Starting phenix.real_space_refine on Sat Aug 23 08:35:56 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9be6_44471/08_2025/9be6_44471.cif Found real_map, /net/cci-nas-00/data/ceres_data/9be6_44471/08_2025/9be6_44471.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/9be6_44471/08_2025/9be6_44471.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9be6_44471/08_2025/9be6_44471.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/9be6_44471/08_2025/9be6_44471.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9be6_44471/08_2025/9be6_44471.map" } resolution = 3.0 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.177 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 253 5.49 5 S 12 5.16 5 C 6227 2.51 5 N 2094 2.21 5 O 2577 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 16 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 11163 Number of models: 1 Model: "" Number of chains: 10 Chain: "A" Number of atoms: 802 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 802 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 3, 'TRANS': 93} 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: 795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 795 Classifications: {'peptide': 103} Link IDs: {'PTRANS': 5, 'TRANS': 97} Chain: "D" Number of atoms: 745 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 745 Classifications: {'peptide': 95} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 92} Chain: "E" Number of atoms: 801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 801 Classifications: {'peptide': 97} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 3, 'TRANS': 93} Chain: "F" Number of atoms: 619 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 619 Classifications: {'peptide': 78} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 76} Chain: "G" Number of atoms: 809 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 809 Classifications: {'peptide': 105} Link IDs: {'PTRANS': 5, 'TRANS': 99} Chain: "H" Number of atoms: 726 Number of conformers: 1 Conformer: "" Number of residues, atoms: 93, 726 Classifications: {'peptide': 93} Link IDs: {'PTRANS': 2, 'TRANS': 90} Chain: "I" Number of atoms: 2587 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 2587 Classifications: {'DNA': 127} Link IDs: {'rna3p': 126} Chain: "J" Number of atoms: 2617 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 2617 Classifications: {'DNA': 127} Modifications used: {'5*END': 1} Link IDs: {'rna3p': 126} Time building chain proxies: 2.86, per 1000 atoms: 0.26 Number of scatterers: 11163 At special positions: 0 Unit cell: (77.469, 121.618, 117.453, 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 12 16.00 P 253 15.00 O 2577 8.00 N 2094 7.00 C 6227 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 0.79 Conformation dependent library (CDL) restraints added in 186.8 milliseconds Enol-peptide restraints added in 238.4 nanoseconds 1470 Ramachandran restraints generated. 735 Oldfield, 0 Emsley, 735 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1406 Finding SS restraints... Secondary structure from input PDB file: 35 helices and 10 sheets defined 72.8% alpha, 3.2% beta 123 base pairs and 219 stacking pairs defined. Time for finding SS restraints: 1.68 Creating SS restraints... Processing helix chain 'A' and resid 44 through 57 removed outlier: 3.523A pdb=" N LEU A 48 " --> pdb=" O GLY A 44 " (cutoff:3.500A) Processing helix chain 'A' and resid 63 through 77 removed outlier: 3.667A pdb=" N PHE A 67 " --> pdb=" O ARG A 63 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N ASP A 77 " --> pdb=" O GLU A 73 " (cutoff:3.500A) Processing helix chain 'A' and resid 85 through 114 removed outlier: 3.556A pdb=" N ALA A 114 " --> pdb=" O CYS A 110 " (cutoff:3.500A) Processing helix chain 'A' and resid 120 through 132 removed outlier: 3.604A pdb=" N ILE A 124 " --> pdb=" O MET A 120 " (cutoff:3.500A) Processing helix chain 'B' and resid 25 through 29 Processing helix chain 'B' and resid 30 through 41 Processing helix chain 'B' and resid 49 through 76 removed outlier: 3.989A pdb=" N GLU B 53 " --> pdb=" O LEU B 49 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ASP B 68 " --> pdb=" O ASN B 64 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA B 76 " --> pdb=" O TYR B 72 " (cutoff:3.500A) Processing helix chain 'B' and resid 82 through 93 removed outlier: 3.661A pdb=" N VAL B 86 " --> pdb=" O THR B 82 " (cutoff:3.500A) Processing helix chain 'C' and resid 17 through 22 removed outlier: 3.699A pdb=" N ALA C 21 " --> pdb=" O ARG C 17 " (cutoff:3.500A) Processing helix chain 'C' and resid 26 through 37 Processing helix chain 'C' and resid 46 through 73 Processing helix chain 'C' and resid 79 through 90 Processing helix chain 'C' and resid 90 through 97 Processing helix chain 'D' and resid 34 through 46 Processing helix chain 'D' and resid 52 through 81 Processing helix chain 'D' and resid 87 through 99 removed outlier: 3.502A pdb=" N ILE D 91 " --> pdb=" O THR D 87 " (cutoff:3.500A) Processing helix chain 'D' and resid 100 through 121 Processing helix chain 'E' and resid 44 through 55 removed outlier: 3.595A pdb=" N LEU E 48 " --> pdb=" O GLY E 44 " (cutoff:3.500A) Processing helix chain 'E' and resid 63 through 76 removed outlier: 3.635A 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 131 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: 3.955A pdb=" N GLU F 53 " --> pdb=" O LEU F 49 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ALA F 76 " --> pdb=" O TYR F 72 " (cutoff:3.500A) Processing helix chain 'F' and resid 82 through 93 removed outlier: 3.796A pdb=" N VAL F 86 " --> pdb=" O THR F 82 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLN F 93 " --> pdb=" O ALA F 89 " (cutoff:3.500A) Processing helix chain 'G' and resid 16 through 22 Processing helix chain 'G' and resid 26 through 36 removed outlier: 3.509A pdb=" N VAL G 30 " --> pdb=" O PRO G 26 " (cutoff:3.500A) Processing helix chain 'G' and resid 46 through 73 removed outlier: 3.722A pdb=" N LEU G 65 " --> pdb=" O GLU G 61 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ASN G 73 " --> pdb=" O ALA G 69 " (cutoff:3.500A) Processing helix chain 'G' and resid 79 through 90 removed outlier: 3.534A pdb=" N LEU G 83 " --> pdb=" O ILE G 79 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ASP G 90 " --> pdb=" O ALA G 86 " (cutoff:3.500A) Processing helix chain 'G' and resid 90 through 97 Processing helix chain 'G' and resid 112 through 116 Processing helix chain 'H' and resid 34 through 46 Processing helix chain 'H' and resid 52 through 81 removed outlier: 3.521A pdb=" N ASN H 81 " --> pdb=" O LEU H 77 " (cutoff:3.500A) Processing helix chain 'H' and resid 87 through 99 Processing helix chain 'H' and resid 100 through 121 Processing sheet with id=AA1, first strand: chain 'A' and resid 83 through 84 removed outlier: 6.637A 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 Processing sheet with id=AA4, first strand: chain 'C' and resid 42 through 43 removed outlier: 7.351A pdb=" N ARG C 42 " --> pdb=" O ILE D 86 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'C' and resid 77 through 78 Processing sheet with id=AA6, first strand: chain 'C' and resid 100 through 102 Processing sheet with id=AA7, first strand: chain 'E' and resid 83 through 84 removed outlier: 7.027A pdb=" N ARG E 83 " --> pdb=" O VAL F 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA7 Processing sheet with id=AA8, first strand: chain 'E' and resid 118 through 119 Processing sheet with id=AA9, first strand: chain 'G' and resid 42 through 43 removed outlier: 7.327A pdb=" N ARG G 42 " --> pdb=" O ILE H 86 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA9 Processing sheet with id=AB1, first strand: chain 'G' and resid 77 through 78 395 hydrogen bonds defined for protein. 1167 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 314 hydrogen bonds 628 hydrogen bond angles 0 basepair planarities 123 basepair parallelities 219 stacking parallelities Total time for adding SS restraints: 2.04 Time building geometry restraints manager: 1.03 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 1994 1.33 - 1.45: 3834 1.45 - 1.57: 5520 1.57 - 1.69: 505 1.69 - 1.81: 22 Bond restraints: 11875 Sorted by residual: bond pdb=" C3' DT J -17 " pdb=" O3' DT J -17 " ideal model delta sigma weight residual 1.422 1.470 -0.048 3.00e-02 1.11e+03 2.58e+00 bond pdb=" C3' DC J 34 " pdb=" O3' DC J 34 " ideal model delta sigma weight residual 1.422 1.457 -0.035 3.00e-02 1.11e+03 1.38e+00 bond pdb=" C3' DC I 4 " pdb=" O3' DC I 4 " ideal model delta sigma weight residual 1.422 1.457 -0.035 3.00e-02 1.11e+03 1.35e+00 bond pdb=" C3' DC J 34 " pdb=" C2' DC J 34 " ideal model delta sigma weight residual 1.525 1.546 -0.021 2.00e-02 2.50e+03 1.09e+00 bond pdb=" C3' DA J -38 " pdb=" C2' DA J -38 " ideal model delta sigma weight residual 1.525 1.545 -0.020 2.00e-02 2.50e+03 1.02e+00 ... (remaining 11870 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.27: 16307 1.27 - 2.53: 745 2.53 - 3.80: 58 3.80 - 5.06: 12 5.06 - 6.33: 4 Bond angle restraints: 17126 Sorted by residual: angle pdb=" N VAL E 117 " pdb=" CA VAL E 117 " pdb=" C VAL E 117 " ideal model delta sigma weight residual 113.53 108.43 5.10 9.80e-01 1.04e+00 2.71e+01 angle pdb=" N GLU E 50 " pdb=" CA GLU E 50 " pdb=" CB GLU E 50 " ideal model delta sigma weight residual 110.39 115.37 -4.98 1.66e+00 3.63e-01 9.01e+00 angle pdb=" N GLY H 101 " pdb=" CA GLY H 101 " pdb=" C GLY H 101 " ideal model delta sigma weight residual 113.18 119.51 -6.33 2.37e+00 1.78e-01 7.12e+00 angle pdb=" C ARG E 49 " pdb=" N GLU E 50 " pdb=" CA GLU E 50 " ideal model delta sigma weight residual 120.72 116.50 4.22 1.67e+00 3.59e-01 6.37e+00 angle pdb=" CA VAL E 117 " pdb=" C VAL E 117 " pdb=" N THR E 118 " ideal model delta sigma weight residual 119.31 116.68 2.63 1.15e+00 7.56e-01 5.24e+00 ... (remaining 17121 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 33.26: 5196 33.26 - 66.53: 1288 66.53 - 99.79: 22 99.79 - 133.06: 2 133.06 - 166.32: 1 Dihedral angle restraints: 6509 sinusoidal: 4330 harmonic: 2179 Sorted by residual: dihedral pdb=" C4' DT J -17 " pdb=" C3' DT J -17 " pdb=" O3' DT J -17 " pdb=" P DT J -16 " ideal model delta sinusoidal sigma weight residual 220.00 53.68 166.32 1 3.50e+01 8.16e-04 1.55e+01 dihedral pdb=" CA PRO H 100 " pdb=" C PRO H 100 " pdb=" N GLY H 101 " pdb=" CA GLY H 101 " ideal model delta harmonic sigma weight residual -180.00 -160.84 -19.16 0 5.00e+00 4.00e-02 1.47e+01 dihedral pdb=" C4' DC I 4 " pdb=" C3' DC I 4 " pdb=" O3' DC I 4 " pdb=" P DC I 5 " ideal model delta sinusoidal sigma weight residual 220.00 104.68 115.32 1 3.50e+01 8.16e-04 1.12e+01 ... (remaining 6506 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.036: 1414 0.036 - 0.072: 438 0.072 - 0.108: 84 0.108 - 0.143: 16 0.143 - 0.179: 2 Chirality restraints: 1954 Sorted by residual: chirality pdb=" CA GLU E 50 " pdb=" N GLU E 50 " pdb=" C GLU E 50 " pdb=" CB GLU E 50 " both_signs ideal model delta sigma weight residual False 2.51 2.33 0.18 2.00e-01 2.50e+01 8.03e-01 chirality pdb=" CG LEU A 61 " pdb=" CB LEU A 61 " pdb=" CD1 LEU A 61 " pdb=" CD2 LEU A 61 " both_signs ideal model delta sigma weight residual False -2.59 -2.43 -0.16 2.00e-01 2.50e+01 6.48e-01 chirality pdb=" CA ILE G 111 " pdb=" N ILE G 111 " pdb=" C ILE G 111 " pdb=" CB ILE G 111 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.18e-01 ... (remaining 1951 not shown) Planarity restraints: 1289 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' DG I 26 " 0.022 2.00e-02 2.50e+03 9.27e-03 2.58e+00 pdb=" N9 DG I 26 " -0.021 2.00e-02 2.50e+03 pdb=" C8 DG I 26 " -0.004 2.00e-02 2.50e+03 pdb=" N7 DG I 26 " -0.002 2.00e-02 2.50e+03 pdb=" C5 DG I 26 " 0.001 2.00e-02 2.50e+03 pdb=" C6 DG I 26 " 0.004 2.00e-02 2.50e+03 pdb=" O6 DG I 26 " 0.006 2.00e-02 2.50e+03 pdb=" N1 DG I 26 " 0.002 2.00e-02 2.50e+03 pdb=" C2 DG I 26 " -0.000 2.00e-02 2.50e+03 pdb=" N2 DG I 26 " -0.005 2.00e-02 2.50e+03 pdb=" N3 DG I 26 " -0.001 2.00e-02 2.50e+03 pdb=" C4 DG I 26 " -0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' DA I -35 " 0.022 2.00e-02 2.50e+03 9.40e-03 2.43e+00 pdb=" N9 DA I -35 " -0.020 2.00e-02 2.50e+03 pdb=" C8 DA I -35 " -0.003 2.00e-02 2.50e+03 pdb=" N7 DA I -35 " -0.003 2.00e-02 2.50e+03 pdb=" C5 DA I -35 " 0.001 2.00e-02 2.50e+03 pdb=" C6 DA I -35 " 0.003 2.00e-02 2.50e+03 pdb=" N6 DA I -35 " 0.008 2.00e-02 2.50e+03 pdb=" N1 DA I -35 " 0.000 2.00e-02 2.50e+03 pdb=" C2 DA I -35 " -0.003 2.00e-02 2.50e+03 pdb=" N3 DA I -35 " -0.004 2.00e-02 2.50e+03 pdb=" C4 DA I -35 " -0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ILE C 79 " -0.026 5.00e-02 4.00e+02 3.88e-02 2.41e+00 pdb=" N PRO C 80 " 0.067 5.00e-02 4.00e+02 pdb=" CA PRO C 80 " -0.020 5.00e-02 4.00e+02 pdb=" CD PRO C 80 " -0.022 5.00e-02 4.00e+02 ... (remaining 1286 not shown) Histogram of nonbonded interaction distances: 2.29 - 2.81: 2266 2.81 - 3.33: 9267 3.33 - 3.85: 20158 3.85 - 4.38: 24761 4.38 - 4.90: 35512 Nonbonded interactions: 91964 Sorted by model distance: nonbonded pdb=" OG1 THR D 87 " pdb=" OE1 GLU D 90 " model vdw 2.285 3.040 nonbonded pdb=" OG1 THR F 73 " pdb=" OD2 ASP F 85 " model vdw 2.299 3.040 nonbonded pdb=" OH TYR D 39 " pdb=" OP2 DG I -52 " model vdw 2.326 3.040 nonbonded pdb=" OG1 THR D 29 " pdb=" OP1 DT I 30 " model vdw 2.326 3.040 nonbonded pdb=" O VAL E 46 " pdb=" OE1 GLU E 50 " model vdw 2.356 3.040 ... (remaining 91959 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' and resid 39 through 134) selection = (chain 'E' and resid 39 through 134) } ncs_group { reference = (chain 'B' and resid 25 through 102) selection = chain 'F' } ncs_group { reference = chain 'C' selection = (chain 'G' and resid 16 through 118) } ncs_group { reference = (chain 'D' and resid 29 through 121) 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 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: 4.320 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: 0.190 Check model and map are aligned: 0.040 Set scattering table: 0.050 Process input model: 12.700 Find NCS groups from input model: 0.130 Set up NCS constraints: 0.020 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:7.330 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 24.790 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7990 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 11875 Z= 0.196 Angle : 0.593 6.325 17126 Z= 0.361 Chirality : 0.036 0.179 1954 Planarity : 0.004 0.039 1289 Dihedral : 26.773 166.321 5103 Min Nonbonded Distance : 2.285 Molprobity Statistics. All-atom Clashscore : 4.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.77 % Favored : 98.23 % Rotamer: Outliers : 0.16 % Allowed : 0.00 % Favored : 99.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 2.08 (0.30), residues: 735 helix: 2.32 (0.22), residues: 529 sheet: None (None), residues: 0 loop : -1.21 (0.36), residues: 206 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG F 45 TYR 0.016 0.002 TYR C 50 PHE 0.015 0.002 PHE A 78 HIS 0.005 0.001 HIS G 31 Details of bonding type rmsd covalent geometry : bond 0.00430 (11875) covalent geometry : angle 0.59310 (17126) hydrogen bonds : bond 0.12698 ( 709) hydrogen bonds : angle 4.24327 ( 1795) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1470 Ramachandran restraints generated. 735 Oldfield, 0 Emsley, 735 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1470 Ramachandran restraints generated. 735 Oldfield, 0 Emsley, 735 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 118 residues out of total 625 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 117 time to evaluate : 0.317 Fit side-chains REVERT: D 43 LYS cc_start: 0.8299 (mmtt) cc_final: 0.8099 (mmtp) REVERT: D 116 THR cc_start: 0.8460 (t) cc_final: 0.8236 (m) REVERT: F 44 LYS cc_start: 0.8298 (tttm) cc_final: 0.8096 (mtpp) REVERT: G 110 ASN cc_start: 0.8429 (p0) cc_final: 0.8106 (p0) outliers start: 1 outliers final: 0 residues processed: 118 average time/residue: 0.9554 time to fit residues: 118.5336 Evaluate side-chains 103 residues out of total 625 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 103 time to evaluate : 0.337 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 95 random chunks: chunk 49 optimal weight: 0.8980 chunk 53 optimal weight: 1.9990 chunk 5 optimal weight: 0.7980 chunk 33 optimal weight: 1.9990 chunk 65 optimal weight: 0.9990 chunk 62 optimal weight: 0.8980 chunk 51 optimal weight: 1.9990 chunk 38 optimal weight: 1.9990 chunk 61 optimal weight: 0.9980 chunk 45 optimal weight: 0.4980 chunk 74 optimal weight: 4.9990 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 38 ASN G 94 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4007 r_free = 0.4007 target = 0.182935 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3644 r_free = 0.3644 target = 0.147697 restraints weight = 11211.485| |-----------------------------------------------------------------------------| r_work (start): 0.3620 rms_B_bonded: 0.74 r_work: 0.3352 rms_B_bonded: 2.40 restraints_weight: 0.5000 r_work: 0.3215 rms_B_bonded: 3.79 restraints_weight: 0.2500 r_work (final): 0.3215 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8355 moved from start: 0.0978 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 11875 Z= 0.161 Angle : 0.543 7.127 17126 Z= 0.329 Chirality : 0.034 0.125 1954 Planarity : 0.004 0.034 1289 Dihedral : 29.547 166.044 3623 Min Nonbonded Distance : 2.505 Molprobity Statistics. All-atom Clashscore : 4.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.50 % Favored : 98.50 % Rotamer: Outliers : 1.60 % Allowed : 7.68 % Favored : 90.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 2.64 (0.31), residues: 735 helix: 2.72 (0.22), residues: 533 sheet: None (None), residues: 0 loop : -1.03 (0.37), residues: 202 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG H 96 TYR 0.010 0.001 TYR G 50 PHE 0.011 0.001 PHE A 78 HIS 0.002 0.001 HIS G 31 Details of bonding type rmsd covalent geometry : bond 0.00343 (11875) covalent geometry : angle 0.54261 (17126) hydrogen bonds : bond 0.05356 ( 709) hydrogen bonds : angle 2.73709 ( 1795) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1470 Ramachandran restraints generated. 735 Oldfield, 0 Emsley, 735 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1470 Ramachandran restraints generated. 735 Oldfield, 0 Emsley, 735 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 121 residues out of total 625 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 111 time to evaluate : 0.325 Fit side-chains REVERT: A 105 GLU cc_start: 0.7843 (mt-10) cc_final: 0.7632 (mt-10) REVERT: D 43 LYS cc_start: 0.8053 (mmtt) cc_final: 0.7811 (mmtt) REVERT: D 116 THR cc_start: 0.8212 (t) cc_final: 0.7985 (m) REVERT: F 44 LYS cc_start: 0.8769 (tttm) cc_final: 0.8556 (mtpp) REVERT: G 110 ASN cc_start: 0.8724 (p0) cc_final: 0.8414 (p0) REVERT: H 32 GLU cc_start: 0.8208 (OUTLIER) cc_final: 0.7957 (mt-10) outliers start: 10 outliers final: 5 residues processed: 111 average time/residue: 0.9280 time to fit residues: 108.3114 Evaluate side-chains 114 residues out of total 625 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 108 time to evaluate : 0.278 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain C residue 101 THR Chi-restraints excluded: chain D residue 87 THR Chi-restraints excluded: chain G residue 90 ASP Chi-restraints excluded: chain H residue 32 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 95 random chunks: chunk 28 optimal weight: 1.9990 chunk 37 optimal weight: 0.9990 chunk 91 optimal weight: 3.9990 chunk 55 optimal weight: 0.4980 chunk 36 optimal weight: 1.9990 chunk 52 optimal weight: 0.9990 chunk 6 optimal weight: 0.8980 chunk 80 optimal weight: 4.9990 chunk 7 optimal weight: 1.9990 chunk 50 optimal weight: 0.9980 chunk 35 optimal weight: 4.9990 overall best weight: 0.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 55 GLN E 68 GLN G 38 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4017 r_free = 0.4017 target = 0.180765 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3594 r_free = 0.3594 target = 0.140850 restraints weight = 11387.814| |-----------------------------------------------------------------------------| r_work (start): 0.3585 rms_B_bonded: 0.82 r_work: 0.3364 rms_B_bonded: 2.21 restraints_weight: 0.5000 r_work: 0.3224 rms_B_bonded: 3.48 restraints_weight: 0.2500 r_work (final): 0.3224 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8301 moved from start: 0.1261 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 11875 Z= 0.160 Angle : 0.526 7.319 17126 Z= 0.320 Chirality : 0.033 0.123 1954 Planarity : 0.004 0.033 1289 Dihedral : 29.482 167.052 3623 Min Nonbonded Distance : 2.485 Molprobity Statistics. All-atom Clashscore : 4.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.50 % Favored : 98.50 % Rotamer: Outliers : 1.28 % Allowed : 11.04 % Favored : 87.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 2.84 (0.31), residues: 735 helix: 2.87 (0.22), residues: 533 sheet: None (None), residues: 0 loop : -0.98 (0.37), residues: 202 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG H 96 TYR 0.009 0.001 TYR F 51 PHE 0.010 0.001 PHE A 78 HIS 0.002 0.001 HIS G 31 Details of bonding type rmsd covalent geometry : bond 0.00343 (11875) covalent geometry : angle 0.52608 (17126) hydrogen bonds : bond 0.05261 ( 709) hydrogen bonds : angle 2.62394 ( 1795) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1470 Ramachandran restraints generated. 735 Oldfield, 0 Emsley, 735 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1470 Ramachandran restraints generated. 735 Oldfield, 0 Emsley, 735 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 126 residues out of total 625 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 118 time to evaluate : 0.330 Fit side-chains REVERT: D 116 THR cc_start: 0.8091 (t) cc_final: 0.7874 (m) REVERT: F 44 LYS cc_start: 0.8843 (tttm) cc_final: 0.8605 (mtpp) REVERT: H 32 GLU cc_start: 0.8120 (mm-30) cc_final: 0.7533 (mt-10) outliers start: 8 outliers final: 6 residues processed: 119 average time/residue: 1.0079 time to fit residues: 125.5905 Evaluate side-chains 117 residues out of total 625 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 111 time to evaluate : 0.236 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain C residue 101 THR Chi-restraints excluded: chain D residue 87 THR Chi-restraints excluded: chain G residue 90 ASP Chi-restraints excluded: chain H residue 120 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 95 random chunks: chunk 69 optimal weight: 0.7980 chunk 25 optimal weight: 5.9990 chunk 65 optimal weight: 1.9990 chunk 64 optimal weight: 0.9990 chunk 23 optimal weight: 0.5980 chunk 27 optimal weight: 8.9990 chunk 42 optimal weight: 0.6980 chunk 7 optimal weight: 2.9990 chunk 80 optimal weight: 4.9990 chunk 12 optimal weight: 2.9990 chunk 70 optimal weight: 0.9990 overall best weight: 0.8184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 38 ASN G 94 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4020 r_free = 0.4020 target = 0.180957 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3601 r_free = 0.3601 target = 0.141339 restraints weight = 11326.063| |-----------------------------------------------------------------------------| r_work (start): 0.3592 rms_B_bonded: 0.81 r_work: 0.3372 rms_B_bonded: 2.19 restraints_weight: 0.5000 r_work: 0.3232 rms_B_bonded: 3.45 restraints_weight: 0.2500 r_work (final): 0.3232 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8291 moved from start: 0.1393 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 11875 Z= 0.156 Angle : 0.518 7.329 17126 Z= 0.316 Chirality : 0.033 0.123 1954 Planarity : 0.003 0.033 1289 Dihedral : 29.420 167.858 3623 Min Nonbonded Distance : 2.532 Molprobity Statistics. All-atom Clashscore : 3.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.50 % Favored : 98.50 % Rotamer: Outliers : 1.76 % Allowed : 12.16 % Favored : 86.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 2.95 (0.31), residues: 735 helix: 2.95 (0.22), residues: 533 sheet: None (None), residues: 0 loop : -0.93 (0.38), residues: 202 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG H 96 TYR 0.008 0.001 TYR F 51 PHE 0.009 0.001 PHE A 78 HIS 0.002 0.000 HIS G 31 Details of bonding type rmsd covalent geometry : bond 0.00333 (11875) covalent geometry : angle 0.51761 (17126) hydrogen bonds : bond 0.05074 ( 709) hydrogen bonds : angle 2.57551 ( 1795) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1470 Ramachandran restraints generated. 735 Oldfield, 0 Emsley, 735 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1470 Ramachandran restraints generated. 735 Oldfield, 0 Emsley, 735 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 120 residues out of total 625 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 109 time to evaluate : 0.239 Fit side-chains REVERT: D 116 THR cc_start: 0.8084 (t) cc_final: 0.7876 (m) REVERT: F 44 LYS cc_start: 0.8838 (tttm) cc_final: 0.8626 (ttmm) REVERT: G 92 GLU cc_start: 0.8073 (OUTLIER) cc_final: 0.7842 (mt-10) REVERT: H 32 GLU cc_start: 0.8132 (mm-30) cc_final: 0.7517 (mt-10) outliers start: 11 outliers final: 7 residues processed: 111 average time/residue: 0.9489 time to fit residues: 110.5223 Evaluate side-chains 116 residues out of total 625 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 108 time to evaluate : 0.306 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 GLU Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain C residue 101 THR Chi-restraints excluded: chain D residue 87 THR Chi-restraints excluded: chain G residue 90 ASP Chi-restraints excluded: chain G residue 92 GLU Chi-restraints excluded: chain H residue 120 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 95 random chunks: chunk 5 optimal weight: 0.9990 chunk 68 optimal weight: 1.9990 chunk 15 optimal weight: 1.9990 chunk 51 optimal weight: 1.9990 chunk 20 optimal weight: 3.9990 chunk 7 optimal weight: 2.9990 chunk 93 optimal weight: 5.9990 chunk 64 optimal weight: 5.9990 chunk 85 optimal weight: 5.9990 chunk 56 optimal weight: 3.9990 chunk 66 optimal weight: 0.8980 overall best weight: 1.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 38 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3980 r_free = 0.3980 target = 0.177180 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3552 r_free = 0.3552 target = 0.138837 restraints weight = 11212.711| |-----------------------------------------------------------------------------| r_work (start): 0.3540 rms_B_bonded: 0.81 r_work: 0.3319 rms_B_bonded: 2.11 restraints_weight: 0.5000 r_work: 0.3169 rms_B_bonded: 3.43 restraints_weight: 0.2500 r_work (final): 0.3169 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8356 moved from start: 0.1430 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 11875 Z= 0.207 Angle : 0.567 8.265 17126 Z= 0.342 Chirality : 0.036 0.124 1954 Planarity : 0.004 0.034 1289 Dihedral : 29.522 167.743 3623 Min Nonbonded Distance : 2.517 Molprobity Statistics. All-atom Clashscore : 3.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.90 % Favored : 98.10 % Rotamer: Outliers : 1.76 % Allowed : 12.48 % Favored : 85.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 2.60 (0.31), residues: 735 helix: 2.69 (0.22), residues: 533 sheet: None (None), residues: 0 loop : -1.08 (0.37), residues: 202 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG H 96 TYR 0.010 0.001 TYR F 51 PHE 0.014 0.002 PHE A 78 HIS 0.004 0.001 HIS G 31 Details of bonding type rmsd covalent geometry : bond 0.00461 (11875) covalent geometry : angle 0.56702 (17126) hydrogen bonds : bond 0.06585 ( 709) hydrogen bonds : angle 2.76817 ( 1795) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1470 Ramachandran restraints generated. 735 Oldfield, 0 Emsley, 735 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1470 Ramachandran restraints generated. 735 Oldfield, 0 Emsley, 735 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 118 residues out of total 625 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 107 time to evaluate : 0.307 Fit side-chains REVERT: A 105 GLU cc_start: 0.8014 (mt-10) cc_final: 0.7627 (mt-10) REVERT: D 116 THR cc_start: 0.8189 (t) cc_final: 0.7973 (m) REVERT: E 50 GLU cc_start: 0.8053 (mp0) cc_final: 0.7822 (mp0) REVERT: F 44 LYS cc_start: 0.8838 (tttm) cc_final: 0.8596 (mtpp) REVERT: H 32 GLU cc_start: 0.8178 (OUTLIER) cc_final: 0.7573 (mt-10) outliers start: 11 outliers final: 7 residues processed: 108 average time/residue: 0.9600 time to fit residues: 108.8244 Evaluate side-chains 110 residues out of total 625 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 102 time to evaluate : 0.295 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 GLU Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain C residue 101 THR Chi-restraints excluded: chain D residue 87 THR Chi-restraints excluded: chain G residue 90 ASP Chi-restraints excluded: chain H residue 32 GLU Chi-restraints excluded: chain H residue 120 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 95 random chunks: chunk 71 optimal weight: 10.0000 chunk 68 optimal weight: 1.9990 chunk 60 optimal weight: 1.9990 chunk 34 optimal weight: 0.4980 chunk 13 optimal weight: 1.9990 chunk 94 optimal weight: 10.0000 chunk 72 optimal weight: 7.9990 chunk 76 optimal weight: 3.9990 chunk 37 optimal weight: 2.9990 chunk 62 optimal weight: 1.9990 chunk 31 optimal weight: 2.9990 overall best weight: 1.6988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 38 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3976 r_free = 0.3976 target = 0.176779 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3548 r_free = 0.3548 target = 0.137042 restraints weight = 11343.871| |-----------------------------------------------------------------------------| r_work (start): 0.3535 rms_B_bonded: 0.79 r_work: 0.3311 rms_B_bonded: 2.10 restraints_weight: 0.5000 r_work: 0.3169 rms_B_bonded: 3.31 restraints_weight: 0.2500 r_work (final): 0.3169 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8361 moved from start: 0.1603 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 11875 Z= 0.215 Angle : 0.576 8.224 17126 Z= 0.347 Chirality : 0.036 0.127 1954 Planarity : 0.004 0.037 1289 Dihedral : 29.521 166.760 3623 Min Nonbonded Distance : 2.554 Molprobity Statistics. All-atom Clashscore : 3.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.77 % Favored : 98.23 % Rotamer: Outliers : 1.92 % Allowed : 12.80 % Favored : 85.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 2.42 (0.30), residues: 735 helix: 2.57 (0.22), residues: 533 sheet: None (None), residues: 0 loop : -1.18 (0.37), residues: 202 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG H 96 TYR 0.010 0.001 TYR F 51 PHE 0.015 0.002 PHE A 78 HIS 0.004 0.001 HIS G 31 Details of bonding type rmsd covalent geometry : bond 0.00482 (11875) covalent geometry : angle 0.57598 (17126) hydrogen bonds : bond 0.06748 ( 709) hydrogen bonds : angle 2.77516 ( 1795) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1470 Ramachandran restraints generated. 735 Oldfield, 0 Emsley, 735 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1470 Ramachandran restraints generated. 735 Oldfield, 0 Emsley, 735 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 117 residues out of total 625 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 105 time to evaluate : 0.322 Fit side-chains REVERT: C 75 LYS cc_start: 0.8230 (mttt) cc_final: 0.7953 (mttt) REVERT: D 116 THR cc_start: 0.8193 (t) cc_final: 0.7988 (m) REVERT: E 50 GLU cc_start: 0.8075 (mp0) cc_final: 0.7776 (mp0) REVERT: F 44 LYS cc_start: 0.8872 (tttm) cc_final: 0.8636 (ttmm) REVERT: H 32 GLU cc_start: 0.8155 (OUTLIER) cc_final: 0.7529 (mt-10) outliers start: 12 outliers final: 7 residues processed: 107 average time/residue: 0.9143 time to fit residues: 102.7699 Evaluate side-chains 107 residues out of total 625 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 99 time to evaluate : 0.210 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 GLU Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain C residue 101 THR Chi-restraints excluded: chain D residue 87 THR Chi-restraints excluded: chain G residue 90 ASP Chi-restraints excluded: chain H residue 32 GLU Chi-restraints excluded: chain H residue 120 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 95 random chunks: chunk 3 optimal weight: 1.9990 chunk 71 optimal weight: 10.0000 chunk 8 optimal weight: 0.8980 chunk 26 optimal weight: 9.9990 chunk 21 optimal weight: 0.0870 chunk 6 optimal weight: 0.9980 chunk 78 optimal weight: 3.9990 chunk 94 optimal weight: 10.0000 chunk 30 optimal weight: 4.9990 chunk 42 optimal weight: 1.9990 chunk 82 optimal weight: 10.0000 overall best weight: 1.1962 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 27 GLN G 38 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3982 r_free = 0.3982 target = 0.177377 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3561 r_free = 0.3561 target = 0.138979 restraints weight = 11263.996| |-----------------------------------------------------------------------------| r_work (start): 0.3547 rms_B_bonded: 0.74 r_work: 0.3332 rms_B_bonded: 2.02 restraints_weight: 0.5000 r_work: 0.3187 rms_B_bonded: 3.24 restraints_weight: 0.2500 r_work (final): 0.3187 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8349 moved from start: 0.1613 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 11875 Z= 0.184 Angle : 0.558 8.057 17126 Z= 0.339 Chirality : 0.035 0.124 1954 Planarity : 0.004 0.032 1289 Dihedral : 29.515 166.957 3623 Min Nonbonded Distance : 2.513 Molprobity Statistics. All-atom Clashscore : 3.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.90 % Favored : 98.10 % Rotamer: Outliers : 1.92 % Allowed : 13.28 % Favored : 84.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 2.49 (0.31), residues: 735 helix: 2.63 (0.22), residues: 533 sheet: None (None), residues: 0 loop : -1.16 (0.37), residues: 202 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG H 96 TYR 0.010 0.001 TYR F 51 PHE 0.011 0.002 PHE A 78 HIS 0.003 0.001 HIS G 31 Details of bonding type rmsd covalent geometry : bond 0.00400 (11875) covalent geometry : angle 0.55846 (17126) hydrogen bonds : bond 0.06377 ( 709) hydrogen bonds : angle 2.78926 ( 1795) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1470 Ramachandran restraints generated. 735 Oldfield, 0 Emsley, 735 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1470 Ramachandran restraints generated. 735 Oldfield, 0 Emsley, 735 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 112 residues out of total 625 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 100 time to evaluate : 0.329 Fit side-chains REVERT: C 75 LYS cc_start: 0.8223 (mttt) cc_final: 0.7941 (mttt) REVERT: D 116 THR cc_start: 0.8170 (t) cc_final: 0.7967 (m) REVERT: E 50 GLU cc_start: 0.8054 (mp0) cc_final: 0.7793 (mp0) REVERT: F 44 LYS cc_start: 0.8854 (tttm) cc_final: 0.8625 (ttmm) REVERT: G 92 GLU cc_start: 0.8127 (OUTLIER) cc_final: 0.7855 (mt-10) REVERT: G 110 ASN cc_start: 0.8526 (p0) cc_final: 0.8196 (p0) REVERT: H 32 GLU cc_start: 0.8134 (OUTLIER) cc_final: 0.7510 (mt-10) outliers start: 12 outliers final: 9 residues processed: 104 average time/residue: 0.9230 time to fit residues: 101.0496 Evaluate side-chains 111 residues out of total 625 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 100 time to evaluate : 0.305 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 GLU Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain C residue 101 THR Chi-restraints excluded: chain D residue 87 THR Chi-restraints excluded: chain G residue 90 ASP Chi-restraints excluded: chain G residue 92 GLU Chi-restraints excluded: chain H residue 32 GLU Chi-restraints excluded: chain H residue 36 ILE Chi-restraints excluded: chain H residue 43 LYS Chi-restraints excluded: chain H residue 120 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 95 random chunks: chunk 3 optimal weight: 1.9990 chunk 25 optimal weight: 2.9990 chunk 16 optimal weight: 1.9990 chunk 52 optimal weight: 1.9990 chunk 18 optimal weight: 0.5980 chunk 44 optimal weight: 1.9990 chunk 86 optimal weight: 4.9990 chunk 65 optimal weight: 0.9990 chunk 30 optimal weight: 0.5980 chunk 76 optimal weight: 3.9990 chunk 0 optimal weight: 10.0000 overall best weight: 1.2386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 27 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3982 r_free = 0.3982 target = 0.177405 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3556 r_free = 0.3556 target = 0.137688 restraints weight = 11277.959| |-----------------------------------------------------------------------------| r_work (start): 0.3545 rms_B_bonded: 0.79 r_work: 0.3320 rms_B_bonded: 2.14 restraints_weight: 0.5000 r_work: 0.3176 rms_B_bonded: 3.40 restraints_weight: 0.2500 r_work (final): 0.3176 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8364 moved from start: 0.1627 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 11875 Z= 0.187 Angle : 0.557 7.967 17126 Z= 0.338 Chirality : 0.035 0.126 1954 Planarity : 0.004 0.032 1289 Dihedral : 29.501 167.344 3623 Min Nonbonded Distance : 2.490 Molprobity Statistics. All-atom Clashscore : 3.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.90 % Favored : 98.10 % Rotamer: Outliers : 1.76 % Allowed : 13.92 % Favored : 84.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 2.53 (0.31), residues: 735 helix: 2.65 (0.22), residues: 533 sheet: None (None), residues: 0 loop : -1.15 (0.37), residues: 202 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG H 96 TYR 0.010 0.001 TYR F 51 PHE 0.012 0.002 PHE A 78 HIS 0.005 0.001 HIS D 79 Details of bonding type rmsd covalent geometry : bond 0.00409 (11875) covalent geometry : angle 0.55710 (17126) hydrogen bonds : bond 0.06301 ( 709) hydrogen bonds : angle 2.72451 ( 1795) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1470 Ramachandran restraints generated. 735 Oldfield, 0 Emsley, 735 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1470 Ramachandran restraints generated. 735 Oldfield, 0 Emsley, 735 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 112 residues out of total 625 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 101 time to evaluate : 0.281 Fit side-chains REVERT: C 75 LYS cc_start: 0.8259 (mttt) cc_final: 0.7972 (mttt) REVERT: D 116 THR cc_start: 0.8199 (t) cc_final: 0.7992 (m) REVERT: E 50 GLU cc_start: 0.8099 (mp0) cc_final: 0.7794 (mp0) REVERT: F 44 LYS cc_start: 0.8869 (tttm) cc_final: 0.8641 (ttmm) REVERT: G 92 GLU cc_start: 0.8145 (OUTLIER) cc_final: 0.7896 (mt-10) REVERT: G 110 ASN cc_start: 0.8529 (p0) cc_final: 0.8183 (p0) REVERT: H 32 GLU cc_start: 0.8156 (OUTLIER) cc_final: 0.7532 (mt-10) outliers start: 11 outliers final: 9 residues processed: 104 average time/residue: 0.9200 time to fit residues: 100.3951 Evaluate side-chains 112 residues out of total 625 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 101 time to evaluate : 0.310 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 GLU Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain C residue 101 THR Chi-restraints excluded: chain D residue 87 THR Chi-restraints excluded: chain G residue 90 ASP Chi-restraints excluded: chain G residue 92 GLU Chi-restraints excluded: chain H residue 32 GLU Chi-restraints excluded: chain H residue 36 ILE Chi-restraints excluded: chain H residue 43 LYS Chi-restraints excluded: chain H residue 120 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 95 random chunks: chunk 34 optimal weight: 0.6980 chunk 32 optimal weight: 1.9990 chunk 79 optimal weight: 3.9990 chunk 24 optimal weight: 3.9990 chunk 77 optimal weight: 3.9990 chunk 14 optimal weight: 0.9990 chunk 48 optimal weight: 1.9990 chunk 51 optimal weight: 0.8980 chunk 27 optimal weight: 1.9990 chunk 53 optimal weight: 0.5980 chunk 44 optimal weight: 0.8980 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 27 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3987 r_free = 0.3987 target = 0.177934 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3566 r_free = 0.3566 target = 0.139449 restraints weight = 11188.703| |-----------------------------------------------------------------------------| r_work (start): 0.3555 rms_B_bonded: 0.75 r_work: 0.3340 rms_B_bonded: 2.05 restraints_weight: 0.5000 r_work: 0.3200 rms_B_bonded: 3.24 restraints_weight: 0.2500 r_work (final): 0.3200 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8333 moved from start: 0.1628 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 11875 Z= 0.165 Angle : 0.544 7.935 17126 Z= 0.332 Chirality : 0.034 0.123 1954 Planarity : 0.004 0.031 1289 Dihedral : 29.493 167.433 3623 Min Nonbonded Distance : 2.454 Molprobity Statistics. All-atom Clashscore : 3.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.90 % Favored : 98.10 % Rotamer: Outliers : 1.92 % Allowed : 13.44 % Favored : 84.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 2.58 (0.31), residues: 735 helix: 2.69 (0.22), residues: 533 sheet: None (None), residues: 0 loop : -1.11 (0.37), residues: 202 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG H 96 TYR 0.010 0.001 TYR F 51 PHE 0.010 0.002 PHE A 78 HIS 0.002 0.001 HIS G 31 Details of bonding type rmsd covalent geometry : bond 0.00345 (11875) covalent geometry : angle 0.54414 (17126) hydrogen bonds : bond 0.05996 ( 709) hydrogen bonds : angle 2.76085 ( 1795) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1470 Ramachandran restraints generated. 735 Oldfield, 0 Emsley, 735 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1470 Ramachandran restraints generated. 735 Oldfield, 0 Emsley, 735 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 114 residues out of total 625 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 102 time to evaluate : 0.307 Fit side-chains REVERT: E 50 GLU cc_start: 0.8078 (mp0) cc_final: 0.7749 (mp0) REVERT: F 44 LYS cc_start: 0.8854 (tttm) cc_final: 0.8622 (ttmm) REVERT: G 92 GLU cc_start: 0.8118 (OUTLIER) cc_final: 0.7830 (mt-10) REVERT: G 110 ASN cc_start: 0.8506 (p0) cc_final: 0.8172 (p0) REVERT: H 32 GLU cc_start: 0.8127 (OUTLIER) cc_final: 0.7501 (mt-10) outliers start: 12 outliers final: 8 residues processed: 106 average time/residue: 0.8195 time to fit residues: 91.2783 Evaluate side-chains 111 residues out of total 625 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 101 time to evaluate : 0.320 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 GLU Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain C residue 101 THR Chi-restraints excluded: chain D residue 87 THR Chi-restraints excluded: chain G residue 90 ASP Chi-restraints excluded: chain G residue 92 GLU Chi-restraints excluded: chain H residue 32 GLU Chi-restraints excluded: chain H residue 36 ILE Chi-restraints excluded: chain H residue 43 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 95 random chunks: chunk 39 optimal weight: 0.6980 chunk 37 optimal weight: 0.9990 chunk 55 optimal weight: 0.7980 chunk 74 optimal weight: 4.9990 chunk 11 optimal weight: 2.9990 chunk 25 optimal weight: 0.4980 chunk 46 optimal weight: 0.9980 chunk 89 optimal weight: 3.9990 chunk 94 optimal weight: 10.0000 chunk 42 optimal weight: 0.7980 chunk 32 optimal weight: 0.6980 overall best weight: 0.6980 ------------------------------------------------------------------------------- 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 = 0.3991 r_free = 0.3991 target = 0.178272 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3567 r_free = 0.3567 target = 0.138717 restraints weight = 11243.244| |-----------------------------------------------------------------------------| r_work (start): 0.3556 rms_B_bonded: 0.79 r_work: 0.3336 rms_B_bonded: 2.11 restraints_weight: 0.5000 r_work: 0.3194 rms_B_bonded: 3.33 restraints_weight: 0.2500 r_work (final): 0.3194 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8330 moved from start: 0.1636 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 11875 Z= 0.160 Angle : 0.541 7.917 17126 Z= 0.331 Chirality : 0.034 0.122 1954 Planarity : 0.004 0.032 1289 Dihedral : 29.482 167.567 3623 Min Nonbonded Distance : 2.386 Molprobity Statistics. All-atom Clashscore : 4.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.90 % Favored : 98.10 % Rotamer: Outliers : 1.60 % Allowed : 13.92 % Favored : 84.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 2.64 (0.31), residues: 735 helix: 2.73 (0.22), residues: 533 sheet: None (None), residues: 0 loop : -1.09 (0.37), residues: 202 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG H 96 TYR 0.010 0.001 TYR F 51 PHE 0.009 0.001 PHE A 78 HIS 0.002 0.001 HIS D 79 Details of bonding type rmsd covalent geometry : bond 0.00332 (11875) covalent geometry : angle 0.54123 (17126) hydrogen bonds : bond 0.05914 ( 709) hydrogen bonds : angle 2.73000 ( 1795) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1470 Ramachandran restraints generated. 735 Oldfield, 0 Emsley, 735 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1470 Ramachandran restraints generated. 735 Oldfield, 0 Emsley, 735 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 112 residues out of total 625 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 102 time to evaluate : 0.198 Fit side-chains REVERT: E 50 GLU cc_start: 0.8093 (mp0) cc_final: 0.7751 (mp0) REVERT: F 44 LYS cc_start: 0.8868 (tttm) cc_final: 0.8634 (ttmm) REVERT: G 92 GLU cc_start: 0.8121 (OUTLIER) cc_final: 0.7894 (mt-10) REVERT: G 110 ASN cc_start: 0.8499 (p0) cc_final: 0.8166 (p0) REVERT: H 32 GLU cc_start: 0.8153 (OUTLIER) cc_final: 0.7521 (mt-10) outliers start: 10 outliers final: 8 residues processed: 105 average time/residue: 0.9204 time to fit residues: 101.5271 Evaluate side-chains 111 residues out of total 625 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 101 time to evaluate : 0.301 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 73 GLU Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain B residue 73 THR Chi-restraints excluded: chain C residue 101 THR Chi-restraints excluded: chain D residue 87 THR Chi-restraints excluded: chain G residue 90 ASP Chi-restraints excluded: chain G residue 92 GLU Chi-restraints excluded: chain H residue 32 GLU Chi-restraints excluded: chain H residue 36 ILE Chi-restraints excluded: chain H residue 43 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 95 random chunks: chunk 91 optimal weight: 3.9990 chunk 58 optimal weight: 0.6980 chunk 44 optimal weight: 0.9980 chunk 94 optimal weight: 10.0000 chunk 77 optimal weight: 3.9990 chunk 46 optimal weight: 2.9990 chunk 51 optimal weight: 2.9990 chunk 65 optimal weight: 0.6980 chunk 19 optimal weight: 0.9990 chunk 5 optimal weight: 0.8980 chunk 75 optimal weight: 2.9990 overall best weight: 0.8582 ------------------------------------------------------------------------------- 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 = 0.3993 r_free = 0.3993 target = 0.178432 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3569 r_free = 0.3569 target = 0.138912 restraints weight = 11341.371| |-----------------------------------------------------------------------------| r_work (start): 0.3559 rms_B_bonded: 0.79 r_work: 0.3338 rms_B_bonded: 2.11 restraints_weight: 0.5000 r_work: 0.3195 rms_B_bonded: 3.36 restraints_weight: 0.2500 r_work (final): 0.3195 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8329 moved from start: 0.1653 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 11875 Z= 0.167 Angle : 0.540 7.881 17126 Z= 0.330 Chirality : 0.034 0.123 1954 Planarity : 0.004 0.032 1289 Dihedral : 29.467 167.824 3623 Min Nonbonded Distance : 2.540 Molprobity Statistics. All-atom Clashscore : 4.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.90 % Favored : 98.10 % Rotamer: Outliers : 1.60 % Allowed : 13.92 % Favored : 84.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 2.66 (0.31), residues: 735 helix: 2.74 (0.22), residues: 533 sheet: None (None), residues: 0 loop : -1.06 (0.37), residues: 202 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG H 96 TYR 0.010 0.001 TYR F 51 PHE 0.010 0.001 PHE A 78 HIS 0.003 0.001 HIS G 31 Details of bonding type rmsd covalent geometry : bond 0.00358 (11875) covalent geometry : angle 0.53981 (17126) hydrogen bonds : bond 0.05829 ( 709) hydrogen bonds : angle 2.70491 ( 1795) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3672.04 seconds wall clock time: 63 minutes 5.63 seconds (3785.63 seconds total)