Starting phenix.real_space_refine on Sat Dec 28 02:06:35 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9etm_19944/12_2024/9etm_19944.cif Found real_map, /net/cci-nas-00/data/ceres_data/9etm_19944/12_2024/9etm_19944.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.35 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9etm_19944/12_2024/9etm_19944.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9etm_19944/12_2024/9etm_19944.map" model { file = "/net/cci-nas-00/data/ceres_data/9etm_19944/12_2024/9etm_19944.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9etm_19944/12_2024/9etm_19944.cif" } resolution = 3.35 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= 0.015 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 5 5.49 5 S 32 5.16 5 C 4810 2.51 5 N 1219 2.21 5 O 1338 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 3 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5532/modules/chem_data/mon_lib" Total number of atoms: 7404 Number of models: 1 Model: "" Number of chains: 15 Chain: "G" Number of atoms: 344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 42, 344 Classifications: {'peptide': 42} Link IDs: {'PTRANS': 1, 'TRANS': 40} Chain: "I" Number of atoms: 304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 39, 304 Classifications: {'peptide': 39} Link IDs: {'PTRANS': 3, 'TRANS': 35} Chain: "E" Number of atoms: 365 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 365 Classifications: {'peptide': 46} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 41} Chain: "C" Number of atoms: 377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 47, 377 Classifications: {'peptide': 47} Link IDs: {'PTRANS': 1, 'TRANS': 45} Chain: "A" Number of atoms: 2207 Number of conformers: 1 Conformer: "" Number of residues, atoms: 290, 2207 Classifications: {'peptide': 290} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 277} Chain: "H" Number of atoms: 344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 42, 344 Classifications: {'peptide': 42} Link IDs: {'PTRANS': 1, 'TRANS': 40} Chain: "J" Number of atoms: 304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 39, 304 Classifications: {'peptide': 39} Link IDs: {'PTRANS': 3, 'TRANS': 35} Chain: "F" Number of atoms: 365 Number of conformers: 1 Conformer: "" Number of residues, atoms: 46, 365 Classifications: {'peptide': 46} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 41} Chain: "D" Number of atoms: 377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 47, 377 Classifications: {'peptide': 47} Link IDs: {'PTRANS': 1, 'TRANS': 45} Chain: "B" Number of atoms: 2207 Number of conformers: 1 Conformer: "" Number of residues, atoms: 290, 2207 Classifications: {'peptide': 290} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 277} Chain: "G" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 42 Unusual residues: {'PLC': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 42 Unusual residues: {'PLC': 1} Classifications: {'undetermined': 1} Chain: "H" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 42 Unusual residues: {'PLC': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 42 Unusual residues: {'PLC': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 42 Unusual residues: {'PLC': 1} Classifications: {'undetermined': 1} Time building chain proxies: 5.61, per 1000 atoms: 0.76 Number of scatterers: 7404 At special positions: 0 Unit cell: (94.581, 133.083, 95.418, 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 32 16.00 P 5 15.00 O 1338 8.00 N 1219 7.00 C 4810 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS A 70 " - pdb=" SG CYS A 256 " distance=2.04 Simple disulfide: pdb=" SG CYS B 70 " - pdb=" SG CYS B 256 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 1.78 Conformation dependent library (CDL) restraints added in 953.8 milliseconds 1816 Ramachandran restraints generated. 908 Oldfield, 0 Emsley, 908 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1700 Finding SS restraints... Secondary structure from input PDB file: 18 helices and 2 sheets defined 34.8% alpha, 37.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.78 Creating SS restraints... Processing helix chain 'G' and resid 7 through 16 removed outlier: 4.078A pdb=" N SER G 13 " --> pdb=" O SER G 9 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ILE G 14 " --> pdb=" O ILE G 10 " (cutoff:3.500A) Processing helix chain 'G' and resid 17 through 41 Processing helix chain 'I' and resid 11 through 45 removed outlier: 4.114A pdb=" N GLN I 15 " --> pdb=" O PRO I 11 " (cutoff:3.500A) Proline residue: I 40 - end of helix Processing helix chain 'E' and resid 10 through 38 removed outlier: 4.304A pdb=" N GLY E 16 " --> pdb=" O GLY E 12 " (cutoff:3.500A) removed outlier: 5.473A pdb=" N VAL E 27 " --> pdb=" O HIS E 23 " (cutoff:3.500A) Proline residue: E 28 - end of helix Processing helix chain 'E' and resid 48 through 53 Processing helix chain 'C' and resid 78 through 104 Processing helix chain 'C' and resid 104 through 123 Processing helix chain 'A' and resid 62 through 68 Processing helix chain 'A' and resid 291 through 293 No H-bonds generated for 'chain 'A' and resid 291 through 293' Processing helix chain 'H' and resid 8 through 16 removed outlier: 3.989A pdb=" N SER H 13 " --> pdb=" O SER H 9 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ILE H 14 " --> pdb=" O ILE H 10 " (cutoff:3.500A) Processing helix chain 'H' and resid 17 through 41 Processing helix chain 'J' and resid 11 through 45 removed outlier: 4.133A pdb=" N GLN J 15 " --> pdb=" O PRO J 11 " (cutoff:3.500A) Proline residue: J 40 - end of helix Processing helix chain 'F' and resid 10 through 38 removed outlier: 4.321A pdb=" N GLY F 16 " --> pdb=" O GLY F 12 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N VAL F 27 " --> pdb=" O HIS F 23 " (cutoff:3.500A) Proline residue: F 28 - end of helix Processing helix chain 'F' and resid 47 through 52 Processing helix chain 'D' and resid 78 through 104 Processing helix chain 'D' and resid 104 through 123 Processing helix chain 'B' and resid 62 through 68 Processing helix chain 'B' and resid 291 through 293 No H-bonds generated for 'chain 'B' and resid 291 through 293' Processing sheet with id=AA1, first strand: chain 'A' and resid 80 through 90 removed outlier: 6.144A pdb=" N PHE A 93 " --> pdb=" O LEU A 89 " (cutoff:3.500A) removed outlier: 6.471A pdb=" N GLN A 161 " --> pdb=" O VAL A 165 " (cutoff:3.500A) removed outlier: 4.918A pdb=" N VAL A 165 " --> pdb=" O GLN A 161 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N LEU A 209 " --> pdb=" O VAL A 205 " (cutoff:3.500A) removed outlier: 6.358A pdb=" N LEU A 265 " --> pdb=" O ALA A 261 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N GLN A 306 " --> pdb=" O ASP A 302 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 80 through 90 removed outlier: 6.201A pdb=" N PHE B 93 " --> pdb=" O LEU B 89 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N GLN B 161 " --> pdb=" O VAL B 165 " (cutoff:3.500A) removed outlier: 5.020A pdb=" N VAL B 165 " --> pdb=" O GLN B 161 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N LEU B 209 " --> pdb=" O VAL B 205 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N GLY B 252 " --> pdb=" O GLY B 249 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N LEU B 265 " --> pdb=" O ALA B 261 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N GLN B 306 " --> pdb=" O ASP B 302 " (cutoff:3.500A) 531 hydrogen bonds defined for protein. 1530 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: 2.28 Time building geometry restraints manager: 2.04 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 1388 1.33 - 1.45: 1907 1.45 - 1.58: 4206 1.58 - 1.70: 10 1.70 - 1.83: 54 Bond restraints: 7565 Sorted by residual: bond pdb=" CG LEU A 295 " pdb=" CD1 LEU A 295 " ideal model delta sigma weight residual 1.521 1.495 0.026 3.30e-02 9.18e+02 6.38e-01 bond pdb=" CG LEU A 311 " pdb=" CD2 LEU A 311 " ideal model delta sigma weight residual 1.521 1.498 0.023 3.30e-02 9.18e+02 4.92e-01 bond pdb=" CG LEU B 295 " pdb=" CD1 LEU B 295 " ideal model delta sigma weight residual 1.521 1.498 0.023 3.30e-02 9.18e+02 4.70e-01 bond pdb=" CB GLU B 270 " pdb=" CG GLU B 270 " ideal model delta sigma weight residual 1.520 1.499 0.021 3.00e-02 1.11e+03 4.68e-01 bond pdb=" CG LEU B 311 " pdb=" CD2 LEU B 311 " ideal model delta sigma weight residual 1.521 1.499 0.022 3.30e-02 9.18e+02 4.46e-01 ... (remaining 7560 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.48: 9847 1.48 - 2.96: 312 2.96 - 4.44: 47 4.44 - 5.93: 14 5.93 - 7.41: 1 Bond angle restraints: 10221 Sorted by residual: angle pdb=" N PHE G 40 " pdb=" CA PHE G 40 " pdb=" C PHE G 40 " ideal model delta sigma weight residual 112.87 117.03 -4.16 1.20e+00 6.94e-01 1.20e+01 angle pdb=" N GLY A 309 " pdb=" CA GLY A 309 " pdb=" C GLY A 309 " ideal model delta sigma weight residual 113.18 107.72 5.46 2.37e+00 1.78e-01 5.30e+00 angle pdb=" N TRP F 24 " pdb=" CA TRP F 24 " pdb=" C TRP F 24 " ideal model delta sigma weight residual 112.23 115.12 -2.89 1.26e+00 6.30e-01 5.26e+00 angle pdb=" N SER B 122 " pdb=" CA SER B 122 " pdb=" C SER B 122 " ideal model delta sigma weight residual 109.81 114.77 -4.96 2.21e+00 2.05e-01 5.04e+00 angle pdb=" CA CYS B 256 " pdb=" CB CYS B 256 " pdb=" SG CYS B 256 " ideal model delta sigma weight residual 114.40 119.50 -5.10 2.30e+00 1.89e-01 4.92e+00 ... (remaining 10216 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.35: 4387 34.35 - 68.70: 109 68.70 - 103.04: 15 103.04 - 137.39: 10 137.39 - 171.74: 2 Dihedral angle restraints: 4523 sinusoidal: 1877 harmonic: 2646 Sorted by residual: dihedral pdb=" CA LEU B 311 " pdb=" C LEU B 311 " pdb=" N GLU B 312 " pdb=" CA GLU B 312 " ideal model delta harmonic sigma weight residual 180.00 150.54 29.46 0 5.00e+00 4.00e-02 3.47e+01 dihedral pdb=" CA TRP A 305 " pdb=" C TRP A 305 " pdb=" N GLN A 306 " pdb=" CA GLN A 306 " ideal model delta harmonic sigma weight residual 180.00 151.17 28.83 0 5.00e+00 4.00e-02 3.32e+01 dihedral pdb=" CA LEU A 318 " pdb=" C LEU A 318 " pdb=" N PRO A 319 " pdb=" CA PRO A 319 " ideal model delta harmonic sigma weight residual -180.00 -151.42 -28.58 0 5.00e+00 4.00e-02 3.27e+01 ... (remaining 4520 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.072: 1016 0.072 - 0.143: 108 0.143 - 0.215: 2 0.215 - 0.286: 0 0.286 - 0.358: 1 Chirality restraints: 1127 Sorted by residual: chirality pdb=" CA PHE G 40 " pdb=" N PHE G 40 " pdb=" C PHE G 40 " pdb=" CB PHE G 40 " both_signs ideal model delta sigma weight residual False 2.51 2.15 0.36 2.00e-01 2.50e+01 3.21e+00 chirality pdb=" CA ILE B 99 " pdb=" N ILE B 99 " pdb=" C ILE B 99 " pdb=" CB ILE B 99 " both_signs ideal model delta sigma weight residual False 2.43 2.60 -0.17 2.00e-01 2.50e+01 6.91e-01 chirality pdb=" CA ILE A 99 " pdb=" N ILE A 99 " pdb=" C ILE A 99 " pdb=" CB ILE A 99 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.31e-01 ... (remaining 1124 not shown) Planarity restraints: 1286 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG D 113 " -0.269 9.50e-02 1.11e+02 1.21e-01 1.04e+01 pdb=" NE ARG D 113 " 0.023 2.00e-02 2.50e+03 pdb=" CZ ARG D 113 " -0.018 2.00e-02 2.50e+03 pdb=" NH1 ARG D 113 " 0.010 2.00e-02 2.50e+03 pdb=" NH2 ARG D 113 " -0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG C 113 " 0.246 9.50e-02 1.11e+02 1.10e-01 7.90e+00 pdb=" NE ARG C 113 " -0.019 2.00e-02 2.50e+03 pdb=" CZ ARG C 113 " 0.009 2.00e-02 2.50e+03 pdb=" NH1 ARG C 113 " -0.006 2.00e-02 2.50e+03 pdb=" NH2 ARG C 113 " 0.005 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR B 286 " -0.005 2.00e-02 2.50e+03 1.32e-02 3.49e+00 pdb=" CG TYR B 286 " 0.006 2.00e-02 2.50e+03 pdb=" CD1 TYR B 286 " -0.013 2.00e-02 2.50e+03 pdb=" CD2 TYR B 286 " -0.007 2.00e-02 2.50e+03 pdb=" CE1 TYR B 286 " 0.012 2.00e-02 2.50e+03 pdb=" CE2 TYR B 286 " 0.007 2.00e-02 2.50e+03 pdb=" CZ TYR B 286 " 0.021 2.00e-02 2.50e+03 pdb=" OH TYR B 286 " -0.022 2.00e-02 2.50e+03 ... (remaining 1283 not shown) Histogram of nonbonded interaction distances: 2.38 - 2.88: 2732 2.88 - 3.39: 7049 3.39 - 3.89: 11692 3.89 - 4.40: 13093 4.40 - 4.90: 23915 Nonbonded interactions: 58481 Sorted by model distance: nonbonded pdb=" OH TYR A 257 " pdb=" OE1 GLN A 259 " model vdw 2.377 3.040 nonbonded pdb=" OH TYR B 257 " pdb=" OE1 GLN B 259 " model vdw 2.401 3.040 nonbonded pdb=" NH1 ARG B 110 " pdb=" OD1 ASP B 133 " model vdw 2.440 3.120 nonbonded pdb=" O VAL C 107 " pdb=" OG1 THR C 111 " model vdw 2.443 3.040 nonbonded pdb=" O2 PLC C 401 " pdb=" O3 PLC C 401 " model vdw 2.444 2.432 ... (remaining 58476 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 Found NCS groups: ncs_group { reference = chain 'A' selection = (chain 'B' and resid 55 through 344) } ncs_group { reference = chain 'C' selection = chain 'D' } ncs_group { reference = chain 'E' selection = chain 'F' } ncs_group { reference = chain 'G' selection = chain 'H' } ncs_group { reference = chain 'I' selection = chain 'J' } 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: 3.310 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.290 Check model and map are aligned: 0.060 Set scattering table: 0.090 Process input model: 20.610 Find NCS groups from input model: 0.250 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.880 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 27.540 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7371 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 : 0.003 0.026 7565 Z= 0.174 Angle : 0.643 7.406 10221 Z= 0.359 Chirality : 0.044 0.358 1127 Planarity : 0.007 0.121 1286 Dihedral : 17.420 171.741 2817 Min Nonbonded Distance : 2.377 Molprobity Statistics. All-atom Clashscore : 2.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.75 % Favored : 97.25 % Rotamer: Outliers : 0.00 % Allowed : 2.45 % Favored : 97.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % 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: -0.09 (0.27), residues: 908 helix: -0.30 (0.26), residues: 282 sheet: 0.55 (0.26), residues: 394 loop : -0.49 (0.46), residues: 232 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.004 TRP A 305 HIS 0.007 0.002 HIS B 330 PHE 0.016 0.003 PHE B 127 TYR 0.022 0.006 TYR B 286 ARG 0.021 0.003 ARG D 113 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1816 Ramachandran restraints generated. 908 Oldfield, 0 Emsley, 908 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1816 Ramachandran restraints generated. 908 Oldfield, 0 Emsley, 908 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 191 residues out of total 774 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 191 time to evaluate : 0.855 Fit side-chains REVERT: C 115 GLN cc_start: 0.7925 (tm-30) cc_final: 0.7667 (tm-30) REVERT: D 115 GLN cc_start: 0.7868 (tm-30) cc_final: 0.7620 (tm-30) REVERT: B 155 LYS cc_start: 0.7458 (mttp) cc_final: 0.7038 (mtpt) outliers start: 0 outliers final: 0 residues processed: 191 average time/residue: 0.1855 time to fit residues: 47.5538 Evaluate side-chains 130 residues out of total 774 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 130 time to evaluate : 0.798 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 74 optimal weight: 3.9990 chunk 66 optimal weight: 3.9990 chunk 37 optimal weight: 0.9980 chunk 22 optimal weight: 4.9990 chunk 44 optimal weight: 10.0000 chunk 35 optimal weight: 0.0010 chunk 68 optimal weight: 0.9990 chunk 26 optimal weight: 3.9990 chunk 41 optimal weight: 0.4980 chunk 51 optimal weight: 4.9990 chunk 79 optimal weight: 1.9990 overall best weight: 0.8990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 97 HIS J 8 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7385 moved from start: 0.2028 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 7565 Z= 0.248 Angle : 0.746 14.542 10221 Z= 0.387 Chirality : 0.048 0.197 1127 Planarity : 0.005 0.041 1286 Dihedral : 16.912 168.371 1171 Min Nonbonded Distance : 2.434 Molprobity Statistics. All-atom Clashscore : 6.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.98 % Favored : 98.02 % Rotamer: Outliers : 2.97 % Allowed : 9.17 % Favored : 87.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % 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: 0.76 (0.28), residues: 908 helix: 1.24 (0.29), residues: 288 sheet: 0.37 (0.25), residues: 394 loop : 0.06 (0.48), residues: 226 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 244 HIS 0.004 0.001 HIS B 254 PHE 0.022 0.002 PHE I 29 TYR 0.016 0.002 TYR F 32 ARG 0.003 0.000 ARG A 110 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1816 Ramachandran restraints generated. 908 Oldfield, 0 Emsley, 908 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1816 Ramachandran restraints generated. 908 Oldfield, 0 Emsley, 908 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 166 residues out of total 774 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 143 time to evaluate : 0.836 Fit side-chains REVERT: C 115 GLN cc_start: 0.7953 (tm-30) cc_final: 0.7670 (tm-30) REVERT: A 298 ARG cc_start: 0.7713 (mtm-85) cc_final: 0.6691 (mtm-85) REVERT: D 91 ASN cc_start: 0.6250 (m-40) cc_final: 0.6028 (t0) REVERT: D 108 ILE cc_start: 0.7983 (mt) cc_final: 0.7774 (tp) REVERT: D 115 GLN cc_start: 0.7842 (tm-30) cc_final: 0.7586 (tm-30) REVERT: B 155 LYS cc_start: 0.7437 (mttp) cc_final: 0.7019 (mtpt) REVERT: B 298 ARG cc_start: 0.7794 (mtm-85) cc_final: 0.6773 (mtm-85) outliers start: 23 outliers final: 16 residues processed: 158 average time/residue: 0.1919 time to fit residues: 40.9679 Evaluate side-chains 143 residues out of total 774 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 127 time to evaluate : 0.807 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain I residue 7 SER Chi-restraints excluded: chain E residue 36 MET Chi-restraints excluded: chain A residue 100 ASN Chi-restraints excluded: chain A residue 107 SER Chi-restraints excluded: chain A residue 125 GLU Chi-restraints excluded: chain A residue 172 THR Chi-restraints excluded: chain A residue 259 GLN Chi-restraints excluded: chain A residue 277 MET Chi-restraints excluded: chain A residue 281 VAL Chi-restraints excluded: chain A residue 325 SER Chi-restraints excluded: chain J residue 7 SER Chi-restraints excluded: chain F residue 36 MET Chi-restraints excluded: chain D residue 93 SER Chi-restraints excluded: chain B residue 125 GLU Chi-restraints excluded: chain B residue 277 MET Chi-restraints excluded: chain B residue 325 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 44 optimal weight: 10.0000 chunk 24 optimal weight: 0.9980 chunk 66 optimal weight: 3.9990 chunk 54 optimal weight: 6.9990 chunk 22 optimal weight: 3.9990 chunk 80 optimal weight: 0.9980 chunk 86 optimal weight: 1.9990 chunk 71 optimal weight: 0.9980 chunk 79 optimal weight: 0.9990 chunk 27 optimal weight: 0.0980 chunk 64 optimal weight: 0.7980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 8 GLN C 120 HIS A 141 ASN A 159 GLN A 254 HIS B 254 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7379 moved from start: 0.2500 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 7565 Z= 0.223 Angle : 0.695 10.775 10221 Z= 0.358 Chirality : 0.046 0.199 1127 Planarity : 0.004 0.043 1286 Dihedral : 16.088 165.756 1171 Min Nonbonded Distance : 2.426 Molprobity Statistics. All-atom Clashscore : 7.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.87 % Favored : 98.13 % Rotamer: Outliers : 3.10 % Allowed : 11.37 % Favored : 85.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % 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: 0.80 (0.28), residues: 908 helix: 1.32 (0.28), residues: 298 sheet: 0.37 (0.26), residues: 392 loop : 0.02 (0.47), residues: 218 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP D 94 HIS 0.006 0.002 HIS C 120 PHE 0.016 0.002 PHE I 29 TYR 0.016 0.002 TYR B 115 ARG 0.003 0.000 ARG A 226 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1816 Ramachandran restraints generated. 908 Oldfield, 0 Emsley, 908 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1816 Ramachandran restraints generated. 908 Oldfield, 0 Emsley, 908 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 162 residues out of total 774 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 138 time to evaluate : 0.738 Fit side-chains revert: symmetry clash REVERT: C 115 GLN cc_start: 0.7971 (tm-30) cc_final: 0.7665 (tm-30) REVERT: J 7 SER cc_start: 0.8680 (OUTLIER) cc_final: 0.8343 (p) REVERT: D 115 GLN cc_start: 0.7822 (tm-30) cc_final: 0.7505 (tm-30) REVERT: B 298 ARG cc_start: 0.7744 (mtm-85) cc_final: 0.6626 (mtm-85) outliers start: 24 outliers final: 17 residues processed: 148 average time/residue: 0.1920 time to fit residues: 38.3271 Evaluate side-chains 140 residues out of total 774 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 122 time to evaluate : 0.822 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain I residue 7 SER Chi-restraints excluded: chain E residue 15 VAL Chi-restraints excluded: chain E residue 36 MET Chi-restraints excluded: chain A residue 100 ASN Chi-restraints excluded: chain A residue 107 SER Chi-restraints excluded: chain A residue 125 GLU Chi-restraints excluded: chain A residue 144 VAL Chi-restraints excluded: chain A residue 172 THR Chi-restraints excluded: chain A residue 277 MET Chi-restraints excluded: chain A residue 325 SER Chi-restraints excluded: chain J residue 7 SER Chi-restraints excluded: chain J residue 45 HIS Chi-restraints excluded: chain F residue 36 MET Chi-restraints excluded: chain B residue 125 GLU Chi-restraints excluded: chain B residue 144 VAL Chi-restraints excluded: chain B residue 277 MET Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain B residue 325 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 79 optimal weight: 2.9990 chunk 60 optimal weight: 0.5980 chunk 41 optimal weight: 0.6980 chunk 8 optimal weight: 3.9990 chunk 38 optimal weight: 0.9980 chunk 53 optimal weight: 0.7980 chunk 80 optimal weight: 0.9980 chunk 85 optimal weight: 0.0980 chunk 76 optimal weight: 6.9990 chunk 22 optimal weight: 2.9990 chunk 70 optimal weight: 3.9990 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 120 HIS B 146 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7359 moved from start: 0.2905 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 7565 Z= 0.203 Angle : 0.661 10.503 10221 Z= 0.340 Chirality : 0.045 0.189 1127 Planarity : 0.004 0.045 1286 Dihedral : 15.323 164.527 1171 Min Nonbonded Distance : 2.428 Molprobity Statistics. All-atom Clashscore : 7.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.20 % Favored : 97.80 % Rotamer: Outliers : 2.84 % Allowed : 13.44 % Favored : 83.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.09 (0.29), residues: 908 helix: 1.65 (0.28), residues: 298 sheet: 0.42 (0.26), residues: 392 loop : 0.28 (0.48), residues: 218 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP D 94 HIS 0.006 0.001 HIS B 146 PHE 0.021 0.002 PHE D 109 TYR 0.017 0.001 TYR A 115 ARG 0.002 0.000 ARG B 226 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1816 Ramachandran restraints generated. 908 Oldfield, 0 Emsley, 908 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1816 Ramachandran restraints generated. 908 Oldfield, 0 Emsley, 908 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 161 residues out of total 774 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 139 time to evaluate : 0.811 Fit side-chains REVERT: C 115 GLN cc_start: 0.7878 (tm-30) cc_final: 0.7576 (tm-30) REVERT: A 231 MET cc_start: 0.7149 (tpt) cc_final: 0.6899 (tpt) REVERT: D 115 GLN cc_start: 0.7841 (tm-30) cc_final: 0.7530 (tm-30) outliers start: 22 outliers final: 20 residues processed: 145 average time/residue: 0.1982 time to fit residues: 38.7506 Evaluate side-chains 145 residues out of total 774 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 125 time to evaluate : 0.840 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 15 VAL Chi-restraints excluded: chain E residue 36 MET Chi-restraints excluded: chain A residue 100 ASN Chi-restraints excluded: chain A residue 107 SER Chi-restraints excluded: chain A residue 125 GLU Chi-restraints excluded: chain A residue 144 VAL Chi-restraints excluded: chain A residue 172 THR Chi-restraints excluded: chain A residue 277 MET Chi-restraints excluded: chain A residue 321 THR Chi-restraints excluded: chain A residue 325 SER Chi-restraints excluded: chain J residue 26 PHE Chi-restraints excluded: chain J residue 45 HIS Chi-restraints excluded: chain F residue 36 MET Chi-restraints excluded: chain B residue 125 GLU Chi-restraints excluded: chain B residue 144 VAL Chi-restraints excluded: chain B residue 172 THR Chi-restraints excluded: chain B residue 223 VAL Chi-restraints excluded: chain B residue 277 MET Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain B residue 325 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 48 optimal weight: 0.0770 chunk 1 optimal weight: 3.9990 chunk 63 optimal weight: 8.9990 chunk 35 optimal weight: 2.9990 chunk 72 optimal weight: 5.9990 chunk 58 optimal weight: 0.8980 chunk 0 optimal weight: 7.9990 chunk 43 optimal weight: 0.9990 chunk 76 optimal weight: 0.7980 chunk 21 optimal weight: 3.9990 chunk 28 optimal weight: 7.9990 overall best weight: 1.1542 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 146 HIS B 97 HIS B 146 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7428 moved from start: 0.3210 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 7565 Z= 0.275 Angle : 0.714 10.471 10221 Z= 0.362 Chirality : 0.046 0.182 1127 Planarity : 0.004 0.045 1286 Dihedral : 15.453 163.900 1171 Min Nonbonded Distance : 2.414 Molprobity Statistics. All-atom Clashscore : 9.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.31 % Favored : 97.69 % Rotamer: Outliers : 3.75 % Allowed : 14.73 % Favored : 81.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % 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: 0.92 (0.29), residues: 908 helix: 1.56 (0.28), residues: 310 sheet: 0.35 (0.26), residues: 394 loop : -0.04 (0.49), residues: 204 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP D 94 HIS 0.006 0.002 HIS A 146 PHE 0.014 0.002 PHE G 40 TYR 0.018 0.002 TYR A 115 ARG 0.003 0.000 ARG B 110 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1816 Ramachandran restraints generated. 908 Oldfield, 0 Emsley, 908 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1816 Ramachandran restraints generated. 908 Oldfield, 0 Emsley, 908 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 154 residues out of total 774 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 125 time to evaluate : 0.798 Fit side-chains REVERT: A 155 LYS cc_start: 0.7393 (mttp) cc_final: 0.7017 (mtpt) outliers start: 29 outliers final: 22 residues processed: 140 average time/residue: 0.1873 time to fit residues: 36.8683 Evaluate side-chains 143 residues out of total 774 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 121 time to evaluate : 0.843 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain I residue 26 PHE Chi-restraints excluded: chain E residue 15 VAL Chi-restraints excluded: chain E residue 36 MET Chi-restraints excluded: chain A residue 100 ASN Chi-restraints excluded: chain A residue 107 SER Chi-restraints excluded: chain A residue 125 GLU Chi-restraints excluded: chain A residue 144 VAL Chi-restraints excluded: chain A residue 172 THR Chi-restraints excluded: chain A residue 247 THR Chi-restraints excluded: chain A residue 277 MET Chi-restraints excluded: chain A residue 321 THR Chi-restraints excluded: chain A residue 325 SER Chi-restraints excluded: chain J residue 26 PHE Chi-restraints excluded: chain J residue 45 HIS Chi-restraints excluded: chain F residue 36 MET Chi-restraints excluded: chain B residue 125 GLU Chi-restraints excluded: chain B residue 144 VAL Chi-restraints excluded: chain B residue 172 THR Chi-restraints excluded: chain B residue 223 VAL Chi-restraints excluded: chain B residue 277 MET Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain B residue 325 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 76 optimal weight: 4.9990 chunk 16 optimal weight: 0.7980 chunk 49 optimal weight: 0.9980 chunk 20 optimal weight: 5.9990 chunk 85 optimal weight: 0.1980 chunk 70 optimal weight: 6.9990 chunk 39 optimal weight: 1.9990 chunk 7 optimal weight: 0.9980 chunk 28 optimal weight: 3.9990 chunk 44 optimal weight: 10.0000 chunk 82 optimal weight: 2.9990 overall best weight: 0.9982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7419 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 : 0.004 0.041 7565 Z= 0.248 Angle : 0.717 11.390 10221 Z= 0.359 Chirality : 0.046 0.160 1127 Planarity : 0.004 0.045 1286 Dihedral : 15.233 164.104 1171 Min Nonbonded Distance : 2.431 Molprobity Statistics. All-atom Clashscore : 9.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.09 % Favored : 97.91 % Rotamer: Outliers : 3.23 % Allowed : 15.76 % Favored : 81.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % 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: 0.97 (0.29), residues: 908 helix: 1.68 (0.28), residues: 310 sheet: 0.27 (0.26), residues: 394 loop : 0.05 (0.48), residues: 204 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP D 94 HIS 0.004 0.001 HIS F 23 PHE 0.024 0.002 PHE D 109 TYR 0.020 0.002 TYR B 115 ARG 0.003 0.000 ARG B 336 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1816 Ramachandran restraints generated. 908 Oldfield, 0 Emsley, 908 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1816 Ramachandran restraints generated. 908 Oldfield, 0 Emsley, 908 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 163 residues out of total 774 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 138 time to evaluate : 0.831 Fit side-chains REVERT: C 115 GLN cc_start: 0.7878 (tm-30) cc_final: 0.7600 (tm-30) REVERT: A 155 LYS cc_start: 0.7388 (mttp) cc_final: 0.7013 (mtpt) REVERT: H 22 MET cc_start: 0.7816 (mtp) cc_final: 0.7585 (ttt) REVERT: D 115 GLN cc_start: 0.7788 (tm-30) cc_final: 0.7500 (tm-30) outliers start: 25 outliers final: 23 residues processed: 147 average time/residue: 0.1835 time to fit residues: 37.0397 Evaluate side-chains 148 residues out of total 774 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 125 time to evaluate : 0.783 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain I residue 26 PHE Chi-restraints excluded: chain E residue 15 VAL Chi-restraints excluded: chain E residue 36 MET Chi-restraints excluded: chain C residue 119 LEU Chi-restraints excluded: chain A residue 98 THR Chi-restraints excluded: chain A residue 100 ASN Chi-restraints excluded: chain A residue 107 SER Chi-restraints excluded: chain A residue 125 GLU Chi-restraints excluded: chain A residue 144 VAL Chi-restraints excluded: chain A residue 172 THR Chi-restraints excluded: chain A residue 223 VAL Chi-restraints excluded: chain A residue 277 MET Chi-restraints excluded: chain A residue 321 THR Chi-restraints excluded: chain A residue 325 SER Chi-restraints excluded: chain J residue 26 PHE Chi-restraints excluded: chain J residue 45 HIS Chi-restraints excluded: chain F residue 36 MET Chi-restraints excluded: chain B residue 125 GLU Chi-restraints excluded: chain B residue 144 VAL Chi-restraints excluded: chain B residue 172 THR Chi-restraints excluded: chain B residue 277 MET Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain B residue 325 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 9 optimal weight: 0.9980 chunk 48 optimal weight: 0.9980 chunk 62 optimal weight: 2.9990 chunk 71 optimal weight: 0.7980 chunk 47 optimal weight: 1.9990 chunk 84 optimal weight: 1.9990 chunk 53 optimal weight: 0.9980 chunk 51 optimal weight: 3.9990 chunk 39 optimal weight: 1.9990 chunk 52 optimal weight: 2.9990 chunk 33 optimal weight: 4.9990 overall best weight: 1.1582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7442 moved from start: 0.3674 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 7565 Z= 0.276 Angle : 0.748 12.025 10221 Z= 0.375 Chirality : 0.046 0.165 1127 Planarity : 0.004 0.046 1286 Dihedral : 14.930 163.663 1171 Min Nonbonded Distance : 2.478 Molprobity Statistics. All-atom Clashscore : 9.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.64 % Favored : 97.36 % Rotamer: Outliers : 3.62 % Allowed : 16.67 % Favored : 79.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % 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: 1.00 (0.29), residues: 908 helix: 1.80 (0.28), residues: 310 sheet: 0.22 (0.26), residues: 392 loop : 0.07 (0.48), residues: 206 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP D 94 HIS 0.004 0.001 HIS F 23 PHE 0.013 0.002 PHE A 219 TYR 0.021 0.002 TYR B 115 ARG 0.003 0.000 ARG B 110 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1816 Ramachandran restraints generated. 908 Oldfield, 0 Emsley, 908 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1816 Ramachandran restraints generated. 908 Oldfield, 0 Emsley, 908 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 157 residues out of total 774 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 129 time to evaluate : 0.814 Fit side-chains REVERT: C 115 GLN cc_start: 0.7825 (tm-30) cc_final: 0.7507 (tm-30) REVERT: A 155 LYS cc_start: 0.7412 (mttp) cc_final: 0.7043 (mtpt) REVERT: A 231 MET cc_start: 0.7223 (tpt) cc_final: 0.6984 (tpt) REVERT: D 115 GLN cc_start: 0.7754 (tm-30) cc_final: 0.7438 (tm-30) REVERT: B 155 LYS cc_start: 0.7496 (mttp) cc_final: 0.7159 (mtpt) outliers start: 28 outliers final: 20 residues processed: 142 average time/residue: 0.1753 time to fit residues: 34.5320 Evaluate side-chains 144 residues out of total 774 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 124 time to evaluate : 0.847 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain I residue 26 PHE Chi-restraints excluded: chain E residue 15 VAL Chi-restraints excluded: chain E residue 36 MET Chi-restraints excluded: chain A residue 100 ASN Chi-restraints excluded: chain A residue 107 SER Chi-restraints excluded: chain A residue 144 VAL Chi-restraints excluded: chain A residue 172 THR Chi-restraints excluded: chain A residue 277 MET Chi-restraints excluded: chain A residue 321 THR Chi-restraints excluded: chain A residue 325 SER Chi-restraints excluded: chain J residue 26 PHE Chi-restraints excluded: chain J residue 45 HIS Chi-restraints excluded: chain F residue 36 MET Chi-restraints excluded: chain B residue 125 GLU Chi-restraints excluded: chain B residue 144 VAL Chi-restraints excluded: chain B residue 172 THR Chi-restraints excluded: chain B residue 223 VAL Chi-restraints excluded: chain B residue 277 MET Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain B residue 325 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 50 optimal weight: 0.9980 chunk 25 optimal weight: 3.9990 chunk 16 optimal weight: 0.5980 chunk 53 optimal weight: 0.6980 chunk 57 optimal weight: 0.8980 chunk 41 optimal weight: 2.9990 chunk 7 optimal weight: 5.9990 chunk 66 optimal weight: 0.9980 chunk 77 optimal weight: 3.9990 chunk 81 optimal weight: 0.6980 chunk 74 optimal weight: 0.8980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7405 moved from start: 0.3839 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 7565 Z= 0.224 Angle : 0.715 12.428 10221 Z= 0.356 Chirality : 0.045 0.158 1127 Planarity : 0.004 0.046 1286 Dihedral : 14.551 163.664 1171 Min Nonbonded Distance : 2.449 Molprobity Statistics. All-atom Clashscore : 9.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.42 % Favored : 97.58 % Rotamer: Outliers : 3.10 % Allowed : 17.18 % Favored : 79.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % 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: 1.14 (0.29), residues: 908 helix: 1.98 (0.29), residues: 310 sheet: 0.23 (0.26), residues: 392 loop : 0.17 (0.48), residues: 206 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP D 94 HIS 0.005 0.001 HIS F 23 PHE 0.016 0.002 PHE D 109 TYR 0.020 0.002 TYR A 115 ARG 0.003 0.000 ARG B 336 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1816 Ramachandran restraints generated. 908 Oldfield, 0 Emsley, 908 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1816 Ramachandran restraints generated. 908 Oldfield, 0 Emsley, 908 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 157 residues out of total 774 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 133 time to evaluate : 0.790 Fit side-chains REVERT: C 115 GLN cc_start: 0.7823 (tm-30) cc_final: 0.7507 (tm-30) REVERT: A 155 LYS cc_start: 0.7438 (mttp) cc_final: 0.7100 (mtpt) REVERT: A 158 SER cc_start: 0.8333 (t) cc_final: 0.8041 (p) REVERT: D 115 GLN cc_start: 0.7752 (tm-30) cc_final: 0.7431 (tm-30) outliers start: 24 outliers final: 20 residues processed: 141 average time/residue: 0.1695 time to fit residues: 33.4729 Evaluate side-chains 146 residues out of total 774 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 126 time to evaluate : 0.811 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain I residue 26 PHE Chi-restraints excluded: chain E residue 15 VAL Chi-restraints excluded: chain E residue 36 MET Chi-restraints excluded: chain A residue 107 SER Chi-restraints excluded: chain A residue 125 GLU Chi-restraints excluded: chain A residue 144 VAL Chi-restraints excluded: chain A residue 172 THR Chi-restraints excluded: chain A residue 277 MET Chi-restraints excluded: chain A residue 281 VAL Chi-restraints excluded: chain A residue 321 THR Chi-restraints excluded: chain A residue 325 SER Chi-restraints excluded: chain J residue 45 HIS Chi-restraints excluded: chain F residue 36 MET Chi-restraints excluded: chain B residue 125 GLU Chi-restraints excluded: chain B residue 144 VAL Chi-restraints excluded: chain B residue 172 THR Chi-restraints excluded: chain B residue 223 VAL Chi-restraints excluded: chain B residue 277 MET Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain B residue 325 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 79 optimal weight: 2.9990 chunk 81 optimal weight: 0.9990 chunk 47 optimal weight: 1.9990 chunk 34 optimal weight: 2.9990 chunk 62 optimal weight: 4.9990 chunk 24 optimal weight: 0.5980 chunk 71 optimal weight: 0.6980 chunk 74 optimal weight: 0.9980 chunk 78 optimal weight: 3.9990 chunk 51 optimal weight: 3.9990 chunk 83 optimal weight: 0.8980 overall best weight: 0.8382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7410 moved from start: 0.3973 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 7565 Z= 0.235 Angle : 0.738 13.104 10221 Z= 0.367 Chirality : 0.046 0.167 1127 Planarity : 0.004 0.046 1286 Dihedral : 14.426 162.579 1171 Min Nonbonded Distance : 2.442 Molprobity Statistics. All-atom Clashscore : 8.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.64 % Favored : 97.36 % Rotamer: Outliers : 2.84 % Allowed : 17.70 % Favored : 79.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % 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: 1.18 (0.29), residues: 908 helix: 2.05 (0.29), residues: 310 sheet: 0.23 (0.27), residues: 392 loop : 0.18 (0.48), residues: 206 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP D 94 HIS 0.005 0.001 HIS F 23 PHE 0.025 0.002 PHE J 29 TYR 0.023 0.002 TYR B 115 ARG 0.003 0.000 ARG B 336 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1816 Ramachandran restraints generated. 908 Oldfield, 0 Emsley, 908 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1816 Ramachandran restraints generated. 908 Oldfield, 0 Emsley, 908 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 149 residues out of total 774 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 127 time to evaluate : 0.786 Fit side-chains REVERT: C 115 GLN cc_start: 0.7796 (tm-30) cc_final: 0.7464 (tm-30) REVERT: A 155 LYS cc_start: 0.7443 (mttp) cc_final: 0.7114 (mtpt) REVERT: A 158 SER cc_start: 0.8380 (t) cc_final: 0.8044 (p) REVERT: D 115 GLN cc_start: 0.7733 (tm-30) cc_final: 0.7396 (tm-30) REVERT: B 155 LYS cc_start: 0.7469 (mttp) cc_final: 0.7143 (mtpt) outliers start: 22 outliers final: 21 residues processed: 136 average time/residue: 0.1780 time to fit residues: 33.7896 Evaluate side-chains 142 residues out of total 774 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 121 time to evaluate : 0.826 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 22 MET Chi-restraints excluded: chain I residue 26 PHE Chi-restraints excluded: chain E residue 15 VAL Chi-restraints excluded: chain E residue 36 MET Chi-restraints excluded: chain A residue 125 GLU Chi-restraints excluded: chain A residue 144 VAL Chi-restraints excluded: chain A residue 172 THR Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain A residue 277 MET Chi-restraints excluded: chain A residue 281 VAL Chi-restraints excluded: chain A residue 321 THR Chi-restraints excluded: chain A residue 325 SER Chi-restraints excluded: chain J residue 45 HIS Chi-restraints excluded: chain F residue 36 MET Chi-restraints excluded: chain B residue 125 GLU Chi-restraints excluded: chain B residue 144 VAL Chi-restraints excluded: chain B residue 172 THR Chi-restraints excluded: chain B residue 223 VAL Chi-restraints excluded: chain B residue 277 MET Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain B residue 325 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 51 optimal weight: 2.9990 chunk 39 optimal weight: 0.6980 chunk 58 optimal weight: 0.8980 chunk 87 optimal weight: 0.9980 chunk 80 optimal weight: 1.9990 chunk 69 optimal weight: 5.9990 chunk 7 optimal weight: 6.9990 chunk 53 optimal weight: 0.9990 chunk 42 optimal weight: 1.9990 chunk 55 optimal weight: 4.9990 chunk 74 optimal weight: 0.2980 overall best weight: 0.7782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 120 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7401 moved from start: 0.4035 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 7565 Z= 0.228 Angle : 0.742 13.267 10221 Z= 0.368 Chirality : 0.046 0.167 1127 Planarity : 0.004 0.046 1286 Dihedral : 14.223 161.975 1171 Min Nonbonded Distance : 2.445 Molprobity Statistics. All-atom Clashscore : 9.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.64 % Favored : 97.36 % Rotamer: Outliers : 2.71 % Allowed : 17.83 % Favored : 79.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % 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: 1.16 (0.29), residues: 908 helix: 2.06 (0.29), residues: 310 sheet: 0.26 (0.27), residues: 390 loop : 0.04 (0.48), residues: 208 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 94 HIS 0.005 0.001 HIS F 23 PHE 0.028 0.002 PHE D 109 TYR 0.023 0.002 TYR B 115 ARG 0.003 0.000 ARG B 336 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1816 Ramachandran restraints generated. 908 Oldfield, 0 Emsley, 908 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1816 Ramachandran restraints generated. 908 Oldfield, 0 Emsley, 908 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 148 residues out of total 774 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 127 time to evaluate : 0.785 Fit side-chains REVERT: C 115 GLN cc_start: 0.7780 (tm-30) cc_final: 0.7453 (tm-30) REVERT: C 116 MET cc_start: 0.7568 (tpt) cc_final: 0.7268 (tpp) REVERT: A 155 LYS cc_start: 0.7424 (mttp) cc_final: 0.7096 (mtpt) REVERT: A 158 SER cc_start: 0.8301 (t) cc_final: 0.8073 (p) REVERT: D 115 GLN cc_start: 0.7691 (tm-30) cc_final: 0.7349 (tm-30) REVERT: B 155 LYS cc_start: 0.7474 (mttp) cc_final: 0.7155 (mtpt) outliers start: 21 outliers final: 19 residues processed: 135 average time/residue: 0.1723 time to fit residues: 32.4971 Evaluate side-chains 141 residues out of total 774 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 122 time to evaluate : 0.810 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 22 MET Chi-restraints excluded: chain E residue 15 VAL Chi-restraints excluded: chain E residue 36 MET Chi-restraints excluded: chain A residue 125 GLU Chi-restraints excluded: chain A residue 144 VAL Chi-restraints excluded: chain A residue 172 THR Chi-restraints excluded: chain A residue 198 VAL Chi-restraints excluded: chain A residue 277 MET Chi-restraints excluded: chain A residue 281 VAL Chi-restraints excluded: chain A residue 321 THR Chi-restraints excluded: chain A residue 325 SER Chi-restraints excluded: chain J residue 45 HIS Chi-restraints excluded: chain F residue 36 MET Chi-restraints excluded: chain B residue 144 VAL Chi-restraints excluded: chain B residue 172 THR Chi-restraints excluded: chain B residue 223 VAL Chi-restraints excluded: chain B residue 277 MET Chi-restraints excluded: chain B residue 321 THR Chi-restraints excluded: chain B residue 325 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 21 optimal weight: 1.9990 chunk 64 optimal weight: 3.9990 chunk 10 optimal weight: 3.9990 chunk 19 optimal weight: 0.8980 chunk 69 optimal weight: 5.9990 chunk 29 optimal weight: 0.9990 chunk 71 optimal weight: 2.9990 chunk 8 optimal weight: 2.9990 chunk 12 optimal weight: 3.9990 chunk 61 optimal weight: 0.9990 chunk 3 optimal weight: 0.9980 overall best weight: 1.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4735 r_free = 0.4735 target = 0.215347 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.4361 r_free = 0.4361 target = 0.177387 restraints weight = 9097.262| |-----------------------------------------------------------------------------| r_work (start): 0.4370 rms_B_bonded: 2.71 r_work: 0.4217 rms_B_bonded: 3.27 restraints_weight: 0.5000 r_work (final): 0.4217 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7431 moved from start: 0.4107 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 7565 Z= 0.283 Angle : 0.768 13.304 10221 Z= 0.382 Chirality : 0.046 0.175 1127 Planarity : 0.004 0.046 1286 Dihedral : 14.174 161.100 1171 Min Nonbonded Distance : 2.449 Molprobity Statistics. All-atom Clashscore : 10.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.86 % Favored : 97.14 % Rotamer: Outliers : 2.71 % Allowed : 18.09 % Favored : 79.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.76 % 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: 1.06 (0.29), residues: 908 helix: 2.07 (0.29), residues: 310 sheet: 0.23 (0.27), residues: 382 loop : -0.22 (0.46), residues: 216 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP C 94 HIS 0.008 0.002 HIS C 120 PHE 0.017 0.002 PHE J 29 TYR 0.023 0.002 TYR B 115 ARG 0.003 0.000 ARG B 110 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1900.19 seconds wall clock time: 35 minutes 36.71 seconds (2136.71 seconds total)