Starting phenix.real_space_refine on Wed Sep 25 12:45:47 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8vrw_43488/09_2024/8vrw_43488.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8vrw_43488/09_2024/8vrw_43488.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.03 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8vrw_43488/09_2024/8vrw_43488.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8vrw_43488/09_2024/8vrw_43488.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8vrw_43488/09_2024/8vrw_43488.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8vrw_43488/09_2024/8vrw_43488.cif" } resolution = 3.03 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.021 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: 4 Type Number sf(0) Gaussians S 45 5.16 5 C 6663 2.51 5 N 1782 2.21 5 O 1923 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 6 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 10413 Number of models: 1 Model: "" Number of chains: 3 Chain: "A" Number of atoms: 1478 Number of conformers: 1 Conformer: "" Number of residues, atoms: 180, 1478 Classifications: {'peptide': 180} Link IDs: {'PCIS': 2, 'PTRANS': 11, 'TRANS': 166} Chain: "B" Number of atoms: 1548 Number of conformers: 1 Conformer: "" Number of residues, atoms: 188, 1548 Classifications: {'peptide': 188} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 177} Chain: "C" Number of atoms: 445 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 445 Classifications: {'peptide': 56} Link IDs: {'PTRANS': 5, 'TRANS': 50} Restraints were copied for chains: E, H, F, I, D, G Time building chain proxies: 6.23, per 1000 atoms: 0.60 Number of scatterers: 10413 At special positions: 0 Unit cell: (101.868, 101.215, 106.439, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 45 16.00 O 1923 8.00 N 1782 7.00 C 6663 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS A 107 " - pdb=" SG CYS A 163 " distance=2.03 Simple disulfide: pdb=" SG CYS B 15 " - pdb=" SG CYS B 79 " distance=2.03 Simple disulfide: pdb=" SG CYS B 117 " - pdb=" SG CYS B 173 " distance=2.03 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: 2.58 Conformation dependent library (CDL) restraints added in 1.1 seconds 2508 Ramachandran restraints generated. 1254 Oldfield, 0 Emsley, 1254 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2424 Finding SS restraints... Secondary structure from input PDB file: 18 helices and 18 sheets defined 23.8% alpha, 30.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.31 Creating SS restraints... Processing helix chain 'A' and resid 45 through 50 removed outlier: 4.033A pdb=" N GLY A 49 " --> pdb=" O LEU A 45 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ARG A 50 " --> pdb=" O GLU A 46 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 45 through 50' Processing helix chain 'A' and resid 55 through 77 removed outlier: 3.931A pdb=" N ALA A 59 " --> pdb=" O GLU A 55 " (cutoff:3.500A) Processing helix chain 'B' and resid 54 through 64 removed outlier: 3.868A pdb=" N GLN B 64 " --> pdb=" O TYR B 60 " (cutoff:3.500A) Processing helix chain 'B' and resid 64 through 78 removed outlier: 3.923A pdb=" N VAL B 75 " --> pdb=" O ALA B 71 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N ASP B 76 " --> pdb=" O ARG B 72 " (cutoff:3.500A) Processing helix chain 'B' and resid 78 through 88 removed outlier: 4.472A pdb=" N SER B 88 " --> pdb=" O GLY B 84 " (cutoff:3.500A) Processing helix chain 'C' and resid 62 through 96 removed outlier: 3.600A pdb=" N GLN C 73 " --> pdb=" O TYR C 69 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LYS C 80 " --> pdb=" O GLY C 76 " (cutoff:3.500A) Processing helix chain 'D' and resid 45 through 50 removed outlier: 4.033A pdb=" N GLY D 49 " --> pdb=" O LEU D 45 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ARG D 50 " --> pdb=" O GLU D 46 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 45 through 50' Processing helix chain 'D' and resid 55 through 77 removed outlier: 3.931A pdb=" N ALA D 59 " --> pdb=" O GLU D 55 " (cutoff:3.500A) Processing helix chain 'E' and resid 54 through 64 removed outlier: 3.868A pdb=" N GLN E 64 " --> pdb=" O TYR E 60 " (cutoff:3.500A) Processing helix chain 'E' and resid 64 through 78 removed outlier: 3.923A pdb=" N VAL E 75 " --> pdb=" O ALA E 71 " (cutoff:3.500A) removed outlier: 4.938A pdb=" N ASP E 76 " --> pdb=" O ARG E 72 " (cutoff:3.500A) Processing helix chain 'E' and resid 78 through 88 removed outlier: 4.472A pdb=" N SER E 88 " --> pdb=" O GLY E 84 " (cutoff:3.500A) Processing helix chain 'F' and resid 62 through 96 removed outlier: 3.600A pdb=" N GLN F 73 " --> pdb=" O TYR F 69 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LYS F 80 " --> pdb=" O GLY F 76 " (cutoff:3.500A) Processing helix chain 'G' and resid 45 through 50 removed outlier: 4.033A pdb=" N GLY G 49 " --> pdb=" O LEU G 45 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ARG G 50 " --> pdb=" O GLU G 46 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 45 through 50' Processing helix chain 'G' and resid 55 through 77 removed outlier: 3.931A pdb=" N ALA G 59 " --> pdb=" O GLU G 55 " (cutoff:3.500A) Processing helix chain 'H' and resid 54 through 64 removed outlier: 3.869A pdb=" N GLN H 64 " --> pdb=" O TYR H 60 " (cutoff:3.500A) Processing helix chain 'H' and resid 64 through 78 removed outlier: 3.923A pdb=" N VAL H 75 " --> pdb=" O ALA H 71 " (cutoff:3.500A) removed outlier: 4.938A pdb=" N ASP H 76 " --> pdb=" O ARG H 72 " (cutoff:3.500A) Processing helix chain 'H' and resid 78 through 88 removed outlier: 4.473A pdb=" N SER H 88 " --> pdb=" O GLY H 84 " (cutoff:3.500A) Processing helix chain 'I' and resid 62 through 96 removed outlier: 3.600A pdb=" N GLN I 73 " --> pdb=" O TYR I 69 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LYS I 80 " --> pdb=" O GLY I 76 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 14 through 15 removed outlier: 3.596A pdb=" N ARG B 13 " --> pdb=" O GLN A 9 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N PHE A 24 " --> pdb=" O ILE A 31 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU A 40 " --> pdb=" O ASP A 35 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 14 through 15 removed outlier: 3.599A pdb=" N ARG B 23 " --> pdb=" O PHE B 18 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N VAL B 38 " --> pdb=" O TYR B 30 " (cutoff:3.500A) removed outlier: 5.347A pdb=" N TYR B 32 " --> pdb=" O GLU B 36 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N GLU B 36 " --> pdb=" O TYR B 32 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 88 through 93 removed outlier: 6.225A pdb=" N PHE A 145 " --> pdb=" O LYS A 111 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 126 through 128 removed outlier: 4.504A pdb=" N TRP A 121 " --> pdb=" O VAL A 128 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N LYS A 176 " --> pdb=" O CYS A 163 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 99 through 104 removed outlier: 3.726A pdb=" N VAL B 159 " --> pdb=" O CYS B 117 " (cutoff:3.500A) removed outlier: 5.994A pdb=" N PHE B 155 " --> pdb=" O GLY B 121 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL B 143 " --> pdb=" O MET B 160 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 136 through 138 removed outlier: 4.427A pdb=" N TRP B 131 " --> pdb=" O GLU B 138 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ARG B 130 " --> pdb=" O GLN B 174 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'D' and resid 14 through 15 removed outlier: 3.597A pdb=" N ARG E 13 " --> pdb=" O GLN D 9 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N PHE D 24 " --> pdb=" O ILE D 31 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU D 40 " --> pdb=" O ASP D 35 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'D' and resid 14 through 15 removed outlier: 3.599A pdb=" N ARG E 23 " --> pdb=" O PHE E 18 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N VAL E 38 " --> pdb=" O TYR E 30 " (cutoff:3.500A) removed outlier: 5.347A pdb=" N TYR E 32 " --> pdb=" O GLU E 36 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N GLU E 36 " --> pdb=" O TYR E 32 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'D' and resid 88 through 93 removed outlier: 6.225A pdb=" N PHE D 145 " --> pdb=" O LYS D 111 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'D' and resid 126 through 128 removed outlier: 4.504A pdb=" N TRP D 121 " --> pdb=" O VAL D 128 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N LYS D 176 " --> pdb=" O CYS D 163 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'E' and resid 99 through 104 removed outlier: 3.726A pdb=" N VAL E 159 " --> pdb=" O CYS E 117 " (cutoff:3.500A) removed outlier: 5.995A pdb=" N PHE E 155 " --> pdb=" O GLY E 121 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL E 143 " --> pdb=" O MET E 160 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'E' and resid 136 through 138 removed outlier: 4.428A pdb=" N TRP E 131 " --> pdb=" O GLU E 138 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ARG E 130 " --> pdb=" O GLN E 174 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'G' and resid 14 through 15 removed outlier: 3.597A pdb=" N ARG H 13 " --> pdb=" O GLN G 9 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N PHE G 24 " --> pdb=" O ILE G 31 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU G 40 " --> pdb=" O ASP G 35 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'G' and resid 14 through 15 removed outlier: 3.599A pdb=" N ARG H 23 " --> pdb=" O PHE H 18 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N VAL H 38 " --> pdb=" O TYR H 30 " (cutoff:3.500A) removed outlier: 5.347A pdb=" N TYR H 32 " --> pdb=" O GLU H 36 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N GLU H 36 " --> pdb=" O TYR H 32 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'G' and resid 88 through 93 removed outlier: 6.225A pdb=" N PHE G 145 " --> pdb=" O LYS G 111 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'G' and resid 126 through 128 removed outlier: 4.505A pdb=" N TRP G 121 " --> pdb=" O VAL G 128 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N LYS G 176 " --> pdb=" O CYS G 163 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'H' and resid 99 through 104 removed outlier: 3.726A pdb=" N VAL H 159 " --> pdb=" O CYS H 117 " (cutoff:3.500A) removed outlier: 5.994A pdb=" N PHE H 155 " --> pdb=" O GLY H 121 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N VAL H 143 " --> pdb=" O MET H 160 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'H' and resid 136 through 138 removed outlier: 4.427A pdb=" N TRP H 131 " --> pdb=" O GLU H 138 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ARG H 130 " --> pdb=" O GLN H 174 " (cutoff:3.500A) 459 hydrogen bonds defined for protein. 1233 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: 2.88 Time building geometry restraints manager: 2.97 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 2958 1.33 - 1.45: 1959 1.45 - 1.57: 5709 1.57 - 1.70: 0 1.70 - 1.82: 72 Bond restraints: 10698 Sorted by residual: bond pdb=" N VAL A 97 " pdb=" CA VAL A 97 " ideal model delta sigma weight residual 1.459 1.495 -0.036 1.25e-02 6.40e+03 8.46e+00 bond pdb=" N VAL D 97 " pdb=" CA VAL D 97 " ideal model delta sigma weight residual 1.459 1.495 -0.036 1.25e-02 6.40e+03 8.42e+00 bond pdb=" N VAL G 97 " pdb=" CA VAL G 97 " ideal model delta sigma weight residual 1.459 1.495 -0.036 1.25e-02 6.40e+03 8.36e+00 bond pdb=" N ASN A 103 " pdb=" CA ASN A 103 " ideal model delta sigma weight residual 1.454 1.490 -0.036 1.29e-02 6.01e+03 7.71e+00 bond pdb=" N ASN G 103 " pdb=" CA ASN G 103 " ideal model delta sigma weight residual 1.454 1.490 -0.036 1.29e-02 6.01e+03 7.60e+00 ... (remaining 10693 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.25: 13853 1.25 - 2.49: 537 2.49 - 3.74: 122 3.74 - 4.99: 29 4.99 - 6.23: 6 Bond angle restraints: 14547 Sorted by residual: angle pdb=" O SER G 95 " pdb=" C SER G 95 " pdb=" N PRO G 96 " ideal model delta sigma weight residual 121.71 117.93 3.78 6.40e-01 2.44e+00 3.48e+01 angle pdb=" O SER D 95 " pdb=" C SER D 95 " pdb=" N PRO D 96 " ideal model delta sigma weight residual 121.71 117.95 3.76 6.40e-01 2.44e+00 3.45e+01 angle pdb=" O SER A 95 " pdb=" C SER A 95 " pdb=" N PRO A 96 " ideal model delta sigma weight residual 121.71 117.99 3.72 6.40e-01 2.44e+00 3.38e+01 angle pdb=" CA SER G 95 " pdb=" C SER G 95 " pdb=" N PRO G 96 " ideal model delta sigma weight residual 117.71 121.61 -3.90 9.20e-01 1.18e+00 1.80e+01 angle pdb=" CA SER D 95 " pdb=" C SER D 95 " pdb=" N PRO D 96 " ideal model delta sigma weight residual 117.71 121.59 -3.88 9.20e-01 1.18e+00 1.77e+01 ... (remaining 14542 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.78: 5957 15.78 - 31.56: 346 31.56 - 47.34: 63 47.34 - 63.12: 12 63.12 - 78.89: 9 Dihedral angle restraints: 6387 sinusoidal: 2658 harmonic: 3729 Sorted by residual: dihedral pdb=" CD ARG G 50 " pdb=" NE ARG G 50 " pdb=" CZ ARG G 50 " pdb=" NH1 ARG G 50 " ideal model delta sinusoidal sigma weight residual 0.00 66.71 -66.71 1 1.00e+01 1.00e-02 5.80e+01 dihedral pdb=" CD ARG A 50 " pdb=" NE ARG A 50 " pdb=" CZ ARG A 50 " pdb=" NH1 ARG A 50 " ideal model delta sinusoidal sigma weight residual 0.00 66.69 -66.69 1 1.00e+01 1.00e-02 5.80e+01 dihedral pdb=" CD ARG D 50 " pdb=" NE ARG D 50 " pdb=" CZ ARG D 50 " pdb=" NH1 ARG D 50 " ideal model delta sinusoidal sigma weight residual 0.00 66.68 -66.68 1 1.00e+01 1.00e-02 5.80e+01 ... (remaining 6384 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.052: 1282 0.052 - 0.105: 223 0.105 - 0.157: 52 0.157 - 0.209: 9 0.209 - 0.262: 3 Chirality restraints: 1569 Sorted by residual: chirality pdb=" CA VAL D 132 " pdb=" N VAL D 132 " pdb=" C VAL D 132 " pdb=" CB VAL D 132 " both_signs ideal model delta sigma weight residual False 2.44 2.70 -0.26 2.00e-01 2.50e+01 1.71e+00 chirality pdb=" CA VAL A 132 " pdb=" N VAL A 132 " pdb=" C VAL A 132 " pdb=" CB VAL A 132 " both_signs ideal model delta sigma weight residual False 2.44 2.70 -0.26 2.00e-01 2.50e+01 1.70e+00 chirality pdb=" CA VAL G 132 " pdb=" N VAL G 132 " pdb=" C VAL G 132 " pdb=" CB VAL G 132 " both_signs ideal model delta sigma weight residual False 2.44 2.70 -0.26 2.00e-01 2.50e+01 1.68e+00 ... (remaining 1566 not shown) Planarity restraints: 1899 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG A 50 " -1.012 9.50e-02 1.11e+02 4.53e-01 1.24e+02 pdb=" NE ARG A 50 " 0.060 2.00e-02 2.50e+03 pdb=" CZ ARG A 50 " 0.014 2.00e-02 2.50e+03 pdb=" NH1 ARG A 50 " -0.005 2.00e-02 2.50e+03 pdb=" NH2 ARG A 50 " -0.024 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG G 50 " 1.012 9.50e-02 1.11e+02 4.53e-01 1.24e+02 pdb=" NE ARG G 50 " -0.060 2.00e-02 2.50e+03 pdb=" CZ ARG G 50 " -0.013 2.00e-02 2.50e+03 pdb=" NH1 ARG G 50 " 0.005 2.00e-02 2.50e+03 pdb=" NH2 ARG G 50 " 0.024 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG D 50 " -1.011 9.50e-02 1.11e+02 4.53e-01 1.24e+02 pdb=" NE ARG D 50 " 0.060 2.00e-02 2.50e+03 pdb=" CZ ARG D 50 " 0.014 2.00e-02 2.50e+03 pdb=" NH1 ARG D 50 " -0.005 2.00e-02 2.50e+03 pdb=" NH2 ARG D 50 " -0.024 2.00e-02 2.50e+03 ... (remaining 1896 not shown) Histogram of nonbonded interaction distances: 2.03 - 2.60: 103 2.60 - 3.18: 8797 3.18 - 3.75: 16139 3.75 - 4.33: 22562 4.33 - 4.90: 37492 Nonbonded interactions: 85093 Sorted by model distance: nonbonded pdb=" SG CYS D 107 " pdb=" SG CYS D 163 " model vdw 2.030 3.760 nonbonded pdb=" SG CYS E 15 " pdb=" SG CYS E 79 " model vdw 2.030 3.760 nonbonded pdb=" SG CYS H 15 " pdb=" SG CYS H 79 " model vdw 2.031 3.760 nonbonded pdb=" SG CYS G 107 " pdb=" SG CYS G 163 " model vdw 2.031 3.760 nonbonded pdb=" SG CYS H 117 " pdb=" SG CYS H 173 " model vdw 2.033 3.760 ... (remaining 85088 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 'D' selection = chain 'G' } ncs_group { reference = chain 'B' selection = chain 'E' selection = chain 'H' } ncs_group { reference = chain 'C' selection = chain 'F' selection = chain 'I' } 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: 7.580 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.630 Check model and map are aligned: 0.090 Set scattering table: 0.110 Process input model: 26.050 Find NCS groups from input model: 0.330 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.640 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 37.480 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6258 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 10698 Z= 0.245 Angle : 0.597 6.233 14547 Z= 0.382 Chirality : 0.047 0.262 1569 Planarity : 0.023 0.453 1899 Dihedral : 10.401 78.894 3954 Min Nonbonded Distance : 2.030 Molprobity Statistics. All-atom Clashscore : 18.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.31 % Favored : 95.69 % Rotamer: Outliers : 0.52 % Allowed : 5.21 % Favored : 94.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.71 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.34 (0.25), residues: 1254 helix: 1.15 (0.31), residues: 294 sheet: -1.23 (0.31), residues: 315 loop : -1.70 (0.26), residues: 645 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 61 HIS 0.006 0.001 HIS D 143 PHE 0.012 0.002 PHE H 17 TYR 0.004 0.001 TYR E 102 ARG 0.003 0.000 ARG A 140 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2508 Ramachandran restraints generated. 1254 Oldfield, 0 Emsley, 1254 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2508 Ramachandran restraints generated. 1254 Oldfield, 0 Emsley, 1254 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 214 residues out of total 1152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 208 time to evaluate : 1.195 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 18 PHE cc_start: 0.5973 (m-80) cc_final: 0.5572 (m-80) REVERT: G 30 GLU cc_start: 0.6842 (tt0) cc_final: 0.6642 (tt0) outliers start: 6 outliers final: 6 residues processed: 214 average time/residue: 0.2054 time to fit residues: 63.2233 Evaluate side-chains 199 residues out of total 1152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 193 time to evaluate : 1.119 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 PHE Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain D residue 51 PHE Chi-restraints excluded: chain D residue 97 VAL Chi-restraints excluded: chain G residue 51 PHE Chi-restraints excluded: chain G residue 97 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 123 random chunks: chunk 103 optimal weight: 1.9990 chunk 93 optimal weight: 1.9990 chunk 51 optimal weight: 1.9990 chunk 31 optimal weight: 9.9990 chunk 62 optimal weight: 2.9990 chunk 49 optimal weight: 0.4980 chunk 96 optimal weight: 0.5980 chunk 37 optimal weight: 0.8980 chunk 58 optimal weight: 1.9990 chunk 71 optimal weight: 1.9990 chunk 111 optimal weight: 5.9990 overall best weight: 1.1984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 87 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6545 moved from start: 0.2871 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.079 10698 Z= 0.433 Angle : 0.755 15.742 14547 Z= 0.391 Chirality : 0.049 0.169 1569 Planarity : 0.008 0.078 1899 Dihedral : 5.844 56.195 1395 Min Nonbonded Distance : 2.527 Molprobity Statistics. All-atom Clashscore : 16.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.14 % Favored : 93.86 % Rotamer: Outliers : 3.04 % Allowed : 9.29 % Favored : 87.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.71 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.40 (0.24), residues: 1254 helix: 1.12 (0.31), residues: 285 sheet: -1.04 (0.28), residues: 336 loop : -1.86 (0.25), residues: 633 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.003 TRP H 61 HIS 0.015 0.002 HIS A 143 PHE 0.037 0.003 PHE E 31 TYR 0.016 0.002 TYR B 32 ARG 0.004 0.001 ARG A 50 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2508 Ramachandran restraints generated. 1254 Oldfield, 0 Emsley, 1254 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2508 Ramachandran restraints generated. 1254 Oldfield, 0 Emsley, 1254 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 211 residues out of total 1152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 176 time to evaluate : 1.320 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 38 VAL cc_start: 0.7910 (m) cc_final: 0.7590 (t) REVERT: C 115 MET cc_start: 0.4597 (mtp) cc_final: 0.4344 (mtp) REVERT: H 67 ILE cc_start: 0.5651 (tp) cc_final: 0.5128 (tp) outliers start: 35 outliers final: 17 residues processed: 195 average time/residue: 0.1804 time to fit residues: 53.4209 Evaluate side-chains 187 residues out of total 1152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 170 time to evaluate : 1.188 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 ASP Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 160 VAL Chi-restraints excluded: chain B residue 17 PHE Chi-restraints excluded: chain B residue 100 THR Chi-restraints excluded: chain D residue 144 LEU Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain E residue 17 PHE Chi-restraints excluded: chain E residue 100 THR Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 113 THR Chi-restraints excluded: chain G residue 160 VAL Chi-restraints excluded: chain H residue 17 PHE Chi-restraints excluded: chain H residue 38 VAL Chi-restraints excluded: chain H residue 95 VAL Chi-restraints excluded: chain H residue 127 ILE Chi-restraints excluded: chain I residue 109 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 123 random chunks: chunk 62 optimal weight: 0.5980 chunk 34 optimal weight: 5.9990 chunk 92 optimal weight: 0.6980 chunk 76 optimal weight: 3.9990 chunk 30 optimal weight: 1.9990 chunk 111 optimal weight: 6.9990 chunk 120 optimal weight: 0.8980 chunk 99 optimal weight: 0.8980 chunk 110 optimal weight: 0.9980 chunk 38 optimal weight: 0.6980 chunk 89 optimal weight: 3.9990 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 70 GLN ** E 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 89 GLN I 87 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6526 moved from start: 0.3333 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.057 10698 Z= 0.295 Angle : 0.638 14.397 14547 Z= 0.328 Chirality : 0.045 0.137 1569 Planarity : 0.007 0.071 1899 Dihedral : 4.846 25.439 1388 Min Nonbonded Distance : 2.460 Molprobity Statistics. All-atom Clashscore : 13.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.70 % Favored : 95.30 % Rotamer: Outliers : 3.21 % Allowed : 13.37 % Favored : 83.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.71 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.19 (0.24), residues: 1254 helix: 1.33 (0.31), residues: 285 sheet: -0.94 (0.28), residues: 336 loop : -1.73 (0.24), residues: 633 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP H 61 HIS 0.013 0.002 HIS D 143 PHE 0.024 0.002 PHE B 31 TYR 0.012 0.001 TYR E 83 ARG 0.004 0.000 ARG D 140 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2508 Ramachandran restraints generated. 1254 Oldfield, 0 Emsley, 1254 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2508 Ramachandran restraints generated. 1254 Oldfield, 0 Emsley, 1254 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 210 residues out of total 1152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 173 time to evaluate : 1.046 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 23 MET cc_start: 0.6980 (ptm) cc_final: 0.6777 (ppp) REVERT: H 25 ARG cc_start: 0.5505 (ttt180) cc_final: 0.4741 (ttt180) REVERT: I 91 GLU cc_start: 0.6684 (mm-30) cc_final: 0.6473 (mm-30) outliers start: 37 outliers final: 23 residues processed: 193 average time/residue: 0.1745 time to fit residues: 51.2731 Evaluate side-chains 192 residues out of total 1152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 169 time to evaluate : 1.144 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain A residue 160 VAL Chi-restraints excluded: chain B residue 17 PHE Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 100 THR Chi-restraints excluded: chain D residue 17 ASP Chi-restraints excluded: chain D residue 80 THR Chi-restraints excluded: chain D residue 144 LEU Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain E residue 17 PHE Chi-restraints excluded: chain E residue 100 THR Chi-restraints excluded: chain E residue 114 LEU Chi-restraints excluded: chain E residue 175 VAL Chi-restraints excluded: chain G residue 17 ASP Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 80 THR Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 160 VAL Chi-restraints excluded: chain H residue 17 PHE Chi-restraints excluded: chain H residue 38 VAL Chi-restraints excluded: chain H residue 91 VAL Chi-restraints excluded: chain I residue 90 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 123 random chunks: chunk 110 optimal weight: 0.0070 chunk 84 optimal weight: 0.1980 chunk 58 optimal weight: 0.9980 chunk 12 optimal weight: 0.9980 chunk 53 optimal weight: 0.3980 chunk 75 optimal weight: 0.2980 chunk 112 optimal weight: 1.9990 chunk 118 optimal weight: 4.9990 chunk 106 optimal weight: 7.9990 chunk 32 optimal weight: 1.9990 chunk 99 optimal weight: 0.6980 overall best weight: 0.3198 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 70 GLN I 87 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6449 moved from start: 0.3531 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 10698 Z= 0.187 Angle : 0.568 12.192 14547 Z= 0.289 Chirality : 0.043 0.138 1569 Planarity : 0.006 0.064 1899 Dihedral : 4.551 23.445 1387 Min Nonbonded Distance : 2.407 Molprobity Statistics. All-atom Clashscore : 11.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.86 % Favored : 95.14 % Rotamer: Outliers : 2.60 % Allowed : 14.32 % Favored : 83.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.71 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.83 (0.24), residues: 1254 helix: 1.75 (0.32), residues: 279 sheet: -0.72 (0.27), residues: 354 loop : -1.54 (0.25), residues: 621 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP H 61 HIS 0.011 0.001 HIS H 177 PHE 0.015 0.002 PHE B 31 TYR 0.009 0.001 TYR E 83 ARG 0.003 0.000 ARG D 140 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2508 Ramachandran restraints generated. 1254 Oldfield, 0 Emsley, 1254 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2508 Ramachandran restraints generated. 1254 Oldfield, 0 Emsley, 1254 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 199 residues out of total 1152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 169 time to evaluate : 1.233 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 25 ARG cc_start: 0.5451 (ttt180) cc_final: 0.5247 (ptm-80) REVERT: F 84 THR cc_start: 0.8095 (p) cc_final: 0.7835 (t) REVERT: H 25 ARG cc_start: 0.5407 (ttt180) cc_final: 0.4782 (ttt180) REVERT: I 91 GLU cc_start: 0.6584 (mm-30) cc_final: 0.6355 (mm-30) REVERT: I 107 MET cc_start: 0.6078 (mtp) cc_final: 0.5779 (mtp) outliers start: 30 outliers final: 23 residues processed: 185 average time/residue: 0.1792 time to fit residues: 49.6986 Evaluate side-chains 191 residues out of total 1152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 168 time to evaluate : 1.076 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 160 VAL Chi-restraints excluded: chain B residue 3 THR Chi-restraints excluded: chain B residue 17 PHE Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain D residue 17 ASP Chi-restraints excluded: chain D residue 144 LEU Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain E residue 17 PHE Chi-restraints excluded: chain E residue 79 CYS Chi-restraints excluded: chain E residue 100 THR Chi-restraints excluded: chain E residue 175 VAL Chi-restraints excluded: chain G residue 17 ASP Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 160 VAL Chi-restraints excluded: chain H residue 17 PHE Chi-restraints excluded: chain H residue 38 VAL Chi-restraints excluded: chain H residue 67 ILE Chi-restraints excluded: chain H residue 79 CYS Chi-restraints excluded: chain H residue 91 VAL Chi-restraints excluded: chain I residue 90 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 123 random chunks: chunk 67 optimal weight: 0.9990 chunk 1 optimal weight: 0.2980 chunk 88 optimal weight: 1.9990 chunk 49 optimal weight: 0.6980 chunk 101 optimal weight: 1.9990 chunk 82 optimal weight: 0.9990 chunk 0 optimal weight: 4.9990 chunk 60 optimal weight: 1.9990 chunk 106 optimal weight: 0.7980 chunk 30 optimal weight: 0.9980 chunk 40 optimal weight: 0.9980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 89 GLN ** D 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 87 ASN I 87 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6535 moved from start: 0.3889 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.054 10698 Z= 0.292 Angle : 0.629 15.306 14547 Z= 0.318 Chirality : 0.044 0.133 1569 Planarity : 0.007 0.067 1899 Dihedral : 4.716 21.714 1387 Min Nonbonded Distance : 2.287 Molprobity Statistics. All-atom Clashscore : 13.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.26 % Favored : 94.74 % Rotamer: Outliers : 2.95 % Allowed : 14.76 % Favored : 82.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.71 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.90 (0.24), residues: 1254 helix: 1.58 (0.32), residues: 279 sheet: -0.75 (0.27), residues: 354 loop : -1.53 (0.25), residues: 621 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP H 9 HIS 0.011 0.002 HIS D 143 PHE 0.023 0.002 PHE E 31 TYR 0.013 0.002 TYR E 83 ARG 0.003 0.000 ARG H 93 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2508 Ramachandran restraints generated. 1254 Oldfield, 0 Emsley, 1254 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2508 Ramachandran restraints generated. 1254 Oldfield, 0 Emsley, 1254 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 210 residues out of total 1152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 176 time to evaluate : 1.222 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 107 MET cc_start: 0.6173 (mtp) cc_final: 0.5899 (ttm) REVERT: E 25 ARG cc_start: 0.5505 (ttt180) cc_final: 0.5274 (ptm-80) REVERT: H 25 ARG cc_start: 0.5442 (ttt180) cc_final: 0.4809 (ttt180) REVERT: I 91 GLU cc_start: 0.6700 (mm-30) cc_final: 0.6451 (mm-30) outliers start: 34 outliers final: 25 residues processed: 197 average time/residue: 0.1729 time to fit residues: 51.8168 Evaluate side-chains 196 residues out of total 1152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 171 time to evaluate : 1.142 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 160 VAL Chi-restraints excluded: chain B residue 17 PHE Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 127 ILE Chi-restraints excluded: chain D residue 17 ASP Chi-restraints excluded: chain D residue 144 LEU Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain E residue 17 PHE Chi-restraints excluded: chain E residue 79 CYS Chi-restraints excluded: chain E residue 100 THR Chi-restraints excluded: chain E residue 175 VAL Chi-restraints excluded: chain G residue 17 ASP Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 80 THR Chi-restraints excluded: chain G residue 160 VAL Chi-restraints excluded: chain H residue 17 PHE Chi-restraints excluded: chain H residue 67 ILE Chi-restraints excluded: chain H residue 79 CYS Chi-restraints excluded: chain H residue 91 VAL Chi-restraints excluded: chain H residue 175 VAL Chi-restraints excluded: chain I residue 90 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 123 random chunks: chunk 107 optimal weight: 0.9990 chunk 23 optimal weight: 2.9990 chunk 69 optimal weight: 0.0770 chunk 29 optimal weight: 5.9990 chunk 119 optimal weight: 0.3980 chunk 98 optimal weight: 2.9990 chunk 55 optimal weight: 0.9980 chunk 9 optimal weight: 1.9990 chunk 39 optimal weight: 0.8980 chunk 62 optimal weight: 1.9990 chunk 114 optimal weight: 1.9990 overall best weight: 0.6740 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 87 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6532 moved from start: 0.4193 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 10698 Z= 0.267 Angle : 0.617 15.461 14547 Z= 0.313 Chirality : 0.044 0.154 1569 Planarity : 0.006 0.068 1899 Dihedral : 4.690 17.339 1386 Min Nonbonded Distance : 2.293 Molprobity Statistics. All-atom Clashscore : 12.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.10 % Favored : 94.90 % Rotamer: Outliers : 3.04 % Allowed : 16.41 % Favored : 80.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.71 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.97 (0.24), residues: 1254 helix: 1.38 (0.32), residues: 285 sheet: -0.75 (0.27), residues: 354 loop : -1.56 (0.25), residues: 615 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP H 9 HIS 0.009 0.002 HIS D 149 PHE 0.023 0.002 PHE B 31 TYR 0.013 0.001 TYR E 83 ARG 0.003 0.000 ARG E 93 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2508 Ramachandran restraints generated. 1254 Oldfield, 0 Emsley, 1254 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2508 Ramachandran restraints generated. 1254 Oldfield, 0 Emsley, 1254 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 209 residues out of total 1152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 174 time to evaluate : 1.243 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 MET cc_start: 0.7081 (ptm) cc_final: 0.6721 (ttp) REVERT: B 155 PHE cc_start: 0.7898 (m-80) cc_final: 0.7688 (m-80) REVERT: E 16 HIS cc_start: 0.6132 (OUTLIER) cc_final: 0.5923 (m-70) outliers start: 35 outliers final: 27 residues processed: 195 average time/residue: 0.1718 time to fit residues: 51.4292 Evaluate side-chains 196 residues out of total 1152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 168 time to evaluate : 1.177 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 ASP Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 160 VAL Chi-restraints excluded: chain B residue 17 PHE Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain D residue 17 ASP Chi-restraints excluded: chain D residue 73 MET Chi-restraints excluded: chain D residue 92 LEU Chi-restraints excluded: chain D residue 144 LEU Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain E residue 16 HIS Chi-restraints excluded: chain E residue 17 PHE Chi-restraints excluded: chain E residue 79 CYS Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 114 LEU Chi-restraints excluded: chain E residue 175 VAL Chi-restraints excluded: chain G residue 17 ASP Chi-restraints excluded: chain G residue 80 THR Chi-restraints excluded: chain G residue 160 VAL Chi-restraints excluded: chain H residue 17 PHE Chi-restraints excluded: chain H residue 67 ILE Chi-restraints excluded: chain H residue 79 CYS Chi-restraints excluded: chain H residue 91 VAL Chi-restraints excluded: chain H residue 175 VAL Chi-restraints excluded: chain I residue 90 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 123 random chunks: chunk 13 optimal weight: 0.8980 chunk 67 optimal weight: 0.9980 chunk 86 optimal weight: 0.0030 chunk 100 optimal weight: 0.9980 chunk 66 optimal weight: 0.8980 chunk 118 optimal weight: 2.9990 chunk 74 optimal weight: 1.9990 chunk 72 optimal weight: 10.0000 chunk 54 optimal weight: 0.7980 chunk 73 optimal weight: 0.9990 chunk 47 optimal weight: 0.9990 overall best weight: 0.7190 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 177 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6546 moved from start: 0.4446 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 10698 Z= 0.284 Angle : 0.626 15.583 14547 Z= 0.319 Chirality : 0.045 0.183 1569 Planarity : 0.007 0.068 1899 Dihedral : 4.762 17.418 1386 Min Nonbonded Distance : 2.392 Molprobity Statistics. All-atom Clashscore : 13.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.26 % Favored : 94.74 % Rotamer: Outliers : 2.69 % Allowed : 17.01 % Favored : 80.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.71 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.23 (0.24), residues: 1254 helix: 0.81 (0.31), residues: 303 sheet: -0.77 (0.27), residues: 354 loop : -1.70 (0.24), residues: 597 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP H 9 HIS 0.009 0.001 HIS D 143 PHE 0.025 0.002 PHE H 18 TYR 0.012 0.001 TYR E 83 ARG 0.003 0.000 ARG H 93 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2508 Ramachandran restraints generated. 1254 Oldfield, 0 Emsley, 1254 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2508 Ramachandran restraints generated. 1254 Oldfield, 0 Emsley, 1254 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 203 residues out of total 1152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 172 time to evaluate : 1.311 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 MET cc_start: 0.7098 (ptm) cc_final: 0.6732 (ttp) REVERT: B 155 PHE cc_start: 0.7891 (m-80) cc_final: 0.7685 (m-80) REVERT: C 107 MET cc_start: 0.6182 (mtp) cc_final: 0.5878 (ttm) outliers start: 31 outliers final: 28 residues processed: 191 average time/residue: 0.1696 time to fit residues: 50.6235 Evaluate side-chains 198 residues out of total 1152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 170 time to evaluate : 1.213 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain A residue 92 LEU Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 160 VAL Chi-restraints excluded: chain B residue 17 PHE Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain D residue 17 ASP Chi-restraints excluded: chain D residue 73 MET Chi-restraints excluded: chain D residue 80 THR Chi-restraints excluded: chain D residue 92 LEU Chi-restraints excluded: chain D residue 144 LEU Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain E residue 17 PHE Chi-restraints excluded: chain E residue 79 CYS Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 114 LEU Chi-restraints excluded: chain E residue 175 VAL Chi-restraints excluded: chain G residue 17 ASP Chi-restraints excluded: chain G residue 80 THR Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 160 VAL Chi-restraints excluded: chain H residue 17 PHE Chi-restraints excluded: chain H residue 67 ILE Chi-restraints excluded: chain H residue 79 CYS Chi-restraints excluded: chain H residue 91 VAL Chi-restraints excluded: chain H residue 175 VAL Chi-restraints excluded: chain I residue 90 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 123 random chunks: chunk 70 optimal weight: 4.9990 chunk 35 optimal weight: 3.9990 chunk 23 optimal weight: 3.9990 chunk 22 optimal weight: 0.7980 chunk 75 optimal weight: 0.1980 chunk 80 optimal weight: 0.9980 chunk 58 optimal weight: 1.9990 chunk 11 optimal weight: 0.9980 chunk 93 optimal weight: 0.0870 chunk 107 optimal weight: 2.9990 chunk 113 optimal weight: 8.9990 overall best weight: 0.6158 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 149 GLN ** B 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 177 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 89 GLN ** I 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6533 moved from start: 0.4587 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 10698 Z= 0.259 Angle : 0.616 15.657 14547 Z= 0.313 Chirality : 0.044 0.184 1569 Planarity : 0.006 0.068 1899 Dihedral : 4.727 17.060 1386 Min Nonbonded Distance : 2.372 Molprobity Statistics. All-atom Clashscore : 12.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.10 % Favored : 94.90 % Rotamer: Outliers : 3.04 % Allowed : 17.19 % Favored : 79.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.71 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.93 (0.24), residues: 1254 helix: 1.35 (0.32), residues: 279 sheet: -0.80 (0.27), residues: 354 loop : -1.42 (0.25), residues: 621 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP H 9 HIS 0.008 0.001 HIS D 143 PHE 0.031 0.002 PHE H 18 TYR 0.009 0.001 TYR E 83 ARG 0.003 0.000 ARG E 93 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2508 Ramachandran restraints generated. 1254 Oldfield, 0 Emsley, 1254 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2508 Ramachandran restraints generated. 1254 Oldfield, 0 Emsley, 1254 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 200 residues out of total 1152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 165 time to evaluate : 1.196 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 MET cc_start: 0.7114 (ptm) cc_final: 0.6749 (ttp) REVERT: A 55 GLU cc_start: 0.7252 (tp30) cc_final: 0.6729 (mp0) REVERT: B 155 PHE cc_start: 0.7880 (m-80) cc_final: 0.7677 (m-80) REVERT: C 107 MET cc_start: 0.6169 (mtp) cc_final: 0.5877 (ttm) REVERT: E 25 ARG cc_start: 0.5446 (ttt180) cc_final: 0.5215 (ptm-80) REVERT: G 23 MET cc_start: 0.6957 (ptm) cc_final: 0.6518 (ttp) outliers start: 35 outliers final: 29 residues processed: 189 average time/residue: 0.1705 time to fit residues: 49.7533 Evaluate side-chains 193 residues out of total 1152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 164 time to evaluate : 1.302 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 ASP Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 106 ILE Chi-restraints excluded: chain B residue 17 PHE Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain D residue 17 ASP Chi-restraints excluded: chain D residue 73 MET Chi-restraints excluded: chain D residue 80 THR Chi-restraints excluded: chain D residue 92 LEU Chi-restraints excluded: chain D residue 129 THR Chi-restraints excluded: chain D residue 144 LEU Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain E residue 17 PHE Chi-restraints excluded: chain E residue 79 CYS Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 100 THR Chi-restraints excluded: chain E residue 175 VAL Chi-restraints excluded: chain G residue 17 ASP Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 80 THR Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 160 VAL Chi-restraints excluded: chain H residue 17 PHE Chi-restraints excluded: chain H residue 67 ILE Chi-restraints excluded: chain H residue 79 CYS Chi-restraints excluded: chain H residue 147 LEU Chi-restraints excluded: chain H residue 175 VAL Chi-restraints excluded: chain I residue 90 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 123 random chunks: chunk 103 optimal weight: 0.6980 chunk 110 optimal weight: 0.4980 chunk 113 optimal weight: 9.9990 chunk 66 optimal weight: 1.9990 chunk 48 optimal weight: 0.9980 chunk 86 optimal weight: 0.8980 chunk 33 optimal weight: 0.6980 chunk 99 optimal weight: 2.9990 chunk 104 optimal weight: 0.0470 chunk 72 optimal weight: 9.9990 chunk 116 optimal weight: 8.9990 overall best weight: 0.5678 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 156 GLN ** B 177 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 89 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6527 moved from start: 0.4703 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 10698 Z= 0.246 Angle : 0.612 15.716 14547 Z= 0.309 Chirality : 0.044 0.150 1569 Planarity : 0.006 0.067 1899 Dihedral : 4.684 16.962 1386 Min Nonbonded Distance : 2.372 Molprobity Statistics. All-atom Clashscore : 12.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.10 % Favored : 94.90 % Rotamer: Outliers : 2.95 % Allowed : 17.45 % Favored : 79.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.71 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.92 (0.24), residues: 1254 helix: 1.38 (0.32), residues: 279 sheet: -0.73 (0.27), residues: 366 loop : -1.48 (0.25), residues: 609 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP E 9 HIS 0.007 0.001 HIS D 149 PHE 0.029 0.002 PHE H 18 TYR 0.011 0.001 TYR H 83 ARG 0.002 0.000 ARG H 93 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2508 Ramachandran restraints generated. 1254 Oldfield, 0 Emsley, 1254 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2508 Ramachandran restraints generated. 1254 Oldfield, 0 Emsley, 1254 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 199 residues out of total 1152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 165 time to evaluate : 1.102 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 MET cc_start: 0.7102 (ptm) cc_final: 0.6751 (ttp) REVERT: A 55 GLU cc_start: 0.7237 (tp30) cc_final: 0.6716 (mp0) REVERT: C 107 MET cc_start: 0.6157 (mtp) cc_final: 0.5871 (ttm) REVERT: C 115 MET cc_start: 0.4627 (OUTLIER) cc_final: 0.4169 (mtp) REVERT: E 25 ARG cc_start: 0.5412 (ttt180) cc_final: 0.5188 (ptm-80) REVERT: G 23 MET cc_start: 0.6944 (ptm) cc_final: 0.6519 (ttp) outliers start: 34 outliers final: 30 residues processed: 185 average time/residue: 0.1579 time to fit residues: 45.6672 Evaluate side-chains 195 residues out of total 1152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 164 time to evaluate : 1.080 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 ASP Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 106 ILE Chi-restraints excluded: chain B residue 17 PHE Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain C residue 115 MET Chi-restraints excluded: chain D residue 17 ASP Chi-restraints excluded: chain D residue 73 MET Chi-restraints excluded: chain D residue 80 THR Chi-restraints excluded: chain D residue 144 LEU Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain E residue 17 PHE Chi-restraints excluded: chain E residue 79 CYS Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 100 THR Chi-restraints excluded: chain E residue 175 VAL Chi-restraints excluded: chain G residue 17 ASP Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 80 THR Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 160 VAL Chi-restraints excluded: chain H residue 17 PHE Chi-restraints excluded: chain H residue 57 ASP Chi-restraints excluded: chain H residue 67 ILE Chi-restraints excluded: chain H residue 79 CYS Chi-restraints excluded: chain H residue 91 VAL Chi-restraints excluded: chain H residue 147 LEU Chi-restraints excluded: chain H residue 175 VAL Chi-restraints excluded: chain I residue 90 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 123 random chunks: chunk 71 optimal weight: 1.9990 chunk 55 optimal weight: 0.9980 chunk 81 optimal weight: 0.8980 chunk 122 optimal weight: 0.8980 chunk 112 optimal weight: 0.5980 chunk 97 optimal weight: 1.9990 chunk 10 optimal weight: 0.7980 chunk 75 optimal weight: 9.9990 chunk 59 optimal weight: 3.9990 chunk 77 optimal weight: 0.7980 chunk 103 optimal weight: 1.9990 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 156 GLN ** B 177 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 89 GLN ** D 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 150 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 86 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6567 moved from start: 0.4905 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.057 10698 Z= 0.306 Angle : 0.647 16.030 14547 Z= 0.330 Chirality : 0.046 0.192 1569 Planarity : 0.007 0.068 1899 Dihedral : 4.888 17.368 1386 Min Nonbonded Distance : 2.357 Molprobity Statistics. All-atom Clashscore : 13.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.26 % Favored : 94.74 % Rotamer: Outliers : 2.86 % Allowed : 17.45 % Favored : 79.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.71 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.06 (0.24), residues: 1254 helix: 1.15 (0.32), residues: 279 sheet: -0.94 (0.27), residues: 363 loop : -1.41 (0.25), residues: 612 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP B 9 HIS 0.009 0.001 HIS D 143 PHE 0.032 0.002 PHE H 18 TYR 0.013 0.001 TYR H 83 ARG 0.003 0.000 ARG H 93 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2508 Ramachandran restraints generated. 1254 Oldfield, 0 Emsley, 1254 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2508 Ramachandran restraints generated. 1254 Oldfield, 0 Emsley, 1254 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 191 residues out of total 1152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 158 time to evaluate : 1.769 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 MET cc_start: 0.7119 (ptm) cc_final: 0.6737 (ttp) REVERT: A 55 GLU cc_start: 0.7274 (tp30) cc_final: 0.6744 (mp0) REVERT: C 107 MET cc_start: 0.6196 (mtp) cc_final: 0.5933 (ttm) REVERT: C 115 MET cc_start: 0.4711 (OUTLIER) cc_final: 0.4312 (mtp) REVERT: E 25 ARG cc_start: 0.5450 (ttt180) cc_final: 0.5202 (ptm-80) outliers start: 33 outliers final: 30 residues processed: 178 average time/residue: 0.1628 time to fit residues: 45.2072 Evaluate side-chains 188 residues out of total 1152 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 157 time to evaluate : 1.217 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 ASP Chi-restraints excluded: chain A residue 80 THR Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 106 ILE Chi-restraints excluded: chain B residue 17 PHE Chi-restraints excluded: chain B residue 38 VAL Chi-restraints excluded: chain C residue 115 MET Chi-restraints excluded: chain D residue 17 ASP Chi-restraints excluded: chain D residue 73 MET Chi-restraints excluded: chain D residue 80 THR Chi-restraints excluded: chain D residue 129 THR Chi-restraints excluded: chain D residue 144 LEU Chi-restraints excluded: chain D residue 160 VAL Chi-restraints excluded: chain E residue 17 PHE Chi-restraints excluded: chain E residue 79 CYS Chi-restraints excluded: chain E residue 91 VAL Chi-restraints excluded: chain E residue 95 VAL Chi-restraints excluded: chain E residue 100 THR Chi-restraints excluded: chain E residue 175 VAL Chi-restraints excluded: chain G residue 17 ASP Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 80 THR Chi-restraints excluded: chain G residue 97 VAL Chi-restraints excluded: chain G residue 160 VAL Chi-restraints excluded: chain H residue 17 PHE Chi-restraints excluded: chain H residue 67 ILE Chi-restraints excluded: chain H residue 79 CYS Chi-restraints excluded: chain H residue 91 VAL Chi-restraints excluded: chain H residue 147 LEU Chi-restraints excluded: chain H residue 175 VAL Chi-restraints excluded: chain I residue 90 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 123 random chunks: chunk 29 optimal weight: 1.9990 chunk 89 optimal weight: 2.9990 chunk 14 optimal weight: 0.9980 chunk 27 optimal weight: 0.6980 chunk 97 optimal weight: 0.4980 chunk 40 optimal weight: 1.9990 chunk 100 optimal weight: 0.0980 chunk 12 optimal weight: 0.5980 chunk 18 optimal weight: 1.9990 chunk 85 optimal weight: 0.0070 chunk 5 optimal weight: 2.9990 overall best weight: 0.3798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 156 GLN ** B 177 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 89 GLN H 149 GLN I 86 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4516 r_free = 0.4516 target = 0.198524 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.4222 r_free = 0.4222 target = 0.170868 restraints weight = 14729.141| |-----------------------------------------------------------------------------| r_work (start): 0.4228 rms_B_bonded: 3.31 r_work: 0.4093 rms_B_bonded: 3.91 restraints_weight: 0.5000 r_work (final): 0.4093 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6518 moved from start: 0.4924 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 10698 Z= 0.203 Angle : 0.593 15.194 14547 Z= 0.299 Chirality : 0.043 0.136 1569 Planarity : 0.006 0.067 1899 Dihedral : 4.646 16.842 1386 Min Nonbonded Distance : 2.385 Molprobity Statistics. All-atom Clashscore : 11.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.15 % Favored : 95.85 % Rotamer: Outliers : 2.69 % Allowed : 17.71 % Favored : 79.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.71 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.83 (0.24), residues: 1254 helix: 1.51 (0.32), residues: 279 sheet: -0.79 (0.26), residues: 381 loop : -1.37 (0.26), residues: 594 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 9 HIS 0.007 0.001 HIS E 16 PHE 0.027 0.002 PHE H 18 TYR 0.012 0.001 TYR H 83 ARG 0.002 0.000 ARG G 140 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2808.53 seconds wall clock time: 50 minutes 28.23 seconds (3028.23 seconds total)