Starting phenix.real_space_refine on Fri Dec 27 23:25:01 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8eka_28196/12_2024/8eka_28196.cif Found real_map, /net/cci-nas-00/data/ceres_data/8eka_28196/12_2024/8eka_28196.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8eka_28196/12_2024/8eka_28196.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8eka_28196/12_2024/8eka_28196.map" model { file = "/net/cci-nas-00/data/ceres_data/8eka_28196/12_2024/8eka_28196.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8eka_28196/12_2024/8eka_28196.cif" } resolution = 3.7 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= 0.000 sd= 0.044 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 28 5.16 5 C 4435 2.51 5 N 1197 2.21 5 O 1363 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 9 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5532/modules/chem_data/mon_lib" Total number of atoms: 7023 Number of models: 1 Model: "" Number of chains: 7 Chain: "P" Number of atoms: 195 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 195 Classifications: {'peptide': 27} Link IDs: {'PTRANS': 6, 'TRANS': 20} Chain: "H" Number of atoms: 1608 Number of conformers: 1 Conformer: "" Number of residues, atoms: 210, 1608 Classifications: {'peptide': 210} Link IDs: {'PCIS': 2, 'PTRANS': 10, 'TRANS': 197} Chain breaks: 1 Chain: "L" Number of atoms: 1652 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1652 Classifications: {'peptide': 213} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 202} Chain: "A" Number of atoms: 944 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 944 Classifications: {'peptide': 120} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 3, 'TRANS': 116} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 2 Chain: "B" Number of atoms: 835 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 835 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 5, 'TRANS': 101} Chain: "C" Number of atoms: 946 Number of conformers: 1 Conformer: "" Number of residues, atoms: 120, 946 Classifications: {'peptide': 120} Link IDs: {'PTRANS': 3, 'TRANS': 116} Chain: "D" Number of atoms: 843 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 843 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 5, 'TRANS': 102} Time building chain proxies: 5.47, per 1000 atoms: 0.78 Number of scatterers: 7023 At special positions: 0 Unit cell: (76.36, 125.12, 119.6, 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 28 16.00 O 1363 8.00 N 1197 7.00 C 4435 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=8, symmetry=0 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 96 " distance=2.03 Simple disulfide: pdb=" SG CYS H 147 " - pdb=" SG CYS H 203 " distance=2.03 Simple disulfide: pdb=" SG CYS L 23 " - pdb=" SG CYS L 88 " distance=2.03 Simple disulfide: pdb=" SG CYS L 134 " - pdb=" SG CYS L 194 " distance=2.03 Simple disulfide: pdb=" SG CYS A 22 " - pdb=" SG CYS A 96 " distance=2.03 Simple disulfide: pdb=" SG CYS B 23 " - pdb=" SG CYS B 88 " distance=2.04 Simple disulfide: pdb=" SG CYS C 22 " - pdb=" SG CYS C 96 " distance=2.03 Simple disulfide: pdb=" SG CYS D 23 " - pdb=" SG CYS D 88 " 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: 1.61 Conformation dependent library (CDL) restraints added in 1.0 seconds 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1658 Finding SS restraints... Secondary structure from input PDB file: 3 helices and 24 sheets defined 2.1% alpha, 29.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.03 Creating SS restraints... Processing helix chain 'L' and resid 122 through 128 Processing helix chain 'L' and resid 182 through 188 removed outlier: 3.596A pdb=" N GLU L 187 " --> pdb=" O LYS L 183 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N LYS L 188 " --> pdb=" O ALA L 184 " (cutoff:3.500A) Processing helix chain 'B' and resid 79 through 83 removed outlier: 3.838A pdb=" N VAL B 83 " --> pdb=" O PRO B 80 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'H' and resid 5 through 7 removed outlier: 3.809A pdb=" N VAL H 5 " --> pdb=" O GLU H 23 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N SER H 21 " --> pdb=" O SER H 7 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N LEU H 18 " --> pdb=" O MET H 83 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N MET H 83 " --> pdb=" O LEU H 18 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N LEU H 20 " --> pdb=" O MET H 81 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N MET H 81 " --> pdb=" O LEU H 20 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N VAL H 79 " --> pdb=" O CYS H 22 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'H' and resid 58 through 59 removed outlier: 3.638A pdb=" N TYR H 59 " --> pdb=" O VAL H 50 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N TRP H 36 " --> pdb=" O VAL H 48 " (cutoff:3.500A) removed outlier: 5.316A pdb=" N VAL H 50 " --> pdb=" O MET H 34 " (cutoff:3.500A) removed outlier: 7.247A pdb=" N MET H 34 " --> pdb=" O VAL H 50 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'H' and resid 97 through 102 Processing sheet with id=AA4, first strand: chain 'H' and resid 129 through 131 removed outlier: 3.582A pdb=" N LEU H 131 " --> pdb=" O GLY H 146 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N GLY H 146 " --> pdb=" O LEU H 131 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER H 187 " --> pdb=" O CYS H 147 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N LEU H 185 " --> pdb=" O VAL H 149 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N TYR H 183 " --> pdb=" O ASP H 151 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N VAL H 188 " --> pdb=" O HIS H 171 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'H' and resid 129 through 131 removed outlier: 3.582A pdb=" N LEU H 131 " --> pdb=" O GLY H 146 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N GLY H 146 " --> pdb=" O LEU H 131 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER H 187 " --> pdb=" O CYS H 147 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N LEU H 185 " --> pdb=" O VAL H 149 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N TYR H 183 " --> pdb=" O ASP H 151 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'H' and resid 158 through 161 removed outlier: 3.566A pdb=" N CYS H 203 " --> pdb=" O LYS H 216 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'L' and resid 5 through 6 Processing sheet with id=AA8, first strand: chain 'L' and resid 48 through 49 removed outlier: 3.585A pdb=" N ILE L 48 " --> pdb=" O TRP L 35 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'L' and resid 85 through 86 Processing sheet with id=AB1, first strand: chain 'L' and resid 130 through 135 removed outlier: 3.536A pdb=" N LEU L 181 " --> pdb=" O ALA L 130 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N VAL L 132 " --> pdb=" O LEU L 179 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU L 179 " --> pdb=" O VAL L 132 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N THR L 178 " --> pdb=" O GLN L 160 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N GLN L 160 " --> pdb=" O THR L 178 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'L' and resid 145 through 148 removed outlier: 3.938A pdb=" N LYS L 145 " --> pdb=" O THR L 197 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N CYS L 194 " --> pdb=" O LYS L 207 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N LYS L 207 " --> pdb=" O CYS L 194 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 3 through 7 removed outlier: 3.781A pdb=" N SER A 21 " --> pdb=" O SER A 7 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 10 through 12 removed outlier: 3.621A pdb=" N GLY A 10 " --> pdb=" O LEU A 115 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N THR A 117 " --> pdb=" O GLY A 10 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N VAL A 12 " --> pdb=" O THR A 117 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N VAL A 37 " --> pdb=" O TYR A 95 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N TRP A 36 " --> pdb=" O ALA A 49 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ALA A 49 " --> pdb=" O TRP A 36 " (cutoff:3.500A) removed outlier: 6.205A pdb=" N ARG A 38 " --> pdb=" O TRP A 47 " (cutoff:3.500A) removed outlier: 5.333A pdb=" N TRP A 47 " --> pdb=" O ARG A 38 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 100 through 101 removed outlier: 3.648A pdb=" N PHE A 100 " --> pdb=" O PHE A 107 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N PHE A 107 " --> pdb=" O PHE A 100 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB5 Processing sheet with id=AB6, first strand: chain 'B' and resid 10 through 13 removed outlier: 4.029A pdb=" N ALA B 13 " --> pdb=" O GLU B 105 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 19 through 22 removed outlier: 3.912A pdb=" N VAL B 19 " --> pdb=" O ILE B 75 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ILE B 75 " --> pdb=" O VAL B 19 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N THR B 72 " --> pdb=" O SER B 65 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 45 through 49 removed outlier: 6.769A pdb=" N TRP B 35 " --> pdb=" O LEU B 47 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 3 through 7 removed outlier: 3.536A pdb=" N LYS C 3 " --> pdb=" O SER C 25 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N SER C 25 " --> pdb=" O LYS C 3 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N VAL C 5 " --> pdb=" O GLU C 23 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N GLU C 23 " --> pdb=" O VAL C 5 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N SER C 7 " --> pdb=" O SER C 21 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N SER C 21 " --> pdb=" O SER C 7 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N LEU C 18 " --> pdb=" O MET C 83 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N MET C 83 " --> pdb=" O LEU C 18 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N LEU C 20 " --> pdb=" O MET C 81 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N CYS C 22 " --> pdb=" O VAL C 79 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N VAL C 79 " --> pdb=" O CYS C 22 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'C' and resid 10 through 12 removed outlier: 5.736A pdb=" N GLY C 10 " --> pdb=" O THR C 117 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'C' and resid 34 through 39 removed outlier: 3.783A pdb=" N ALA C 49 " --> pdb=" O TRP C 36 " (cutoff:3.500A) removed outlier: 6.008A pdb=" N ARG C 38 " --> pdb=" O TRP C 47 " (cutoff:3.500A) removed outlier: 5.634A pdb=" N TRP C 47 " --> pdb=" O ARG C 38 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N TYR C 59 " --> pdb=" O VAL C 50 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'C' and resid 97 through 100 Processing sheet with id=AC4, first strand: chain 'D' and resid 5 through 6 removed outlier: 3.518A pdb=" N THR D 72 " --> pdb=" O SER D 65 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N SER D 65 " --> pdb=" O THR D 72 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N THR D 74 " --> pdb=" O SER D 63 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N SER D 63 " --> pdb=" O THR D 74 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'D' and resid 10 through 13 removed outlier: 7.090A pdb=" N LEU D 11 " --> pdb=" O GLU D 105 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC5 Processing sheet with id=AC6, first strand: chain 'D' and resid 45 through 48 removed outlier: 6.814A pdb=" N TRP D 35 " --> pdb=" O LEU D 47 " (cutoff:3.500A) 139 hydrogen bonds defined for protein. 333 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: 1.86 Time building geometry restraints manager: 1.91 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 1256 1.33 - 1.45: 2070 1.45 - 1.58: 3832 1.58 - 1.70: 0 1.70 - 1.83: 40 Bond restraints: 7198 Sorted by residual: bond pdb=" N VAL C 64 " pdb=" CA VAL C 64 " ideal model delta sigma weight residual 1.460 1.494 -0.034 8.60e-03 1.35e+04 1.55e+01 bond pdb=" CA ALA D 84 " pdb=" CB ALA D 84 " ideal model delta sigma weight residual 1.530 1.476 0.054 1.69e-02 3.50e+03 1.04e+01 bond pdb=" N GLN H 199 " pdb=" CA GLN H 199 " ideal model delta sigma weight residual 1.455 1.492 -0.037 1.29e-02 6.01e+03 8.15e+00 bond pdb=" C PRO D 80 " pdb=" O PRO D 80 " ideal model delta sigma weight residual 1.235 1.199 0.036 1.30e-02 5.92e+03 7.54e+00 bond pdb=" N PRO D 80 " pdb=" CA PRO D 80 " ideal model delta sigma weight residual 1.469 1.437 0.032 1.28e-02 6.10e+03 6.30e+00 ... (remaining 7193 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.94: 9515 1.94 - 3.88: 217 3.88 - 5.82: 34 5.82 - 7.75: 6 7.75 - 9.69: 1 Bond angle restraints: 9773 Sorted by residual: angle pdb=" N VAL C 64 " pdb=" CA VAL C 64 " pdb=" C VAL C 64 " ideal model delta sigma weight residual 113.71 108.76 4.95 9.50e-01 1.11e+00 2.72e+01 angle pdb=" N PRO D 80 " pdb=" CA PRO D 80 " pdb=" CB PRO D 80 " ideal model delta sigma weight residual 103.25 98.21 5.04 1.05e+00 9.07e-01 2.30e+01 angle pdb=" N ASP D 82 " pdb=" CA ASP D 82 " pdb=" C ASP D 82 " ideal model delta sigma weight residual 113.72 108.21 5.51 1.30e+00 5.92e-01 1.79e+01 angle pdb=" CA VAL D 83 " pdb=" C VAL D 83 " pdb=" O VAL D 83 " ideal model delta sigma weight residual 121.36 117.05 4.31 1.10e+00 8.26e-01 1.54e+01 angle pdb=" CA ARG C 16 " pdb=" CB ARG C 16 " pdb=" CG ARG C 16 " ideal model delta sigma weight residual 114.10 120.86 -6.76 2.00e+00 2.50e-01 1.14e+01 ... (remaining 9768 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.01: 3582 18.01 - 36.01: 529 36.01 - 54.01: 104 54.01 - 72.02: 23 72.02 - 90.02: 11 Dihedral angle restraints: 4249 sinusoidal: 1648 harmonic: 2601 Sorted by residual: dihedral pdb=" CB CYS L 134 " pdb=" SG CYS L 134 " pdb=" SG CYS L 194 " pdb=" CB CYS L 194 " ideal model delta sinusoidal sigma weight residual -86.00 -176.02 90.02 1 1.00e+01 1.00e-02 9.60e+01 dihedral pdb=" CB CYS A 22 " pdb=" SG CYS A 22 " pdb=" SG CYS A 96 " pdb=" CB CYS A 96 " ideal model delta sinusoidal sigma weight residual -86.00 -147.63 61.63 1 1.00e+01 1.00e-02 5.04e+01 dihedral pdb=" CB CYS D 23 " pdb=" SG CYS D 23 " pdb=" SG CYS D 88 " pdb=" CB CYS D 88 " ideal model delta sinusoidal sigma weight residual 93.00 147.82 -54.82 1 1.00e+01 1.00e-02 4.07e+01 ... (remaining 4246 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.040: 762 0.040 - 0.080: 181 0.080 - 0.120: 105 0.120 - 0.160: 8 0.160 - 0.200: 3 Chirality restraints: 1059 Sorted by residual: chirality pdb=" CA GLN D 79 " pdb=" N GLN D 79 " pdb=" C GLN D 79 " pdb=" CB GLN D 79 " both_signs ideal model delta sigma weight residual False 2.51 2.71 -0.20 2.00e-01 2.50e+01 9.97e-01 chirality pdb=" CA VAL C 64 " pdb=" N VAL C 64 " pdb=" C VAL C 64 " pdb=" CB VAL C 64 " both_signs ideal model delta sigma weight residual False 2.44 2.64 -0.19 2.00e-01 2.50e+01 9.43e-01 chirality pdb=" CA GLU C 89 " pdb=" N GLU C 89 " pdb=" C GLU C 89 " pdb=" CB GLU C 89 " both_signs ideal model delta sigma weight residual False 2.51 2.34 0.17 2.00e-01 2.50e+01 6.90e-01 ... (remaining 1056 not shown) Planarity restraints: 1255 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LYS D 39 " 0.035 5.00e-02 4.00e+02 5.33e-02 4.54e+00 pdb=" N PRO D 40 " -0.092 5.00e-02 4.00e+02 pdb=" CA PRO D 40 " 0.027 5.00e-02 4.00e+02 pdb=" CD PRO D 40 " 0.030 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLN A 13 " -0.031 5.00e-02 4.00e+02 4.69e-02 3.52e+00 pdb=" N PRO A 14 " 0.081 5.00e-02 4.00e+02 pdb=" CA PRO A 14 " -0.024 5.00e-02 4.00e+02 pdb=" CD PRO A 14 " -0.026 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER D 7 " 0.027 5.00e-02 4.00e+02 4.13e-02 2.73e+00 pdb=" N PRO D 8 " -0.071 5.00e-02 4.00e+02 pdb=" CA PRO D 8 " 0.021 5.00e-02 4.00e+02 pdb=" CD PRO D 8 " 0.023 5.00e-02 4.00e+02 ... (remaining 1252 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 753 2.75 - 3.29: 6422 3.29 - 3.82: 10022 3.82 - 4.36: 10946 4.36 - 4.90: 20619 Nonbonded interactions: 48762 Sorted by model distance: nonbonded pdb=" OD1 ASP L 17 " pdb=" N ARG L 18 " model vdw 2.209 3.120 nonbonded pdb=" OE1 GLN L 6 " pdb=" OG1 THR L 102 " model vdw 2.231 3.040 nonbonded pdb=" N GLU H 89 " pdb=" OE1 GLU H 89 " model vdw 2.272 3.120 nonbonded pdb=" O SER H 120 " pdb=" OG SER H 120 " model vdw 2.297 3.040 nonbonded pdb=" O LEU C 18 " pdb=" NE2 GLN C 82 " model vdw 2.306 3.120 ... (remaining 48757 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 'C' and (resid 1 through 118 or (resid 119 through 120 and (name N or nam \ e CA or name C or name O or name CB )))) } ncs_group { reference = chain 'B' selection = (chain 'D' and resid 2 through 108) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 6.770 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: 0.000 Extract box with map and model: 0.000 Check model and map are aligned: 0.000 Set scattering table: 0.000 Process input model: 19.540 Find NCS groups from input model: 0.150 Set up NCS constraints: 0.020 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.770 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 29.250 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8323 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 : 0.003 0.054 7198 Z= 0.214 Angle : 0.681 9.692 9773 Z= 0.370 Chirality : 0.045 0.200 1059 Planarity : 0.004 0.053 1255 Dihedral : 17.359 89.537 2567 Min Nonbonded Distance : 2.209 Molprobity Statistics. All-atom Clashscore : 7.61 Ramachandran Plot: Outliers : 0.34 % Allowed : 12.26 % Favored : 87.40 % Rotamer: Outliers : 0.26 % Allowed : 34.15 % Favored : 65.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.82 % 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: -1.98 (0.29), residues: 889 helix: 0.11 (1.94), residues: 8 sheet: -0.42 (0.32), residues: 323 loop : -1.99 (0.26), residues: 558 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP H 36 HIS 0.003 0.001 HIS H 97 PHE 0.013 0.001 PHE L 118 TYR 0.011 0.001 TYR B 91 ARG 0.007 0.000 ARG C 87 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 108 residues out of total 778 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 106 time to evaluate : 0.854 Fit side-chains revert: symmetry clash outliers start: 2 outliers final: 2 residues processed: 106 average time/residue: 0.1971 time to fit residues: 27.7420 Evaluate side-chains 104 residues out of total 778 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 102 time to evaluate : 0.822 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 211 ASN Chi-restraints excluded: chain A residue 108 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 74 optimal weight: 2.9990 chunk 66 optimal weight: 8.9990 chunk 37 optimal weight: 8.9990 chunk 22 optimal weight: 7.9990 chunk 44 optimal weight: 0.9990 chunk 35 optimal weight: 0.0070 chunk 68 optimal weight: 2.9990 chunk 26 optimal weight: 1.9990 chunk 41 optimal weight: 10.0000 chunk 51 optimal weight: 2.9990 chunk 79 optimal weight: 0.5980 overall best weight: 1.3204 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 99 ASN D 79 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8335 moved from start: 0.1011 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 7198 Z= 0.233 Angle : 0.635 8.859 9773 Z= 0.330 Chirality : 0.045 0.147 1059 Planarity : 0.004 0.049 1255 Dihedral : 4.621 54.587 988 Min Nonbonded Distance : 2.510 Molprobity Statistics. All-atom Clashscore : 5.51 Ramachandran Plot: Outliers : 0.22 % Allowed : 12.94 % Favored : 86.84 % Rotamer: Outliers : 3.74 % Allowed : 29.90 % Favored : 66.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.82 % 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: -1.87 (0.29), residues: 889 helix: 0.97 (1.39), residues: 14 sheet: -0.22 (0.31), residues: 340 loop : -2.10 (0.27), residues: 535 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP H 36 HIS 0.004 0.001 HIS H 97 PHE 0.014 0.001 PHE H 80 TYR 0.012 0.001 TYR B 91 ARG 0.004 0.000 ARG C 19 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 134 residues out of total 778 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 105 time to evaluate : 0.903 Fit side-chains REVERT: H 196 LEU cc_start: 0.8287 (OUTLIER) cc_final: 0.8053 (pt) REVERT: B 105 GLU cc_start: 0.7941 (OUTLIER) cc_final: 0.7567 (mt-10) REVERT: D 11 LEU cc_start: 0.8150 (OUTLIER) cc_final: 0.7937 (tt) outliers start: 29 outliers final: 14 residues processed: 126 average time/residue: 0.1843 time to fit residues: 31.7997 Evaluate side-chains 119 residues out of total 778 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 102 time to evaluate : 0.884 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 11 VAL Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 147 CYS Chi-restraints excluded: chain H residue 196 LEU Chi-restraints excluded: chain H residue 204 ASN Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain A residue 7 SER Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 108 ASP Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 105 GLU Chi-restraints excluded: chain C residue 18 LEU Chi-restraints excluded: chain C residue 31 THR Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain D residue 11 LEU Chi-restraints excluded: chain D residue 83 VAL Chi-restraints excluded: chain D residue 104 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 44 optimal weight: 2.9990 chunk 24 optimal weight: 6.9990 chunk 66 optimal weight: 6.9990 chunk 54 optimal weight: 2.9990 chunk 22 optimal weight: 0.3980 chunk 80 optimal weight: 0.0070 chunk 86 optimal weight: 1.9990 chunk 71 optimal weight: 1.9990 chunk 79 optimal weight: 3.9990 chunk 27 optimal weight: 0.9990 chunk 64 optimal weight: 1.9990 overall best weight: 1.0804 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 178 GLN ** H 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8331 moved from start: 0.1344 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 7198 Z= 0.207 Angle : 0.623 8.013 9773 Z= 0.320 Chirality : 0.044 0.138 1059 Planarity : 0.004 0.047 1255 Dihedral : 4.587 57.492 986 Min Nonbonded Distance : 2.514 Molprobity Statistics. All-atom Clashscore : 5.51 Ramachandran Plot: Outliers : 0.22 % Allowed : 12.71 % Favored : 87.06 % Rotamer: Outliers : 4.12 % Allowed : 30.15 % Favored : 65.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.82 % 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: -1.84 (0.29), residues: 889 helix: 1.08 (1.42), residues: 14 sheet: -0.06 (0.31), residues: 325 loop : -2.14 (0.26), residues: 550 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP H 36 HIS 0.004 0.001 HIS A 35 PHE 0.010 0.001 PHE L 118 TYR 0.012 0.001 TYR H 152 ARG 0.003 0.000 ARG C 87 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 139 residues out of total 778 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 107 time to evaluate : 0.848 Fit side-chains REVERT: L 166 GLN cc_start: 0.8698 (OUTLIER) cc_final: 0.8160 (tt0) REVERT: B 105 GLU cc_start: 0.7921 (OUTLIER) cc_final: 0.7521 (mt-10) outliers start: 32 outliers final: 18 residues processed: 131 average time/residue: 0.2042 time to fit residues: 35.7506 Evaluate side-chains 119 residues out of total 778 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 99 time to evaluate : 0.855 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 11 VAL Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 91 THR Chi-restraints excluded: chain H residue 147 CYS Chi-restraints excluded: chain H residue 204 ASN Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 29 ILE Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain L residue 166 GLN Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 108 ASP Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 105 GLU Chi-restraints excluded: chain C residue 18 LEU Chi-restraints excluded: chain C residue 31 THR Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain D residue 9 SER Chi-restraints excluded: chain D residue 30 SER Chi-restraints excluded: chain D residue 83 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 79 optimal weight: 3.9990 chunk 60 optimal weight: 2.9990 chunk 41 optimal weight: 9.9990 chunk 8 optimal weight: 0.0570 chunk 38 optimal weight: 10.0000 chunk 53 optimal weight: 3.9990 chunk 80 optimal weight: 1.9990 chunk 85 optimal weight: 3.9990 chunk 76 optimal weight: 1.9990 chunk 22 optimal weight: 6.9990 chunk 70 optimal weight: 0.1980 overall best weight: 1.4504 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 178 GLN ** L 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8360 moved from start: 0.1672 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 7198 Z= 0.248 Angle : 0.648 8.238 9773 Z= 0.331 Chirality : 0.044 0.134 1059 Planarity : 0.004 0.048 1255 Dihedral : 4.768 59.607 986 Min Nonbonded Distance : 2.451 Molprobity Statistics. All-atom Clashscore : 5.73 Ramachandran Plot: Outliers : 0.22 % Allowed : 13.61 % Favored : 86.16 % Rotamer: Outliers : 4.90 % Allowed : 30.03 % Favored : 65.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.82 % 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: -1.91 (0.29), residues: 889 helix: 1.06 (1.42), residues: 14 sheet: -0.17 (0.31), residues: 337 loop : -2.19 (0.27), residues: 538 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP H 36 HIS 0.005 0.001 HIS A 35 PHE 0.011 0.001 PHE L 118 TYR 0.016 0.001 TYR H 152 ARG 0.006 0.000 ARG A 16 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 142 residues out of total 778 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 104 time to evaluate : 0.834 Fit side-chains REVERT: H 199 GLN cc_start: 0.8277 (mp10) cc_final: 0.7085 (tm-30) REVERT: L 166 GLN cc_start: 0.8730 (OUTLIER) cc_final: 0.8110 (tt0) REVERT: B 105 GLU cc_start: 0.7905 (OUTLIER) cc_final: 0.7506 (mt-10) outliers start: 38 outliers final: 24 residues processed: 134 average time/residue: 0.1867 time to fit residues: 33.6192 Evaluate side-chains 122 residues out of total 778 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 96 time to evaluate : 0.827 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 11 VAL Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 75 SER Chi-restraints excluded: chain H residue 91 THR Chi-restraints excluded: chain H residue 123 THR Chi-restraints excluded: chain H residue 147 CYS Chi-restraints excluded: chain H residue 185 LEU Chi-restraints excluded: chain H residue 204 ASN Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 29 ILE Chi-restraints excluded: chain L residue 85 THR Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain L residue 166 GLN Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 91 THR Chi-restraints excluded: chain A residue 108 ASP Chi-restraints excluded: chain B residue 2 ILE Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 105 GLU Chi-restraints excluded: chain C residue 18 LEU Chi-restraints excluded: chain C residue 31 THR Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain D residue 9 SER Chi-restraints excluded: chain D residue 83 VAL Chi-restraints excluded: chain D residue 104 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 48 optimal weight: 0.8980 chunk 1 optimal weight: 0.9980 chunk 63 optimal weight: 0.7980 chunk 35 optimal weight: 4.9990 chunk 72 optimal weight: 4.9990 chunk 58 optimal weight: 2.9990 chunk 0 optimal weight: 5.9990 chunk 43 optimal weight: 0.7980 chunk 76 optimal weight: 2.9990 chunk 21 optimal weight: 9.9990 chunk 28 optimal weight: 2.9990 overall best weight: 1.2982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 178 GLN ** L 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8354 moved from start: 0.1803 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 7198 Z= 0.229 Angle : 0.652 8.400 9773 Z= 0.334 Chirality : 0.044 0.136 1059 Planarity : 0.004 0.051 1255 Dihedral : 4.731 56.680 986 Min Nonbonded Distance : 2.450 Molprobity Statistics. All-atom Clashscore : 6.02 Ramachandran Plot: Outliers : 0.22 % Allowed : 12.94 % Favored : 86.84 % Rotamer: Outliers : 4.64 % Allowed : 31.06 % Favored : 64.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.82 % 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: -1.94 (0.29), residues: 889 helix: 1.14 (1.44), residues: 14 sheet: -0.19 (0.31), residues: 339 loop : -2.22 (0.27), residues: 536 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP H 36 HIS 0.004 0.001 HIS A 35 PHE 0.012 0.001 PHE L 118 TYR 0.012 0.001 TYR B 91 ARG 0.005 0.000 ARG A 16 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 139 residues out of total 778 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 103 time to evaluate : 0.866 Fit side-chains REVERT: H 199 GLN cc_start: 0.8115 (mp10) cc_final: 0.7063 (tm-30) REVERT: L 166 GLN cc_start: 0.8725 (OUTLIER) cc_final: 0.8166 (tt0) REVERT: D 81 ASP cc_start: 0.6873 (t0) cc_final: 0.6519 (t0) outliers start: 36 outliers final: 24 residues processed: 132 average time/residue: 0.1874 time to fit residues: 33.4328 Evaluate side-chains 120 residues out of total 778 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 95 time to evaluate : 0.769 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 11 VAL Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 75 SER Chi-restraints excluded: chain H residue 91 THR Chi-restraints excluded: chain H residue 123 THR Chi-restraints excluded: chain H residue 147 CYS Chi-restraints excluded: chain H residue 204 ASN Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 29 ILE Chi-restraints excluded: chain L residue 85 THR Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain L residue 164 THR Chi-restraints excluded: chain L residue 166 GLN Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 91 THR Chi-restraints excluded: chain A residue 108 ASP Chi-restraints excluded: chain B residue 2 ILE Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain C residue 31 THR Chi-restraints excluded: chain D residue 9 SER Chi-restraints excluded: chain D residue 30 SER Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 83 VAL Chi-restraints excluded: chain D residue 104 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 76 optimal weight: 3.9990 chunk 16 optimal weight: 0.9980 chunk 49 optimal weight: 4.9990 chunk 20 optimal weight: 0.9980 chunk 85 optimal weight: 4.9990 chunk 70 optimal weight: 1.9990 chunk 39 optimal weight: 8.9990 chunk 7 optimal weight: 2.9990 chunk 28 optimal weight: 0.6980 chunk 44 optimal weight: 4.9990 chunk 82 optimal weight: 4.9990 overall best weight: 1.5384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 178 GLN ** L 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8368 moved from start: 0.1917 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 7198 Z= 0.260 Angle : 0.675 9.016 9773 Z= 0.345 Chirality : 0.044 0.145 1059 Planarity : 0.004 0.051 1255 Dihedral : 4.795 55.014 986 Min Nonbonded Distance : 2.507 Molprobity Statistics. All-atom Clashscore : 6.16 Ramachandran Plot: Outliers : 0.22 % Allowed : 13.61 % Favored : 86.16 % Rotamer: Outliers : 4.64 % Allowed : 30.93 % Favored : 64.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.82 % 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: -1.98 (0.29), residues: 889 helix: 1.13 (1.44), residues: 14 sheet: -0.21 (0.30), residues: 349 loop : -2.29 (0.26), residues: 526 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP L 32 HIS 0.005 0.001 HIS A 35 PHE 0.026 0.001 PHE L 118 TYR 0.013 0.001 TYR B 91 ARG 0.003 0.000 ARG A 16 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 136 residues out of total 778 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 100 time to evaluate : 0.916 Fit side-chains REVERT: H 38 ARG cc_start: 0.9176 (OUTLIER) cc_final: 0.7876 (ttm170) REVERT: H 199 GLN cc_start: 0.8067 (mp10) cc_final: 0.7109 (tm-30) REVERT: L 166 GLN cc_start: 0.8786 (OUTLIER) cc_final: 0.8230 (tt0) REVERT: B 105 GLU cc_start: 0.7899 (OUTLIER) cc_final: 0.7497 (mt-10) outliers start: 36 outliers final: 27 residues processed: 129 average time/residue: 0.1839 time to fit residues: 31.7457 Evaluate side-chains 126 residues out of total 778 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 96 time to evaluate : 0.838 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 11 VAL Chi-restraints excluded: chain H residue 38 ARG Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 75 SER Chi-restraints excluded: chain H residue 91 THR Chi-restraints excluded: chain H residue 123 THR Chi-restraints excluded: chain H residue 147 CYS Chi-restraints excluded: chain H residue 176 VAL Chi-restraints excluded: chain H residue 185 LEU Chi-restraints excluded: chain H residue 204 ASN Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 29 ILE Chi-restraints excluded: chain L residue 33 LEU Chi-restraints excluded: chain L residue 85 THR Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain L residue 164 THR Chi-restraints excluded: chain L residue 166 GLN Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 91 THR Chi-restraints excluded: chain A residue 108 ASP Chi-restraints excluded: chain B residue 2 ILE Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 105 GLU Chi-restraints excluded: chain C residue 31 THR Chi-restraints excluded: chain D residue 9 SER Chi-restraints excluded: chain D residue 30 SER Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 83 VAL Chi-restraints excluded: chain D residue 104 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 9 optimal weight: 5.9990 chunk 48 optimal weight: 1.9990 chunk 62 optimal weight: 2.9990 chunk 71 optimal weight: 0.8980 chunk 47 optimal weight: 4.9990 chunk 84 optimal weight: 5.9990 chunk 53 optimal weight: 2.9990 chunk 51 optimal weight: 2.9990 chunk 39 optimal weight: 7.9990 chunk 52 optimal weight: 6.9990 chunk 33 optimal weight: 1.9990 overall best weight: 2.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 178 GLN ** L 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8406 moved from start: 0.2143 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 7198 Z= 0.351 Angle : 0.733 10.276 9773 Z= 0.377 Chirality : 0.046 0.143 1059 Planarity : 0.005 0.051 1255 Dihedral : 5.117 54.097 986 Min Nonbonded Distance : 2.401 Molprobity Statistics. All-atom Clashscore : 7.10 Ramachandran Plot: Outliers : 0.22 % Allowed : 14.85 % Favored : 84.93 % Rotamer: Outliers : 4.77 % Allowed : 31.83 % Favored : 63.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.82 % 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: -2.16 (0.29), residues: 889 helix: 1.09 (1.46), residues: 14 sheet: -0.31 (0.31), residues: 338 loop : -2.39 (0.26), residues: 537 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP H 36 HIS 0.006 0.001 HIS A 35 PHE 0.019 0.002 PHE L 118 TYR 0.015 0.002 TYR B 91 ARG 0.006 0.000 ARG A 16 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 137 residues out of total 778 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 100 time to evaluate : 0.847 Fit side-chains REVERT: H 199 GLN cc_start: 0.8111 (mp10) cc_final: 0.7090 (tm-30) REVERT: L 166 GLN cc_start: 0.8824 (OUTLIER) cc_final: 0.8316 (tt0) REVERT: B 105 GLU cc_start: 0.7927 (OUTLIER) cc_final: 0.7549 (mt-10) outliers start: 37 outliers final: 31 residues processed: 129 average time/residue: 0.1800 time to fit residues: 31.7790 Evaluate side-chains 129 residues out of total 778 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 96 time to evaluate : 0.760 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 11 VAL Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 75 SER Chi-restraints excluded: chain H residue 91 THR Chi-restraints excluded: chain H residue 123 THR Chi-restraints excluded: chain H residue 147 CYS Chi-restraints excluded: chain H residue 167 THR Chi-restraints excluded: chain H residue 176 VAL Chi-restraints excluded: chain H residue 185 LEU Chi-restraints excluded: chain H residue 204 ASN Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 11 LEU Chi-restraints excluded: chain L residue 29 ILE Chi-restraints excluded: chain L residue 33 LEU Chi-restraints excluded: chain L residue 85 THR Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain L residue 164 THR Chi-restraints excluded: chain L residue 166 GLN Chi-restraints excluded: chain A residue 28 ILE Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 91 THR Chi-restraints excluded: chain A residue 108 ASP Chi-restraints excluded: chain B residue 2 ILE Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 105 GLU Chi-restraints excluded: chain C residue 31 THR Chi-restraints excluded: chain D residue 7 SER Chi-restraints excluded: chain D residue 9 SER Chi-restraints excluded: chain D residue 30 SER Chi-restraints excluded: chain D residue 54 LEU Chi-restraints excluded: chain D residue 83 VAL Chi-restraints excluded: chain D residue 104 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 50 optimal weight: 2.9990 chunk 25 optimal weight: 4.9990 chunk 16 optimal weight: 5.9990 chunk 53 optimal weight: 1.9990 chunk 57 optimal weight: 0.3980 chunk 41 optimal weight: 5.9990 chunk 7 optimal weight: 2.9990 chunk 66 optimal weight: 8.9990 chunk 77 optimal weight: 0.9980 chunk 81 optimal weight: 1.9990 chunk 74 optimal weight: 8.9990 overall best weight: 1.6786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8385 moved from start: 0.2180 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 7198 Z= 0.283 Angle : 0.718 9.772 9773 Z= 0.369 Chirality : 0.045 0.177 1059 Planarity : 0.004 0.050 1255 Dihedral : 4.960 52.364 986 Min Nonbonded Distance : 2.424 Molprobity Statistics. All-atom Clashscore : 6.81 Ramachandran Plot: Outliers : 0.22 % Allowed : 13.72 % Favored : 86.05 % Rotamer: Outliers : 4.38 % Allowed : 32.60 % Favored : 63.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.82 % 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: -2.17 (0.29), residues: 889 helix: 1.09 (1.45), residues: 14 sheet: -0.33 (0.30), residues: 349 loop : -2.42 (0.26), residues: 526 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP H 36 HIS 0.005 0.001 HIS A 35 PHE 0.024 0.002 PHE L 118 TYR 0.013 0.001 TYR B 91 ARG 0.005 0.000 ARG A 16 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 130 residues out of total 778 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 96 time to evaluate : 0.912 Fit side-chains REVERT: H 199 GLN cc_start: 0.8172 (mp10) cc_final: 0.7141 (tm-30) REVERT: L 166 GLN cc_start: 0.8801 (OUTLIER) cc_final: 0.8265 (tt0) REVERT: B 105 GLU cc_start: 0.7897 (OUTLIER) cc_final: 0.7486 (mt-10) outliers start: 34 outliers final: 29 residues processed: 125 average time/residue: 0.1809 time to fit residues: 30.9123 Evaluate side-chains 126 residues out of total 778 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 95 time to evaluate : 0.969 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 11 VAL Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 75 SER Chi-restraints excluded: chain H residue 91 THR Chi-restraints excluded: chain H residue 123 THR Chi-restraints excluded: chain H residue 147 CYS Chi-restraints excluded: chain H residue 167 THR Chi-restraints excluded: chain H residue 176 VAL Chi-restraints excluded: chain H residue 204 ASN Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 11 LEU Chi-restraints excluded: chain L residue 29 ILE Chi-restraints excluded: chain L residue 33 LEU Chi-restraints excluded: chain L residue 85 THR Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain L residue 164 THR Chi-restraints excluded: chain L residue 166 GLN Chi-restraints excluded: chain L residue 196 VAL Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 91 THR Chi-restraints excluded: chain B residue 2 ILE Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 105 GLU Chi-restraints excluded: chain C residue 31 THR Chi-restraints excluded: chain C residue 91 THR Chi-restraints excluded: chain D residue 7 SER Chi-restraints excluded: chain D residue 9 SER Chi-restraints excluded: chain D residue 30 SER Chi-restraints excluded: chain D residue 83 VAL Chi-restraints excluded: chain D residue 104 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 79 optimal weight: 5.9990 chunk 81 optimal weight: 0.9980 chunk 47 optimal weight: 4.9990 chunk 34 optimal weight: 0.1980 chunk 62 optimal weight: 4.9990 chunk 24 optimal weight: 0.7980 chunk 71 optimal weight: 0.8980 chunk 74 optimal weight: 10.0000 chunk 78 optimal weight: 3.9990 chunk 51 optimal weight: 4.9990 chunk 83 optimal weight: 0.9990 overall best weight: 0.7782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8331 moved from start: 0.2122 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 7198 Z= 0.192 Angle : 0.677 9.231 9773 Z= 0.346 Chirality : 0.045 0.186 1059 Planarity : 0.004 0.050 1255 Dihedral : 4.277 19.984 984 Min Nonbonded Distance : 2.415 Molprobity Statistics. All-atom Clashscore : 6.81 Ramachandran Plot: Outliers : 0.22 % Allowed : 12.49 % Favored : 87.29 % Rotamer: Outliers : 3.35 % Allowed : 33.89 % Favored : 62.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.82 % 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: -2.10 (0.29), residues: 889 helix: 1.20 (1.46), residues: 14 sheet: -0.26 (0.31), residues: 339 loop : -2.36 (0.26), residues: 536 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 32 HIS 0.004 0.001 HIS H 97 PHE 0.017 0.001 PHE L 118 TYR 0.010 0.001 TYR B 91 ARG 0.005 0.000 ARG A 16 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 123 residues out of total 778 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 97 time to evaluate : 0.845 Fit side-chains REVERT: H 199 GLN cc_start: 0.8203 (mp10) cc_final: 0.7179 (tm-30) REVERT: L 166 GLN cc_start: 0.8691 (OUTLIER) cc_final: 0.8130 (tt0) REVERT: B 105 GLU cc_start: 0.7875 (OUTLIER) cc_final: 0.7441 (mt-10) outliers start: 26 outliers final: 20 residues processed: 118 average time/residue: 0.1906 time to fit residues: 30.5080 Evaluate side-chains 116 residues out of total 778 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 94 time to evaluate : 0.855 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 75 SER Chi-restraints excluded: chain H residue 91 THR Chi-restraints excluded: chain H residue 147 CYS Chi-restraints excluded: chain H residue 185 LEU Chi-restraints excluded: chain H residue 204 ASN Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 29 ILE Chi-restraints excluded: chain L residue 85 THR Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain L residue 166 GLN Chi-restraints excluded: chain A residue 28 ILE Chi-restraints excluded: chain B residue 2 ILE Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 105 GLU Chi-restraints excluded: chain C residue 31 THR Chi-restraints excluded: chain C residue 86 LEU Chi-restraints excluded: chain D residue 7 SER Chi-restraints excluded: chain D residue 9 SER Chi-restraints excluded: chain D residue 30 SER Chi-restraints excluded: chain D residue 83 VAL Chi-restraints excluded: chain D residue 104 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 51 optimal weight: 4.9990 chunk 39 optimal weight: 8.9990 chunk 58 optimal weight: 3.9990 chunk 87 optimal weight: 2.9990 chunk 80 optimal weight: 5.9990 chunk 69 optimal weight: 0.8980 chunk 7 optimal weight: 4.9990 chunk 53 optimal weight: 3.9990 chunk 42 optimal weight: 7.9990 chunk 55 optimal weight: 2.9990 chunk 74 optimal weight: 0.0000 overall best weight: 2.1790 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** L 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8403 moved from start: 0.2248 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 7198 Z= 0.352 Angle : 0.756 10.276 9773 Z= 0.388 Chirality : 0.046 0.168 1059 Planarity : 0.005 0.050 1255 Dihedral : 4.696 22.193 984 Min Nonbonded Distance : 2.395 Molprobity Statistics. All-atom Clashscore : 7.61 Ramachandran Plot: Outliers : 0.22 % Allowed : 14.74 % Favored : 85.04 % Rotamer: Outliers : 3.61 % Allowed : 33.76 % Favored : 62.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.82 % 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: -2.16 (0.29), residues: 889 helix: 1.20 (1.46), residues: 14 sheet: -0.30 (0.31), residues: 345 loop : -2.44 (0.26), residues: 530 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP H 36 HIS 0.006 0.001 HIS A 35 PHE 0.020 0.002 PHE L 118 TYR 0.016 0.002 TYR B 91 ARG 0.003 0.000 ARG H 87 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1778 Ramachandran restraints generated. 889 Oldfield, 0 Emsley, 889 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 123 residues out of total 778 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 95 time to evaluate : 0.901 Fit side-chains REVERT: H 38 ARG cc_start: 0.9155 (OUTLIER) cc_final: 0.7901 (ttm170) REVERT: H 199 GLN cc_start: 0.8179 (mp10) cc_final: 0.7166 (tm-30) REVERT: L 166 GLN cc_start: 0.8814 (OUTLIER) cc_final: 0.8290 (tt0) REVERT: B 105 GLU cc_start: 0.7901 (OUTLIER) cc_final: 0.7478 (mt-10) outliers start: 28 outliers final: 20 residues processed: 117 average time/residue: 0.1863 time to fit residues: 29.6174 Evaluate side-chains 118 residues out of total 778 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 95 time to evaluate : 0.880 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain H residue 38 ARG Chi-restraints excluded: chain H residue 75 SER Chi-restraints excluded: chain H residue 91 THR Chi-restraints excluded: chain H residue 147 CYS Chi-restraints excluded: chain H residue 185 LEU Chi-restraints excluded: chain H residue 204 ASN Chi-restraints excluded: chain L residue 5 THR Chi-restraints excluded: chain L residue 11 LEU Chi-restraints excluded: chain L residue 29 ILE Chi-restraints excluded: chain L residue 85 THR Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain L residue 166 GLN Chi-restraints excluded: chain A residue 28 ILE Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 91 THR Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 105 GLU Chi-restraints excluded: chain C residue 31 THR Chi-restraints excluded: chain D residue 7 SER Chi-restraints excluded: chain D residue 9 SER Chi-restraints excluded: chain D residue 30 SER Chi-restraints excluded: chain D residue 104 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 88 random chunks: chunk 21 optimal weight: 5.9990 chunk 64 optimal weight: 1.9990 chunk 10 optimal weight: 0.9980 chunk 19 optimal weight: 2.9990 chunk 69 optimal weight: 2.9990 chunk 29 optimal weight: 6.9990 chunk 71 optimal weight: 0.9980 chunk 8 optimal weight: 1.9990 chunk 12 optimal weight: 0.8980 chunk 61 optimal weight: 0.2980 chunk 3 optimal weight: 0.6980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 178 GLN ** L 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 79 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3472 r_free = 0.3472 target = 0.102878 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3075 r_free = 0.3075 target = 0.078582 restraints weight = 14676.625| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3054 r_free = 0.3054 target = 0.077853 restraints weight = 13807.870| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 23)----------------| | r_work = 0.3068 r_free = 0.3068 target = 0.078753 restraints weight = 12217.511| |-----------------------------------------------------------------------------| r_work (final): 0.3064 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8337 moved from start: 0.2198 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 7198 Z= 0.199 Angle : 0.706 10.501 9773 Z= 0.360 Chirality : 0.045 0.184 1059 Planarity : 0.004 0.049 1255 Dihedral : 4.357 20.510 984 Min Nonbonded Distance : 2.370 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.22 % Allowed : 11.92 % Favored : 87.85 % Rotamer: Outliers : 3.22 % Allowed : 34.66 % Favored : 62.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.82 % 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: -2.10 (0.29), residues: 889 helix: 1.21 (1.47), residues: 14 sheet: -0.22 (0.31), residues: 341 loop : -2.42 (0.26), residues: 534 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 32 HIS 0.003 0.001 HIS H 97 PHE 0.016 0.001 PHE L 118 TYR 0.010 0.001 TYR B 91 ARG 0.003 0.000 ARG A 16 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1658.56 seconds wall clock time: 31 minutes 34.32 seconds (1894.32 seconds total)