Starting phenix.real_space_refine on Sat Jul 4 08:47:36 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9gd0_51238/07_2026/9gd0_51238.cif Found real_map, /net/cci-nas-00/data/ceres_data/9gd0_51238/07_2026/9gd0_51238.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/9gd0_51238/07_2026/9gd0_51238.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9gd0_51238/07_2026/9gd0_51238.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/9gd0_51238/07_2026/9gd0_51238.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9gd0_51238/07_2026/9gd0_51238.map" } resolution = 2.8 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= -0.005 sd= 1.153 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 500 5.49 5 S 22 5.16 5 C 11144 2.51 5 N 3776 2.21 5 O 4765 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-dev-6108/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 20207 Number of models: 1 Model: "" Number of chains: 16 Chain: "A" Number of atoms: 784 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 784 Classifications: {'peptide': 95} Link IDs: {'PTRANS': 3, 'TRANS': 91} Chain: "B" Number of atoms: 622 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 622 Classifications: {'peptide': 78} Link IDs: {'PTRANS': 1, 'TRANS': 76} Chain: "C" Number of atoms: 840 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 840 Classifications: {'peptide': 109} Link IDs: {'PTRANS': 5, 'TRANS': 103} Chain: "D" Number of atoms: 694 Number of conformers: 1 Conformer: "" Number of residues, atoms: 89, 694 Classifications: {'peptide': 89} Link IDs: {'PTRANS': 2, 'TRANS': 86} Chain: "E" Number of atoms: 784 Number of conformers: 1 Conformer: "" Number of residues, atoms: 95, 784 Classifications: {'peptide': 95} Link IDs: {'PTRANS': 3, 'TRANS': 91} Chain: "F" Number of atoms: 614 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 614 Classifications: {'peptide': 77} Link IDs: {'PTRANS': 1, 'TRANS': 75} Chain: "G" 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: "H" Number of atoms: 708 Number of conformers: 1 Conformer: "" Number of residues, atoms: 91, 708 Classifications: {'peptide': 91} Link IDs: {'PTRANS': 2, 'TRANS': 88} Chain: "I" Number of atoms: 5090 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 5090 Classifications: {'DNA': 250} Link IDs: {'rna3p': 249} Chain: "J" Number of atoms: 5160 Number of conformers: 1 Conformer: "" Number of residues, atoms: 250, 5160 Classifications: {'DNA': 250} Link IDs: {'rna3p': 249} Chain: "K" Number of atoms: 592 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 592 Classifications: {'peptide': 73} Link IDs: {'PTRANS': 2, 'TRANS': 70} Chain: "L" Number of atoms: 591 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 591 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Chain: "M" 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: "N" Number of atoms: 699 Number of conformers: 1 Conformer: "" Number of residues, atoms: 90, 699 Classifications: {'peptide': 90} Link IDs: {'PTRANS': 2, 'TRANS': 87} Chain: "O" Number of atoms: 795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 795 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 3, 'TRANS': 92} Chain: "P" Number of atoms: 644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 644 Classifications: {'peptide': 80} Link IDs: {'PTRANS': 1, 'TRANS': 78} Time building chain proxies: 3.75, per 1000 atoms: 0.19 Number of scatterers: 20207 At special positions: 0 Unit cell: (110.7, 124.23, 188.19, 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 22 16.00 P 500 15.00 O 4765 8.00 N 3776 7.00 C 11144 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: 1.87 Conformation dependent library (CDL) restraints added in 514.7 milliseconds 2450 Ramachandran restraints generated. 1225 Oldfield, 0 Emsley, 1225 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2356 Finding SS restraints... Secondary structure from input PDB file: 59 helices and 17 sheets defined 75.3% alpha, 3.2% beta 247 base pairs and 498 stacking pairs defined. Time for finding SS restraints: 3.42 Creating SS restraints... Processing helix chain 'A' and resid 44 through 57 Processing helix chain 'A' and resid 63 through 77 removed outlier: 3.901A pdb=" N ASP A 77 " --> pdb=" O GLU A 73 " (cutoff:3.500A) Processing helix chain 'A' and resid 85 through 114 Processing helix chain 'A' and resid 120 through 131 removed outlier: 3.529A pdb=" N ILE A 124 " --> pdb=" O MET A 120 " (cutoff:3.500A) Processing helix chain 'B' and resid 24 through 29 Processing helix chain 'B' and resid 30 through 41 Processing helix chain 'B' and resid 49 through 77 removed outlier: 3.530A pdb=" N GLU B 53 " --> pdb=" O LEU B 49 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ASP B 68 " --> pdb=" O ASN B 64 " (cutoff:3.500A) Processing helix chain 'B' and resid 82 through 93 Processing helix chain 'C' and resid 16 through 22 Processing helix chain 'C' and resid 26 through 37 Processing helix chain 'C' and resid 45 through 73 removed outlier: 4.479A pdb=" N VAL C 49 " --> pdb=" O ALA C 45 " (cutoff:3.500A) Processing helix chain 'C' and resid 79 through 90 Processing helix chain 'C' and resid 90 through 97 Processing helix chain 'C' and resid 112 through 116 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 Processing helix chain 'D' and resid 100 through 119 removed outlier: 3.591A pdb=" N SER D 109 " --> pdb=" O LYS D 105 " (cutoff:3.500A) Processing helix chain 'E' and resid 44 through 57 Processing helix chain 'E' and resid 63 through 76 Processing helix chain 'E' and resid 85 through 114 removed outlier: 3.621A pdb=" N ASP E 106 " --> pdb=" O ALA E 102 " (cutoff:3.500A) Processing helix chain 'E' and resid 120 through 132 Processing helix chain 'F' and resid 25 through 29 Processing helix chain 'F' and resid 30 through 41 Processing helix chain 'F' and resid 49 through 76 removed outlier: 3.556A pdb=" N GLU F 53 " --> pdb=" O LEU F 49 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ASP F 68 " --> pdb=" O ASN F 64 " (cutoff:3.500A) Processing helix chain 'F' and resid 82 through 93 Processing helix chain 'G' and resid 16 through 22 Processing helix chain 'G' and resid 26 through 36 Processing helix chain 'G' and resid 45 through 73 removed outlier: 4.346A pdb=" N VAL G 49 " --> pdb=" O ALA G 45 " (cutoff:3.500A) Processing helix chain 'G' and resid 79 through 90 Processing helix chain 'G' and resid 90 through 97 Processing helix chain 'H' and resid 34 through 46 Processing helix chain 'H' and resid 52 through 81 Processing helix chain 'H' and resid 87 through 99 Processing helix chain 'H' and resid 100 through 120 Processing helix chain 'K' and resid 63 through 76 Processing helix chain 'K' and resid 85 through 114 removed outlier: 3.665A pdb=" N MET K 90 " --> pdb=" O SER K 86 " (cutoff:3.500A) Processing helix chain 'K' and resid 120 through 132 Processing helix chain 'L' and resid 25 through 29 Processing helix chain 'L' and resid 30 through 41 Processing helix chain 'L' and resid 49 through 76 removed outlier: 4.199A pdb=" N ASP L 68 " --> pdb=" O ASN L 64 " (cutoff:3.500A) Processing helix chain 'L' and resid 82 through 97 Processing helix chain 'M' and resid 16 through 22 Processing helix chain 'M' and resid 26 through 36 Processing helix chain 'M' and resid 45 through 73 removed outlier: 4.323A pdb=" N VAL M 49 " --> pdb=" O ALA M 45 " (cutoff:3.500A) Processing helix chain 'M' and resid 79 through 90 Processing helix chain 'M' and resid 90 through 97 Processing helix chain 'N' and resid 34 through 46 removed outlier: 3.827A pdb=" N GLN N 44 " --> pdb=" O LYS N 40 " (cutoff:3.500A) Processing helix chain 'N' and resid 52 through 81 removed outlier: 3.646A pdb=" N ILE N 58 " --> pdb=" O LYS N 54 " (cutoff:3.500A) Processing helix chain 'N' and resid 87 through 99 removed outlier: 3.659A pdb=" N THR N 93 " --> pdb=" O ARG N 89 " (cutoff:3.500A) Processing helix chain 'N' and resid 100 through 121 removed outlier: 3.527A pdb=" N SER N 109 " --> pdb=" O LYS N 105 " (cutoff:3.500A) Processing helix chain 'O' and resid 44 through 56 Processing helix chain 'O' and resid 63 through 77 removed outlier: 3.686A pdb=" N ASP O 77 " --> pdb=" O GLU O 73 " (cutoff:3.500A) Processing helix chain 'O' and resid 85 through 114 Processing helix chain 'O' and resid 120 through 131 removed outlier: 3.639A pdb=" N ILE O 124 " --> pdb=" O MET O 120 " (cutoff:3.500A) Processing helix chain 'P' and resid 24 through 29 Processing helix chain 'P' and resid 30 through 41 Processing helix chain 'P' and resid 49 through 76 removed outlier: 3.523A pdb=" N GLU P 53 " --> pdb=" O LEU P 49 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N ASN P 64 " --> pdb=" O VAL P 60 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N VAL P 65 " --> pdb=" O PHE P 61 " (cutoff:3.500A) Processing helix chain 'P' and resid 82 through 94 Processing sheet with id=AA1, first strand: chain 'A' and resid 83 through 84 removed outlier: 6.869A pdb=" N ARG A 83 " --> pdb=" O VAL B 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA1 Processing sheet with id=AA2, first strand: chain 'A' and resid 118 through 119 Processing sheet with id=AA3, first strand: chain 'B' and resid 96 through 98 removed outlier: 6.303A pdb=" N THR B 96 " --> pdb=" O THR G 101 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA3 Processing sheet with id=AA4, first strand: chain 'C' and resid 42 through 43 removed outlier: 6.941A 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: 6.762A 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: 6.976A 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 Processing sheet with id=AB2, first strand: chain 'K' and resid 83 through 84 removed outlier: 6.773A pdb=" N ARG K 83 " --> pdb=" O VAL L 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB2 Processing sheet with id=AB3, first strand: chain 'K' and resid 118 through 119 Processing sheet with id=AB4, first strand: chain 'M' and resid 42 through 43 removed outlier: 7.010A pdb=" N ARG M 42 " --> pdb=" O ILE N 86 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain 'M' and resid 77 through 78 Processing sheet with id=AB6, first strand: chain 'M' and resid 100 through 102 Processing sheet with id=AB7, first strand: chain 'O' and resid 83 through 84 removed outlier: 6.852A pdb=" N ARG O 83 " --> pdb=" O VAL P 81 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB7 Processing sheet with id=AB8, first strand: chain 'O' and resid 118 through 119 701 hydrogen bonds defined for protein. 2067 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 631 hydrogen bonds 1262 hydrogen bond angles 0 basepair planarities 247 basepair parallelities 498 stacking parallelities Total time for adding SS restraints: 4.93 Time building geometry restraints manager: 2.47 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 4650 1.34 - 1.45: 6452 1.45 - 1.57: 9444 1.57 - 1.69: 998 1.69 - 1.80: 40 Bond restraints: 21584 Sorted by residual: bond pdb=" N ARG F 92 " pdb=" CA ARG F 92 " ideal model delta sigma weight residual 1.459 1.489 -0.030 1.19e-02 7.06e+03 6.27e+00 bond pdb=" N GLU H 32 " pdb=" CA GLU H 32 " ideal model delta sigma weight residual 1.458 1.488 -0.030 1.22e-02 6.72e+03 6.15e+00 bond pdb=" N ARG N 83 " pdb=" CA ARG N 83 " ideal model delta sigma weight residual 1.455 1.488 -0.033 1.33e-02 5.65e+03 5.98e+00 bond pdb=" N GLU N 32 " pdb=" CA GLU N 32 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.00e+00 bond pdb=" N ASP B 24 " pdb=" CA ASP B 24 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 2.95e+00 ... (remaining 21579 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.77: 30581 1.77 - 3.53: 699 3.53 - 5.30: 23 5.30 - 7.06: 5 7.06 - 8.83: 1 Bond angle restraints: 31309 Sorted by residual: angle pdb=" O3' DA J 90 " pdb=" C3' DA J 90 " pdb=" C2' DA J 90 " ideal model delta sigma weight residual 109.40 100.57 8.83 2.50e+00 1.60e-01 1.25e+01 angle pdb=" C4' DG J 21 " pdb=" O4' DG J 21 " pdb=" C1' DG J 21 " ideal model delta sigma weight residual 110.10 106.59 3.51 1.00e+00 1.00e+00 1.23e+01 angle pdb=" C4' DG I 20 " pdb=" O4' DG I 20 " pdb=" C1' DG I 20 " ideal model delta sigma weight residual 110.10 106.86 3.24 1.00e+00 1.00e+00 1.05e+01 angle pdb=" C4' DC J 77 " pdb=" O4' DC J 77 " pdb=" C1' DC J 77 " ideal model delta sigma weight residual 110.10 107.03 3.07 1.00e+00 1.00e+00 9.43e+00 angle pdb=" C4' DG I -41 " pdb=" O4' DG I -41 " pdb=" C1' DG I -41 " ideal model delta sigma weight residual 110.10 107.14 2.96 1.00e+00 1.00e+00 8.74e+00 ... (remaining 31304 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.97: 7573 17.97 - 35.94: 1669 35.94 - 53.91: 2206 53.91 - 71.88: 229 71.88 - 89.85: 10 Dihedral angle restraints: 11687 sinusoidal: 8043 harmonic: 3644 Sorted by residual: dihedral pdb=" CA PRO N 100 " pdb=" C PRO N 100 " pdb=" N GLY N 101 " pdb=" CA GLY N 101 " ideal model delta harmonic sigma weight residual -180.00 -153.70 -26.30 0 5.00e+00 4.00e-02 2.77e+01 dihedral pdb=" CA PHE O 84 " pdb=" C PHE O 84 " pdb=" N GLN O 85 " pdb=" CA GLN O 85 " ideal model delta harmonic sigma weight residual 180.00 155.61 24.39 0 5.00e+00 4.00e-02 2.38e+01 dihedral pdb=" CA ILE L 29 " pdb=" C ILE L 29 " pdb=" N THR L 30 " pdb=" CA THR L 30 " ideal model delta harmonic sigma weight residual 180.00 -156.59 -23.41 0 5.00e+00 4.00e-02 2.19e+01 ... (remaining 11684 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.038: 2079 0.038 - 0.076: 1045 0.076 - 0.113: 388 0.113 - 0.151: 63 0.151 - 0.189: 3 Chirality restraints: 3578 Sorted by residual: chirality pdb=" C3' DA J 90 " pdb=" C4' DA J 90 " pdb=" O3' DA J 90 " pdb=" C2' DA J 90 " both_signs ideal model delta sigma weight residual False -2.73 -2.92 0.19 2.00e-01 2.50e+01 8.93e-01 chirality pdb=" CA ILE G 79 " pdb=" N ILE G 79 " pdb=" C ILE G 79 " pdb=" CB ILE G 79 " both_signs ideal model delta sigma weight residual False 2.43 2.61 -0.18 2.00e-01 2.50e+01 7.76e-01 chirality pdb=" C4' DA J 91 " pdb=" C5' DA J 91 " pdb=" O4' DA J 91 " pdb=" C3' DA J 91 " both_signs ideal model delta sigma weight residual False -2.53 -2.37 -0.16 2.00e-01 2.50e+01 6.56e-01 ... (remaining 3575 not shown) Planarity restraints: 2225 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA VAL B 70 " -0.018 2.00e-02 2.50e+03 3.63e-02 1.32e+01 pdb=" C VAL B 70 " 0.063 2.00e-02 2.50e+03 pdb=" O VAL B 70 " -0.023 2.00e-02 2.50e+03 pdb=" N THR B 71 " -0.021 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG L 67 " -0.018 2.00e-02 2.50e+03 3.55e-02 1.26e+01 pdb=" C ARG L 67 " 0.061 2.00e-02 2.50e+03 pdb=" O ARG L 67 " -0.023 2.00e-02 2.50e+03 pdb=" N ASP L 68 " -0.021 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA TYR L 51 " 0.018 2.00e-02 2.50e+03 3.53e-02 1.25e+01 pdb=" C TYR L 51 " -0.061 2.00e-02 2.50e+03 pdb=" O TYR L 51 " 0.023 2.00e-02 2.50e+03 pdb=" N GLU L 52 " 0.021 2.00e-02 2.50e+03 ... (remaining 2222 not shown) Histogram of nonbonded interaction distances: 2.23 - 2.76: 2872 2.76 - 3.30: 16508 3.30 - 3.83: 38423 3.83 - 4.37: 49836 4.37 - 4.90: 69965 Nonbonded interactions: 177604 Sorted by model distance: nonbonded pdb=" OD2 ASP D 65 " pdb=" OH TYR F 98 " model vdw 2.229 3.040 nonbonded pdb=" OE2 GLU A 50 " pdb=" NH1 ARG B 39 " model vdw 2.270 3.120 nonbonded pdb=" OG1 THR D 87 " pdb=" OE1 GLU D 90 " model vdw 2.346 3.040 nonbonded pdb=" NH1 ARG K 116 " pdb=" O THR K 118 " model vdw 2.358 3.120 nonbonded pdb=" NH1 ARG O 128 " pdb=" OE2 GLU O 133 " model vdw 2.389 3.120 ... (remaining 177599 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'E' selection = (chain 'O' and resid 39 through 133) } ncs_group { reference = (chain 'B' and resid 25 through 97) selection = (chain 'F' and resid 25 through 97) selection = (chain 'L' and resid 25 through 97) selection = (chain 'P' and resid 25 through 97) } ncs_group { reference = (chain 'C' and resid 15 through 117) selection = chain 'G' selection = chain 'M' } ncs_group { reference = chain 'D' selection = (chain 'H' and resid 32 through 120) selection = (chain 'N' and resid 32 through 120) } 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: 2.550 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: 0.020 Extract box with map and model: 0.330 Check model and map are aligned: 0.060 Set scattering table: 0.040 Process input model: 21.400 Find NCS groups from input model: 0.230 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:6.760 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 31.440 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8178 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 : 0.005 0.033 21584 Z= 0.279 Angle : 0.688 8.828 31309 Z= 0.506 Chirality : 0.048 0.189 3578 Planarity : 0.012 0.096 2225 Dihedral : 27.261 89.849 9331 Min Nonbonded Distance : 2.229 Molprobity Statistics. All-atom Clashscore : 4.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.49 % Favored : 99.51 % Rotamer: Outliers : 0.00 % Allowed : 1.72 % Favored : 98.28 % 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 are not related in a simple way. whole: -0.62 (0.21), residues: 1225 helix: -0.35 (0.15), residues: 928 sheet: None (None), residues: 0 loop : -0.03 (0.32), residues: 297 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.017 0.003 ARG A 63 TYR 0.027 0.005 TYR M 57 PHE 0.016 0.003 PHE D 67 HIS 0.013 0.002 HIS F 75 Details of bonding type rmsd/Z covalent geometry : bond 0.00505 / 0.28 (21584) covalent geometry : angle 0.68758 / 0.51 (31309) hydrogen bonds : bond 0.12128 / 7.97 ( 1332) hydrogen bonds : angle 5.56001 / 3.98 ( 3329) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2450 Ramachandran restraints generated. 1225 Oldfield, 0 Emsley, 1225 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2450 Ramachandran restraints generated. 1225 Oldfield, 0 Emsley, 1225 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 301 residues out of total 1049 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 301 time to evaluate : 0.524 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 73 GLU cc_start: 0.7508 (tt0) cc_final: 0.7246 (tt0) REVERT: C 57 TYR cc_start: 0.8459 (t80) cc_final: 0.7486 (t80) REVERT: M 114 VAL cc_start: 0.8668 (t) cc_final: 0.8428 (t) outliers start: 0 outliers final: 0 residues processed: 301 average time/residue: 0.9027 time to fit residues: 295.0742 Evaluate side-chains 217 residues out of total 1049 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 217 time to evaluate : 0.521 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 169 random chunks: chunk 98 optimal weight: 20.0000 chunk 107 optimal weight: 20.0000 chunk 10 optimal weight: 0.8980 chunk 66 optimal weight: 0.9990 chunk 130 optimal weight: 2.9990 chunk 124 optimal weight: 1.9990 chunk 103 optimal weight: 9.9990 chunk 77 optimal weight: 9.9990 chunk 122 optimal weight: 0.5980 chunk 91 optimal weight: 30.0000 chunk 149 optimal weight: 3.9990 overall best weight: 1.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 108 ASN B 25 ASN B 93 GLN C 110 ASN D 106 HIS E 93 GLN O 108 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3968 r_free = 0.3968 target = 0.114080 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3462 r_free = 0.3462 target = 0.084405 restraints weight = 45416.440| |-----------------------------------------------------------------------------| r_work (start): 0.3428 rms_B_bonded: 1.55 r_work: 0.3218 rms_B_bonded: 3.31 restraints_weight: 0.5000 r_work: 0.3072 rms_B_bonded: 4.77 restraints_weight: 0.2500 r_work (final): 0.3072 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8581 moved from start: 0.1725 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 21584 Z= 0.205 Angle : 0.783 8.230 31309 Z= 0.440 Chirality : 0.050 0.233 3578 Planarity : 0.005 0.039 2225 Dihedral : 30.965 73.898 6859 Min Nonbonded Distance : 2.408 Molprobity Statistics. All-atom Clashscore : 8.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.49 % Favored : 99.51 % Rotamer: Outliers : 3.34 % Allowed : 13.25 % Favored : 83.41 % 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: 1.38 (0.23), residues: 1225 helix: 1.29 (0.16), residues: 937 sheet: None (None), residues: 0 loop : -0.11 (0.33), residues: 288 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG P 67 TYR 0.025 0.002 TYR C 57 PHE 0.013 0.002 PHE K 67 HIS 0.008 0.001 HIS M 31 Details of bonding type rmsd/Z covalent geometry : bond 0.00392 / 0.20 (21584) covalent geometry : angle 0.78289 / 0.44 (31309) hydrogen bonds : bond 0.05382 / 3.56 ( 1332) hydrogen bonds : angle 3.22890 / 2.33 ( 3329) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2450 Ramachandran restraints generated. 1225 Oldfield, 0 Emsley, 1225 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2450 Ramachandran restraints generated. 1225 Oldfield, 0 Emsley, 1225 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 264 residues out of total 1049 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 229 time to evaluate : 0.545 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 61 GLU cc_start: 0.8196 (OUTLIER) cc_final: 0.7927 (mp0) REVERT: C 64 GLU cc_start: 0.8574 (OUTLIER) cc_final: 0.8298 (tp30) REVERT: C 102 ILE cc_start: 0.9532 (OUTLIER) cc_final: 0.9043 (mp) REVERT: D 54 LYS cc_start: 0.8535 (OUTLIER) cc_final: 0.8290 (mtmm) REVERT: D 110 GLU cc_start: 0.8388 (OUTLIER) cc_final: 0.8166 (mt-10) REVERT: D 113 LYS cc_start: 0.9059 (tttt) cc_final: 0.8815 (tttm) REVERT: G 92 GLU cc_start: 0.8326 (OUTLIER) cc_final: 0.8084 (mt-10) REVERT: H 43 LYS cc_start: 0.8802 (OUTLIER) cc_final: 0.8424 (ttmm) REVERT: K 120 MET cc_start: 0.8550 (OUTLIER) cc_final: 0.8166 (mtt) REVERT: M 61 GLU cc_start: 0.8708 (OUTLIER) cc_final: 0.8456 (tp30) REVERT: M 73 ASN cc_start: 0.8610 (t0) cc_final: 0.8209 (t0) outliers start: 35 outliers final: 13 residues processed: 235 average time/residue: 0.8890 time to fit residues: 227.4732 Evaluate side-chains 235 residues out of total 1049 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 213 time to evaluate : 0.463 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 56 LYS Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain C residue 61 GLU Chi-restraints excluded: chain C residue 64 GLU Chi-restraints excluded: chain C residue 75 LYS Chi-restraints excluded: chain C residue 102 ILE Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain D residue 54 LYS Chi-restraints excluded: chain D residue 84 SER Chi-restraints excluded: chain D residue 109 SER Chi-restraints excluded: chain D residue 110 GLU Chi-restraints excluded: chain G residue 61 GLU Chi-restraints excluded: chain G residue 92 GLU Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain H residue 43 LYS Chi-restraints excluded: chain H residue 54 LYS Chi-restraints excluded: chain H residue 82 LYS Chi-restraints excluded: chain K residue 120 MET Chi-restraints excluded: chain M residue 61 GLU Chi-restraints excluded: chain O residue 64 LYS Chi-restraints excluded: chain O residue 68 GLN Chi-restraints excluded: chain P residue 46 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 169 random chunks: chunk 158 optimal weight: 0.9990 chunk 96 optimal weight: 40.0000 chunk 108 optimal weight: 20.0000 chunk 91 optimal weight: 30.0000 chunk 73 optimal weight: 9.9990 chunk 26 optimal weight: 0.0670 chunk 75 optimal weight: 9.9990 chunk 71 optimal weight: 9.9990 chunk 56 optimal weight: 0.8980 chunk 105 optimal weight: 9.9990 chunk 93 optimal weight: 50.0000 overall best weight: 4.3924 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... B 64 ASN ** B 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 93 GLN D 46 HIS D 106 HIS L 25 ASN M 24 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3899 r_free = 0.3899 target = 0.109860 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3365 r_free = 0.3365 target = 0.079246 restraints weight = 45666.482| |-----------------------------------------------------------------------------| r_work (start): 0.3338 rms_B_bonded: 1.68 r_work: 0.3116 rms_B_bonded: 3.46 restraints_weight: 0.5000 r_work: 0.2967 rms_B_bonded: 4.95 restraints_weight: 0.2500 r_work (final): 0.2967 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8684 moved from start: 0.2478 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.084 21584 Z= 0.413 Angle : 0.876 9.014 31309 Z= 0.479 Chirality : 0.059 0.293 3578 Planarity : 0.007 0.073 2225 Dihedral : 31.787 72.935 6859 Min Nonbonded Distance : 2.352 Molprobity Statistics. All-atom Clashscore : 6.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.82 % Favored : 99.18 % Rotamer: Outliers : 4.96 % Allowed : 13.92 % Favored : 81.12 % 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: 0.70 (0.22), residues: 1225 helix: 0.89 (0.16), residues: 939 sheet: None (None), residues: 0 loop : -0.72 (0.31), residues: 286 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG H 89 TYR 0.021 0.003 TYR E 54 PHE 0.018 0.003 PHE K 67 HIS 0.011 0.002 HIS B 75 Details of bonding type rmsd/Z covalent geometry : bond 0.00889 / 0.41 (21584) covalent geometry : angle 0.87571 / 0.48 (31309) hydrogen bonds : bond 0.09122 / 6.09 ( 1332) hydrogen bonds : angle 3.49207 / 2.52 ( 3329) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2450 Ramachandran restraints generated. 1225 Oldfield, 0 Emsley, 1225 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2450 Ramachandran restraints generated. 1225 Oldfield, 0 Emsley, 1225 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 276 residues out of total 1049 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 224 time to evaluate : 0.517 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 92 ARG cc_start: 0.8933 (ttm-80) cc_final: 0.8645 (ttm-80) REVERT: C 57 TYR cc_start: 0.9145 (t80) cc_final: 0.8455 (t80) REVERT: C 61 GLU cc_start: 0.8446 (OUTLIER) cc_final: 0.7912 (mp0) REVERT: C 64 GLU cc_start: 0.8691 (OUTLIER) cc_final: 0.8377 (tp30) REVERT: C 102 ILE cc_start: 0.9567 (OUTLIER) cc_final: 0.9050 (mp) REVERT: D 54 LYS cc_start: 0.8793 (OUTLIER) cc_final: 0.8517 (mtmm) REVERT: D 110 GLU cc_start: 0.8490 (OUTLIER) cc_final: 0.8251 (mt-10) REVERT: D 113 LYS cc_start: 0.9117 (tttt) cc_final: 0.8844 (tttm) REVERT: D 118 TYR cc_start: 0.9269 (t80) cc_final: 0.9017 (t80) REVERT: F 92 ARG cc_start: 0.9159 (OUTLIER) cc_final: 0.8576 (ttm-80) REVERT: G 73 ASN cc_start: 0.8690 (m-40) cc_final: 0.8221 (m-40) REVERT: G 92 GLU cc_start: 0.8323 (OUTLIER) cc_final: 0.8056 (mt-10) REVERT: H 44 GLN cc_start: 0.9081 (tt0) cc_final: 0.8849 (mt0) REVERT: H 73 GLU cc_start: 0.8815 (OUTLIER) cc_final: 0.8250 (tm-30) REVERT: K 120 MET cc_start: 0.8825 (mtt) cc_final: 0.8500 (mtt) REVERT: M 73 ASN cc_start: 0.8750 (t0) cc_final: 0.8317 (t0) REVERT: M 74 LYS cc_start: 0.9082 (mmtm) cc_final: 0.8827 (mmtt) REVERT: O 90 MET cc_start: 0.8436 (mtp) cc_final: 0.8012 (mtp) REVERT: P 44 LYS cc_start: 0.8967 (mtpp) cc_final: 0.8766 (mtmt) REVERT: P 95 ARG cc_start: 0.8558 (OUTLIER) cc_final: 0.8282 (ptp90) outliers start: 52 outliers final: 19 residues processed: 241 average time/residue: 0.8555 time to fit residues: 224.2171 Evaluate side-chains 242 residues out of total 1049 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 214 time to evaluate : 0.529 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 56 LYS Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain C residue 61 GLU Chi-restraints excluded: chain C residue 64 GLU Chi-restraints excluded: chain C residue 102 ILE Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain D residue 54 LYS Chi-restraints excluded: chain D residue 77 LEU Chi-restraints excluded: chain D residue 84 SER Chi-restraints excluded: chain D residue 109 SER Chi-restraints excluded: chain D residue 110 GLU Chi-restraints excluded: chain F residue 31 LYS Chi-restraints excluded: chain F residue 92 ARG Chi-restraints excluded: chain G residue 23 LEU Chi-restraints excluded: chain G residue 55 LEU Chi-restraints excluded: chain G residue 92 GLU Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain H residue 43 LYS Chi-restraints excluded: chain H residue 54 LYS Chi-restraints excluded: chain H residue 73 GLU Chi-restraints excluded: chain H residue 82 LYS Chi-restraints excluded: chain N residue 84 SER Chi-restraints excluded: chain O residue 68 GLN Chi-restraints excluded: chain O residue 105 GLU Chi-restraints excluded: chain P residue 46 ILE Chi-restraints excluded: chain P residue 80 THR Chi-restraints excluded: chain P residue 95 ARG Chi-restraints excluded: chain P residue 96 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 169 random chunks: chunk 95 optimal weight: 50.0000 chunk 29 optimal weight: 0.5980 chunk 140 optimal weight: 0.9980 chunk 138 optimal weight: 0.7980 chunk 50 optimal weight: 1.9990 chunk 56 optimal weight: 0.5980 chunk 161 optimal weight: 0.9980 chunk 33 optimal weight: 0.7980 chunk 96 optimal weight: 40.0000 chunk 98 optimal weight: 20.0000 chunk 135 optimal weight: 1.9990 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** B 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 93 GLN D 46 HIS D 106 HIS G 104 GLN M 24 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3935 r_free = 0.3935 target = 0.112030 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3421 r_free = 0.3421 target = 0.082219 restraints weight = 45459.481| |-----------------------------------------------------------------------------| r_work (start): 0.3387 rms_B_bonded: 1.54 r_work: 0.3174 rms_B_bonded: 3.30 restraints_weight: 0.5000 r_work: 0.3029 rms_B_bonded: 4.73 restraints_weight: 0.2500 r_work (final): 0.3029 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8622 moved from start: 0.2512 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 21584 Z= 0.160 Angle : 0.720 9.363 31309 Z= 0.407 Chirality : 0.050 0.270 3578 Planarity : 0.005 0.057 2225 Dihedral : 31.675 73.642 6859 Min Nonbonded Distance : 2.486 Molprobity Statistics. All-atom Clashscore : 7.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.90 % Favored : 99.10 % Rotamer: Outliers : 4.29 % Allowed : 15.35 % Favored : 80.36 % 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: 1.47 (0.23), residues: 1225 helix: 1.48 (0.16), residues: 937 sheet: None (None), residues: 0 loop : -0.57 (0.32), residues: 288 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG N 76 TYR 0.022 0.002 TYR F 51 PHE 0.010 0.002 PHE B 61 HIS 0.009 0.001 HIS B 75 Details of bonding type rmsd/Z covalent geometry : bond 0.00297 / 0.16 (21584) covalent geometry : angle 0.71980 / 0.41 (31309) hydrogen bonds : bond 0.05301 / 3.49 ( 1332) hydrogen bonds : angle 3.10240 / 2.24 ( 3329) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2450 Ramachandran restraints generated. 1225 Oldfield, 0 Emsley, 1225 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2450 Ramachandran restraints generated. 1225 Oldfield, 0 Emsley, 1225 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 282 residues out of total 1049 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 237 time to evaluate : 0.385 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 92 ARG cc_start: 0.8848 (ttm-80) cc_final: 0.8645 (ttm-80) REVERT: C 57 TYR cc_start: 0.9135 (t80) cc_final: 0.8309 (t80) REVERT: C 61 GLU cc_start: 0.8363 (OUTLIER) cc_final: 0.7799 (mp0) REVERT: C 64 GLU cc_start: 0.8649 (OUTLIER) cc_final: 0.8348 (tp30) REVERT: D 54 LYS cc_start: 0.8681 (OUTLIER) cc_final: 0.8442 (mtmm) REVERT: D 110 GLU cc_start: 0.8433 (OUTLIER) cc_final: 0.8198 (mt-10) REVERT: D 113 LYS cc_start: 0.9068 (tttt) cc_final: 0.8804 (tttm) REVERT: E 120 MET cc_start: 0.8922 (OUTLIER) cc_final: 0.8439 (mmt) REVERT: F 92 ARG cc_start: 0.8998 (OUTLIER) cc_final: 0.8323 (ttm-80) REVERT: F 93 GLN cc_start: 0.8451 (OUTLIER) cc_final: 0.7312 (mp10) REVERT: G 73 ASN cc_start: 0.8633 (m-40) cc_final: 0.8186 (m-40) REVERT: G 104 GLN cc_start: 0.8577 (OUTLIER) cc_final: 0.8356 (mt0) REVERT: H 73 GLU cc_start: 0.8739 (mm-30) cc_final: 0.8494 (mm-30) REVERT: K 79 LYS cc_start: 0.8688 (OUTLIER) cc_final: 0.7649 (tmtt) REVERT: K 105 GLU cc_start: 0.8296 (mm-30) cc_final: 0.8062 (mm-30) REVERT: K 115 LYS cc_start: 0.9086 (OUTLIER) cc_final: 0.8773 (mptp) REVERT: M 61 GLU cc_start: 0.8686 (OUTLIER) cc_final: 0.8472 (tp30) REVERT: M 73 ASN cc_start: 0.8718 (t0) cc_final: 0.8290 (t0) REVERT: O 90 MET cc_start: 0.8246 (mtp) cc_final: 0.7997 (mtp) REVERT: P 95 ARG cc_start: 0.8534 (OUTLIER) cc_final: 0.8246 (ptp90) outliers start: 45 outliers final: 15 residues processed: 251 average time/residue: 0.8482 time to fit residues: 231.7746 Evaluate side-chains 243 residues out of total 1049 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 216 time to evaluate : 0.433 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain C residue 61 GLU Chi-restraints excluded: chain C residue 64 GLU Chi-restraints excluded: chain C residue 75 LYS Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain D residue 54 LYS Chi-restraints excluded: chain D residue 77 LEU Chi-restraints excluded: chain D residue 84 SER Chi-restraints excluded: chain D residue 110 GLU Chi-restraints excluded: chain E residue 120 MET Chi-restraints excluded: chain F residue 92 ARG Chi-restraints excluded: chain F residue 93 GLN Chi-restraints excluded: chain G residue 55 LEU Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 104 GLN Chi-restraints excluded: chain H residue 43 LYS Chi-restraints excluded: chain H residue 54 LYS Chi-restraints excluded: chain H residue 82 LYS Chi-restraints excluded: chain K residue 79 LYS Chi-restraints excluded: chain K residue 115 LYS Chi-restraints excluded: chain M residue 61 GLU Chi-restraints excluded: chain O residue 68 GLN Chi-restraints excluded: chain O residue 105 GLU Chi-restraints excluded: chain P residue 46 ILE Chi-restraints excluded: chain P residue 80 THR Chi-restraints excluded: chain P residue 95 ARG Chi-restraints excluded: chain P residue 96 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 169 random chunks: chunk 16 optimal weight: 5.9990 chunk 59 optimal weight: 4.9990 chunk 98 optimal weight: 20.0000 chunk 128 optimal weight: 0.8980 chunk 41 optimal weight: 2.9990 chunk 95 optimal weight: 50.0000 chunk 57 optimal weight: 0.9980 chunk 168 optimal weight: 3.9990 chunk 26 optimal weight: 0.9980 chunk 161 optimal weight: 0.0570 chunk 56 optimal weight: 0.3980 overall best weight: 0.6698 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** B 75 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 93 GLN D 106 HIS L 75 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3955 r_free = 0.3955 target = 0.113175 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3453 r_free = 0.3453 target = 0.083757 restraints weight = 45546.670| |-----------------------------------------------------------------------------| r_work (start): 0.3417 rms_B_bonded: 1.54 r_work: 0.3208 rms_B_bonded: 3.33 restraints_weight: 0.5000 r_work: 0.3065 rms_B_bonded: 4.73 restraints_weight: 0.2500 r_work (final): 0.3065 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8593 moved from start: 0.2665 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 21584 Z= 0.144 Angle : 0.641 11.510 31309 Z= 0.376 Chirality : 0.044 0.234 3578 Planarity : 0.004 0.037 2225 Dihedral : 31.198 73.427 6859 Min Nonbonded Distance : 2.472 Molprobity Statistics. All-atom Clashscore : 8.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.82 % Favored : 99.18 % Rotamer: Outliers : 4.00 % Allowed : 16.21 % Favored : 79.79 % 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: 2.08 (0.23), residues: 1225 helix: 1.93 (0.16), residues: 938 sheet: None (None), residues: 0 loop : -0.41 (0.33), residues: 287 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.000 ARG B 35 TYR 0.016 0.002 TYR L 51 PHE 0.016 0.001 PHE O 78 HIS 0.007 0.001 HIS N 106 Details of bonding type rmsd/Z covalent geometry : bond 0.00255 / 0.14 (21584) covalent geometry : angle 0.64129 / 0.38 (31309) hydrogen bonds : bond 0.04135 / 2.75 ( 1332) hydrogen bonds : angle 2.89722 / 2.09 ( 3329) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2450 Ramachandran restraints generated. 1225 Oldfield, 0 Emsley, 1225 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2450 Ramachandran restraints generated. 1225 Oldfield, 0 Emsley, 1225 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 277 residues out of total 1049 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 235 time to evaluate : 0.641 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 67 ARG cc_start: 0.8939 (ttm-80) cc_final: 0.8719 (ttm110) REVERT: B 92 ARG cc_start: 0.8786 (ttm-80) cc_final: 0.8574 (ttm-80) REVERT: C 57 TYR cc_start: 0.9145 (t80) cc_final: 0.8240 (t80) REVERT: C 61 GLU cc_start: 0.8306 (OUTLIER) cc_final: 0.7813 (mp0) REVERT: C 64 GLU cc_start: 0.8573 (OUTLIER) cc_final: 0.8258 (tp30) REVERT: D 54 LYS cc_start: 0.8674 (OUTLIER) cc_final: 0.8446 (mtmm) REVERT: D 77 LEU cc_start: 0.8969 (OUTLIER) cc_final: 0.8664 (tt) REVERT: D 110 GLU cc_start: 0.8406 (OUTLIER) cc_final: 0.8163 (mt-10) REVERT: F 92 ARG cc_start: 0.8975 (OUTLIER) cc_final: 0.8376 (ttm-80) REVERT: F 93 GLN cc_start: 0.8507 (OUTLIER) cc_final: 0.7398 (mp10) REVERT: G 92 GLU cc_start: 0.8248 (OUTLIER) cc_final: 0.7945 (mt-10) REVERT: H 43 LYS cc_start: 0.8851 (OUTLIER) cc_final: 0.8530 (ttmm) REVERT: H 73 GLU cc_start: 0.8714 (OUTLIER) cc_final: 0.8217 (tm-30) REVERT: L 40 ARG cc_start: 0.8571 (OUTLIER) cc_final: 0.8077 (ttp80) REVERT: M 73 ASN cc_start: 0.8639 (t0) cc_final: 0.8162 (t0) REVERT: O 90 MET cc_start: 0.8285 (mtp) cc_final: 0.7581 (mtp) REVERT: O 94 GLU cc_start: 0.8324 (OUTLIER) cc_final: 0.7645 (mp0) outliers start: 42 outliers final: 13 residues processed: 245 average time/residue: 0.8680 time to fit residues: 231.8698 Evaluate side-chains 243 residues out of total 1049 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 218 time to evaluate : 0.554 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 56 LYS Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain C residue 61 GLU Chi-restraints excluded: chain C residue 64 GLU Chi-restraints excluded: chain C residue 75 LYS Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain D residue 54 LYS Chi-restraints excluded: chain D residue 77 LEU Chi-restraints excluded: chain D residue 84 SER Chi-restraints excluded: chain D residue 110 GLU Chi-restraints excluded: chain F residue 92 ARG Chi-restraints excluded: chain F residue 93 GLN Chi-restraints excluded: chain G residue 92 GLU Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain H residue 43 LYS Chi-restraints excluded: chain H residue 44 GLN Chi-restraints excluded: chain H residue 54 LYS Chi-restraints excluded: chain H residue 73 GLU Chi-restraints excluded: chain H residue 82 LYS Chi-restraints excluded: chain L residue 40 ARG Chi-restraints excluded: chain N residue 43 LYS Chi-restraints excluded: chain O residue 94 GLU Chi-restraints excluded: chain P residue 21 VAL Chi-restraints excluded: chain P residue 46 ILE Chi-restraints excluded: chain P residue 73 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 169 random chunks: chunk 37 optimal weight: 2.9990 chunk 151 optimal weight: 0.8980 chunk 55 optimal weight: 0.9980 chunk 40 optimal weight: 1.9990 chunk 157 optimal weight: 0.7980 chunk 48 optimal weight: 0.2980 chunk 78 optimal weight: 9.9990 chunk 91 optimal weight: 30.0000 chunk 165 optimal weight: 0.7980 chunk 13 optimal weight: 0.9980 chunk 121 optimal weight: 0.0970 overall best weight: 0.5778 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... B 75 HIS B 93 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3969 r_free = 0.3969 target = 0.113871 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3473 r_free = 0.3473 target = 0.084496 restraints weight = 45510.920| |-----------------------------------------------------------------------------| r_work (start): 0.3434 rms_B_bonded: 1.55 r_work: 0.3226 rms_B_bonded: 3.39 restraints_weight: 0.5000 r_work: 0.3081 rms_B_bonded: 4.85 restraints_weight: 0.2500 r_work (final): 0.3081 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8583 moved from start: 0.2862 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.042 21584 Z= 0.139 Angle : 0.622 9.974 31309 Z= 0.368 Chirality : 0.043 0.225 3578 Planarity : 0.004 0.041 2225 Dihedral : 30.911 72.098 6859 Min Nonbonded Distance : 2.485 Molprobity Statistics. All-atom Clashscore : 8.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.90 % Favored : 99.10 % Rotamer: Outliers : 3.24 % Allowed : 17.73 % Favored : 79.03 % 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: 2.42 (0.23), residues: 1225 helix: 2.18 (0.17), residues: 938 sheet: None (None), residues: 0 loop : -0.33 (0.33), residues: 287 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG B 35 TYR 0.026 0.002 TYR N 80 PHE 0.011 0.001 PHE O 78 HIS 0.009 0.001 HIS D 106 Details of bonding type rmsd/Z covalent geometry : bond 0.00235 / 0.14 (21584) covalent geometry : angle 0.62181 / 0.37 (31309) hydrogen bonds : bond 0.03825 / 2.56 ( 1332) hydrogen bonds : angle 2.80826 / 2.03 ( 3329) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2450 Ramachandran restraints generated. 1225 Oldfield, 0 Emsley, 1225 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2450 Ramachandran restraints generated. 1225 Oldfield, 0 Emsley, 1225 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 267 residues out of total 1049 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 233 time to evaluate : 0.514 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 67 ARG cc_start: 0.8926 (ttm-80) cc_final: 0.8694 (ttm110) REVERT: B 92 ARG cc_start: 0.8722 (ttm-80) cc_final: 0.8487 (ttm-80) REVERT: C 57 TYR cc_start: 0.9152 (t80) cc_final: 0.8043 (t80) REVERT: C 61 GLU cc_start: 0.8276 (OUTLIER) cc_final: 0.7961 (mp0) REVERT: C 64 GLU cc_start: 0.8534 (OUTLIER) cc_final: 0.8242 (tp30) REVERT: C 73 ASN cc_start: 0.7772 (t0) cc_final: 0.7521 (t0) REVERT: F 92 ARG cc_start: 0.8928 (OUTLIER) cc_final: 0.8312 (ttm-80) REVERT: F 93 GLN cc_start: 0.8506 (OUTLIER) cc_final: 0.7428 (mp10) REVERT: H 43 LYS cc_start: 0.8773 (OUTLIER) cc_final: 0.8496 (ttmm) REVERT: H 73 GLU cc_start: 0.8743 (OUTLIER) cc_final: 0.8184 (tm-30) REVERT: K 79 LYS cc_start: 0.8620 (OUTLIER) cc_final: 0.7601 (tmtt) REVERT: K 90 MET cc_start: 0.8564 (mmm) cc_final: 0.8343 (mmm) REVERT: K 133 GLU cc_start: 0.6040 (OUTLIER) cc_final: 0.5421 (mp0) REVERT: M 90 ASP cc_start: 0.8211 (t0) cc_final: 0.7931 (t0) REVERT: N 102 GLU cc_start: 0.8212 (tp30) cc_final: 0.7958 (tp30) REVERT: O 90 MET cc_start: 0.8242 (mtp) cc_final: 0.8038 (mtp) outliers start: 34 outliers final: 11 residues processed: 242 average time/residue: 0.8707 time to fit residues: 229.6295 Evaluate side-chains 234 residues out of total 1049 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 215 time to evaluate : 0.507 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain C residue 61 GLU Chi-restraints excluded: chain C residue 64 GLU Chi-restraints excluded: chain C residue 75 LYS Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain D residue 84 SER Chi-restraints excluded: chain F residue 92 ARG Chi-restraints excluded: chain F residue 93 GLN Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain H residue 43 LYS Chi-restraints excluded: chain H residue 44 GLN Chi-restraints excluded: chain H residue 54 LYS Chi-restraints excluded: chain H residue 73 GLU Chi-restraints excluded: chain K residue 79 LYS Chi-restraints excluded: chain K residue 133 GLU Chi-restraints excluded: chain N residue 43 LYS Chi-restraints excluded: chain P residue 21 VAL Chi-restraints excluded: chain P residue 46 ILE Chi-restraints excluded: chain P residue 73 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 169 random chunks: chunk 80 optimal weight: 20.0000 chunk 159 optimal weight: 0.4980 chunk 114 optimal weight: 9.9990 chunk 125 optimal weight: 0.8980 chunk 138 optimal weight: 0.6980 chunk 70 optimal weight: 30.0000 chunk 74 optimal weight: 9.9990 chunk 3 optimal weight: 2.9990 chunk 71 optimal weight: 9.9990 chunk 8 optimal weight: 0.1980 chunk 157 optimal weight: 0.7980 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... B 93 GLN D 106 HIS G 104 GLN N 81 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3962 r_free = 0.3962 target = 0.113448 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.3475 r_free = 0.3475 target = 0.083932 restraints weight = 46911.875| |-----------------------------------------------------------------------------| r_work (start): 0.3427 rms_B_bonded: 1.71 r_work: 0.3208 rms_B_bonded: 3.68 restraints_weight: 0.5000 r_work (final): 0.3208 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8319 moved from start: 0.3011 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 21584 Z= 0.139 Angle : 0.606 10.709 31309 Z= 0.361 Chirality : 0.042 0.224 3578 Planarity : 0.004 0.062 2225 Dihedral : 30.797 72.106 6859 Min Nonbonded Distance : 2.483 Molprobity Statistics. All-atom Clashscore : 8.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.98 % Favored : 99.02 % Rotamer: Outliers : 2.96 % Allowed : 19.16 % Favored : 77.88 % 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 (0.23), residues: 1225 helix: 2.30 (0.16), residues: 938 sheet: None (None), residues: 0 loop : -0.28 (0.34), residues: 287 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.000 ARG P 78 TYR 0.017 0.002 TYR N 80 PHE 0.011 0.001 PHE O 78 HIS 0.006 0.001 HIS B 75 Details of bonding type rmsd/Z covalent geometry : bond 0.00240 / 0.14 (21584) covalent geometry : angle 0.60644 / 0.36 (31309) hydrogen bonds : bond 0.03711 / 2.48 ( 1332) hydrogen bonds : angle 2.78047 / 2.00 ( 3329) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2450 Ramachandran restraints generated. 1225 Oldfield, 0 Emsley, 1225 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2450 Ramachandran restraints generated. 1225 Oldfield, 0 Emsley, 1225 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 257 residues out of total 1049 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 226 time to evaluate : 0.535 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 59 GLU cc_start: 0.7342 (pm20) cc_final: 0.7141 (pm20) REVERT: B 67 ARG cc_start: 0.8772 (ttm-80) cc_final: 0.8493 (ttm110) REVERT: B 92 ARG cc_start: 0.8638 (ttm-80) cc_final: 0.8407 (ttm-80) REVERT: C 57 TYR cc_start: 0.8877 (t80) cc_final: 0.7628 (t80) REVERT: C 61 GLU cc_start: 0.8021 (OUTLIER) cc_final: 0.7548 (mp0) REVERT: C 73 ASN cc_start: 0.7634 (t0) cc_final: 0.7308 (t0) REVERT: C 102 ILE cc_start: 0.9300 (OUTLIER) cc_final: 0.8991 (mp) REVERT: D 110 GLU cc_start: 0.8213 (OUTLIER) cc_final: 0.7845 (tp30) REVERT: F 92 ARG cc_start: 0.8928 (OUTLIER) cc_final: 0.8335 (ttm-80) REVERT: F 93 GLN cc_start: 0.8478 (OUTLIER) cc_final: 0.7249 (mp10) REVERT: H 43 LYS cc_start: 0.8505 (OUTLIER) cc_final: 0.8276 (ttmm) REVERT: H 73 GLU cc_start: 0.8674 (OUTLIER) cc_final: 0.8057 (tm-30) REVERT: K 79 LYS cc_start: 0.8640 (OUTLIER) cc_final: 0.7440 (tmtt) REVERT: K 90 MET cc_start: 0.8626 (mmm) cc_final: 0.8397 (mmm) REVERT: M 61 GLU cc_start: 0.8528 (OUTLIER) cc_final: 0.8204 (tp30) REVERT: N 73 GLU cc_start: 0.8759 (mm-30) cc_final: 0.8350 (mm-30) REVERT: N 102 GLU cc_start: 0.8229 (tp30) cc_final: 0.7852 (tp30) REVERT: O 90 MET cc_start: 0.8108 (mtp) cc_final: 0.7817 (mtp) REVERT: P 52 GLU cc_start: 0.8218 (mp0) cc_final: 0.7980 (mp0) outliers start: 31 outliers final: 15 residues processed: 235 average time/residue: 0.8903 time to fit residues: 227.9486 Evaluate side-chains 241 residues out of total 1049 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 217 time to evaluate : 0.508 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain C residue 61 GLU Chi-restraints excluded: chain C residue 102 ILE Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain D residue 84 SER Chi-restraints excluded: chain D residue 109 SER Chi-restraints excluded: chain D residue 110 GLU Chi-restraints excluded: chain F residue 92 ARG Chi-restraints excluded: chain F residue 93 GLN Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain H residue 43 LYS Chi-restraints excluded: chain H residue 44 GLN Chi-restraints excluded: chain H residue 54 LYS Chi-restraints excluded: chain H residue 73 GLU Chi-restraints excluded: chain H residue 82 LYS Chi-restraints excluded: chain K residue 79 LYS Chi-restraints excluded: chain M residue 61 GLU Chi-restraints excluded: chain N residue 43 LYS Chi-restraints excluded: chain O residue 68 GLN Chi-restraints excluded: chain O residue 105 GLU Chi-restraints excluded: chain P residue 21 VAL Chi-restraints excluded: chain P residue 46 ILE Chi-restraints excluded: chain P residue 73 THR Chi-restraints excluded: chain P residue 96 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 169 random chunks: chunk 101 optimal weight: 9.9990 chunk 148 optimal weight: 3.9990 chunk 55 optimal weight: 0.8980 chunk 112 optimal weight: 10.0000 chunk 15 optimal weight: 2.9990 chunk 147 optimal weight: 0.9990 chunk 2 optimal weight: 1.9990 chunk 84 optimal weight: 10.0000 chunk 81 optimal weight: 20.0000 chunk 67 optimal weight: 1.9990 chunk 17 optimal weight: 0.9990 overall best weight: 1.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 125 GLN D 106 HIS G 104 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3946 r_free = 0.3946 target = 0.112357 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3437 r_free = 0.3437 target = 0.082661 restraints weight = 45499.277| |-----------------------------------------------------------------------------| r_work (start): 0.3406 rms_B_bonded: 1.54 r_work: 0.3195 rms_B_bonded: 3.35 restraints_weight: 0.5000 r_work: 0.3050 rms_B_bonded: 4.77 restraints_weight: 0.2500 r_work (final): 0.3050 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8618 moved from start: 0.3042 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 21584 Z= 0.179 Angle : 0.639 10.584 31309 Z= 0.373 Chirality : 0.043 0.229 3578 Planarity : 0.005 0.059 2225 Dihedral : 30.862 72.352 6859 Min Nonbonded Distance : 2.499 Molprobity Statistics. All-atom Clashscore : 7.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.31 % Favored : 98.69 % Rotamer: Outliers : 2.86 % Allowed : 19.45 % Favored : 77.69 % 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: 2.46 (0.23), residues: 1225 helix: 2.20 (0.16), residues: 937 sheet: None (None), residues: 0 loop : -0.28 (0.34), residues: 288 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG P 78 TYR 0.026 0.002 TYR B 88 PHE 0.014 0.001 PHE K 67 HIS 0.004 0.001 HIS L 75 Details of bonding type rmsd/Z covalent geometry : bond 0.00351 / 0.18 (21584) covalent geometry : angle 0.63889 / 0.37 (31309) hydrogen bonds : bond 0.04570 / 3.04 ( 1332) hydrogen bonds : angle 2.86617 / 2.06 ( 3329) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2450 Ramachandran restraints generated. 1225 Oldfield, 0 Emsley, 1225 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2450 Ramachandran restraints generated. 1225 Oldfield, 0 Emsley, 1225 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 259 residues out of total 1049 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 229 time to evaluate : 0.544 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 57 TYR cc_start: 0.9154 (t80) cc_final: 0.8111 (t80) REVERT: C 61 GLU cc_start: 0.8249 (OUTLIER) cc_final: 0.7773 (mp0) REVERT: C 73 ASN cc_start: 0.7947 (t0) cc_final: 0.7706 (t0) REVERT: C 102 ILE cc_start: 0.9512 (OUTLIER) cc_final: 0.9148 (mp) REVERT: D 110 GLU cc_start: 0.8430 (OUTLIER) cc_final: 0.8174 (tp30) REVERT: F 92 ARG cc_start: 0.8974 (OUTLIER) cc_final: 0.8355 (ttm-80) REVERT: F 93 GLN cc_start: 0.8496 (OUTLIER) cc_final: 0.7422 (mp10) REVERT: G 41 GLU cc_start: 0.8284 (pm20) cc_final: 0.7636 (pm20) REVERT: H 43 LYS cc_start: 0.8787 (OUTLIER) cc_final: 0.8460 (ttmm) REVERT: H 73 GLU cc_start: 0.8744 (OUTLIER) cc_final: 0.8188 (tm-30) REVERT: K 79 LYS cc_start: 0.8676 (OUTLIER) cc_final: 0.7675 (tmtt) REVERT: M 73 ASN cc_start: 0.8620 (t0) cc_final: 0.8305 (t0) REVERT: N 73 GLU cc_start: 0.8657 (mm-30) cc_final: 0.8385 (mm-30) REVERT: N 102 GLU cc_start: 0.8298 (tp30) cc_final: 0.8023 (tp30) outliers start: 30 outliers final: 14 residues processed: 237 average time/residue: 0.8610 time to fit residues: 222.3551 Evaluate side-chains 242 residues out of total 1049 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 220 time to evaluate : 0.630 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain C residue 61 GLU Chi-restraints excluded: chain C residue 102 ILE Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain D residue 84 SER Chi-restraints excluded: chain D residue 109 SER Chi-restraints excluded: chain D residue 110 GLU Chi-restraints excluded: chain F residue 92 ARG Chi-restraints excluded: chain F residue 93 GLN Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain H residue 43 LYS Chi-restraints excluded: chain H residue 54 LYS Chi-restraints excluded: chain H residue 73 GLU Chi-restraints excluded: chain H residue 82 LYS Chi-restraints excluded: chain K residue 79 LYS Chi-restraints excluded: chain N residue 43 LYS Chi-restraints excluded: chain O residue 68 GLN Chi-restraints excluded: chain O residue 87 SER Chi-restraints excluded: chain O residue 105 GLU Chi-restraints excluded: chain P residue 21 VAL Chi-restraints excluded: chain P residue 46 ILE Chi-restraints excluded: chain P residue 96 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 169 random chunks: chunk 154 optimal weight: 0.9980 chunk 89 optimal weight: 10.0000 chunk 53 optimal weight: 0.7980 chunk 79 optimal weight: 30.0000 chunk 93 optimal weight: 50.0000 chunk 2 optimal weight: 0.9980 chunk 135 optimal weight: 0.9990 chunk 48 optimal weight: 0.8980 chunk 35 optimal weight: 0.7980 chunk 157 optimal weight: 0.7980 chunk 127 optimal weight: 0.3980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... D 106 HIS G 104 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3954 r_free = 0.3954 target = 0.112954 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3449 r_free = 0.3449 target = 0.083514 restraints weight = 45336.571| |-----------------------------------------------------------------------------| r_work (start): 0.3414 rms_B_bonded: 1.54 r_work: 0.3204 rms_B_bonded: 3.31 restraints_weight: 0.5000 r_work: 0.3059 rms_B_bonded: 4.73 restraints_weight: 0.2500 r_work (final): 0.3059 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8598 moved from start: 0.3082 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 21584 Z= 0.152 Angle : 0.643 13.356 31309 Z= 0.373 Chirality : 0.043 0.227 3578 Planarity : 0.005 0.063 2225 Dihedral : 30.864 72.343 6859 Min Nonbonded Distance : 2.527 Molprobity Statistics. All-atom Clashscore : 7.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.39 % Favored : 98.61 % Rotamer: Outliers : 2.67 % Allowed : 20.02 % Favored : 77.31 % 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: 2.51 (0.23), residues: 1225 helix: 2.24 (0.16), residues: 937 sheet: None (None), residues: 0 loop : -0.25 (0.34), residues: 288 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG P 78 TYR 0.043 0.002 TYR B 88 PHE 0.013 0.001 PHE K 67 HIS 0.005 0.001 HIS D 106 Details of bonding type rmsd/Z covalent geometry : bond 0.00284 / 0.15 (21584) covalent geometry : angle 0.64268 / 0.37 (31309) hydrogen bonds : bond 0.04230 / 2.81 ( 1332) hydrogen bonds : angle 2.85839 / 2.05 ( 3329) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2450 Ramachandran restraints generated. 1225 Oldfield, 0 Emsley, 1225 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2450 Ramachandran restraints generated. 1225 Oldfield, 0 Emsley, 1225 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 253 residues out of total 1049 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 225 time to evaluate : 0.477 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 57 TYR cc_start: 0.9144 (t80) cc_final: 0.8102 (t80) REVERT: C 61 GLU cc_start: 0.8272 (OUTLIER) cc_final: 0.7977 (mp0) REVERT: C 73 ASN cc_start: 0.7920 (t0) cc_final: 0.7665 (t0) REVERT: C 102 ILE cc_start: 0.9500 (OUTLIER) cc_final: 0.9143 (mp) REVERT: D 110 GLU cc_start: 0.8436 (OUTLIER) cc_final: 0.8163 (tp30) REVERT: F 92 ARG cc_start: 0.8970 (OUTLIER) cc_final: 0.8355 (ttm-80) REVERT: F 93 GLN cc_start: 0.8502 (OUTLIER) cc_final: 0.7412 (mp10) REVERT: G 41 GLU cc_start: 0.8213 (pm20) cc_final: 0.7582 (pm20) REVERT: H 43 LYS cc_start: 0.8769 (OUTLIER) cc_final: 0.8445 (ttmm) REVERT: H 73 GLU cc_start: 0.8752 (OUTLIER) cc_final: 0.8184 (tm-30) REVERT: K 79 LYS cc_start: 0.8653 (OUTLIER) cc_final: 0.7614 (tmtt) REVERT: L 52 GLU cc_start: 0.7829 (mp0) cc_final: 0.7532 (mp0) REVERT: M 73 ASN cc_start: 0.8612 (t0) cc_final: 0.8166 (t0) REVERT: N 73 GLU cc_start: 0.8671 (mm-30) cc_final: 0.8392 (mm-30) REVERT: N 102 GLU cc_start: 0.8309 (tp30) cc_final: 0.8022 (tp30) REVERT: O 90 MET cc_start: 0.8138 (OUTLIER) cc_final: 0.7411 (mtp) REVERT: O 94 GLU cc_start: 0.8300 (OUTLIER) cc_final: 0.7663 (mp0) outliers start: 28 outliers final: 14 residues processed: 232 average time/residue: 0.8960 time to fit residues: 226.2059 Evaluate side-chains 245 residues out of total 1049 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 221 time to evaluate : 0.366 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain C residue 61 GLU Chi-restraints excluded: chain C residue 75 LYS Chi-restraints excluded: chain C residue 102 ILE Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain D residue 84 SER Chi-restraints excluded: chain D residue 109 SER Chi-restraints excluded: chain D residue 110 GLU Chi-restraints excluded: chain F residue 92 ARG Chi-restraints excluded: chain F residue 93 GLN Chi-restraints excluded: chain G residue 55 LEU Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain H residue 43 LYS Chi-restraints excluded: chain H residue 54 LYS Chi-restraints excluded: chain H residue 73 GLU Chi-restraints excluded: chain K residue 79 LYS Chi-restraints excluded: chain N residue 43 LYS Chi-restraints excluded: chain O residue 68 GLN Chi-restraints excluded: chain O residue 90 MET Chi-restraints excluded: chain O residue 94 GLU Chi-restraints excluded: chain O residue 105 GLU Chi-restraints excluded: chain P residue 21 VAL Chi-restraints excluded: chain P residue 46 ILE Chi-restraints excluded: chain P residue 96 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 169 random chunks: chunk 55 optimal weight: 2.9990 chunk 113 optimal weight: 9.9990 chunk 73 optimal weight: 10.0000 chunk 117 optimal weight: 20.0000 chunk 65 optimal weight: 0.9990 chunk 5 optimal weight: 2.9990 chunk 45 optimal weight: 0.0870 chunk 18 optimal weight: 0.2980 chunk 52 optimal weight: 0.0670 chunk 142 optimal weight: 7.9990 chunk 146 optimal weight: 0.9990 overall best weight: 0.4900 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... D 106 HIS G 104 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3958 r_free = 0.3958 target = 0.113184 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3456 r_free = 0.3456 target = 0.083568 restraints weight = 45766.672| |-----------------------------------------------------------------------------| r_work (start): 0.3419 rms_B_bonded: 1.57 r_work: 0.3206 rms_B_bonded: 3.45 restraints_weight: 0.5000 r_work: 0.3060 rms_B_bonded: 4.88 restraints_weight: 0.2500 r_work (final): 0.3060 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8603 moved from start: 0.3087 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 21584 Z= 0.143 Angle : 0.637 12.514 31309 Z= 0.372 Chirality : 0.043 0.224 3578 Planarity : 0.005 0.064 2225 Dihedral : 30.849 72.317 6859 Min Nonbonded Distance : 2.445 Molprobity Statistics. All-atom Clashscore : 7.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.31 % Favored : 98.69 % Rotamer: Outliers : 2.67 % Allowed : 20.31 % Favored : 77.03 % 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: 2.55 (0.23), residues: 1225 helix: 2.26 (0.16), residues: 937 sheet: None (None), residues: 0 loop : -0.20 (0.34), residues: 288 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.000 ARG P 78 TYR 0.060 0.002 TYR B 88 PHE 0.011 0.001 PHE K 67 HIS 0.005 0.001 HIS D 106 Details of bonding type rmsd/Z covalent geometry : bond 0.00257 / 0.14 (21584) covalent geometry : angle 0.63722 / 0.37 (31309) hydrogen bonds : bond 0.04029 / 2.68 ( 1332) hydrogen bonds : angle 2.84348 / 2.04 ( 3329) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2450 Ramachandran restraints generated. 1225 Oldfield, 0 Emsley, 1225 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2450 Ramachandran restraints generated. 1225 Oldfield, 0 Emsley, 1225 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 251 residues out of total 1049 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 223 time to evaluate : 0.544 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 57 TYR cc_start: 0.9150 (t80) cc_final: 0.8074 (t80) REVERT: C 61 GLU cc_start: 0.8268 (OUTLIER) cc_final: 0.7978 (mp0) REVERT: C 73 ASN cc_start: 0.7907 (t0) cc_final: 0.7655 (t0) REVERT: C 102 ILE cc_start: 0.9498 (OUTLIER) cc_final: 0.9136 (mp) REVERT: D 110 GLU cc_start: 0.8441 (OUTLIER) cc_final: 0.8166 (tp30) REVERT: F 92 ARG cc_start: 0.8964 (OUTLIER) cc_final: 0.8351 (ttm-80) REVERT: F 93 GLN cc_start: 0.8496 (OUTLIER) cc_final: 0.7407 (mp10) REVERT: G 41 GLU cc_start: 0.8200 (pm20) cc_final: 0.7573 (pm20) REVERT: G 104 GLN cc_start: 0.8672 (OUTLIER) cc_final: 0.8445 (mt0) REVERT: H 43 LYS cc_start: 0.8762 (OUTLIER) cc_final: 0.8458 (ttmm) REVERT: H 73 GLU cc_start: 0.8750 (OUTLIER) cc_final: 0.8184 (tm-30) REVERT: K 79 LYS cc_start: 0.8651 (OUTLIER) cc_final: 0.7612 (tmtt) REVERT: L 24 ASP cc_start: 0.7300 (p0) cc_final: 0.6545 (p0) REVERT: L 52 GLU cc_start: 0.7854 (mp0) cc_final: 0.7576 (mp0) REVERT: N 73 GLU cc_start: 0.8675 (mm-30) cc_final: 0.8401 (mm-30) REVERT: N 102 GLU cc_start: 0.8304 (tp30) cc_final: 0.8013 (tp30) REVERT: O 90 MET cc_start: 0.8152 (mtp) cc_final: 0.7387 (mtp) REVERT: O 94 GLU cc_start: 0.8296 (OUTLIER) cc_final: 0.7619 (mp0) REVERT: P 52 GLU cc_start: 0.8278 (mp0) cc_final: 0.8060 (mp0) outliers start: 28 outliers final: 16 residues processed: 232 average time/residue: 0.8606 time to fit residues: 217.4032 Evaluate side-chains 243 residues out of total 1049 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 217 time to evaluate : 0.499 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain C residue 61 GLU Chi-restraints excluded: chain C residue 75 LYS Chi-restraints excluded: chain C residue 102 ILE Chi-restraints excluded: chain C residue 114 VAL Chi-restraints excluded: chain D residue 84 SER Chi-restraints excluded: chain D residue 109 SER Chi-restraints excluded: chain D residue 110 GLU Chi-restraints excluded: chain F residue 92 ARG Chi-restraints excluded: chain F residue 93 GLN Chi-restraints excluded: chain G residue 55 LEU Chi-restraints excluded: chain G residue 101 THR Chi-restraints excluded: chain G residue 104 GLN Chi-restraints excluded: chain H residue 43 LYS Chi-restraints excluded: chain H residue 54 LYS Chi-restraints excluded: chain H residue 73 GLU Chi-restraints excluded: chain H residue 82 LYS Chi-restraints excluded: chain K residue 61 LEU Chi-restraints excluded: chain K residue 79 LYS Chi-restraints excluded: chain N residue 43 LYS Chi-restraints excluded: chain O residue 68 GLN Chi-restraints excluded: chain O residue 94 GLU Chi-restraints excluded: chain O residue 105 GLU Chi-restraints excluded: chain P residue 21 VAL Chi-restraints excluded: chain P residue 46 ILE Chi-restraints excluded: chain P residue 96 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 169 random chunks: chunk 50 optimal weight: 2.9990 chunk 0 optimal weight: 10.0000 chunk 78 optimal weight: 9.9990 chunk 165 optimal weight: 0.9980 chunk 12 optimal weight: 3.9990 chunk 156 optimal weight: 0.9980 chunk 67 optimal weight: 0.5980 chunk 34 optimal weight: 5.9990 chunk 116 optimal weight: 10.0000 chunk 17 optimal weight: 0.8980 chunk 168 optimal weight: 1.9990 overall best weight: 1.0982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... D 106 HIS L 25 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3956 r_free = 0.3956 target = 0.113004 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3449 r_free = 0.3449 target = 0.083171 restraints weight = 45186.161| |-----------------------------------------------------------------------------| r_work (start): 0.3418 rms_B_bonded: 1.57 r_work: 0.3205 rms_B_bonded: 3.40 restraints_weight: 0.5000 r_work: 0.3060 rms_B_bonded: 4.86 restraints_weight: 0.2500 r_work (final): 0.3060 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8602 moved from start: 0.3103 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.250 21584 Z= 0.217 Angle : 0.776 59.154 31309 Z= 0.462 Chirality : 0.044 0.376 3578 Planarity : 0.004 0.060 2225 Dihedral : 30.846 72.311 6859 Min Nonbonded Distance : 2.295 Molprobity Statistics. All-atom Clashscore : 8.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.31 % Favored : 98.69 % Rotamer: Outliers : 2.48 % Allowed : 20.40 % Favored : 77.12 % Cbeta Deviations : 0.08 % 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: 2.56 (0.23), residues: 1225 helix: 2.26 (0.16), residues: 937 sheet: None (None), residues: 0 loop : -0.19 (0.34), residues: 288 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG P 78 TYR 0.048 0.002 TYR B 88 PHE 0.011 0.001 PHE K 67 HIS 0.004 0.001 HIS D 106 Details of bonding type rmsd/Z covalent geometry : bond 0.00396 / 0.22 (21584) covalent geometry : angle 0.77632 / 0.46 (31309) hydrogen bonds : bond 0.04055 / 2.69 ( 1332) hydrogen bonds : angle 2.84368 / 2.04 ( 3329) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8509.93 seconds wall clock time: 144 minutes 52.40 seconds (8692.40 seconds total)