Starting phenix.real_space_refine on Thu Aug 6 20:59:53 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9cz0_46055/08_2026/9cz0_46055.cif Found real_map, /net/cci-nas-00/data/ceres_data/9cz0_46055/08_2026/9cz0_46055.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=1.86 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/9cz0_46055/08_2026/9cz0_46055.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9cz0_46055/08_2026/9cz0_46055.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/9cz0_46055/08_2026/9cz0_46055.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9cz0_46055/08_2026/9cz0_46055.map" } resolution = 1.86 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= 1.000 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 Fe 24 7.16 5 S 36 5.16 5 C 10752 2.51 5 N 2736 2.21 5 O 3492 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.2rc3-6140/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 17040 Number of models: 1 Model: "" Number of chains: 14 Chain: "A" Number of atoms: 1390 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 170, 1379 Classifications: {'peptide': 170} Link IDs: {'PTRANS': 8, 'TRANS': 161} Conformer: "B" Number of residues, atoms: 170, 1376 Classifications: {'peptide': 170} Link IDs: {'PTRANS': 8, 'TRANS': 161} Unresolved chain link angles: 2 Unresolved chain link dihedrals: 4 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 bond proxies already assigned to first conformer: 1392 Chain: "A" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' FE': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 28 Classifications: {'water': 28} Link IDs: {None: 27} Chain: "B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 28 Classifications: {'water': 28} Link IDs: {None: 27} Chain: "C" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 28 Classifications: {'water': 28} Link IDs: {None: 27} Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 28 Classifications: {'water': 28} Link IDs: {None: 27} Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 28 Classifications: {'water': 28} Link IDs: {None: 27} Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 28 Classifications: {'water': 28} Link IDs: {None: 27} Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 28 Classifications: {'water': 28} Link IDs: {None: 27} Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 28 Classifications: {'water': 28} Link IDs: {None: 27} Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 28 Classifications: {'water': 28} Link IDs: {None: 27} Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 28 Classifications: {'water': 28} Link IDs: {None: 27} Chain: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 28 Classifications: {'water': 28} Link IDs: {None: 27} Chain: "L" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 28, 28 Classifications: {'water': 28} Link IDs: {None: 27} Restraints were copied for chains: B, C, D, E, F, G, H, I, J, K, L Residues with excluded nonbonded symmetry interactions: 204 residue: pdb="FE FE A 201 " occ=0.50 residue: pdb="FE FE A 202 " occ=0.50 residue: pdb="FE FE B 201 " occ=0.50 residue: pdb="FE FE B 202 " occ=0.50 residue: pdb="FE FE C 201 " occ=0.50 residue: pdb="FE FE C 202 " occ=0.50 residue: pdb="FE FE D 201 " occ=0.50 residue: pdb="FE FE D 202 " occ=0.50 residue: pdb="FE FE E 201 " occ=0.50 residue: pdb="FE FE E 202 " occ=0.50 residue: pdb="FE FE F 201 " occ=0.50 residue: pdb="FE FE F 202 " occ=0.50 ... (remaining 192 not shown) Time building chain proxies: 1.98, per 1000 atoms: 0.12 Number of scatterers: 17040 At special positions: 0 Unit cell: (105.57, 109.02, 101.43, 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) Fe 24 26.01 S 36 16.00 O 3492 8.00 N 2736 7.00 C 10752 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: 1.08 Conformation dependent library (CDL) restraints added in 1.2 seconds 4056 Ramachandran restraints generated. 2028 Oldfield, 0 Emsley, 2028 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3864 Finding SS restraints... Secondary structure from input PDB file: 72 helices and 0 sheets defined 77.1% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.34 Creating SS restraints... Processing helix chain 'A' and resid 15 through 43 removed outlier: 3.647A pdb=" N THR A 38 " --> pdb=" O TYR A 34 " (cutoff:3.500A) Processing helix chain 'A' and resid 45 through 77 removed outlier: 3.891A pdb=" N ALA A 51 " --> pdb=" O LEU A 47 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ILE A 52 " --> pdb=" O GLU A 48 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N GLU A 54 " --> pdb=" O GLU A 50 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N ILE A 55 " --> pdb=" O ALA A 51 " (cutoff:3.500A) Proline residue: A 72 - end of helix Processing helix chain 'A' and resid 84 through 91 Processing helix chain 'A' and resid 104 through 131 Processing helix chain 'A' and resid 134 through 161 removed outlier: 3.563A pdb=" N GLU A 147 " --> pdb=" O ALA A 143 " (cutoff:3.500A) Processing helix chain 'A' and resid 178 through 182 Processing helix chain 'B' and resid 15 through 43 removed outlier: 3.647A pdb=" N THR B 38 " --> pdb=" O TYR B 34 " (cutoff:3.500A) Processing helix chain 'B' and resid 45 through 77 removed outlier: 3.892A pdb=" N ALA B 51 " --> pdb=" O LEU B 47 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ILE B 52 " --> pdb=" O GLU B 48 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N GLU B 54 " --> pdb=" O GLU B 50 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N ILE B 55 " --> pdb=" O ALA B 51 " (cutoff:3.500A) Proline residue: B 72 - end of helix Processing helix chain 'B' and resid 84 through 91 Processing helix chain 'B' and resid 104 through 131 Processing helix chain 'B' and resid 134 through 161 removed outlier: 3.563A pdb=" N GLU B 147 " --> pdb=" O ALA B 143 " (cutoff:3.500A) Processing helix chain 'B' and resid 178 through 182 Processing helix chain 'C' and resid 15 through 43 removed outlier: 3.647A pdb=" N THR C 38 " --> pdb=" O TYR C 34 " (cutoff:3.500A) Processing helix chain 'C' and resid 45 through 77 removed outlier: 3.891A pdb=" N ALA C 51 " --> pdb=" O LEU C 47 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ILE C 52 " --> pdb=" O GLU C 48 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N GLU C 54 " --> pdb=" O GLU C 50 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N ILE C 55 " --> pdb=" O ALA C 51 " (cutoff:3.500A) Proline residue: C 72 - end of helix Processing helix chain 'C' and resid 84 through 91 Processing helix chain 'C' and resid 104 through 131 Processing helix chain 'C' and resid 134 through 161 removed outlier: 3.563A pdb=" N GLU C 147 " --> pdb=" O ALA C 143 " (cutoff:3.500A) Processing helix chain 'C' and resid 178 through 182 Processing helix chain 'D' and resid 15 through 43 removed outlier: 3.647A pdb=" N THR D 38 " --> pdb=" O TYR D 34 " (cutoff:3.500A) Processing helix chain 'D' and resid 45 through 77 removed outlier: 3.891A pdb=" N ALA D 51 " --> pdb=" O LEU D 47 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ILE D 52 " --> pdb=" O GLU D 48 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N GLU D 54 " --> pdb=" O GLU D 50 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N ILE D 55 " --> pdb=" O ALA D 51 " (cutoff:3.500A) Proline residue: D 72 - end of helix Processing helix chain 'D' and resid 84 through 91 Processing helix chain 'D' and resid 104 through 131 Processing helix chain 'D' and resid 134 through 161 removed outlier: 3.563A pdb=" N GLU D 147 " --> pdb=" O ALA D 143 " (cutoff:3.500A) Processing helix chain 'D' and resid 178 through 182 Processing helix chain 'E' and resid 15 through 43 removed outlier: 3.646A pdb=" N THR E 38 " --> pdb=" O TYR E 34 " (cutoff:3.500A) Processing helix chain 'E' and resid 45 through 77 removed outlier: 3.891A pdb=" N ALA E 51 " --> pdb=" O LEU E 47 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ILE E 52 " --> pdb=" O GLU E 48 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N GLU E 54 " --> pdb=" O GLU E 50 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N ILE E 55 " --> pdb=" O ALA E 51 " (cutoff:3.500A) Proline residue: E 72 - end of helix Processing helix chain 'E' and resid 84 through 91 Processing helix chain 'E' and resid 104 through 131 Processing helix chain 'E' and resid 134 through 161 removed outlier: 3.564A pdb=" N GLU E 147 " --> pdb=" O ALA E 143 " (cutoff:3.500A) Processing helix chain 'E' and resid 178 through 182 Processing helix chain 'F' and resid 15 through 43 removed outlier: 3.646A pdb=" N THR F 38 " --> pdb=" O TYR F 34 " (cutoff:3.500A) Processing helix chain 'F' and resid 45 through 77 removed outlier: 3.891A pdb=" N ALA F 51 " --> pdb=" O LEU F 47 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ILE F 52 " --> pdb=" O GLU F 48 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N GLU F 54 " --> pdb=" O GLU F 50 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N ILE F 55 " --> pdb=" O ALA F 51 " (cutoff:3.500A) Proline residue: F 72 - end of helix Processing helix chain 'F' and resid 84 through 91 Processing helix chain 'F' and resid 104 through 131 Processing helix chain 'F' and resid 134 through 161 removed outlier: 3.562A pdb=" N GLU F 147 " --> pdb=" O ALA F 143 " (cutoff:3.500A) Processing helix chain 'F' and resid 178 through 182 Processing helix chain 'G' and resid 15 through 43 removed outlier: 3.647A pdb=" N THR G 38 " --> pdb=" O TYR G 34 " (cutoff:3.500A) Processing helix chain 'G' and resid 45 through 77 removed outlier: 3.891A pdb=" N ALA G 51 " --> pdb=" O LEU G 47 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ILE G 52 " --> pdb=" O GLU G 48 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N GLU G 54 " --> pdb=" O GLU G 50 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N ILE G 55 " --> pdb=" O ALA G 51 " (cutoff:3.500A) Proline residue: G 72 - end of helix Processing helix chain 'G' and resid 84 through 91 Processing helix chain 'G' and resid 104 through 131 Processing helix chain 'G' and resid 134 through 161 removed outlier: 3.563A pdb=" N GLU G 147 " --> pdb=" O ALA G 143 " (cutoff:3.500A) Processing helix chain 'G' and resid 178 through 182 Processing helix chain 'H' and resid 15 through 43 removed outlier: 3.647A pdb=" N THR H 38 " --> pdb=" O TYR H 34 " (cutoff:3.500A) Processing helix chain 'H' and resid 45 through 77 removed outlier: 3.891A pdb=" N ALA H 51 " --> pdb=" O LEU H 47 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ILE H 52 " --> pdb=" O GLU H 48 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N GLU H 54 " --> pdb=" O GLU H 50 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N ILE H 55 " --> pdb=" O ALA H 51 " (cutoff:3.500A) Proline residue: H 72 - end of helix Processing helix chain 'H' and resid 84 through 91 Processing helix chain 'H' and resid 104 through 131 Processing helix chain 'H' and resid 134 through 161 removed outlier: 3.563A pdb=" N GLU H 147 " --> pdb=" O ALA H 143 " (cutoff:3.500A) Processing helix chain 'H' and resid 178 through 182 Processing helix chain 'I' and resid 15 through 43 removed outlier: 3.648A pdb=" N THR I 38 " --> pdb=" O TYR I 34 " (cutoff:3.500A) Processing helix chain 'I' and resid 45 through 77 removed outlier: 3.892A pdb=" N ALA I 51 " --> pdb=" O LEU I 47 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ILE I 52 " --> pdb=" O GLU I 48 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N GLU I 54 " --> pdb=" O GLU I 50 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N ILE I 55 " --> pdb=" O ALA I 51 " (cutoff:3.500A) Proline residue: I 72 - end of helix Processing helix chain 'I' and resid 84 through 91 Processing helix chain 'I' and resid 104 through 131 Processing helix chain 'I' and resid 134 through 161 removed outlier: 3.563A pdb=" N GLU I 147 " --> pdb=" O ALA I 143 " (cutoff:3.500A) Processing helix chain 'I' and resid 178 through 182 Processing helix chain 'J' and resid 15 through 43 removed outlier: 3.646A pdb=" N THR J 38 " --> pdb=" O TYR J 34 " (cutoff:3.500A) Processing helix chain 'J' and resid 45 through 77 removed outlier: 3.892A pdb=" N ALA J 51 " --> pdb=" O LEU J 47 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ILE J 52 " --> pdb=" O GLU J 48 " (cutoff:3.500A) removed outlier: 4.695A pdb=" N GLU J 54 " --> pdb=" O GLU J 50 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N ILE J 55 " --> pdb=" O ALA J 51 " (cutoff:3.500A) Proline residue: J 72 - end of helix Processing helix chain 'J' and resid 84 through 91 Processing helix chain 'J' and resid 104 through 131 Processing helix chain 'J' and resid 134 through 161 removed outlier: 3.563A pdb=" N GLU J 147 " --> pdb=" O ALA J 143 " (cutoff:3.500A) Processing helix chain 'J' and resid 178 through 182 Processing helix chain 'K' and resid 15 through 43 removed outlier: 3.646A pdb=" N THR K 38 " --> pdb=" O TYR K 34 " (cutoff:3.500A) Processing helix chain 'K' and resid 45 through 77 removed outlier: 3.891A pdb=" N ALA K 51 " --> pdb=" O LEU K 47 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N ILE K 52 " --> pdb=" O GLU K 48 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N GLU K 54 " --> pdb=" O GLU K 50 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N ILE K 55 " --> pdb=" O ALA K 51 " (cutoff:3.500A) Proline residue: K 72 - end of helix Processing helix chain 'K' and resid 84 through 91 Processing helix chain 'K' and resid 104 through 131 Processing helix chain 'K' and resid 134 through 161 removed outlier: 3.563A pdb=" N GLU K 147 " --> pdb=" O ALA K 143 " (cutoff:3.500A) Processing helix chain 'K' and resid 178 through 182 Processing helix chain 'L' and resid 15 through 43 removed outlier: 3.647A pdb=" N THR L 38 " --> pdb=" O TYR L 34 " (cutoff:3.500A) Processing helix chain 'L' and resid 45 through 77 removed outlier: 3.891A pdb=" N ALA L 51 " --> pdb=" O LEU L 47 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ILE L 52 " --> pdb=" O GLU L 48 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N GLU L 54 " --> pdb=" O GLU L 50 " (cutoff:3.500A) removed outlier: 4.589A pdb=" N ILE L 55 " --> pdb=" O ALA L 51 " (cutoff:3.500A) Proline residue: L 72 - end of helix Processing helix chain 'L' and resid 84 through 91 Processing helix chain 'L' and resid 104 through 131 Processing helix chain 'L' and resid 134 through 161 removed outlier: 3.563A pdb=" N GLU L 147 " --> pdb=" O ALA L 143 " (cutoff:3.500A) Processing helix chain 'L' and resid 178 through 182 1188 hydrogen bonds defined for protein. 3468 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 2.14 Time building geometry restraints manager: 1.42 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: 5415 1.34 - 1.46: 3916 1.46 - 1.58: 7721 1.58 - 1.71: 0 1.71 - 1.83: 36 Bond restraints: 17088 Sorted by residual: bond pdb=" CB BTRP E 154 " pdb=" CG BTRP E 154 " ideal model delta sigma weight residual 1.498 1.438 0.060 3.10e-02 1.04e+03 3.70e+00 bond pdb=" CB BTRP K 154 " pdb=" CG BTRP K 154 " ideal model delta sigma weight residual 1.498 1.439 0.059 3.10e-02 1.04e+03 3.67e+00 bond pdb=" CB BTRP H 154 " pdb=" CG BTRP H 154 " ideal model delta sigma weight residual 1.498 1.439 0.059 3.10e-02 1.04e+03 3.64e+00 bond pdb=" CB BTRP I 154 " pdb=" CG BTRP I 154 " ideal model delta sigma weight residual 1.498 1.439 0.059 3.10e-02 1.04e+03 3.62e+00 bond pdb=" CB BTRP B 154 " pdb=" CG BTRP B 154 " ideal model delta sigma weight residual 1.498 1.439 0.059 3.10e-02 1.04e+03 3.60e+00 ... (remaining 17083 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.10: 21084 1.10 - 2.20: 1640 2.20 - 3.30: 352 3.30 - 4.40: 65 4.40 - 5.50: 43 Bond angle restraints: 23184 Sorted by residual: angle pdb=" CA TYR E 123 " pdb=" CB TYR E 123 " pdb=" CG TYR E 123 " ideal model delta sigma weight residual 113.90 109.46 4.44 1.80e+00 3.09e-01 6.09e+00 angle pdb=" CA TYR K 123 " pdb=" CB TYR K 123 " pdb=" CG TYR K 123 " ideal model delta sigma weight residual 113.90 109.48 4.42 1.80e+00 3.09e-01 6.04e+00 angle pdb=" CA TYR A 123 " pdb=" CB TYR A 123 " pdb=" CG TYR A 123 " ideal model delta sigma weight residual 113.90 109.48 4.42 1.80e+00 3.09e-01 6.03e+00 angle pdb=" CA TYR J 123 " pdb=" CB TYR J 123 " pdb=" CG TYR J 123 " ideal model delta sigma weight residual 113.90 109.48 4.42 1.80e+00 3.09e-01 6.03e+00 angle pdb=" CA TYR F 123 " pdb=" CB TYR F 123 " pdb=" CG TYR F 123 " ideal model delta sigma weight residual 113.90 109.49 4.41 1.80e+00 3.09e-01 6.01e+00 ... (remaining 23179 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.64: 9156 16.64 - 33.28: 816 33.28 - 49.92: 240 49.92 - 66.56: 24 66.56 - 83.20: 24 Dihedral angle restraints: 10260 sinusoidal: 4224 harmonic: 6036 Sorted by residual: dihedral pdb=" CA PHE E 167 " pdb=" C PHE E 167 " pdb=" N ARG E 168 " pdb=" CA ARG E 168 " ideal model delta harmonic sigma weight residual -180.00 -162.69 -17.31 0 5.00e+00 4.00e-02 1.20e+01 dihedral pdb=" CA PHE K 167 " pdb=" C PHE K 167 " pdb=" N ARG K 168 " pdb=" CA ARG K 168 " ideal model delta harmonic sigma weight residual -180.00 -162.71 -17.29 0 5.00e+00 4.00e-02 1.20e+01 dihedral pdb=" CA PHE H 167 " pdb=" C PHE H 167 " pdb=" N ARG H 168 " pdb=" CA ARG H 168 " ideal model delta harmonic sigma weight residual -180.00 -162.71 -17.29 0 5.00e+00 4.00e-02 1.20e+01 ... (remaining 10257 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.030: 696 0.030 - 0.059: 1111 0.059 - 0.089: 523 0.089 - 0.119: 148 0.119 - 0.149: 42 Chirality restraints: 2520 Sorted by residual: chirality pdb=" CA PRO K 103 " pdb=" N PRO K 103 " pdb=" C PRO K 103 " pdb=" CB PRO K 103 " both_signs ideal model delta sigma weight residual False 2.72 2.57 0.15 2.00e-01 2.50e+01 5.52e-01 chirality pdb=" CA PRO E 103 " pdb=" N PRO E 103 " pdb=" C PRO E 103 " pdb=" CB PRO E 103 " both_signs ideal model delta sigma weight residual False 2.72 2.57 0.15 2.00e-01 2.50e+01 5.31e-01 chirality pdb=" CA PRO J 103 " pdb=" N PRO J 103 " pdb=" C PRO J 103 " pdb=" CB PRO J 103 " both_signs ideal model delta sigma weight residual False 2.72 2.57 0.15 2.00e-01 2.50e+01 5.30e-01 ... (remaining 2517 not shown) Planarity restraints: 3000 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG L 86 " 0.126 9.50e-02 1.11e+02 5.66e-02 2.01e+00 pdb=" NE ARG L 86 " -0.006 2.00e-02 2.50e+03 pdb=" CZ ARG L 86 " -0.005 2.00e-02 2.50e+03 pdb=" NH1 ARG L 86 " -0.000 2.00e-02 2.50e+03 pdb=" NH2 ARG L 86 " 0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG J 86 " -0.126 9.50e-02 1.11e+02 5.66e-02 2.00e+00 pdb=" NE ARG J 86 " 0.006 2.00e-02 2.50e+03 pdb=" CZ ARG J 86 " 0.005 2.00e-02 2.50e+03 pdb=" NH1 ARG J 86 " 0.000 2.00e-02 2.50e+03 pdb=" NH2 ARG J 86 " -0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG E 86 " -0.126 9.50e-02 1.11e+02 5.64e-02 2.00e+00 pdb=" NE ARG E 86 " 0.006 2.00e-02 2.50e+03 pdb=" CZ ARG E 86 " 0.005 2.00e-02 2.50e+03 pdb=" NH1 ARG E 86 " -0.000 2.00e-02 2.50e+03 pdb=" NH2 ARG E 86 " -0.006 2.00e-02 2.50e+03 ... (remaining 2997 not shown) Histogram of nonbonded interaction distances: 1.92 - 2.52: 252 2.52 - 3.11: 13398 3.11 - 3.71: 30359 3.71 - 4.30: 43002 4.30 - 4.90: 70411 Nonbonded interactions: 157422 Sorted by model distance: nonbonded pdb=" OE2 GLU C 148 " pdb="FE FE C 201 " model vdw 1.919 2.260 nonbonded pdb=" OE2 GLU J 148 " pdb="FE FE J 201 " model vdw 1.919 2.260 nonbonded pdb=" OE2 GLU B 148 " pdb="FE FE B 201 " model vdw 1.919 2.260 nonbonded pdb=" OE2 GLU D 148 " pdb="FE FE D 201 " model vdw 1.920 2.260 nonbonded pdb=" OE2 GLU I 148 " pdb="FE FE I 201 " model vdw 1.920 2.260 ... (remaining 157417 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: 0.03 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' } 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=0.50 max=1.00 mean=0.99 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: 7.550 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.000 Extract box with map and model: 0.280 Check model and map are aligned: 0.040 Set scattering table: 0.040 Process input model: 11.920 Find NCS groups from input model: 0.110 Set up NCS constraints: 0.020 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:5.900 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 25.880 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8764 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 : 0.009 0.060 17088 Z= 0.358 Angle : 0.701 5.495 23184 Z= 0.372 Chirality : 0.054 0.149 2520 Planarity : 0.006 0.057 3000 Dihedral : 14.064 83.200 6396 Min Nonbonded Distance : 1.919 Molprobity Statistics. All-atom Clashscore : 2.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.19 % Favored : 98.81 % Rotamer: Outliers : 0.00 % Allowed : 2.59 % Favored : 97.41 % 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 are not related in a simple way. whole: 1.34 (0.18), residues: 2028 helix: 0.99 (0.13), residues: 1452 sheet: None (None), residues: 0 loop : 0.97 (0.28), residues: 576 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.001 ARG E 86 TYR 0.023 0.003 TYR B 123 PHE 0.008 0.003 PHE G 88 HIS 0.009 0.002 HIS F 166 Details of bonding type rmsd/Z covalent geometry : bond 0.00863 / 0.36 (17088) covalent geometry : angle 0.70084 / 0.37 (23184) hydrogen bonds : bond 0.14773 / 10.17 ( 1188) hydrogen bonds : angle 6.58563 / 4.75 ( 3468) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4056 Ramachandran restraints generated. 2028 Oldfield, 0 Emsley, 2028 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4056 Ramachandran restraints generated. 2028 Oldfield, 0 Emsley, 2028 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 349 residues out of total 1716 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 349 time to evaluate : 0.416 Fit side-chains REVERT: A 17 GLU cc_start: 0.8334 (mt-10) cc_final: 0.8118 (mp0) REVERT: B 17 GLU cc_start: 0.8309 (mt-10) cc_final: 0.8066 (mp0) REVERT: C 17 GLU cc_start: 0.8396 (mt-10) cc_final: 0.8177 (mp0) REVERT: D 17 GLU cc_start: 0.8446 (mt-10) cc_final: 0.8238 (mp0) REVERT: E 17 GLU cc_start: 0.8283 (mt-10) cc_final: 0.8063 (mp0) REVERT: F 17 GLU cc_start: 0.8434 (mt-10) cc_final: 0.8171 (mp0) REVERT: H 17 GLU cc_start: 0.8201 (mt-10) cc_final: 0.7978 (mp0) REVERT: K 17 GLU cc_start: 0.8396 (mt-10) cc_final: 0.8137 (mm-30) REVERT: L 17 GLU cc_start: 0.8387 (mt-10) cc_final: 0.8148 (mp0) outliers start: 0 outliers final: 0 residues processed: 349 average time/residue: 0.8721 time to fit residues: 325.6661 Evaluate side-chains 332 residues out of total 1716 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 332 time to evaluate : 0.566 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 98 optimal weight: 0.6980 chunk 194 optimal weight: 0.5980 chunk 107 optimal weight: 2.9990 chunk 10 optimal weight: 0.5980 chunk 66 optimal weight: 3.9990 chunk 130 optimal weight: 0.5980 chunk 124 optimal weight: 0.9990 chunk 103 optimal weight: 0.6980 chunk 200 optimal weight: 0.6980 chunk 77 optimal weight: 1.9990 chunk 122 optimal weight: 2.9990 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 166 HIS B 166 HIS C 166 HIS D 166 HIS F 166 HIS G 166 HIS H 166 HIS I 166 HIS J 166 HIS K 166 HIS L 166 HIS Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3581 r_free = 0.3581 target = 0.139127 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3330 r_free = 0.3330 target = 0.119292 restraints weight = 28725.047| |-----------------------------------------------------------------------------| r_work (start): 0.3336 rms_B_bonded: 1.23 r_work: 0.3172 rms_B_bonded: 1.79 restraints_weight: 0.5000 r_work: 0.3048 rms_B_bonded: 2.95 restraints_weight: 0.2500 r_work (final): 0.3048 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3053 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3053 r_free = 0.3053 target_work(ls_wunit_k1) = 0.099 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3052 r_free = 0.3052 target_work(ls_wunit_k1) = 0.099 | | occupancies: max = 1.00 min = 0.31 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 5 (11 function evaluations) r_final: 0.3052 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8805 moved from start: 0.1566 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 17088 Z= 0.156 Angle : 0.547 4.562 23184 Z= 0.307 Chirality : 0.038 0.125 2520 Planarity : 0.004 0.023 3000 Dihedral : 4.121 14.941 2304 Min Nonbonded Distance : 1.955 Molprobity Statistics. All-atom Clashscore : 3.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.46 % Allowed : 6.32 % Favored : 93.22 % 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 are not related in a simple way. whole: 2.83 (0.19), residues: 2028 helix: 2.13 (0.13), residues: 1452 sheet: None (None), residues: 0 loop : 1.44 (0.30), residues: 576 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG B 41 TYR 0.019 0.002 TYR A 123 PHE 0.017 0.002 PHE A 31 HIS 0.003 0.001 HIS L 166 Details of bonding type rmsd/Z covalent geometry : bond 0.00303 / 0.16 (17088) covalent geometry : angle 0.54740 / 0.31 (23184) hydrogen bonds : bond 0.07050 / 4.83 ( 1188) hydrogen bonds : angle 5.51779 / 3.97 ( 3468) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4056 Ramachandran restraints generated. 2028 Oldfield, 0 Emsley, 2028 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4056 Ramachandran restraints generated. 2028 Oldfield, 0 Emsley, 2028 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 399 residues out of total 1716 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 391 time to evaluate : 0.607 Fit side-chains REVERT: A 54 GLU cc_start: 0.8745 (tt0) cc_final: 0.8318 (pp20) REVERT: H 15 ASP cc_start: 0.8517 (t0) cc_final: 0.8281 (t0) REVERT: J 162 LYS cc_start: 0.7954 (ttpp) cc_final: 0.7728 (tmtt) outliers start: 8 outliers final: 2 residues processed: 391 average time/residue: 0.8172 time to fit residues: 343.1403 Evaluate side-chains 363 residues out of total 1716 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 361 time to evaluate : 0.605 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 174 GLU Chi-restraints excluded: chain F residue 174 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 136 optimal weight: 6.9990 chunk 163 optimal weight: 5.9990 chunk 102 optimal weight: 6.9990 chunk 48 optimal weight: 4.9990 chunk 3 optimal weight: 0.9980 chunk 27 optimal weight: 0.5980 chunk 24 optimal weight: 0.9990 chunk 181 optimal weight: 3.9990 chunk 180 optimal weight: 3.9990 chunk 50 optimal weight: 3.9990 chunk 30 optimal weight: 6.9990 overall best weight: 2.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... B 42 ASN C 42 ASN E 42 ASN E 166 HIS I 42 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3619 r_free = 0.3619 target = 0.132765 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3337 r_free = 0.3337 target = 0.110229 restraints weight = 26512.109| |-----------------------------------------------------------------------------| r_work (start): 0.3328 rms_B_bonded: 1.48 r_work: 0.3153 rms_B_bonded: 1.89 restraints_weight: 0.5000 r_work: 0.3022 rms_B_bonded: 3.05 restraints_weight: 0.2500 r_work (final): 0.3022 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3076 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3076 r_free = 0.3076 target_work(ls_wunit_k1) = 0.092 | | occupancies: max = 1.00 min = 0.31 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3076 r_free = 0.3076 target_work(ls_wunit_k1) = 0.092 | | occupancies: max = 1.00 min = 0.31 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (9 function evaluations) r_final: 0.3076 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8648 moved from start: 0.1661 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.041 17088 Z= 0.242 Angle : 0.642 5.440 23184 Z= 0.356 Chirality : 0.044 0.139 2520 Planarity : 0.005 0.048 3000 Dihedral : 4.320 17.553 2304 Min Nonbonded Distance : 1.882 Molprobity Statistics. All-atom Clashscore : 3.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.35 % Favored : 99.65 % Rotamer: Outliers : 0.86 % Allowed : 8.05 % Favored : 91.09 % 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 are not related in a simple way. whole: 2.58 (0.19), residues: 2028 helix: 1.85 (0.13), residues: 1452 sheet: None (None), residues: 0 loop : 1.63 (0.29), residues: 576 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG E 86 TYR 0.024 0.003 TYR A 123 PHE 0.009 0.002 PHE B 31 HIS 0.007 0.002 HIS B 43 Details of bonding type rmsd/Z covalent geometry : bond 0.00539 / 0.24 (17088) covalent geometry : angle 0.64186 / 0.36 (23184) hydrogen bonds : bond 0.08235 / 5.65 ( 1188) hydrogen bonds : angle 5.60489 / 4.04 ( 3468) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4056 Ramachandran restraints generated. 2028 Oldfield, 0 Emsley, 2028 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4056 Ramachandran restraints generated. 2028 Oldfield, 0 Emsley, 2028 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 372 residues out of total 1716 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 357 time to evaluate : 0.605 Fit side-chains REVERT: A 54 GLU cc_start: 0.8506 (tt0) cc_final: 0.7804 (pp20) REVERT: B 174 GLU cc_start: 0.7902 (OUTLIER) cc_final: 0.7570 (tt0) outliers start: 15 outliers final: 4 residues processed: 357 average time/residue: 0.8926 time to fit residues: 340.6393 Evaluate side-chains 348 residues out of total 1716 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 343 time to evaluate : 0.472 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 174 GLU Chi-restraints excluded: chain C residue 174 GLU Chi-restraints excluded: chain G residue 174 GLU Chi-restraints excluded: chain J residue 174 GLU Chi-restraints excluded: chain K residue 17 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 35 optimal weight: 1.9990 chunk 18 optimal weight: 1.9990 chunk 85 optimal weight: 6.9990 chunk 139 optimal weight: 0.7980 chunk 192 optimal weight: 1.9990 chunk 200 optimal weight: 0.7980 chunk 125 optimal weight: 1.9990 chunk 190 optimal weight: 0.7980 chunk 72 optimal weight: 1.9990 chunk 137 optimal weight: 1.9990 chunk 103 optimal weight: 0.6980 overall best weight: 1.0182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... C 42 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3680 r_free = 0.3680 target = 0.140458 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3427 r_free = 0.3427 target = 0.115747 restraints weight = 23774.997| |-----------------------------------------------------------------------------| r_work (start): 0.3372 rms_B_bonded: 1.39 r_work: 0.3206 rms_B_bonded: 1.80 restraints_weight: 0.5000 r_work: 0.3077 rms_B_bonded: 2.93 restraints_weight: 0.2500 r_work (final): 0.3077 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3132 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3132 r_free = 0.3132 target_work(ls_wunit_k1) = 0.096 | | occupancies: max = 1.00 min = 0.31 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3131 r_free = 0.3131 target_work(ls_wunit_k1) = 0.096 | | occupancies: max = 1.00 min = 0.27 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (9 function evaluations) r_final: 0.3131 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8622 moved from start: 0.1803 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.029 17088 Z= 0.176 Angle : 0.573 4.729 23184 Z= 0.319 Chirality : 0.039 0.131 2520 Planarity : 0.004 0.027 3000 Dihedral : 4.178 16.378 2304 Min Nonbonded Distance : 1.908 Molprobity Statistics. All-atom Clashscore : 3.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.40 % Allowed : 8.97 % Favored : 90.63 % 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 are not related in a simple way. whole: 2.85 (0.19), residues: 2028 helix: 2.04 (0.13), residues: 1452 sheet: None (None), residues: 0 loop : 1.76 (0.30), residues: 576 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG B 86 TYR 0.022 0.002 TYR B 123 PHE 0.012 0.002 PHE B 31 HIS 0.004 0.001 HIS B 43 Details of bonding type rmsd/Z covalent geometry : bond 0.00362 / 0.18 (17088) covalent geometry : angle 0.57312 / 0.32 (23184) hydrogen bonds : bond 0.07403 / 5.08 ( 1188) hydrogen bonds : angle 5.44011 / 3.92 ( 3468) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4056 Ramachandran restraints generated. 2028 Oldfield, 0 Emsley, 2028 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4056 Ramachandran restraints generated. 2028 Oldfield, 0 Emsley, 2028 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 371 residues out of total 1716 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 364 time to evaluate : 0.507 Fit side-chains REVERT: A 54 GLU cc_start: 0.8488 (tt0) cc_final: 0.7799 (pp20) REVERT: B 174 GLU cc_start: 0.7880 (OUTLIER) cc_final: 0.7561 (tt0) outliers start: 7 outliers final: 2 residues processed: 364 average time/residue: 0.8448 time to fit residues: 329.3309 Evaluate side-chains 361 residues out of total 1716 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 358 time to evaluate : 0.394 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 174 GLU Chi-restraints excluded: chain G residue 174 GLU Chi-restraints excluded: chain J residue 174 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 200 optimal weight: 7.9990 chunk 76 optimal weight: 4.9990 chunk 178 optimal weight: 2.9990 chunk 197 optimal weight: 1.9990 chunk 9 optimal weight: 1.9990 chunk 149 optimal weight: 0.6980 chunk 101 optimal weight: 1.9990 chunk 183 optimal weight: 5.9990 chunk 143 optimal weight: 0.6980 chunk 129 optimal weight: 3.9990 chunk 19 optimal weight: 5.9990 overall best weight: 1.4786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... B 42 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3634 r_free = 0.3634 target = 0.133967 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.3365 r_free = 0.3365 target = 0.112355 restraints weight = 22511.203| |-----------------------------------------------------------------------------| r_work (start): 0.3357 rms_B_bonded: 1.36 r_work: 0.3190 rms_B_bonded: 1.77 restraints_weight: 0.5000 r_work: 0.3060 rms_B_bonded: 2.88 restraints_weight: 0.2500 r_work (final): 0.3060 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3117 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3117 r_free = 0.3117 target_work(ls_wunit_k1) = 0.095 | | occupancies: max = 1.00 min = 0.27 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3117 r_free = 0.3117 target_work(ls_wunit_k1) = 0.095 | | occupancies: max = 1.00 min = 0.24 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (9 function evaluations) r_final: 0.3117 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8634 moved from start: 0.1772 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 17088 Z= 0.203 Angle : 0.604 5.093 23184 Z= 0.335 Chirality : 0.041 0.133 2520 Planarity : 0.004 0.033 3000 Dihedral : 4.235 16.915 2304 Min Nonbonded Distance : 1.900 Molprobity Statistics. All-atom Clashscore : 3.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.57 % Allowed : 8.79 % Favored : 90.63 % 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 are not related in a simple way. whole: 2.73 (0.19), residues: 2028 helix: 1.93 (0.13), residues: 1452 sheet: None (None), residues: 0 loop : 1.79 (0.30), residues: 576 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 86 TYR 0.024 0.002 TYR B 123 PHE 0.010 0.002 PHE B 31 HIS 0.005 0.001 HIS B 43 Details of bonding type rmsd/Z covalent geometry : bond 0.00434 / 0.20 (17088) covalent geometry : angle 0.60418 / 0.34 (23184) hydrogen bonds : bond 0.07797 / 5.35 ( 1188) hydrogen bonds : angle 5.48168 / 3.95 ( 3468) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4056 Ramachandran restraints generated. 2028 Oldfield, 0 Emsley, 2028 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4056 Ramachandran restraints generated. 2028 Oldfield, 0 Emsley, 2028 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 367 residues out of total 1716 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 357 time to evaluate : 0.551 Fit side-chains REVERT: A 54 GLU cc_start: 0.8490 (tt0) cc_final: 0.7802 (pp20) REVERT: B 174 GLU cc_start: 0.7871 (OUTLIER) cc_final: 0.7553 (tt0) REVERT: D 162 LYS cc_start: 0.7755 (tmtt) cc_final: 0.7498 (tmtt) outliers start: 10 outliers final: 2 residues processed: 358 average time/residue: 0.8718 time to fit residues: 333.2437 Evaluate side-chains 347 residues out of total 1716 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 344 time to evaluate : 0.441 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 174 GLU Chi-restraints excluded: chain C residue 174 GLU Chi-restraints excluded: chain G residue 174 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 181 optimal weight: 0.5980 chunk 184 optimal weight: 4.9990 chunk 191 optimal weight: 2.9990 chunk 19 optimal weight: 4.9990 chunk 33 optimal weight: 5.9990 chunk 29 optimal weight: 2.9990 chunk 72 optimal weight: 1.9990 chunk 177 optimal weight: 0.9980 chunk 193 optimal weight: 1.9990 chunk 134 optimal weight: 0.7980 chunk 115 optimal weight: 5.9990 overall best weight: 1.2784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... B 42 ASN C 42 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3640 r_free = 0.3640 target = 0.134446 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.3373 r_free = 0.3373 target = 0.112878 restraints weight = 22755.433| |-----------------------------------------------------------------------------| r_work (start): 0.3365 rms_B_bonded: 1.36 r_work: 0.3199 rms_B_bonded: 1.78 restraints_weight: 0.5000 r_work: 0.3070 rms_B_bonded: 2.89 restraints_weight: 0.2500 r_work (final): 0.3070 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3125 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3125 r_free = 0.3125 target_work(ls_wunit_k1) = 0.095 | | occupancies: max = 1.00 min = 0.24 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3125 r_free = 0.3125 target_work(ls_wunit_k1) = 0.095 | | occupancies: max = 1.00 min = 0.22 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (9 function evaluations) r_final: 0.3125 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8625 moved from start: 0.1827 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 17088 Z= 0.191 Angle : 0.593 4.921 23184 Z= 0.329 Chirality : 0.040 0.131 2520 Planarity : 0.004 0.030 3000 Dihedral : 4.209 16.628 2304 Min Nonbonded Distance : 1.902 Molprobity Statistics. All-atom Clashscore : 3.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.52 % Allowed : 9.14 % Favored : 90.34 % 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 are not related in a simple way. whole: 2.81 (0.19), residues: 2028 helix: 1.99 (0.13), residues: 1452 sheet: None (None), residues: 0 loop : 1.81 (0.30), residues: 576 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 86 TYR 0.023 0.002 TYR B 123 PHE 0.011 0.002 PHE B 31 HIS 0.005 0.001 HIS B 43 Details of bonding type rmsd/Z covalent geometry : bond 0.00404 / 0.19 (17088) covalent geometry : angle 0.59254 / 0.33 (23184) hydrogen bonds : bond 0.07618 / 5.23 ( 1188) hydrogen bonds : angle 5.44224 / 3.92 ( 3468) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4056 Ramachandran restraints generated. 2028 Oldfield, 0 Emsley, 2028 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4056 Ramachandran restraints generated. 2028 Oldfield, 0 Emsley, 2028 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 368 residues out of total 1716 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 359 time to evaluate : 0.622 Fit side-chains REVERT: B 174 GLU cc_start: 0.7866 (OUTLIER) cc_final: 0.7552 (tt0) REVERT: D 162 LYS cc_start: 0.7772 (tmtt) cc_final: 0.7509 (tmtt) outliers start: 9 outliers final: 2 residues processed: 359 average time/residue: 0.8889 time to fit residues: 341.6077 Evaluate side-chains 351 residues out of total 1716 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 348 time to evaluate : 0.613 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 174 GLU Chi-restraints excluded: chain C residue 174 GLU Chi-restraints excluded: chain G residue 174 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 159 optimal weight: 0.0030 chunk 127 optimal weight: 2.9990 chunk 65 skipped: trial refinement blew up (Bond distance > max_reasonable_bond_distance: 56.1685 > 50:) chunk 180 optimal weight: 2.9990 chunk 26 optimal weight: 1.9990 chunk 198 optimal weight: 0.9990 chunk 101 optimal weight: 3.9990 chunk 171 optimal weight: 1.9990 chunk 62 optimal weight: 0.7980 chunk 108 optimal weight: 0.3980 chunk 73 optimal weight: 0.6980 overall best weight: 0.5792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... B 42 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3773 r_free = 0.3773 target = 0.143377 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3530 r_free = 0.3530 target = 0.122414 restraints weight = 26886.212| |-----------------------------------------------------------------------------| r_work (start): 0.3515 rms_B_bonded: 1.43 r_work: 0.3357 rms_B_bonded: 1.84 restraints_weight: 0.5000 r_work: 0.3236 rms_B_bonded: 3.01 restraints_weight: 0.2500 r_work (final): 0.3236 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3332 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3332 r_free = 0.3332 target_work(ls_wunit_k1) = 0.107 | | occupancies: max = 1.00 min = 0.22 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3332 r_free = 0.3332 target_work(ls_wunit_k1) = 0.107 | | occupancies: max = 1.00 min = 0.25 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (9 function evaluations) r_final: 0.3332 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8671 moved from start: 0.1978 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 17088 Z= 0.154 Angle : 0.546 4.895 23184 Z= 0.303 Chirality : 0.037 0.123 2520 Planarity : 0.004 0.025 3000 Dihedral : 4.039 15.100 2304 Min Nonbonded Distance : 1.948 Molprobity Statistics. All-atom Clashscore : 3.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.23 % Allowed : 9.54 % Favored : 90.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 3.14 (0.19), residues: 2028 helix: 2.26 (0.13), residues: 1452 sheet: None (None), residues: 0 loop : 1.84 (0.30), residues: 576 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG B 86 TYR 0.019 0.002 TYR B 123 PHE 0.016 0.002 PHE J 31 HIS 0.003 0.001 HIS B 43 Details of bonding type rmsd/Z covalent geometry : bond 0.00302 / 0.15 (17088) covalent geometry : angle 0.54613 / 0.30 (23184) hydrogen bonds : bond 0.06811 / 4.67 ( 1188) hydrogen bonds : angle 5.31527 / 3.83 ( 3468) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4056 Ramachandran restraints generated. 2028 Oldfield, 0 Emsley, 2028 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4056 Ramachandran restraints generated. 2028 Oldfield, 0 Emsley, 2028 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 377 residues out of total 1716 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 373 time to evaluate : 0.575 Fit side-chains REVERT: A 54 GLU cc_start: 0.8595 (tt0) cc_final: 0.7981 (pp20) REVERT: A 63 ASP cc_start: 0.8923 (m-30) cc_final: 0.8718 (m-30) REVERT: D 162 LYS cc_start: 0.7881 (tmtt) cc_final: 0.7631 (tmtt) REVERT: J 162 LYS cc_start: 0.7805 (tttp) cc_final: 0.7578 (tmtt) outliers start: 4 outliers final: 1 residues processed: 373 average time/residue: 0.8092 time to fit residues: 324.2161 Evaluate side-chains 361 residues out of total 1716 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 360 time to evaluate : 0.639 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 174 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 188 optimal weight: 2.9990 chunk 58 optimal weight: 0.5980 chunk 39 optimal weight: 0.3980 chunk 98 optimal weight: 0.9980 chunk 20 optimal weight: 0.8980 chunk 18 optimal weight: 1.9990 chunk 139 optimal weight: 1.9990 chunk 71 optimal weight: 0.9990 chunk 66 optimal weight: 3.9990 chunk 67 optimal weight: 0.9980 chunk 180 optimal weight: 7.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... B 42 ASN C 42 ASN E 42 ASN I 42 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3699 r_free = 0.3699 target = 0.142051 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3449 r_free = 0.3449 target = 0.117395 restraints weight = 23891.993| |-----------------------------------------------------------------------------| r_work (start): 0.3395 rms_B_bonded: 1.39 r_work: 0.3231 rms_B_bonded: 1.81 restraints_weight: 0.5000 r_work: 0.3104 rms_B_bonded: 2.94 restraints_weight: 0.2500 r_work (final): 0.3104 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3158 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3158 r_free = 0.3158 target_work(ls_wunit_k1) = 0.097 | | occupancies: max = 1.00 min = 0.25 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3158 r_free = 0.3158 target_work(ls_wunit_k1) = 0.097 | | occupancies: max = 1.00 min = 0.23 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (9 function evaluations) r_final: 0.3158 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8605 moved from start: 0.1964 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 17088 Z= 0.165 Angle : 0.561 5.221 23184 Z= 0.311 Chirality : 0.038 0.124 2520 Planarity : 0.004 0.027 3000 Dihedral : 4.067 15.292 2304 Min Nonbonded Distance : 1.930 Molprobity Statistics. All-atom Clashscore : 3.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.23 % Allowed : 9.94 % Favored : 89.83 % 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 are not related in a simple way. whole: 3.05 (0.19), residues: 2028 helix: 2.19 (0.13), residues: 1452 sheet: None (None), residues: 0 loop : 1.82 (0.30), residues: 576 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG B 86 TYR 0.022 0.002 TYR G 75 PHE 0.013 0.002 PHE J 31 HIS 0.004 0.001 HIS B 43 Details of bonding type rmsd/Z covalent geometry : bond 0.00334 / 0.17 (17088) covalent geometry : angle 0.56099 / 0.31 (23184) hydrogen bonds : bond 0.07080 / 4.85 ( 1188) hydrogen bonds : angle 5.33014 / 3.84 ( 3468) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4056 Ramachandran restraints generated. 2028 Oldfield, 0 Emsley, 2028 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4056 Ramachandran restraints generated. 2028 Oldfield, 0 Emsley, 2028 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 370 residues out of total 1716 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 366 time to evaluate : 0.423 Fit side-chains REVERT: A 54 GLU cc_start: 0.8492 (tt0) cc_final: 0.7807 (pp20) REVERT: A 63 ASP cc_start: 0.8968 (m-30) cc_final: 0.8765 (m-30) REVERT: D 162 LYS cc_start: 0.7767 (tmtt) cc_final: 0.7499 (tmtt) REVERT: J 162 LYS cc_start: 0.7685 (tttp) cc_final: 0.7427 (tmtt) outliers start: 4 outliers final: 0 residues processed: 366 average time/residue: 0.9038 time to fit residues: 354.4005 Evaluate side-chains 361 residues out of total 1716 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 361 time to evaluate : 0.562 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 159 optimal weight: 0.0870 chunk 174 optimal weight: 2.9990 chunk 79 optimal weight: 0.0970 chunk 182 optimal weight: 3.9990 chunk 47 optimal weight: 7.9990 chunk 58 optimal weight: 0.6980 chunk 35 optimal weight: 1.9990 chunk 78 optimal weight: 1.9990 chunk 71 optimal weight: 0.8980 chunk 184 optimal weight: 1.9990 chunk 52 optimal weight: 0.9980 overall best weight: 0.5556 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... B 42 ASN E 42 ASN I 42 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3782 r_free = 0.3782 target = 0.144119 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3545 r_free = 0.3545 target = 0.123576 restraints weight = 24270.792| |-----------------------------------------------------------------------------| r_work (start): 0.3530 rms_B_bonded: 1.35 r_work: 0.3377 rms_B_bonded: 1.77 restraints_weight: 0.5000 r_work: 0.3255 rms_B_bonded: 2.92 restraints_weight: 0.2500 r_work (final): 0.3255 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3353 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3353 r_free = 0.3353 target_work(ls_wunit_k1) = 0.109 | | occupancies: max = 1.00 min = 0.23 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3353 r_free = 0.3353 target_work(ls_wunit_k1) = 0.109 | | occupancies: max = 1.00 min = 0.25 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (9 function evaluations) r_final: 0.3353 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8662 moved from start: 0.2053 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 17088 Z= 0.153 Angle : 0.545 5.398 23184 Z= 0.303 Chirality : 0.037 0.121 2520 Planarity : 0.004 0.025 3000 Dihedral : 3.990 14.593 2304 Min Nonbonded Distance : 1.948 Molprobity Statistics. All-atom Clashscore : 3.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.23 % Allowed : 10.06 % Favored : 89.71 % 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 are not related in a simple way. whole: 3.17 (0.19), residues: 2028 helix: 2.30 (0.13), residues: 1452 sheet: None (None), residues: 0 loop : 1.84 (0.30), residues: 576 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG I 41 TYR 0.018 0.002 TYR B 123 PHE 0.016 0.002 PHE D 31 HIS 0.003 0.001 HIS B 43 Details of bonding type rmsd/Z covalent geometry : bond 0.00301 / 0.15 (17088) covalent geometry : angle 0.54499 / 0.30 (23184) hydrogen bonds : bond 0.06719 / 4.61 ( 1188) hydrogen bonds : angle 5.27316 / 3.80 ( 3468) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4056 Ramachandran restraints generated. 2028 Oldfield, 0 Emsley, 2028 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4056 Ramachandran restraints generated. 2028 Oldfield, 0 Emsley, 2028 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 366 residues out of total 1716 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 362 time to evaluate : 0.514 Fit side-chains REVERT: A 54 GLU cc_start: 0.8578 (tt0) cc_final: 0.7975 (pp20) REVERT: D 162 LYS cc_start: 0.7859 (tmtt) cc_final: 0.7615 (tmtt) REVERT: J 162 LYS cc_start: 0.7787 (tttp) cc_final: 0.7560 (tmtt) outliers start: 4 outliers final: 2 residues processed: 363 average time/residue: 0.8791 time to fit residues: 342.1512 Evaluate side-chains 359 residues out of total 1716 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 357 time to evaluate : 0.564 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 58 ASP Chi-restraints excluded: chain F residue 174 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 154 optimal weight: 2.9990 chunk 52 optimal weight: 2.9990 chunk 201 optimal weight: 1.9990 chunk 191 optimal weight: 2.9990 chunk 96 optimal weight: 0.7980 chunk 131 optimal weight: 2.9990 chunk 188 optimal weight: 2.9990 chunk 30 optimal weight: 3.9990 chunk 0 optimal weight: 6.9990 chunk 114 optimal weight: 0.7980 chunk 48 optimal weight: 3.9990 overall best weight: 1.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... B 42 ASN C 42 ASN E 42 ASN I 42 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3627 r_free = 0.3627 target = 0.133463 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3373 r_free = 0.3373 target = 0.113049 restraints weight = 17735.299| |-----------------------------------------------------------------------------| r_work (start): 0.3366 rms_B_bonded: 1.19 r_work: 0.3208 rms_B_bonded: 1.61 restraints_weight: 0.5000 r_work: 0.3078 rms_B_bonded: 2.65 restraints_weight: 0.2500 r_work (final): 0.3078 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3135 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3135 r_free = 0.3135 target_work(ls_wunit_k1) = 0.096 | | occupancies: max = 1.00 min = 0.25 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3135 r_free = 0.3135 target_work(ls_wunit_k1) = 0.096 | | occupancies: max = 1.00 min = 0.23 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (9 function evaluations) r_final: 0.3135 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8628 moved from start: 0.1800 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.040 17088 Z= 0.232 Angle : 0.640 5.677 23184 Z= 0.355 Chirality : 0.043 0.130 2520 Planarity : 0.005 0.040 3000 Dihedral : 4.253 17.175 2304 Min Nonbonded Distance : 1.856 Molprobity Statistics. All-atom Clashscore : 3.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.06 % Allowed : 10.34 % Favored : 89.60 % 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 are not related in a simple way. whole: 2.70 (0.19), residues: 2028 helix: 1.89 (0.13), residues: 1452 sheet: None (None), residues: 0 loop : 1.81 (0.30), residues: 576 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG B 86 TYR 0.025 0.003 TYR B 123 PHE 0.009 0.002 PHE B 31 HIS 0.007 0.002 HIS B 43 Details of bonding type rmsd/Z covalent geometry : bond 0.00513 / 0.23 (17088) covalent geometry : angle 0.64042 / 0.36 (23184) hydrogen bonds : bond 0.08046 / 5.52 ( 1188) hydrogen bonds : angle 5.47040 / 3.94 ( 3468) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4056 Ramachandran restraints generated. 2028 Oldfield, 0 Emsley, 2028 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4056 Ramachandran restraints generated. 2028 Oldfield, 0 Emsley, 2028 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 348 residues out of total 1716 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 347 time to evaluate : 0.409 Fit side-chains REVERT: D 162 LYS cc_start: 0.7752 (tmtt) cc_final: 0.7463 (tmtt) outliers start: 1 outliers final: 1 residues processed: 347 average time/residue: 0.8694 time to fit residues: 322.4340 Evaluate side-chains 344 residues out of total 1716 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 343 time to evaluate : 0.529 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 174 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 20 optimal weight: 0.8980 chunk 157 optimal weight: 0.5980 chunk 3 optimal weight: 0.9990 chunk 72 optimal weight: 1.9990 chunk 101 optimal weight: 1.9990 chunk 144 optimal weight: 3.9990 chunk 104 optimal weight: 0.6980 chunk 140 optimal weight: 2.9990 chunk 78 optimal weight: 0.7980 chunk 54 optimal weight: 0.9980 chunk 135 optimal weight: 0.5980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... E 42 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3698 r_free = 0.3698 target = 0.141941 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3441 r_free = 0.3441 target = 0.116676 restraints weight = 27588.579| |-----------------------------------------------------------------------------| r_work (start): 0.3384 rms_B_bonded: 1.50 r_work: 0.3216 rms_B_bonded: 1.89 restraints_weight: 0.5000 r_work: 0.3090 rms_B_bonded: 3.06 restraints_weight: 0.2500 r_work (final): 0.3090 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3146 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3146 r_free = 0.3146 target_work(ls_wunit_k1) = 0.096 | | occupancies: max = 1.00 min = 0.23 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3146 r_free = 0.3146 target_work(ls_wunit_k1) = 0.096 | | occupancies: max = 1.00 min = 0.22 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (9 function evaluations) r_final: 0.3146 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8606 moved from start: 0.1941 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 17088 Z= 0.165 Angle : 0.570 5.891 23184 Z= 0.317 Chirality : 0.038 0.122 2520 Planarity : 0.004 0.023 3000 Dihedral : 4.113 15.891 2304 Min Nonbonded Distance : 1.930 Molprobity Statistics. All-atom Clashscore : 3.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.17 % Allowed : 10.46 % Favored : 89.37 % 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 are not related in a simple way. whole: 2.97 (0.19), residues: 2028 helix: 2.11 (0.13), residues: 1452 sheet: None (None), residues: 0 loop : 1.86 (0.30), residues: 576 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG B 86 TYR 0.021 0.002 TYR B 123 PHE 0.014 0.002 PHE J 31 HIS 0.004 0.001 HIS B 43 Details of bonding type rmsd/Z covalent geometry : bond 0.00333 / 0.17 (17088) covalent geometry : angle 0.56968 / 0.32 (23184) hydrogen bonds : bond 0.07094 / 4.87 ( 1188) hydrogen bonds : angle 5.31563 / 3.82 ( 3468) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8808.79 seconds wall clock time: 149 minutes 41.12 seconds (8981.12 seconds total)