Starting phenix.real_space_refine on Tue Dec 31 10:48:10 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7pfe_13373/12_2024/7pfe_13373.cif Found real_map, /net/cci-nas-00/data/ceres_data/7pfe_13373/12_2024/7pfe_13373.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7pfe_13373/12_2024/7pfe_13373.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7pfe_13373/12_2024/7pfe_13373.map" model { file = "/net/cci-nas-00/data/ceres_data/7pfe_13373/12_2024/7pfe_13373.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7pfe_13373/12_2024/7pfe_13373.cif" } resolution = 4.4 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.007 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 2230 atoms to isotropic. 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 354 5.49 5 S 10 5.16 5 C 7617 2.51 5 N 2601 2.21 5 O 3298 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 17 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: 13880 Number of models: 1 Model: "" Number of chains: 11 Chain: "a" Number of atoms: 798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 798 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 4, 'TRANS': 92} Chain: "b" Number of atoms: 662 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 662 Classifications: {'peptide': 83} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 81} Chain: "c" Number of atoms: 840 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 840 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 5, 'TRANS': 103} Chain: "d" Number of atoms: 744 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 744 Classifications: {'peptide': 95} Link IDs: {'PTRANS': 2, 'TRANS': 92} Chain: "e" Number of atoms: 798 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 798 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 4, 'TRANS': 92} Chain: "f" Number of atoms: 662 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 662 Classifications: {'peptide': 83} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 81} Chain: "g" Number of atoms: 840 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 840 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 5, 'TRANS': 103} Chain: "h" Number of atoms: 744 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 744 Classifications: {'peptide': 95} Link IDs: {'PTRANS': 2, 'TRANS': 92} Chain: "J" Number of atoms: 3645 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 3645 Classifications: {'DNA': 177} Link IDs: {'rna3p': 176} Chain: "I" Number of atoms: 3612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 3612 Classifications: {'DNA': 177} Link IDs: {'rna3p': 176} Chain: "u" Number of atoms: 535 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 535 Classifications: {'peptide': 75} Link IDs: {'PTRANS': 2, 'TRANS': 72} Time building chain proxies: 8.36, per 1000 atoms: 0.60 Number of scatterers: 13880 At special positions: 0 Unit cell: (133.35, 132.3, 119.7, 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 P 354 15.00 O 3298 8.00 N 2601 7.00 C 7617 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.39 Conformation dependent library (CDL) restraints added in 1.0 seconds 1650 Ramachandran restraints generated. 825 Oldfield, 0 Emsley, 825 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1566 Finding SS restraints... Secondary structure from input PDB file: 39 helices and 10 sheets defined 70.6% alpha, 3.1% beta 174 base pairs and 308 stacking pairs defined. Time for finding SS restraints: 7.29 Creating SS restraints... Processing helix chain 'a' and resid 44 through 57 Processing helix chain 'a' and resid 63 through 79 removed outlier: 3.783A pdb=" N PHE a 67 " --> pdb=" O ARG a 63 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ASP a 77 " --> pdb=" O GLU a 73 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N PHE a 78 " --> pdb=" O ILE a 74 " (cutoff:3.500A) Processing helix chain 'a' and resid 85 through 114 Processing helix chain 'a' and resid 120 through 132 removed outlier: 3.716A pdb=" N ILE a 124 " --> pdb=" O MET a 120 " (cutoff:3.500A) Processing helix chain 'b' and resid 24 through 29 removed outlier: 3.542A pdb=" N GLN b 27 " --> pdb=" O ASP b 24 " (cutoff:3.500A) Processing helix chain 'b' and resid 30 through 41 Processing helix chain 'b' and resid 49 through 74 removed outlier: 4.607A pdb=" N GLU b 53 " --> pdb=" O LEU b 49 " (cutoff:3.500A) Processing helix chain 'b' and resid 82 through 93 Processing helix chain 'c' and resid 16 through 21 Processing helix chain 'c' and resid 26 through 37 Processing helix chain 'c' and resid 45 through 73 removed outlier: 4.205A pdb=" N VAL c 49 " --> pdb=" O ALA c 45 " (cutoff:3.500A) Processing helix chain 'c' and resid 79 through 90 removed outlier: 3.560A pdb=" N ASP c 90 " --> pdb=" O ALA c 86 " (cutoff:3.500A) Processing helix chain 'c' and resid 90 through 97 Processing helix chain 'c' and resid 112 through 116 Processing helix chain 'd' and resid 37 through 49 removed outlier: 3.889A pdb=" N VAL d 41 " --> pdb=" O TYR d 37 " (cutoff:3.500A) Processing helix chain 'd' and resid 55 through 84 Processing helix chain 'd' and resid 90 through 102 removed outlier: 3.551A pdb=" N ILE d 94 " --> pdb=" O THR d 90 " (cutoff:3.500A) Processing helix chain 'd' and resid 104 through 123 Processing helix chain 'e' and resid 44 through 57 Processing helix chain 'e' and resid 63 through 76 removed outlier: 3.531A pdb=" N PHE e 67 " --> pdb=" O ARG e 63 " (cutoff:3.500A) Processing helix chain 'e' and resid 85 through 114 Processing helix chain 'e' and resid 120 through 132 Processing helix chain 'f' and resid 25 through 29 Processing helix chain 'f' and resid 30 through 41 Processing helix chain 'f' and resid 49 through 76 removed outlier: 4.193A pdb=" N GLU f 53 " --> pdb=" O LEU f 49 " (cutoff:3.500A) Processing helix chain 'f' and resid 82 through 93 removed outlier: 3.547A pdb=" N VAL f 86 " --> pdb=" O THR f 82 " (cutoff:3.500A) Processing helix chain 'g' and resid 16 through 21 Processing helix chain 'g' and resid 26 through 37 Processing helix chain 'g' and resid 45 through 73 removed outlier: 4.249A pdb=" N VAL g 49 " --> pdb=" O ALA g 45 " (cutoff:3.500A) Processing helix chain 'g' and resid 79 through 89 Processing helix chain 'g' and resid 90 through 97 Processing helix chain 'g' and resid 112 through 116 Processing helix chain 'h' and resid 37 through 49 Processing helix chain 'h' and resid 55 through 84 Processing helix chain 'h' and resid 90 through 102 Processing helix chain 'h' and resid 104 through 124 removed outlier: 4.177A pdb=" N LYS h 108 " --> pdb=" O GLY h 104 " (cutoff:3.500A) Processing helix chain 'u' and resid 38 through 51 removed outlier: 4.340A pdb=" N LEU u 42 " --> pdb=" O PRO u 38 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N SER u 50 " --> pdb=" O ALA u 46 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LYS u 51 " --> pdb=" O VAL u 47 " (cutoff:3.500A) Processing helix chain 'u' and resid 58 through 69 Processing helix chain 'u' and resid 75 through 89 Processing sheet with id=AA1, first strand: chain 'a' and resid 83 through 84 removed outlier: 6.743A pdb=" N ARG a 83 " --> pdb=" O VAL b 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA1 Processing sheet with id=AA2, first strand: chain 'a' and resid 118 through 119 Processing sheet with id=AA3, first strand: chain 'b' and resid 96 through 98 removed outlier: 6.347A pdb=" N THR b 96 " --> pdb=" O THR g 101 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'c' and resid 77 through 78 Processing sheet with id=AA5, first strand: chain 'c' and resid 101 through 102 removed outlier: 6.565A pdb=" N THR c 101 " --> pdb=" O TYR f 98 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'e' and resid 83 through 84 removed outlier: 6.504A pdb=" N ARG e 83 " --> pdb=" O VAL f 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA6 Processing sheet with id=AA7, first strand: chain 'e' and resid 118 through 119 Processing sheet with id=AA8, first strand: chain 'g' and resid 42 through 43 removed outlier: 7.226A pdb=" N ARG g 42 " --> pdb=" O ILE h 89 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA8 Processing sheet with id=AA9, first strand: chain 'g' and resid 77 through 78 Processing sheet with id=AB1, first strand: chain 'u' and resid 56 through 57 433 hydrogen bonds defined for protein. 1272 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 444 hydrogen bonds 888 hydrogen bond angles 0 basepair planarities 174 basepair parallelities 308 stacking parallelities Total time for adding SS restraints: 7.56 Time building geometry restraints manager: 3.98 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 3118 1.34 - 1.46: 5388 1.46 - 1.58: 5614 1.58 - 1.71: 706 1.71 - 1.83: 20 Bond restraints: 14846 Sorted by residual: bond pdb=" CG GLU c 61 " pdb=" CD GLU c 61 " ideal model delta sigma weight residual 1.516 1.453 0.063 2.50e-02 1.60e+03 6.27e+00 bond pdb=" C3' DG I 350 " pdb=" O3' DG I 350 " ideal model delta sigma weight residual 1.422 1.484 -0.062 3.00e-02 1.11e+03 4.30e+00 bond pdb=" CD GLU e 105 " pdb=" OE1 GLU e 105 " ideal model delta sigma weight residual 1.249 1.212 0.037 1.90e-02 2.77e+03 3.80e+00 bond pdb=" C LEU d 101 " pdb=" N LEU d 102 " ideal model delta sigma weight residual 1.327 1.282 0.045 2.31e-02 1.87e+03 3.75e+00 bond pdb=" CG GLU e 97 " pdb=" CD GLU e 97 " ideal model delta sigma weight residual 1.516 1.469 0.047 2.50e-02 1.60e+03 3.60e+00 ... (remaining 14841 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.93: 20477 1.93 - 3.85: 925 3.85 - 5.78: 108 5.78 - 7.71: 38 7.71 - 9.63: 15 Bond angle restraints: 21563 Sorted by residual: angle pdb=" N GLU e 94 " pdb=" CA GLU e 94 " pdb=" CB GLU e 94 " ideal model delta sigma weight residual 110.28 118.56 -8.28 1.55e+00 4.16e-01 2.85e+01 angle pdb=" N GLU c 61 " pdb=" CA GLU c 61 " pdb=" CB GLU c 61 " ideal model delta sigma weight residual 110.16 117.60 -7.44 1.48e+00 4.57e-01 2.53e+01 angle pdb=" N GLU e 105 " pdb=" CA GLU e 105 " pdb=" CB GLU e 105 " ideal model delta sigma weight residual 110.28 118.04 -7.76 1.55e+00 4.16e-01 2.51e+01 angle pdb=" N GLU b 63 " pdb=" CA GLU b 63 " pdb=" CB GLU b 63 " ideal model delta sigma weight residual 110.22 117.49 -7.27 1.54e+00 4.22e-01 2.23e+01 angle pdb=" N GLU a 50 " pdb=" CA GLU a 50 " pdb=" CB GLU a 50 " ideal model delta sigma weight residual 110.28 117.59 -7.31 1.55e+00 4.16e-01 2.22e+01 ... (remaining 21558 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.97: 6170 35.97 - 71.93: 1826 71.93 - 107.90: 25 107.90 - 143.86: 4 143.86 - 179.83: 2 Dihedral angle restraints: 8027 sinusoidal: 5596 harmonic: 2431 Sorted by residual: dihedral pdb=" CA GLU b 74 " pdb=" C GLU b 74 " pdb=" N HIS b 75 " pdb=" CA HIS b 75 " ideal model delta harmonic sigma weight residual 180.00 149.98 30.02 0 5.00e+00 4.00e-02 3.60e+01 dihedral pdb=" CA ILE b 50 " pdb=" C ILE b 50 " pdb=" N TYR b 51 " pdb=" CA TYR b 51 " ideal model delta harmonic sigma weight residual -180.00 -157.25 -22.75 0 5.00e+00 4.00e-02 2.07e+01 dihedral pdb=" CA LEU a 60 " pdb=" C LEU a 60 " pdb=" N LEU a 61 " pdb=" CA LEU a 61 " ideal model delta harmonic sigma weight residual -180.00 -159.63 -20.37 0 5.00e+00 4.00e-02 1.66e+01 ... (remaining 8024 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.065: 2074 0.065 - 0.129: 334 0.129 - 0.194: 37 0.194 - 0.259: 10 0.259 - 0.323: 1 Chirality restraints: 2456 Sorted by residual: chirality pdb=" CA PHE e 104 " pdb=" N PHE e 104 " pdb=" C PHE e 104 " pdb=" CB PHE e 104 " both_signs ideal model delta sigma weight residual False 2.51 2.19 0.32 2.00e-01 2.50e+01 2.61e+00 chirality pdb=" CA GLU a 94 " pdb=" N GLU a 94 " pdb=" C GLU a 94 " pdb=" CB GLU a 94 " both_signs ideal model delta sigma weight residual False 2.51 2.25 0.26 2.00e-01 2.50e+01 1.64e+00 chirality pdb=" CA GLU c 61 " pdb=" N GLU c 61 " pdb=" C GLU c 61 " pdb=" CB GLU c 61 " both_signs ideal model delta sigma weight residual False 2.51 2.28 0.23 2.00e-01 2.50e+01 1.37e+00 ... (remaining 2453 not shown) Planarity restraints: 1498 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE a 104 " 0.018 2.00e-02 2.50e+03 2.09e-02 7.62e+00 pdb=" CG PHE a 104 " -0.048 2.00e-02 2.50e+03 pdb=" CD1 PHE a 104 " 0.012 2.00e-02 2.50e+03 pdb=" CD2 PHE a 104 " 0.014 2.00e-02 2.50e+03 pdb=" CE1 PHE a 104 " 0.002 2.00e-02 2.50e+03 pdb=" CE2 PHE a 104 " -0.001 2.00e-02 2.50e+03 pdb=" CZ PHE a 104 " 0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ILE c 79 " -0.044 5.00e-02 4.00e+02 6.60e-02 6.98e+00 pdb=" N PRO c 80 " 0.114 5.00e-02 4.00e+02 pdb=" CA PRO c 80 " -0.034 5.00e-02 4.00e+02 pdb=" CD PRO c 80 " -0.037 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CD ARG d 99 " 0.214 9.50e-02 1.11e+02 9.63e-02 6.87e+00 pdb=" NE ARG d 99 " -0.019 2.00e-02 2.50e+03 pdb=" CZ ARG d 99 " 0.017 2.00e-02 2.50e+03 pdb=" NH1 ARG d 99 " -0.008 2.00e-02 2.50e+03 pdb=" NH2 ARG d 99 " 0.001 2.00e-02 2.50e+03 ... (remaining 1495 not shown) Histogram of nonbonded interaction distances: 2.26 - 2.79: 3060 2.79 - 3.32: 12862 3.32 - 3.85: 30171 3.85 - 4.37: 33418 4.37 - 4.90: 45752 Nonbonded interactions: 125263 Sorted by model distance: nonbonded pdb=" O GLN e 93 " pdb=" OG SER e 96 " model vdw 2.264 3.040 nonbonded pdb=" OE2 GLU u 52 " pdb=" OG SER u 54 " model vdw 2.270 3.040 nonbonded pdb=" OG SER c 40 " pdb=" O ARG c 42 " model vdw 2.292 3.040 nonbonded pdb=" OG1 THR d 90 " pdb=" OE1 GLU d 93 " model vdw 2.306 3.040 nonbonded pdb=" NE2 HIS a 113 " pdb=" OD1 ASP e 123 " model vdw 2.312 3.120 ... (remaining 125258 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 'e' } ncs_group { reference = chain 'b' selection = chain 'f' } ncs_group { reference = chain 'c' selection = chain 'g' } ncs_group { reference = chain 'd' selection = chain 'h' } 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 group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.190 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.100 Construct map_model_manager: 0.000 Extract box with map and model: 0.610 Check model and map are aligned: 0.080 Set scattering table: 0.130 Process input model: 40.040 Find NCS groups from input model: 0.290 Set up NCS constraints: 0.070 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:3.020 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 45.540 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8479 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 : 0.007 0.064 14846 Z= 0.375 Angle : 0.936 9.632 21563 Z= 0.535 Chirality : 0.049 0.323 2456 Planarity : 0.008 0.096 1498 Dihedral : 29.754 179.829 6461 Min Nonbonded Distance : 2.264 Molprobity Statistics. All-atom Clashscore : 6.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.45 % Favored : 98.55 % Rotamer: Outliers : 0.00 % Allowed : 0.29 % Favored : 99.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.12 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.43 (0.26), residues: 825 helix: 0.09 (0.20), residues: 566 sheet: -2.08 (1.53), residues: 10 loop : -0.80 (0.32), residues: 249 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.003 HIS b 75 PHE 0.048 0.003 PHE a 104 TYR 0.035 0.003 TYR f 72 ARG 0.019 0.001 ARG d 99 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1650 Ramachandran restraints generated. 825 Oldfield, 0 Emsley, 825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1650 Ramachandran restraints generated. 825 Oldfield, 0 Emsley, 825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 161 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 161 time to evaluate : 1.164 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: a 50 GLU cc_start: 0.9307 (mp0) cc_final: 0.9024 (mp0) REVERT: a 81 ASP cc_start: 0.8781 (t0) cc_final: 0.8267 (p0) REVERT: a 94 GLU cc_start: 0.9252 (mp0) cc_final: 0.8561 (mp0) REVERT: c 25 PHE cc_start: 0.8697 (m-80) cc_final: 0.8220 (m-80) REVERT: c 72 ASP cc_start: 0.9478 (m-30) cc_final: 0.9250 (m-30) REVERT: d 85 LYS cc_start: 0.9666 (mppt) cc_final: 0.9452 (mmtm) REVERT: d 106 LEU cc_start: 0.9478 (mt) cc_final: 0.9171 (mt) REVERT: d 113 GLU cc_start: 0.9130 (mp0) cc_final: 0.8823 (mp0) REVERT: e 50 GLU cc_start: 0.9653 (mp0) cc_final: 0.9279 (mp0) REVERT: e 54 TYR cc_start: 0.9479 (m-80) cc_final: 0.9277 (m-80) REVERT: e 90 MET cc_start: 0.9263 (tpt) cc_final: 0.8975 (tpt) REVERT: e 106 ASP cc_start: 0.9480 (m-30) cc_final: 0.9138 (m-30) REVERT: e 120 MET cc_start: 0.7446 (mtt) cc_final: 0.7003 (mtt) REVERT: e 124 ILE cc_start: 0.9539 (mt) cc_final: 0.9015 (mp) REVERT: f 44 LYS cc_start: 0.9248 (ttmt) cc_final: 0.8999 (ttmt) REVERT: f 85 ASP cc_start: 0.8626 (m-30) cc_final: 0.8339 (m-30) REVERT: g 36 LYS cc_start: 0.9016 (mppt) cc_final: 0.8758 (mmtm) outliers start: 0 outliers final: 0 residues processed: 161 average time/residue: 0.2975 time to fit residues: 67.3716 Evaluate side-chains 105 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 105 time to evaluate : 1.135 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 95 optimal weight: 6.9990 chunk 85 optimal weight: 6.9990 chunk 47 optimal weight: 3.9990 chunk 29 optimal weight: 6.9990 chunk 57 optimal weight: 1.9990 chunk 45 optimal weight: 6.9990 chunk 88 optimal weight: 10.0000 chunk 34 optimal weight: 5.9990 chunk 53 optimal weight: 7.9990 chunk 65 optimal weight: 10.0000 chunk 102 optimal weight: 6.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 68 ASN d 84 ASN ** e 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 94 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8567 moved from start: 0.2332 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.059 14846 Z= 0.423 Angle : 0.731 9.414 21563 Z= 0.431 Chirality : 0.040 0.164 2456 Planarity : 0.006 0.062 1498 Dihedral : 32.835 176.505 4809 Min Nonbonded Distance : 2.443 Molprobity Statistics. All-atom Clashscore : 20.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.58 % Favored : 98.42 % Rotamer: Outliers : 0.29 % Allowed : 5.63 % Favored : 94.08 % 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: 0.63 (0.27), residues: 825 helix: 0.92 (0.20), residues: 578 sheet: -2.36 (1.31), residues: 10 loop : -0.50 (0.34), residues: 237 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.010 0.002 HIS a 39 PHE 0.015 0.002 PHE f 61 TYR 0.018 0.002 TYR h 40 ARG 0.006 0.001 ARG c 77 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1650 Ramachandran restraints generated. 825 Oldfield, 0 Emsley, 825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1650 Ramachandran restraints generated. 825 Oldfield, 0 Emsley, 825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 129 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 127 time to evaluate : 1.100 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 50 GLU cc_start: 0.9304 (mp0) cc_final: 0.8987 (mp0) REVERT: a 94 GLU cc_start: 0.9276 (mp0) cc_final: 0.8917 (mm-30) REVERT: a 97 GLU cc_start: 0.9118 (OUTLIER) cc_final: 0.8714 (pm20) REVERT: a 120 MET cc_start: 0.8854 (mpp) cc_final: 0.8472 (mpp) REVERT: c 94 ASN cc_start: 0.9042 (t0) cc_final: 0.8829 (t0) REVERT: d 62 MET cc_start: 0.8728 (mmp) cc_final: 0.8448 (mmp) REVERT: d 99 ARG cc_start: 0.9343 (mtp85) cc_final: 0.8834 (ttm110) REVERT: e 50 GLU cc_start: 0.9614 (mp0) cc_final: 0.9331 (mp0) REVERT: e 104 PHE cc_start: 0.9707 (m-10) cc_final: 0.9105 (m-80) REVERT: e 106 ASP cc_start: 0.9479 (m-30) cc_final: 0.9268 (m-30) REVERT: e 125 GLN cc_start: 0.9411 (mp10) cc_final: 0.9178 (mp10) REVERT: f 85 ASP cc_start: 0.8763 (m-30) cc_final: 0.8422 (m-30) REVERT: g 61 GLU cc_start: 0.9432 (tm-30) cc_final: 0.8988 (tm-30) REVERT: g 73 ASN cc_start: 0.9498 (t0) cc_final: 0.9172 (t0) outliers start: 2 outliers final: 0 residues processed: 127 average time/residue: 0.2739 time to fit residues: 50.9688 Evaluate side-chains 91 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 90 time to evaluate : 1.063 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 57 optimal weight: 0.6980 chunk 31 optimal weight: 2.9990 chunk 85 optimal weight: 5.9990 chunk 69 optimal weight: 1.9990 chunk 28 optimal weight: 2.9990 chunk 102 optimal weight: 6.9990 chunk 111 optimal weight: 6.9990 chunk 91 optimal weight: 6.9990 chunk 101 optimal weight: 5.9990 chunk 35 optimal weight: 0.9990 chunk 82 optimal weight: 6.9990 overall best weight: 1.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 55 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8502 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 : 0.004 0.040 14846 Z= 0.223 Angle : 0.624 7.720 21563 Z= 0.372 Chirality : 0.036 0.160 2456 Planarity : 0.004 0.062 1498 Dihedral : 32.725 177.196 4809 Min Nonbonded Distance : 2.478 Molprobity Statistics. All-atom Clashscore : 12.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.30 % Favored : 97.70 % Rotamer: Outliers : 0.43 % Allowed : 4.33 % Favored : 95.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.08 (0.27), residues: 825 helix: 1.28 (0.21), residues: 582 sheet: -2.31 (1.33), residues: 10 loop : -0.43 (0.36), residues: 233 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS a 39 PHE 0.008 0.001 PHE b 100 TYR 0.012 0.001 TYR h 40 ARG 0.005 0.000 ARG f 40 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1650 Ramachandran restraints generated. 825 Oldfield, 0 Emsley, 825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1650 Ramachandran restraints generated. 825 Oldfield, 0 Emsley, 825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 152 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 149 time to evaluate : 1.050 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 50 GLU cc_start: 0.9312 (mp0) cc_final: 0.9021 (mp0) REVERT: a 106 ASP cc_start: 0.9013 (m-30) cc_final: 0.7776 (m-30) REVERT: b 58 LEU cc_start: 0.9840 (tt) cc_final: 0.9519 (pp) REVERT: b 72 TYR cc_start: 0.9160 (m-80) cc_final: 0.8882 (m-80) REVERT: c 25 PHE cc_start: 0.8591 (m-80) cc_final: 0.8291 (m-80) REVERT: c 94 ASN cc_start: 0.8980 (t0) cc_final: 0.8768 (t0) REVERT: c 95 LYS cc_start: 0.9445 (ttmm) cc_final: 0.8954 (mppt) REVERT: d 85 LYS cc_start: 0.9681 (mppt) cc_final: 0.9398 (mmtm) REVERT: d 99 ARG cc_start: 0.9263 (mtp85) cc_final: 0.8820 (ttm110) REVERT: e 54 TYR cc_start: 0.9444 (m-80) cc_final: 0.9185 (m-80) REVERT: e 90 MET cc_start: 0.9413 (mmp) cc_final: 0.9008 (mmm) REVERT: e 104 PHE cc_start: 0.9628 (m-10) cc_final: 0.9025 (m-80) REVERT: e 106 ASP cc_start: 0.9428 (m-30) cc_final: 0.9217 (m-30) REVERT: e 120 MET cc_start: 0.6958 (mtt) cc_final: 0.6661 (mtt) REVERT: f 44 LYS cc_start: 0.9316 (tttt) cc_final: 0.9077 (ttmt) REVERT: f 58 LEU cc_start: 0.9846 (tt) cc_final: 0.9572 (pp) REVERT: f 85 ASP cc_start: 0.8645 (m-30) cc_final: 0.8339 (m-30) REVERT: g 61 GLU cc_start: 0.9432 (tm-30) cc_final: 0.8990 (tm-30) REVERT: h 68 ASP cc_start: 0.9301 (t0) cc_final: 0.9084 (t0) outliers start: 3 outliers final: 3 residues processed: 149 average time/residue: 0.2849 time to fit residues: 60.5684 Evaluate side-chains 113 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 110 time to evaluate : 1.097 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 101 optimal weight: 6.9990 chunk 77 optimal weight: 5.9990 chunk 53 optimal weight: 5.9990 chunk 11 optimal weight: 3.9990 chunk 49 optimal weight: 0.9980 chunk 69 optimal weight: 1.9990 chunk 103 optimal weight: 7.9990 chunk 109 optimal weight: 7.9990 chunk 97 optimal weight: 6.9990 chunk 29 optimal weight: 6.9990 chunk 90 optimal weight: 10.0000 overall best weight: 3.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 55 GLN ** a 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 75 HIS c 68 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8556 moved from start: 0.3086 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.045 14846 Z= 0.331 Angle : 0.663 9.477 21563 Z= 0.392 Chirality : 0.037 0.148 2456 Planarity : 0.005 0.070 1498 Dihedral : 32.669 174.313 4809 Min Nonbonded Distance : 2.390 Molprobity Statistics. All-atom Clashscore : 16.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.94 % Favored : 98.06 % Rotamer: Outliers : 0.00 % Allowed : 2.89 % Favored : 97.11 % 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: 1.05 (0.27), residues: 825 helix: 1.25 (0.20), residues: 582 sheet: -2.05 (1.56), residues: 10 loop : -0.42 (0.36), residues: 233 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.002 HIS a 39 PHE 0.016 0.002 PHE f 100 TYR 0.017 0.002 TYR h 40 ARG 0.009 0.001 ARG f 92 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1650 Ramachandran restraints generated. 825 Oldfield, 0 Emsley, 825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1650 Ramachandran restraints generated. 825 Oldfield, 0 Emsley, 825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 137 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 137 time to evaluate : 1.205 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 50 GLU cc_start: 0.9316 (mp0) cc_final: 0.9024 (mp0) REVERT: a 90 MET cc_start: 0.9352 (mmp) cc_final: 0.9054 (mmm) REVERT: a 108 ASN cc_start: 0.9048 (m-40) cc_final: 0.8842 (m110) REVERT: b 58 LEU cc_start: 0.9842 (tt) cc_final: 0.9523 (pp) REVERT: c 25 PHE cc_start: 0.8575 (m-80) cc_final: 0.8264 (m-80) REVERT: c 95 LYS cc_start: 0.9444 (ttmm) cc_final: 0.9011 (mppt) REVERT: d 35 GLU cc_start: 0.6681 (mt-10) cc_final: 0.6291 (mt-10) REVERT: d 62 MET cc_start: 0.8620 (mmp) cc_final: 0.8293 (mmp) REVERT: d 85 LYS cc_start: 0.9671 (mppt) cc_final: 0.9401 (mmtm) REVERT: d 99 ARG cc_start: 0.9291 (mtp85) cc_final: 0.8848 (ttm110) REVERT: e 50 GLU cc_start: 0.9617 (mp0) cc_final: 0.9325 (mp0) REVERT: e 104 PHE cc_start: 0.9394 (m-10) cc_final: 0.8925 (m-80) REVERT: e 105 GLU cc_start: 0.9408 (pm20) cc_final: 0.9164 (pm20) REVERT: e 106 ASP cc_start: 0.9422 (m-30) cc_final: 0.9089 (m-30) REVERT: e 120 MET cc_start: 0.7317 (mtt) cc_final: 0.6892 (mtt) REVERT: f 44 LYS cc_start: 0.9331 (tttt) cc_final: 0.9126 (tttt) REVERT: f 62 LEU cc_start: 0.9855 (mm) cc_final: 0.9649 (mm) REVERT: f 74 GLU cc_start: 0.9266 (pm20) cc_final: 0.9010 (pm20) REVERT: f 85 ASP cc_start: 0.8628 (m-30) cc_final: 0.8332 (m-30) REVERT: g 36 LYS cc_start: 0.8959 (mptt) cc_final: 0.8647 (mmtm) REVERT: g 61 GLU cc_start: 0.9420 (tm-30) cc_final: 0.8946 (tm-30) REVERT: h 52 THR cc_start: 0.8321 (m) cc_final: 0.8027 (p) REVERT: h 62 MET cc_start: 0.9083 (mmp) cc_final: 0.8877 (mmp) outliers start: 0 outliers final: 0 residues processed: 137 average time/residue: 0.2810 time to fit residues: 55.2077 Evaluate side-chains 103 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 103 time to evaluate : 1.125 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 62 optimal weight: 3.9990 chunk 1 optimal weight: 0.9980 chunk 81 optimal weight: 7.9990 chunk 45 optimal weight: 0.8980 chunk 93 optimal weight: 6.9990 chunk 75 optimal weight: 6.9990 chunk 0 optimal weight: 10.0000 chunk 55 optimal weight: 0.9990 chunk 98 optimal weight: 8.9990 chunk 27 optimal weight: 9.9990 chunk 36 optimal weight: 10.0000 overall best weight: 2.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 93 GLN c 94 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8528 moved from start: 0.3387 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.058 14846 Z= 0.271 Angle : 0.630 8.724 21563 Z= 0.373 Chirality : 0.035 0.155 2456 Planarity : 0.005 0.067 1498 Dihedral : 32.614 177.853 4809 Min Nonbonded Distance : 2.413 Molprobity Statistics. All-atom Clashscore : 14.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 0.72 % Allowed : 3.03 % Favored : 96.25 % 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: 1.17 (0.27), residues: 825 helix: 1.37 (0.20), residues: 582 sheet: -2.10 (1.49), residues: 10 loop : -0.48 (0.36), residues: 233 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HIS b 75 PHE 0.006 0.001 PHE a 104 TYR 0.017 0.002 TYR h 40 ARG 0.005 0.000 ARG f 92 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1650 Ramachandran restraints generated. 825 Oldfield, 0 Emsley, 825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1650 Ramachandran restraints generated. 825 Oldfield, 0 Emsley, 825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 150 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 145 time to evaluate : 0.974 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 50 GLU cc_start: 0.9319 (mp0) cc_final: 0.9010 (mp0) REVERT: b 58 LEU cc_start: 0.9847 (tt) cc_final: 0.9519 (pp) REVERT: c 25 PHE cc_start: 0.8661 (m-80) cc_final: 0.8305 (m-80) REVERT: c 90 ASP cc_start: 0.8553 (t70) cc_final: 0.8114 (t0) REVERT: c 94 ASN cc_start: 0.9096 (OUTLIER) cc_final: 0.8630 (m110) REVERT: c 95 LYS cc_start: 0.9504 (ttmm) cc_final: 0.9008 (mppt) REVERT: d 85 LYS cc_start: 0.9671 (mppt) cc_final: 0.9412 (mmtm) REVERT: d 99 ARG cc_start: 0.9276 (mtp85) cc_final: 0.8862 (ttm110) REVERT: e 48 LEU cc_start: 0.9813 (mp) cc_final: 0.9574 (mp) REVERT: e 50 GLU cc_start: 0.9622 (mp0) cc_final: 0.9323 (mp0) REVERT: e 82 LEU cc_start: 0.8662 (mt) cc_final: 0.8442 (mt) REVERT: e 90 MET cc_start: 0.9496 (mmm) cc_final: 0.9130 (tpp) REVERT: e 104 PHE cc_start: 0.9430 (m-10) cc_final: 0.8824 (m-80) REVERT: e 106 ASP cc_start: 0.9091 (m-30) cc_final: 0.8731 (m-30) REVERT: e 120 MET cc_start: 0.6879 (mtt) cc_final: 0.6615 (mtt) REVERT: f 44 LYS cc_start: 0.9327 (tttt) cc_final: 0.9084 (tttt) REVERT: f 59 LYS cc_start: 0.9842 (ptmm) cc_final: 0.9616 (ptmm) REVERT: f 85 ASP cc_start: 0.8605 (m-30) cc_final: 0.8293 (m-30) REVERT: g 61 GLU cc_start: 0.9431 (tm-30) cc_final: 0.8982 (tm-30) REVERT: h 52 THR cc_start: 0.8202 (m) cc_final: 0.7849 (p) REVERT: h 62 MET cc_start: 0.9171 (mmp) cc_final: 0.8962 (mmp) REVERT: h 68 ASP cc_start: 0.9293 (t0) cc_final: 0.9087 (t0) REVERT: h 116 LYS cc_start: 0.9632 (mtmm) cc_final: 0.9384 (ptpp) outliers start: 5 outliers final: 1 residues processed: 147 average time/residue: 0.2715 time to fit residues: 57.1249 Evaluate side-chains 109 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 107 time to evaluate : 0.956 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 98 optimal weight: 8.9990 chunk 21 optimal weight: 1.9990 chunk 64 optimal weight: 0.7980 chunk 26 optimal weight: 7.9990 chunk 109 optimal weight: 8.9990 chunk 90 optimal weight: 10.0000 chunk 50 optimal weight: 7.9990 chunk 9 optimal weight: 0.0370 chunk 36 optimal weight: 10.0000 chunk 57 optimal weight: 0.6980 chunk 105 optimal weight: 10.0000 overall best weight: 2.3062 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 75 HIS h 109 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8518 moved from start: 0.3632 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 14846 Z= 0.247 Angle : 0.627 8.544 21563 Z= 0.371 Chirality : 0.035 0.155 2456 Planarity : 0.004 0.067 1498 Dihedral : 32.501 176.460 4809 Min Nonbonded Distance : 2.368 Molprobity Statistics. All-atom Clashscore : 13.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 0.14 % Allowed : 1.30 % Favored : 98.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.33 (0.28), residues: 825 helix: 1.50 (0.21), residues: 580 sheet: -2.10 (1.50), residues: 10 loop : -0.46 (0.36), residues: 235 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.002 HIS b 75 PHE 0.009 0.001 PHE f 100 TYR 0.024 0.002 TYR e 54 ARG 0.005 0.000 ARG f 92 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1650 Ramachandran restraints generated. 825 Oldfield, 0 Emsley, 825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1650 Ramachandran restraints generated. 825 Oldfield, 0 Emsley, 825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 148 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 147 time to evaluate : 1.087 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 106 ASP cc_start: 0.8287 (m-30) cc_final: 0.8078 (m-30) REVERT: b 58 LEU cc_start: 0.9847 (tt) cc_final: 0.9535 (pp) REVERT: c 25 PHE cc_start: 0.8695 (m-80) cc_final: 0.8285 (m-80) REVERT: c 95 LYS cc_start: 0.9449 (ttmm) cc_final: 0.8967 (mppt) REVERT: d 85 LYS cc_start: 0.9670 (mppt) cc_final: 0.9410 (mmtm) REVERT: d 99 ARG cc_start: 0.9286 (mtp85) cc_final: 0.8880 (ttm110) REVERT: d 113 GLU cc_start: 0.9230 (mp0) cc_final: 0.8823 (mp0) REVERT: e 48 LEU cc_start: 0.9797 (mp) cc_final: 0.9555 (mp) REVERT: e 50 GLU cc_start: 0.9670 (mp0) cc_final: 0.9318 (mp0) REVERT: e 90 MET cc_start: 0.9538 (mmm) cc_final: 0.9206 (tpp) REVERT: e 104 PHE cc_start: 0.9176 (m-10) cc_final: 0.8750 (m-80) REVERT: e 105 GLU cc_start: 0.9439 (pm20) cc_final: 0.9168 (pm20) REVERT: e 120 MET cc_start: 0.7100 (mtt) cc_final: 0.6687 (mtt) REVERT: e 125 GLN cc_start: 0.9412 (mp10) cc_final: 0.9100 (mp10) REVERT: f 44 LYS cc_start: 0.9299 (tttt) cc_final: 0.9045 (tttt) REVERT: f 59 LYS cc_start: 0.9820 (ptmm) cc_final: 0.9564 (ptmm) REVERT: f 74 GLU cc_start: 0.9360 (pm20) cc_final: 0.8980 (pm20) REVERT: f 85 ASP cc_start: 0.8640 (m-30) cc_final: 0.8329 (m-30) REVERT: g 61 GLU cc_start: 0.9439 (tm-30) cc_final: 0.8999 (tm-30) REVERT: h 52 THR cc_start: 0.8141 (m) cc_final: 0.7785 (p) REVERT: h 62 MET cc_start: 0.9191 (mmp) cc_final: 0.8937 (mmp) REVERT: h 68 ASP cc_start: 0.9288 (t0) cc_final: 0.9079 (t0) REVERT: h 116 LYS cc_start: 0.9648 (mtmm) cc_final: 0.9435 (ptpp) outliers start: 1 outliers final: 0 residues processed: 147 average time/residue: 0.2991 time to fit residues: 62.7901 Evaluate side-chains 108 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 108 time to evaluate : 1.097 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 12 optimal weight: 1.9990 chunk 62 optimal weight: 0.0970 chunk 79 optimal weight: 6.9990 chunk 61 optimal weight: 0.2980 chunk 92 optimal weight: 6.9990 chunk 108 optimal weight: 30.0000 chunk 68 optimal weight: 3.9990 chunk 66 optimal weight: 0.7980 chunk 50 optimal weight: 0.9980 chunk 67 optimal weight: 0.9990 chunk 43 optimal weight: 0.9980 overall best weight: 0.6378 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 75 HIS b 93 GLN e 39 HIS h 95 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8438 moved from start: 0.3870 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 14846 Z= 0.182 Angle : 0.602 6.726 21563 Z= 0.358 Chirality : 0.034 0.177 2456 Planarity : 0.004 0.065 1498 Dihedral : 32.116 176.941 4809 Min Nonbonded Distance : 2.348 Molprobity Statistics. All-atom Clashscore : 12.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.42 % Favored : 97.58 % Rotamer: Outliers : 0.00 % Allowed : 2.02 % Favored : 97.98 % 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: 1.44 (0.28), residues: 825 helix: 1.64 (0.21), residues: 580 sheet: -2.22 (1.43), residues: 10 loop : -0.57 (0.36), residues: 235 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HIS h 109 PHE 0.007 0.001 PHE b 61 TYR 0.014 0.001 TYR h 40 ARG 0.007 0.000 ARG h 99 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1650 Ramachandran restraints generated. 825 Oldfield, 0 Emsley, 825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1650 Ramachandran restraints generated. 825 Oldfield, 0 Emsley, 825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 156 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 156 time to evaluate : 1.089 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 50 GLU cc_start: 0.9347 (mp0) cc_final: 0.9060 (mp0) REVERT: a 106 ASP cc_start: 0.8419 (m-30) cc_final: 0.8078 (m-30) REVERT: b 58 LEU cc_start: 0.9831 (tt) cc_final: 0.9531 (pp) REVERT: b 74 GLU cc_start: 0.9111 (pm20) cc_final: 0.8824 (pm20) REVERT: c 25 PHE cc_start: 0.8664 (m-80) cc_final: 0.8192 (m-80) REVERT: c 90 ASP cc_start: 0.8479 (t70) cc_final: 0.8237 (t0) REVERT: c 95 LYS cc_start: 0.9445 (ttmm) cc_final: 0.8921 (mppt) REVERT: d 85 LYS cc_start: 0.9686 (mppt) cc_final: 0.9454 (mmtm) REVERT: d 99 ARG cc_start: 0.9255 (mtp85) cc_final: 0.8814 (ttm110) REVERT: e 79 LYS cc_start: 0.9338 (tppt) cc_final: 0.9063 (mmmm) REVERT: e 90 MET cc_start: 0.9451 (mmm) cc_final: 0.9038 (tpp) REVERT: e 100 LEU cc_start: 0.9531 (mm) cc_final: 0.8980 (mm) REVERT: e 104 PHE cc_start: 0.9260 (m-10) cc_final: 0.8699 (m-80) REVERT: e 120 MET cc_start: 0.6723 (mtt) cc_final: 0.6418 (mtt) REVERT: f 59 LYS cc_start: 0.9813 (ptmm) cc_final: 0.9613 (ptmm) REVERT: f 85 ASP cc_start: 0.8663 (m-30) cc_final: 0.8354 (m-30) REVERT: g 61 GLU cc_start: 0.9438 (tm-30) cc_final: 0.9020 (tm-30) REVERT: h 34 LYS cc_start: 0.8582 (mtmm) cc_final: 0.8366 (mtmm) REVERT: h 52 THR cc_start: 0.7948 (m) cc_final: 0.7608 (p) outliers start: 0 outliers final: 0 residues processed: 156 average time/residue: 0.2932 time to fit residues: 64.7454 Evaluate side-chains 111 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 111 time to evaluate : 1.245 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 65 optimal weight: 10.0000 chunk 32 optimal weight: 0.7980 chunk 21 optimal weight: 5.9990 chunk 69 optimal weight: 7.9990 chunk 74 optimal weight: 7.9990 chunk 53 optimal weight: 20.0000 chunk 10 optimal weight: 0.9980 chunk 85 optimal weight: 6.9990 chunk 99 optimal weight: 6.9990 chunk 104 optimal weight: 6.9990 chunk 95 optimal weight: 6.9990 overall best weight: 4.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 39 HIS u 94 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8551 moved from start: 0.4096 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.072 14846 Z= 0.359 Angle : 0.674 9.148 21563 Z= 0.397 Chirality : 0.037 0.168 2456 Planarity : 0.005 0.067 1498 Dihedral : 32.347 173.930 4809 Min Nonbonded Distance : 2.323 Molprobity Statistics. All-atom Clashscore : 17.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.91 % Favored : 97.09 % Rotamer: Outliers : 0.00 % Allowed : 1.44 % Favored : 98.56 % 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: 1.21 (0.28), residues: 825 helix: 1.44 (0.21), residues: 580 sheet: -2.15 (1.61), residues: 10 loop : -0.57 (0.37), residues: 235 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.011 0.002 HIS b 75 PHE 0.015 0.002 PHE f 100 TYR 0.047 0.003 TYR f 98 ARG 0.015 0.001 ARG b 95 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1650 Ramachandran restraints generated. 825 Oldfield, 0 Emsley, 825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1650 Ramachandran restraints generated. 825 Oldfield, 0 Emsley, 825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 138 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 138 time to evaluate : 1.128 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 50 GLU cc_start: 0.9344 (mp0) cc_final: 0.9069 (mp0) REVERT: a 81 ASP cc_start: 0.9058 (t0) cc_final: 0.8222 (p0) REVERT: a 82 LEU cc_start: 0.8500 (mm) cc_final: 0.8296 (mp) REVERT: a 93 GLN cc_start: 0.9393 (tt0) cc_final: 0.8753 (tm-30) REVERT: a 97 GLU cc_start: 0.9352 (pm20) cc_final: 0.8518 (pm20) REVERT: a 106 ASP cc_start: 0.8961 (m-30) cc_final: 0.8725 (m-30) REVERT: b 58 LEU cc_start: 0.9850 (tt) cc_final: 0.9547 (pp) REVERT: c 25 PHE cc_start: 0.8702 (m-80) cc_final: 0.8256 (m-80) REVERT: c 90 ASP cc_start: 0.8598 (t70) cc_final: 0.8322 (t0) REVERT: c 95 LYS cc_start: 0.9406 (ttmm) cc_final: 0.8885 (mppt) REVERT: d 35 GLU cc_start: 0.6827 (mt-10) cc_final: 0.6561 (mt-10) REVERT: d 65 PHE cc_start: 0.8958 (t80) cc_final: 0.8632 (t80) REVERT: d 99 ARG cc_start: 0.9303 (mtp85) cc_final: 0.8900 (ttm110) REVERT: e 50 GLU cc_start: 0.9658 (mp0) cc_final: 0.9362 (mp0) REVERT: e 90 MET cc_start: 0.9501 (mmm) cc_final: 0.9190 (tpp) REVERT: e 104 PHE cc_start: 0.9315 (m-10) cc_final: 0.8807 (m-80) REVERT: e 106 ASP cc_start: 0.9364 (m-30) cc_final: 0.8632 (m-30) REVERT: e 120 MET cc_start: 0.7645 (mtt) cc_final: 0.7225 (mtt) REVERT: f 84 MET cc_start: 0.9351 (mmt) cc_final: 0.9146 (mmm) REVERT: f 85 ASP cc_start: 0.8652 (m-30) cc_final: 0.8407 (m-30) REVERT: f 98 TYR cc_start: 0.8478 (m-80) cc_final: 0.8007 (m-80) REVERT: g 61 GLU cc_start: 0.9447 (tm-30) cc_final: 0.9003 (tm-30) REVERT: h 52 THR cc_start: 0.8201 (m) cc_final: 0.7832 (p) outliers start: 0 outliers final: 0 residues processed: 138 average time/residue: 0.2726 time to fit residues: 54.5444 Evaluate side-chains 95 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 95 time to evaluate : 1.057 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 101 optimal weight: 6.9990 chunk 104 optimal weight: 6.9990 chunk 61 optimal weight: 7.9990 chunk 44 optimal weight: 6.9990 chunk 79 optimal weight: 6.9990 chunk 31 optimal weight: 2.9990 chunk 91 optimal weight: 7.9990 chunk 95 optimal weight: 5.9990 chunk 66 optimal weight: 0.7980 chunk 107 optimal weight: 8.9990 chunk 65 optimal weight: 8.9990 overall best weight: 4.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 109 HIS ** u 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8596 moved from start: 0.4606 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.067 14846 Z= 0.396 Angle : 0.734 10.063 21563 Z= 0.429 Chirality : 0.039 0.175 2456 Planarity : 0.005 0.067 1498 Dihedral : 32.849 175.114 4809 Min Nonbonded Distance : 2.337 Molprobity Statistics. All-atom Clashscore : 20.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 0.00 % Allowed : 0.87 % Favored : 99.13 % 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: 0.64 (0.27), residues: 825 helix: 0.99 (0.20), residues: 580 sheet: -2.66 (1.63), residues: 10 loop : -0.71 (0.37), residues: 235 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.011 0.002 HIS b 75 PHE 0.017 0.002 PHE f 100 TYR 0.039 0.003 TYR f 98 ARG 0.013 0.001 ARG b 95 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1650 Ramachandran restraints generated. 825 Oldfield, 0 Emsley, 825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1650 Ramachandran restraints generated. 825 Oldfield, 0 Emsley, 825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 133 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 133 time to evaluate : 1.243 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 90 MET cc_start: 0.9367 (mmp) cc_final: 0.9152 (mmm) REVERT: a 93 GLN cc_start: 0.9477 (tt0) cc_final: 0.8786 (tm-30) REVERT: a 97 GLU cc_start: 0.9309 (pm20) cc_final: 0.8442 (pm20) REVERT: b 58 LEU cc_start: 0.9820 (tt) cc_final: 0.9526 (pp) REVERT: b 74 GLU cc_start: 0.9277 (pm20) cc_final: 0.8965 (pm20) REVERT: c 25 PHE cc_start: 0.8701 (m-80) cc_final: 0.8238 (m-80) REVERT: c 90 ASP cc_start: 0.8653 (t70) cc_final: 0.8356 (t0) REVERT: c 95 LYS cc_start: 0.9424 (ttmm) cc_final: 0.8905 (mppt) REVERT: d 35 GLU cc_start: 0.6740 (mt-10) cc_final: 0.6466 (mt-10) REVERT: d 85 LYS cc_start: 0.9650 (mppt) cc_final: 0.9393 (mmtm) REVERT: d 99 ARG cc_start: 0.9276 (mtp85) cc_final: 0.8812 (ttm110) REVERT: d 113 GLU cc_start: 0.9310 (mp0) cc_final: 0.8950 (mp0) REVERT: e 50 GLU cc_start: 0.9668 (mp0) cc_final: 0.9369 (mp0) REVERT: e 79 LYS cc_start: 0.9355 (mmmm) cc_final: 0.9115 (tttt) REVERT: e 90 MET cc_start: 0.9460 (mmm) cc_final: 0.9165 (tpp) REVERT: e 104 PHE cc_start: 0.9281 (m-10) cc_final: 0.8768 (m-80) REVERT: e 105 GLU cc_start: 0.9541 (pm20) cc_final: 0.9241 (pm20) REVERT: e 106 ASP cc_start: 0.9338 (m-30) cc_final: 0.9005 (m-30) REVERT: f 59 LYS cc_start: 0.9808 (ptmm) cc_final: 0.9577 (ptmm) REVERT: f 72 TYR cc_start: 0.9625 (m-80) cc_final: 0.9385 (m-80) REVERT: f 85 ASP cc_start: 0.8624 (m-30) cc_final: 0.8217 (m-30) REVERT: f 98 TYR cc_start: 0.8362 (m-80) cc_final: 0.8047 (m-80) REVERT: g 61 GLU cc_start: 0.9448 (tm-30) cc_final: 0.8927 (tm-30) REVERT: h 52 THR cc_start: 0.8295 (m) cc_final: 0.7915 (p) outliers start: 0 outliers final: 0 residues processed: 133 average time/residue: 0.2797 time to fit residues: 53.8644 Evaluate side-chains 100 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 100 time to evaluate : 1.192 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 50 optimal weight: 0.6980 chunk 74 optimal weight: 6.9990 chunk 112 optimal weight: 30.0000 chunk 103 optimal weight: 6.9990 chunk 89 optimal weight: 10.0000 chunk 9 optimal weight: 0.1980 chunk 69 optimal weight: 1.9990 chunk 54 optimal weight: 9.9990 chunk 71 optimal weight: 4.9990 chunk 95 optimal weight: 5.9990 chunk 27 optimal weight: 10.0000 overall best weight: 2.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 93 GLN a 108 ASN e 39 HIS ** u 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8551 moved from start: 0.4668 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 14846 Z= 0.282 Angle : 0.686 8.352 21563 Z= 0.402 Chirality : 0.037 0.186 2456 Planarity : 0.005 0.067 1498 Dihedral : 32.700 175.120 4809 Min Nonbonded Distance : 2.324 Molprobity Statistics. All-atom Clashscore : 16.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.39 % Favored : 96.61 % Rotamer: Outliers : 0.00 % Allowed : 0.43 % Favored : 99.57 % 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: 0.75 (0.28), residues: 825 helix: 1.10 (0.21), residues: 580 sheet: -2.94 (1.59), residues: 10 loop : -0.72 (0.37), residues: 235 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.002 HIS b 75 PHE 0.007 0.001 PHE e 104 TYR 0.037 0.003 TYR f 98 ARG 0.012 0.001 ARG b 95 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1650 Ramachandran restraints generated. 825 Oldfield, 0 Emsley, 825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1650 Ramachandran restraints generated. 825 Oldfield, 0 Emsley, 825 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 136 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 136 time to evaluate : 1.061 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 90 MET cc_start: 0.9307 (mmp) cc_final: 0.9081 (mmm) REVERT: a 93 GLN cc_start: 0.9454 (tt0) cc_final: 0.8825 (tm-30) REVERT: a 97 GLU cc_start: 0.9315 (pm20) cc_final: 0.8458 (pm20) REVERT: a 117 VAL cc_start: 0.9097 (m) cc_final: 0.8760 (p) REVERT: b 58 LEU cc_start: 0.9828 (tt) cc_final: 0.9522 (pp) REVERT: c 25 PHE cc_start: 0.8711 (m-80) cc_final: 0.8260 (m-80) REVERT: c 90 ASP cc_start: 0.8575 (t70) cc_final: 0.8285 (t0) REVERT: c 95 LYS cc_start: 0.9448 (ttmm) cc_final: 0.8931 (mppt) REVERT: d 35 GLU cc_start: 0.6757 (mt-10) cc_final: 0.6493 (mt-10) REVERT: d 85 LYS cc_start: 0.9656 (mppt) cc_final: 0.9397 (mmtm) REVERT: d 99 ARG cc_start: 0.9269 (mtp85) cc_final: 0.8813 (ttm110) REVERT: d 113 GLU cc_start: 0.9273 (mp0) cc_final: 0.8806 (mp0) REVERT: e 50 GLU cc_start: 0.9672 (mp0) cc_final: 0.9356 (mp0) REVERT: e 90 MET cc_start: 0.9471 (mmm) cc_final: 0.9132 (tpp) REVERT: e 104 PHE cc_start: 0.9231 (m-10) cc_final: 0.8699 (m-80) REVERT: e 105 GLU cc_start: 0.9504 (pm20) cc_final: 0.9189 (pm20) REVERT: e 106 ASP cc_start: 0.9273 (m-30) cc_final: 0.8936 (m-30) REVERT: e 120 MET cc_start: 0.7236 (mtt) cc_final: 0.6076 (mtt) REVERT: e 123 ASP cc_start: 0.8059 (m-30) cc_final: 0.7488 (m-30) REVERT: f 72 TYR cc_start: 0.9590 (m-80) cc_final: 0.9256 (m-80) REVERT: f 85 ASP cc_start: 0.8729 (m-30) cc_final: 0.8368 (m-30) REVERT: f 98 TYR cc_start: 0.8382 (m-80) cc_final: 0.8012 (m-80) REVERT: g 61 GLU cc_start: 0.9454 (tm-30) cc_final: 0.8959 (tm-30) REVERT: h 71 GLU cc_start: 0.9216 (mm-30) cc_final: 0.8983 (mm-30) outliers start: 0 outliers final: 0 residues processed: 136 average time/residue: 0.2904 time to fit residues: 56.8004 Evaluate side-chains 105 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 105 time to evaluate : 1.158 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 113 random chunks: chunk 82 optimal weight: 6.9990 chunk 13 optimal weight: 0.0670 chunk 24 optimal weight: 1.9990 chunk 89 optimal weight: 10.0000 chunk 37 optimal weight: 2.9990 chunk 92 optimal weight: 6.9990 chunk 11 optimal weight: 9.9990 chunk 16 optimal weight: 0.8980 chunk 78 optimal weight: 6.9990 chunk 5 optimal weight: 0.9980 chunk 64 optimal weight: 0.8980 overall best weight: 0.9720 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 108 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2918 r_free = 0.2918 target = 0.029316 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.2575 r_free = 0.2575 target = 0.022008 restraints weight = 161196.898| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.2618 r_free = 0.2618 target = 0.022830 restraints weight = 74167.945| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.2647 r_free = 0.2647 target = 0.023390 restraints weight = 44598.635| |-----------------------------------------------------------------------------| r_work (final): 0.2627 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8524 moved from start: 0.4808 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 14846 Z= 0.197 Angle : 0.643 7.608 21563 Z= 0.378 Chirality : 0.036 0.231 2456 Planarity : 0.004 0.066 1498 Dihedral : 32.223 174.328 4809 Min Nonbonded Distance : 2.340 Molprobity Statistics. All-atom Clashscore : 13.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.91 % Favored : 97.09 % Rotamer: Outliers : 0.00 % Allowed : 0.43 % Favored : 99.57 % 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: 1.04 (0.28), residues: 825 helix: 1.35 (0.21), residues: 580 sheet: -3.03 (1.49), residues: 10 loop : -0.71 (0.37), residues: 235 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HIS b 75 PHE 0.012 0.001 PHE a 104 TYR 0.028 0.002 TYR f 98 ARG 0.012 0.001 ARG b 95 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2163.17 seconds wall clock time: 41 minutes 21.35 seconds (2481.35 seconds total)