| |-----------------------------------------------------------------------------| r_work (start): 0.4074 rms_B_bonded: 1.69 r_work: 0.3996 rms_B_bonded: 1.92 restraints_weight: 0.5000 r_work: 0.3880 rms_B_bonded: 3.46 restraints_weight: 0.2500 r_work (final): 0.3880 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7850 moved from start: 0.3826 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.027 3898 Z= 0.156 Angle : 0.558 5.573 5326 Z= 0.287 Chirality : 0.041 0.152 584 Planarity : 0.005 0.043 684 Dihedral : 4.605 15.191 492 Min Nonbonded Distance : 2.323 Molprobity Statistics. All-atom Clashscore : 5.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.29 % Favored : 96.71 % Rotamer: Outliers : 1.93 % Allowed : 19.32 % Favored : 78.74 % 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: -0.33 (0.38), residues: 456 helix: 0.13 (0.39), residues: 176 sheet: -0.01 (0.53), residues: 68 loop : -0.45 (0.43), residues: 212 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP A 455 HIS 0.004 0.001 HIS A 613 PHE 0.008 0.002 PHE B 516 TYR 0.011 0.002 TYR A 532 ARG 0.003 0.000 ARG B 519 Details of bonding type rmsd hydrogen bonds : bond 0.03786 ( 175) hydrogen bonds : angle 5.68401 ( 471) covalent geometry : bond 0.00372 ( 3898) covalent geometry : angle 0.55768 ( 5326) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 912 Ramachandran restraints generated. 456 Oldfield, 0 Emsley, 456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 912 Ramachandran restraints generated. 456 Oldfield, 0 Emsley, 456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 88 residues out of total 414 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 80 time to evaluate : 0.615 Fit side-chains revert: symmetry clash REVERT: A 567 ARG cc_start: 0.7875 (mtm-85) cc_final: 0.7472 (mtm110) REVERT: A 570 ILE cc_start: 0.8177 (mp) cc_final: 0.7957 (mm) REVERT: B 514 GLU cc_start: 0.8054 (OUTLIER) cc_final: 0.6968 (tp30) REVERT: B 567 ARG cc_start: 0.7885 (mtm-85) cc_final: 0.7575 (mtm110) outliers start: 8 outliers final: 4 residues processed: 81 average time/residue: 2.8131 time to fit residues: 236.5969 Evaluate side-chains 79 residues out of total 414 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 74 time to evaluate : 0.633 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 420 MET Chi-restraints excluded: chain A residue 467 LEU Chi-restraints excluded: chain A residue 517 THR Chi-restraints excluded: chain B residue 514 GLU Chi-restraints excluded: chain B residue 517 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 46 random chunks: chunk 35 optimal weight: 2.9990 chunk 15 optimal weight: 0.1980 chunk 21 optimal weight: 0.4980 chunk 28 optimal weight: 1.9990 chunk 26 optimal weight: 1.9990 chunk 25 optimal weight: 0.6980 chunk 1 optimal weight: 0.9980 chunk 4 optimal weight: 0.8980 chunk 20 optimal weight: 0.9990 chunk 16 optimal weight: 0.6980 chunk 44 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 571 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4226 r_free = 0.4226 target = 0.191853 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.4093 r_free = 0.4093 target = 0.177472 restraints weight = 11481.982| |-----------------------------------------------------------------------------| r_work (start): 0.4090 rms_B_bonded: 1.72 r_work: 0.4012 rms_B_bonded: 1.95 restraints_weight: 0.5000 r_work: 0.3889 rms_B_bonded: 3.55 restraints_weight: 0.2500 r_work (final): 0.3889 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7811 moved from start: 0.3997 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 3898 Z= 0.115 Angle : 0.529 5.651 5326 Z= 0.271 Chirality : 0.040 0.154 584 Planarity : 0.005 0.039 684 Dihedral : 4.399 14.070 492 Min Nonbonded Distance : 2.378 Molprobity Statistics. All-atom Clashscore : 5.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.85 % Favored : 97.15 % Rotamer: Outliers : 1.45 % Allowed : 20.29 % Favored : 78.26 % 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: -0.15 (0.39), residues: 456 helix: 0.38 (0.40), residues: 176 sheet: 0.04 (0.54), residues: 68 loop : -0.44 (0.44), residues: 212 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 561 HIS 0.004 0.002 HIS B 613 PHE 0.006 0.001 PHE B 617 TYR 0.007 0.001 TYR A 532 ARG 0.002 0.000 ARG A 567 Details of bonding type rmsd hydrogen bonds : bond 0.03331 ( 175) hydrogen bonds : angle 5.44880 ( 471) covalent geometry : bond 0.00270 ( 3898) covalent geometry : angle 0.52912 ( 5326) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 912 Ramachandran restraints generated. 456 Oldfield, 0 Emsley, 456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 912 Ramachandran restraints generated. 456 Oldfield, 0 Emsley, 456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 84 residues out of total 414 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 78 time to evaluate : 0.628 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 567 ARG cc_start: 0.7877 (mtm-85) cc_final: 0.7490 (mtm110) REVERT: A 570 ILE cc_start: 0.8165 (mp) cc_final: 0.7960 (mm) REVERT: B 567 ARG cc_start: 0.7854 (mtm-85) cc_final: 0.7554 (mtm110) outliers start: 6 outliers final: 3 residues processed: 79 average time/residue: 2.1417 time to fit residues: 175.5754 Evaluate side-chains 76 residues out of total 414 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 73 time to evaluate : 0.607 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 467 LEU Chi-restraints excluded: chain A residue 517 THR Chi-restraints excluded: chain B residue 517 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 46 random chunks: chunk 34 optimal weight: 1.9990 chunk 0 optimal weight: 3.9990 chunk 27 optimal weight: 2.9990 chunk 20 optimal weight: 1.9990 chunk 43 optimal weight: 1.9990 chunk 26 optimal weight: 1.9990 chunk 35 optimal weight: 0.9990 chunk 4 optimal weight: 1.9990 chunk 38 optimal weight: 0.8980 chunk 22 optimal weight: 0.8980 chunk 6 optimal weight: 0.7980 overall best weight: 1.1184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 571 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4189 r_free = 0.4189 target = 0.187802 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.4052 r_free = 0.4052 target = 0.173013 restraints weight = 11554.169| |-----------------------------------------------------------------------------| r_work (start): 0.4050 rms_B_bonded: 1.70 r_work: 0.3970 rms_B_bonded: 1.93 restraints_weight: 0.5000 r_work: 0.3853 rms_B_bonded: 3.46 restraints_weight: 0.2500 r_work (final): 0.3853 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7878 moved from start: 0.3994 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 3898 Z= 0.171 Angle : 0.572 5.549 5326 Z= 0.296 Chirality : 0.042 0.155 584 Planarity : 0.005 0.038 684 Dihedral : 4.591 15.306 492 Min Nonbonded Distance : 2.367 Molprobity Statistics. All-atom Clashscore : 6.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.17 % Favored : 95.83 % Rotamer: Outliers : 2.17 % Allowed : 19.57 % Favored : 78.26 % 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: -0.34 (0.38), residues: 456 helix: 0.28 (0.39), residues: 174 sheet: 0.03 (0.54), residues: 68 loop : -0.64 (0.43), residues: 214 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP B 591 HIS 0.005 0.002 HIS B 613 PHE 0.009 0.002 PHE B 516 TYR 0.012 0.002 TYR A 532 ARG 0.002 0.000 ARG A 476 Details of bonding type rmsd hydrogen bonds : bond 0.03868 ( 175) hydrogen bonds : angle 5.66649 ( 471) covalent geometry : bond 0.00406 ( 3898) covalent geometry : angle 0.57214 ( 5326) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 912 Ramachandran restraints generated. 456 Oldfield, 0 Emsley, 456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 912 Ramachandran restraints generated. 456 Oldfield, 0 Emsley, 456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 79 residues out of total 414 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 70 time to evaluate : 0.624 Fit side-chains revert: symmetry clash REVERT: A 567 ARG cc_start: 0.7879 (mtm-85) cc_final: 0.7502 (mtm110) REVERT: B 514 GLU cc_start: 0.8087 (OUTLIER) cc_final: 0.6958 (tp30) REVERT: B 567 ARG cc_start: 0.7871 (mtm-85) cc_final: 0.7573 (mtm110) outliers start: 9 outliers final: 3 residues processed: 75 average time/residue: 2.1392 time to fit residues: 166.6762 Evaluate side-chains 74 residues out of total 414 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 70 time to evaluate : 0.636 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 467 LEU Chi-restraints excluded: chain A residue 517 THR Chi-restraints excluded: chain B residue 514 GLU Chi-restraints excluded: chain B residue 517 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 46 random chunks: chunk 13 optimal weight: 1.9990 chunk 0 optimal weight: 3.9990 chunk 4 optimal weight: 1.9990 chunk 44 optimal weight: 1.9990 chunk 6 optimal weight: 0.9990 chunk 11 optimal weight: 0.8980 chunk 12 optimal weight: 0.5980 chunk 5 optimal weight: 0.5980 chunk 35 optimal weight: 0.6980 chunk 23 optimal weight: 3.9990 chunk 37 optimal weight: 0.6980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 571 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4206 r_free = 0.4206 target = 0.189911 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.4071 r_free = 0.4071 target = 0.175307 restraints weight = 11542.332| |-----------------------------------------------------------------------------| r_work (start): 0.4072 rms_B_bonded: 1.73 r_work: 0.3989 rms_B_bonded: 1.98 restraints_weight: 0.5000 r_work: 0.3869 rms_B_bonded: 3.55 restraints_weight: 0.2500 r_work (final): 0.3869 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7841 moved from start: 0.4089 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 3898 Z= 0.129 Angle : 0.551 5.946 5326 Z= 0.283 Chirality : 0.040 0.154 584 Planarity : 0.005 0.038 684 Dihedral : 4.428 15.189 492 Min Nonbonded Distance : 2.382 Molprobity Statistics. All-atom Clashscore : 5.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.85 % Favored : 97.15 % Rotamer: Outliers : 1.69 % Allowed : 20.05 % Favored : 78.26 % 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: -0.20 (0.39), residues: 456 helix: 0.39 (0.39), residues: 176 sheet: 0.11 (0.54), residues: 68 loop : -0.57 (0.44), residues: 212 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 561 HIS 0.004 0.002 HIS A 613 PHE 0.007 0.001 PHE A 516 TYR 0.008 0.001 TYR A 532 ARG 0.002 0.000 ARG A 476 Details of bonding type rmsd hydrogen bonds : bond 0.03451 ( 175) hydrogen bonds : angle 5.48134 ( 471) covalent geometry : bond 0.00304 ( 3898) covalent geometry : angle 0.55110 ( 5326) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 912 Ramachandran restraints generated. 456 Oldfield, 0 Emsley, 456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 912 Ramachandran restraints generated. 456 Oldfield, 0 Emsley, 456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 82 residues out of total 414 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 75 time to evaluate : 0.613 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 567 ARG cc_start: 0.7895 (mtm-85) cc_final: 0.7517 (mtm110) REVERT: B 567 ARG cc_start: 0.7864 (mtm-85) cc_final: 0.7570 (mtm110) outliers start: 7 outliers final: 4 residues processed: 79 average time/residue: 2.2841 time to fit residues: 187.4488 Evaluate side-chains 77 residues out of total 414 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 73 time to evaluate : 0.750 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 467 LEU Chi-restraints excluded: chain A residue 517 THR Chi-restraints excluded: chain B residue 467 LEU Chi-restraints excluded: chain B residue 517 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 46 random chunks: chunk 41 optimal weight: 3.9990 chunk 21 optimal weight: 1.9990 chunk 18 optimal weight: 3.9990 chunk 45 optimal weight: 1.9990 chunk 24 optimal weight: 0.9980 chunk 11 optimal weight: 0.0980 chunk 35 optimal weight: 0.9990 chunk 19 optimal weight: 0.6980 chunk 1 optimal weight: 0.8980 chunk 28 optimal weight: 1.9990 chunk 44 optimal weight: 0.1980 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 571 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4220 r_free = 0.4220 target = 0.191074 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.4088 r_free = 0.4088 target = 0.176497 restraints weight = 11653.387| |-----------------------------------------------------------------------------| r_work (start): 0.4084 rms_B_bonded: 1.70 r_work: 0.4005 rms_B_bonded: 1.94 restraints_weight: 0.5000 r_work: 0.3887 rms_B_bonded: 3.51 restraints_weight: 0.2500 r_work (final): 0.3887 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7831 moved from start: 0.4208 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 3898 Z= 0.121 Angle : 0.550 6.553 5326 Z= 0.283 Chirality : 0.040 0.155 584 Planarity : 0.004 0.037 684 Dihedral : 4.332 15.167 492 Min Nonbonded Distance : 2.411 Molprobity Statistics. All-atom Clashscore : 6.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.29 % Favored : 96.71 % Rotamer: Outliers : 1.69 % Allowed : 21.01 % Favored : 77.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.06 (0.39), residues: 456 helix: 0.57 (0.40), residues: 174 sheet: 0.16 (0.55), residues: 68 loop : -0.54 (0.44), residues: 214 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 561 HIS 0.004 0.002 HIS B 613 PHE 0.008 0.001 PHE B 582 TYR 0.007 0.001 TYR B 532 ARG 0.002 0.000 ARG B 606 Details of bonding type rmsd hydrogen bonds : bond 0.03310 ( 175) hydrogen bonds : angle 5.32433 ( 471) covalent geometry : bond 0.00288 ( 3898) covalent geometry : angle 0.55037 ( 5326) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 912 Ramachandran restraints generated. 456 Oldfield, 0 Emsley, 456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 912 Ramachandran restraints generated. 456 Oldfield, 0 Emsley, 456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 81 residues out of total 414 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 74 time to evaluate : 1.093 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 567 ARG cc_start: 0.7912 (mtm-85) cc_final: 0.7544 (mtm110) REVERT: B 567 ARG cc_start: 0.7872 (mtm-85) cc_final: 0.7593 (mtm110) REVERT: B 602 GLU cc_start: 0.7613 (mp0) cc_final: 0.7134 (mt-10) outliers start: 7 outliers final: 4 residues processed: 79 average time/residue: 2.0828 time to fit residues: 171.1770 Evaluate side-chains 80 residues out of total 414 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 76 time to evaluate : 0.557 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 467 LEU Chi-restraints excluded: chain A residue 517 THR Chi-restraints excluded: chain B residue 467 LEU Chi-restraints excluded: chain B residue 517 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 46 random chunks: chunk 34 optimal weight: 2.9990 chunk 5 optimal weight: 0.8980 chunk 41 optimal weight: 3.9990 chunk 10 optimal weight: 1.9990 chunk 0 optimal weight: 3.9990 chunk 8 optimal weight: 0.9990 chunk 30 optimal weight: 0.6980 chunk 44 optimal weight: 1.9990 chunk 35 optimal weight: 0.5980 chunk 32 optimal weight: 0.5980 chunk 42 optimal weight: 0.7980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 571 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4206 r_free = 0.4206 target = 0.189483 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.4073 r_free = 0.4073 target = 0.175205 restraints weight = 11674.286| |-----------------------------------------------------------------------------| r_work (start): 0.4107 rms_B_bonded: 1.73 r_work: 0.4021 rms_B_bonded: 1.98 restraints_weight: 0.5000 r_work: 0.3898 rms_B_bonded: 3.60 restraints_weight: 0.2500 r_work (final): 0.3898 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7837 moved from start: 0.4216 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 3898 Z= 0.133 Angle : 0.558 5.629 5326 Z= 0.287 Chirality : 0.040 0.155 584 Planarity : 0.004 0.037 684 Dihedral : 4.331 15.131 492 Min Nonbonded Distance : 2.414 Molprobity Statistics. All-atom Clashscore : 6.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.29 % Favored : 96.71 % Rotamer: Outliers : 1.45 % Allowed : 21.74 % Favored : 76.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: -0.06 (0.39), residues: 456 helix: 0.56 (0.39), residues: 176 sheet: 0.14 (0.55), residues: 68 loop : -0.52 (0.44), residues: 212 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 561 HIS 0.004 0.001 HIS B 613 PHE 0.007 0.001 PHE A 516 TYR 0.009 0.001 TYR A 532 ARG 0.002 0.000 ARG A 476 Details of bonding type rmsd hydrogen bonds : bond 0.03438 ( 175) hydrogen bonds : angle 5.36022 ( 471) covalent geometry : bond 0.00317 ( 3898) covalent geometry : angle 0.55810 ( 5326) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 912 Ramachandran restraints generated. 456 Oldfield, 0 Emsley, 456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 912 Ramachandran restraints generated. 456 Oldfield, 0 Emsley, 456 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 82 residues out of total 414 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 76 time to evaluate : 1.084 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 567 ARG cc_start: 0.7892 (mtm-85) cc_final: 0.7521 (mtm110) REVERT: B 567 ARG cc_start: 0.7860 (mtm-85) cc_final: 0.7580 (mtm110) outliers start: 6 outliers final: 4 residues processed: 81 average time/residue: 2.0881 time to fit residues: 175.7185 Evaluate side-chains 79 residues out of total 414 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 75 time to evaluate : 0.593 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 467 LEU Chi-restraints excluded: chain A residue 517 THR Chi-restraints excluded: chain B residue 467 LEU Chi-restraints excluded: chain B residue 517 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 46 random chunks: chunk 38 optimal weight: 0.8980 chunk 7 optimal weight: 1.9990 chunk 33 optimal weight: 1.9990 chunk 4 optimal weight: 0.9980 chunk 11 optimal weight: 1.9990 chunk 40 optimal weight: 2.9990 chunk 5 optimal weight: 0.6980 chunk 20 optimal weight: 0.9980 chunk 2 optimal weight: 0.6980 chunk 0 optimal weight: 3.9990 chunk 26 optimal weight: 2.9990 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 571 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4193 r_free = 0.4193 target = 0.188202 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.4059 r_free = 0.4059 target = 0.173797 restraints weight = 11577.647| |-----------------------------------------------------------------------------| r_work (start): 0.4056 rms_B_bonded: 1.69 r_work: 0.3976 rms_B_bonded: 1.93 restraints_weight: 0.5000 r_work: 0.3858 rms_B_bonded: 3.48 restraints_weight: 0.2500 r_work (final): 0.3858 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7855 moved from start: 0.4355 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 3898 Z= 0.145 Angle : 0.570 6.090 5326 Z= 0.295 Chirality : 0.041 0.155 584 Planarity : 0.005 0.038 684 Dihedral : 4.404 15.132 492 Min Nonbonded Distance : 2.412 Molprobity Statistics. All-atom Clashscore : 6.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.51 % Favored : 96.49 % Rotamer: Outliers : 0.97 % Allowed : 22.22 % Favored : 76.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: -0.12 (0.38), residues: 456 helix: 0.57 (0.39), residues: 174 sheet: 0.07 (0.54), residues: 68 loop : -0.58 (0.43), residues: 214 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 561 HIS 0.005 0.001 HIS B 613 PHE 0.008 0.002 PHE B 582 TYR 0.009 0.001 TYR B 532 ARG 0.002 0.000 ARG B 606 Details of bonding type rmsd hydrogen bonds : bond 0.03560 ( 175) hydrogen bonds : angle 5.43706 ( 471) covalent geometry : bond 0.00345 ( 3898) covalent geometry : angle 0.57001 ( 5326) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7084.71 seconds wall clock time: 124 minutes 14.52 seconds (7454.52 seconds total)