Starting phenix.real_space_refine on Tue Aug 26 00:28:41 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9bpi_44778/08_2025/9bpi_44778.cif Found real_map, /net/cci-nas-00/data/ceres_data/9bpi_44778/08_2025/9bpi_44778.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/9bpi_44778/08_2025/9bpi_44778.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9bpi_44778/08_2025/9bpi_44778.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/9bpi_44778/08_2025/9bpi_44778.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9bpi_44778/08_2025/9bpi_44778.map" } resolution = 3.3 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.005 sd= 0.027 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 120 5.16 5 C 21000 2.51 5 N 5760 2.21 5 O 6312 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 241 residue(s): 0.04s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 33192 Number of models: 1 Model: "" Number of chains: 24 Chain: "A" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "B" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "C" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "D" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "E" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "F" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "G" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "H" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "I" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "J" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "K" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "L" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "M" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "N" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "O" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "P" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "Q" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "R" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "S" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "T" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "U" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "V" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "W" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Chain: "X" Number of atoms: 1383 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1383 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 4, 'TRANS': 167} Time building chain proxies: 8.47, per 1000 atoms: 0.26 Number of scatterers: 33192 At special positions: 0 Unit cell: (135.96, 134.93, 135.96, 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 120 16.00 O 6312 8.00 N 5760 7.00 C 21000 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.59 Conformation dependent library (CDL) restraints added in 1.2 seconds Enol-peptide restraints added in 476.8 nanoseconds 8160 Ramachandran restraints generated. 4080 Oldfield, 0 Emsley, 4080 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7680 Finding SS restraints... Secondary structure from input PDB file: 145 helices and 0 sheets defined 79.0% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.86 Creating SS restraints... Processing helix chain 'A' and resid 13 through 41 Processing helix chain 'A' and resid 48 through 76 removed outlier: 3.653A pdb=" N ARG A 68 " --> pdb=" O GLU A 64 " (cutoff:3.500A) Processing helix chain 'A' and resid 95 through 124 Processing helix chain 'A' and resid 126 through 137 Processing helix chain 'A' and resid 137 through 158 Processing helix chain 'A' and resid 163 through 174 Processing helix chain 'B' and resid 13 through 42 Processing helix chain 'B' and resid 48 through 76 Processing helix chain 'B' and resid 95 through 124 Processing helix chain 'B' and resid 126 through 137 Processing helix chain 'B' and resid 137 through 158 Processing helix chain 'B' and resid 163 through 174 Processing helix chain 'C' and resid 13 through 43 Processing helix chain 'C' and resid 48 through 76 Processing helix chain 'C' and resid 95 through 124 Processing helix chain 'C' and resid 126 through 137 Processing helix chain 'C' and resid 137 through 159 Processing helix chain 'C' and resid 163 through 174 Processing helix chain 'D' and resid 13 through 41 Processing helix chain 'D' and resid 48 through 76 Processing helix chain 'D' and resid 95 through 124 Processing helix chain 'D' and resid 126 through 137 Processing helix chain 'D' and resid 137 through 158 Processing helix chain 'D' and resid 163 through 174 Processing helix chain 'E' and resid 13 through 43 Processing helix chain 'E' and resid 48 through 76 Processing helix chain 'E' and resid 95 through 124 Processing helix chain 'E' and resid 126 through 137 Processing helix chain 'E' and resid 137 through 157 Processing helix chain 'E' and resid 164 through 175 Processing helix chain 'F' and resid 13 through 41 Processing helix chain 'F' and resid 48 through 76 Processing helix chain 'F' and resid 95 through 125 Processing helix chain 'F' and resid 126 through 137 Processing helix chain 'F' and resid 137 through 159 Processing helix chain 'F' and resid 164 through 175 Processing helix chain 'G' and resid 13 through 43 Processing helix chain 'G' and resid 48 through 76 Processing helix chain 'G' and resid 95 through 124 Processing helix chain 'G' and resid 126 through 137 Processing helix chain 'G' and resid 138 through 157 Processing helix chain 'G' and resid 162 through 174 Processing helix chain 'H' and resid 13 through 43 Processing helix chain 'H' and resid 48 through 76 Processing helix chain 'H' and resid 95 through 124 Processing helix chain 'H' and resid 126 through 137 Processing helix chain 'H' and resid 137 through 158 Processing helix chain 'H' and resid 163 through 175 Processing helix chain 'I' and resid 13 through 41 Processing helix chain 'I' and resid 48 through 76 Processing helix chain 'I' and resid 95 through 124 Processing helix chain 'I' and resid 126 through 137 Processing helix chain 'I' and resid 137 through 158 Processing helix chain 'I' and resid 162 through 174 Processing helix chain 'J' and resid 13 through 43 Processing helix chain 'J' and resid 48 through 76 Processing helix chain 'J' and resid 95 through 124 Processing helix chain 'J' and resid 126 through 137 Processing helix chain 'J' and resid 137 through 158 Processing helix chain 'J' and resid 163 through 175 Processing helix chain 'K' and resid 13 through 41 Processing helix chain 'K' and resid 48 through 76 Processing helix chain 'K' and resid 95 through 124 Processing helix chain 'K' and resid 126 through 137 Processing helix chain 'K' and resid 137 through 158 Processing helix chain 'K' and resid 163 through 175 Processing helix chain 'L' and resid 13 through 41 Processing helix chain 'L' and resid 48 through 76 Processing helix chain 'L' and resid 95 through 125 Processing helix chain 'L' and resid 126 through 137 Processing helix chain 'L' and resid 137 through 158 Processing helix chain 'L' and resid 164 through 174 Processing helix chain 'M' and resid 13 through 41 Processing helix chain 'M' and resid 48 through 76 Processing helix chain 'M' and resid 95 through 125 Processing helix chain 'M' and resid 126 through 137 Processing helix chain 'M' and resid 137 through 158 Processing helix chain 'M' and resid 162 through 174 Processing helix chain 'N' and resid 13 through 41 Processing helix chain 'N' and resid 48 through 76 Processing helix chain 'N' and resid 95 through 124 Processing helix chain 'N' and resid 126 through 137 Processing helix chain 'N' and resid 137 through 159 Processing helix chain 'N' and resid 163 through 174 Processing helix chain 'O' and resid 13 through 41 Processing helix chain 'O' and resid 48 through 76 Processing helix chain 'O' and resid 95 through 125 Processing helix chain 'O' and resid 126 through 137 Processing helix chain 'O' and resid 137 through 159 Processing helix chain 'O' and resid 163 through 174 Processing helix chain 'P' and resid 13 through 42 Processing helix chain 'P' and resid 48 through 76 Processing helix chain 'P' and resid 95 through 125 Processing helix chain 'P' and resid 126 through 137 removed outlier: 3.733A pdb=" N HIS P 136 " --> pdb=" O PHE P 132 " (cutoff:3.500A) Processing helix chain 'P' and resid 137 through 159 Processing helix chain 'P' and resid 163 through 175 Processing helix chain 'Q' and resid 13 through 41 Processing helix chain 'Q' and resid 48 through 76 Processing helix chain 'Q' and resid 95 through 124 Processing helix chain 'Q' and resid 126 through 137 Processing helix chain 'Q' and resid 137 through 158 Processing helix chain 'Q' and resid 159 through 161 No H-bonds generated for 'chain 'Q' and resid 159 through 161' Processing helix chain 'Q' and resid 162 through 174 Processing helix chain 'R' and resid 13 through 43 Processing helix chain 'R' and resid 48 through 76 Processing helix chain 'R' and resid 95 through 124 Processing helix chain 'R' and resid 126 through 137 Processing helix chain 'R' and resid 137 through 159 Processing helix chain 'R' and resid 163 through 174 Processing helix chain 'S' and resid 13 through 41 Processing helix chain 'S' and resid 48 through 76 Processing helix chain 'S' and resid 95 through 124 Processing helix chain 'S' and resid 126 through 137 Processing helix chain 'S' and resid 137 through 158 Processing helix chain 'S' and resid 162 through 174 Processing helix chain 'T' and resid 13 through 43 Processing helix chain 'T' and resid 48 through 76 Processing helix chain 'T' and resid 95 through 125 Processing helix chain 'T' and resid 126 through 137 Processing helix chain 'T' and resid 137 through 158 Processing helix chain 'T' and resid 163 through 175 Processing helix chain 'U' and resid 13 through 41 Processing helix chain 'U' and resid 48 through 76 Processing helix chain 'U' and resid 95 through 124 Processing helix chain 'U' and resid 126 through 137 Processing helix chain 'U' and resid 137 through 160 removed outlier: 4.076A pdb=" N GLY U 160 " --> pdb=" O HIS U 156 " (cutoff:3.500A) Processing helix chain 'U' and resid 163 through 175 Processing helix chain 'V' and resid 13 through 41 Processing helix chain 'V' and resid 48 through 76 Processing helix chain 'V' and resid 95 through 124 Processing helix chain 'V' and resid 126 through 137 Processing helix chain 'V' and resid 137 through 158 Processing helix chain 'V' and resid 162 through 174 removed outlier: 3.509A pdb=" N TYR V 168 " --> pdb=" O GLY V 164 " (cutoff:3.500A) Processing helix chain 'W' and resid 13 through 43 Processing helix chain 'W' and resid 48 through 76 Processing helix chain 'W' and resid 95 through 124 Processing helix chain 'W' and resid 126 through 137 Processing helix chain 'W' and resid 137 through 158 Processing helix chain 'W' and resid 162 through 174 Processing helix chain 'X' and resid 13 through 41 Processing helix chain 'X' and resid 48 through 76 Processing helix chain 'X' and resid 95 through 124 Processing helix chain 'X' and resid 126 through 137 Processing helix chain 'X' and resid 137 through 159 Processing helix chain 'X' and resid 162 through 174 2679 hydrogen bonds defined for protein. 8037 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: 6.04 Time building geometry restraints manager: 3.31 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: 10039 1.33 - 1.45: 5545 1.45 - 1.58: 18016 1.58 - 1.70: 0 1.70 - 1.82: 216 Bond restraints: 33816 Sorted by residual: bond pdb=" CZ ARG D 76 " pdb=" NH2 ARG D 76 " ideal model delta sigma weight residual 1.330 1.285 0.045 1.30e-02 5.92e+03 1.21e+01 bond pdb=" CZ ARG A 157 " pdb=" NH2 ARG A 157 " ideal model delta sigma weight residual 1.330 1.288 0.042 1.30e-02 5.92e+03 1.07e+01 bond pdb=" CZ ARG R 76 " pdb=" NH2 ARG R 76 " ideal model delta sigma weight residual 1.330 1.288 0.042 1.30e-02 5.92e+03 1.02e+01 bond pdb=" CZ ARG Q 76 " pdb=" NH2 ARG Q 76 " ideal model delta sigma weight residual 1.330 1.289 0.041 1.30e-02 5.92e+03 1.00e+01 bond pdb=" CZ ARG K 63 " pdb=" NH2 ARG K 63 " ideal model delta sigma weight residual 1.330 1.289 0.041 1.30e-02 5.92e+03 9.92e+00 ... (remaining 33811 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.71: 31747 1.71 - 3.41: 11126 3.41 - 5.12: 2316 5.12 - 6.83: 255 6.83 - 8.53: 36 Bond angle restraints: 45480 Sorted by residual: angle pdb=" N ASP W 98 " pdb=" CA ASP W 98 " pdb=" C ASP W 98 " ideal model delta sigma weight residual 111.71 119.99 -8.28 1.15e+00 7.56e-01 5.18e+01 angle pdb=" CA ASP X 126 " pdb=" CB ASP X 126 " pdb=" CG ASP X 126 " ideal model delta sigma weight residual 112.60 106.78 5.82 1.00e+00 1.00e+00 3.39e+01 angle pdb=" CB HIS K 156 " pdb=" CG HIS K 156 " pdb=" CD2 HIS K 156 " ideal model delta sigma weight residual 131.20 124.20 7.00 1.30e+00 5.92e-01 2.90e+01 angle pdb=" CB HIS D 156 " pdb=" CG HIS D 156 " pdb=" CD2 HIS D 156 " ideal model delta sigma weight residual 131.20 124.21 6.99 1.30e+00 5.92e-01 2.89e+01 angle pdb=" CA PHE W 170 " pdb=" CB PHE W 170 " pdb=" CG PHE W 170 " ideal model delta sigma weight residual 113.80 108.47 5.33 1.00e+00 1.00e+00 2.84e+01 ... (remaining 45475 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.74: 18352 17.74 - 35.48: 1528 35.48 - 53.22: 377 53.22 - 70.96: 116 70.96 - 88.69: 51 Dihedral angle restraints: 20424 sinusoidal: 8472 harmonic: 11952 Sorted by residual: dihedral pdb=" N ASP W 98 " pdb=" C ASP W 98 " pdb=" CA ASP W 98 " pdb=" CB ASP W 98 " ideal model delta harmonic sigma weight residual 122.80 139.08 -16.28 0 2.50e+00 1.60e-01 4.24e+01 dihedral pdb=" C ASN K 11 " pdb=" N ASN K 11 " pdb=" CA ASN K 11 " pdb=" CB ASN K 11 " ideal model delta harmonic sigma weight residual -122.60 -137.80 15.20 0 2.50e+00 1.60e-01 3.69e+01 dihedral pdb=" C ARG U 68 " pdb=" N ARG U 68 " pdb=" CA ARG U 68 " pdb=" CB ARG U 68 " ideal model delta harmonic sigma weight residual -122.60 -137.61 15.01 0 2.50e+00 1.60e-01 3.60e+01 ... (remaining 20421 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.133: 3999 0.133 - 0.265: 806 0.265 - 0.397: 54 0.397 - 0.530: 9 0.530 - 0.662: 4 Chirality restraints: 4872 Sorted by residual: chirality pdb=" CA ASP W 98 " pdb=" N ASP W 98 " pdb=" C ASP W 98 " pdb=" CB ASP W 98 " both_signs ideal model delta sigma weight residual False 2.51 1.85 0.66 2.00e-01 2.50e+01 1.10e+01 chirality pdb=" CA ARG U 68 " pdb=" N ARG U 68 " pdb=" C ARG U 68 " pdb=" CB ARG U 68 " both_signs ideal model delta sigma weight residual False 2.51 1.91 0.60 2.00e-01 2.50e+01 8.95e+00 chirality pdb=" CA ASN K 11 " pdb=" N ASN K 11 " pdb=" C ASN K 11 " pdb=" CB ASN K 11 " both_signs ideal model delta sigma weight residual False 2.51 1.93 0.58 2.00e-01 2.50e+01 8.42e+00 ... (remaining 4869 not shown) Planarity restraints: 5952 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR D 34 " 0.189 2.00e-02 2.50e+03 1.06e-01 2.27e+02 pdb=" CG TYR D 34 " -0.044 2.00e-02 2.50e+03 pdb=" CD1 TYR D 34 " -0.093 2.00e-02 2.50e+03 pdb=" CD2 TYR D 34 " -0.082 2.00e-02 2.50e+03 pdb=" CE1 TYR D 34 " -0.064 2.00e-02 2.50e+03 pdb=" CE2 TYR D 34 " -0.066 2.00e-02 2.50e+03 pdb=" CZ TYR D 34 " -0.011 2.00e-02 2.50e+03 pdb=" OH TYR D 34 " 0.171 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR O 66 " 0.167 2.00e-02 2.50e+03 9.17e-02 1.68e+02 pdb=" CG TYR O 66 " -0.054 2.00e-02 2.50e+03 pdb=" CD1 TYR O 66 " -0.061 2.00e-02 2.50e+03 pdb=" CD2 TYR O 66 " -0.081 2.00e-02 2.50e+03 pdb=" CE1 TYR O 66 " -0.065 2.00e-02 2.50e+03 pdb=" CE2 TYR O 66 " -0.043 2.00e-02 2.50e+03 pdb=" CZ TYR O 66 " -0.004 2.00e-02 2.50e+03 pdb=" OH TYR O 66 " 0.142 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR G 12 " -0.152 2.00e-02 2.50e+03 8.43e-02 1.42e+02 pdb=" CG TYR G 12 " 0.047 2.00e-02 2.50e+03 pdb=" CD1 TYR G 12 " 0.070 2.00e-02 2.50e+03 pdb=" CD2 TYR G 12 " 0.060 2.00e-02 2.50e+03 pdb=" CE1 TYR G 12 " 0.045 2.00e-02 2.50e+03 pdb=" CE2 TYR G 12 " 0.051 2.00e-02 2.50e+03 pdb=" CZ TYR G 12 " 0.013 2.00e-02 2.50e+03 pdb=" OH TYR G 12 " -0.134 2.00e-02 2.50e+03 ... (remaining 5949 not shown) Histogram of nonbonded interaction distances: 2.51 - 2.98: 16909 2.98 - 3.46: 41041 3.46 - 3.94: 62376 3.94 - 4.42: 73108 4.42 - 4.90: 115582 Nonbonded interactions: 309016 Sorted by model distance: nonbonded pdb=" OH TYR R 27 " pdb=" OE2 GLU R 141 " model vdw 2.506 3.040 nonbonded pdb=" OH TYR L 27 " pdb=" OE2 GLU L 141 " model vdw 2.506 3.040 nonbonded pdb=" OH TYR K 27 " pdb=" OE2 GLU K 141 " model vdw 2.510 3.040 nonbonded pdb=" OD2 ASP B 44 " pdb=" OG SER W 6 " model vdw 2.511 3.040 nonbonded pdb=" OD2 ASP C 44 " pdb=" OG SER X 6 " model vdw 2.515 3.040 ... (remaining 309011 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 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' } 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: 0.410 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: 0.490 Check model and map are aligned: 0.100 Set scattering table: 0.090 Process input model: 28.610 Find NCS groups from input model: 0.900 Set up NCS constraints: 0.100 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.120 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 31.850 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6896 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 : 0.011 0.045 33816 Z= 0.701 Angle : 1.746 8.532 45480 Z= 1.180 Chirality : 0.100 0.662 4872 Planarity : 0.020 0.351 5952 Dihedral : 15.487 88.694 12744 Min Nonbonded Distance : 2.506 Molprobity Statistics. All-atom Clashscore : 0.50 Ramachandran Plot: Outliers : 0.76 % Allowed : 4.49 % Favored : 94.75 % Rotamer: Outliers : 4.31 % Allowed : 7.01 % Favored : 88.68 % Cbeta Deviations : 0.47 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.03 (0.12), residues: 4080 helix: 0.71 (0.08), residues: 3240 sheet: None (None), residues: 0 loop : -2.58 (0.18), residues: 840 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.018 0.002 ARG O 9 TYR 0.189 0.032 TYR D 34 PHE 0.103 0.020 PHE M 41 TRP 0.071 0.016 TRP P 93 HIS 0.023 0.005 HIS P 136 Details of bonding type rmsd covalent geometry : bond 0.01121 (33816) covalent geometry : angle 1.74574 (45480) hydrogen bonds : bond 0.10667 ( 2679) hydrogen bonds : angle 6.21598 ( 8037) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8160 Ramachandran restraints generated. 4080 Oldfield, 0 Emsley, 4080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8160 Ramachandran restraints generated. 4080 Oldfield, 0 Emsley, 4080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1973 residues out of total 3480 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 150 poor density : 1823 time to evaluate : 1.386 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: 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: 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: 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: 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: 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: symmetry clash revert: symmetry clash REVERT: A 45 ASP cc_start: 0.7008 (p0) cc_final: 0.6777 (p0) REVERT: B 60 GLU cc_start: 0.5324 (tp30) cc_final: 0.5090 (tp30) REVERT: B 87 LYS cc_start: 0.7496 (OUTLIER) cc_final: 0.7285 (ptmm) REVERT: B 145 ILE cc_start: 0.8112 (OUTLIER) cc_final: 0.7461 (mp) REVERT: E 107 GLU cc_start: 0.5048 (tp30) cc_final: 0.4692 (tp30) REVERT: G 34 TYR cc_start: 0.7156 (m-80) cc_final: 0.6870 (m-10) REVERT: G 44 ASP cc_start: 0.6910 (p0) cc_final: 0.6477 (p0) REVERT: G 107 GLU cc_start: 0.4897 (mm-30) cc_final: 0.4229 (mm-30) REVERT: G 162 GLU cc_start: 0.5539 (OUTLIER) cc_final: 0.5226 (pm20) REVERT: J 111 ASN cc_start: 0.6494 (t0) cc_final: 0.5984 (t0) REVERT: K 27 TYR cc_start: 0.6609 (OUTLIER) cc_final: 0.6213 (t80) REVERT: L 34 TYR cc_start: 0.6680 (m-80) cc_final: 0.6410 (m-10) REVERT: M 53 HIS cc_start: 0.6077 (t-90) cc_final: 0.5512 (t-90) REVERT: M 75 GLN cc_start: 0.7008 (OUTLIER) cc_final: 0.6731 (mp10) REVERT: M 144 LEU cc_start: 0.7463 (tp) cc_final: 0.6923 (tp) REVERT: N 34 TYR cc_start: 0.7076 (m-80) cc_final: 0.6809 (m-10) REVERT: N 74 ASN cc_start: 0.6599 (m-40) cc_final: 0.6391 (m-40) REVERT: N 107 GLU cc_start: 0.5440 (OUTLIER) cc_final: 0.5044 (mm-30) REVERT: N 116 ASP cc_start: 0.5600 (m-30) cc_final: 0.5314 (m-30) REVERT: P 8 ILE cc_start: 0.8125 (pt) cc_final: 0.7774 (pt) REVERT: P 52 SER cc_start: 0.5820 (t) cc_final: 0.5533 (p) REVERT: P 53 HIS cc_start: 0.6300 (t-170) cc_final: 0.5996 (t70) REVERT: Q 53 HIS cc_start: 0.5858 (t-170) cc_final: 0.5575 (t-90) REVERT: Q 136 HIS cc_start: 0.6586 (OUTLIER) cc_final: 0.6323 (p-80) REVERT: R 46 VAL cc_start: 0.7615 (t) cc_final: 0.7325 (t) REVERT: R 125 THR cc_start: 0.6977 (m) cc_final: 0.6757 (p) REVERT: R 131 ASP cc_start: 0.6309 (t70) cc_final: 0.6043 (t0) REVERT: U 11 ASN cc_start: 0.6911 (OUTLIER) cc_final: 0.6602 (p0) REVERT: U 144 LEU cc_start: 0.7271 (tp) cc_final: 0.6940 (tp) REVERT: V 63 ARG cc_start: 0.5264 (ttp-170) cc_final: 0.4917 (ttm-80) REVERT: V 112 GLN cc_start: 0.7038 (tp40) cc_final: 0.6756 (mm-40) REVERT: V 148 MET cc_start: 0.6296 (mmt) cc_final: 0.6050 (mmm) REVERT: X 112 GLN cc_start: 0.6723 (tp40) cc_final: 0.6274 (tp-100) REVERT: X 131 ASP cc_start: 0.5692 (t70) cc_final: 0.5341 (t0) outliers start: 150 outliers final: 42 residues processed: 1896 average time/residue: 0.2757 time to fit residues: 786.3523 Evaluate side-chains 1136 residues out of total 3480 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 1086 time to evaluate : 1.383 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 TYR Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain B residue 81 LEU Chi-restraints excluded: chain B residue 87 LYS Chi-restraints excluded: chain B residue 145 ILE Chi-restraints excluded: chain B residue 176 LYS Chi-restraints excluded: chain C residue 136 HIS Chi-restraints excluded: chain C residue 176 LYS Chi-restraints excluded: chain D residue 15 ASP Chi-restraints excluded: chain D residue 81 LEU Chi-restraints excluded: chain E residue 49 GLU Chi-restraints excluded: chain F residue 136 HIS Chi-restraints excluded: chain G residue 144 LEU Chi-restraints excluded: chain G residue 162 GLU Chi-restraints excluded: chain H residue 86 LYS Chi-restraints excluded: chain H residue 176 LYS Chi-restraints excluded: chain I residue 136 HIS Chi-restraints excluded: chain J residue 26 LEU Chi-restraints excluded: chain J residue 63 ARG Chi-restraints excluded: chain J residue 174 THR Chi-restraints excluded: chain K residue 27 TYR Chi-restraints excluded: chain K residue 81 LEU Chi-restraints excluded: chain K residue 136 HIS Chi-restraints excluded: chain L residue 23 LEU Chi-restraints excluded: chain L residue 136 HIS Chi-restraints excluded: chain L residue 176 LYS Chi-restraints excluded: chain M residue 26 LEU Chi-restraints excluded: chain M residue 75 GLN Chi-restraints excluded: chain M residue 136 HIS Chi-restraints excluded: chain N residue 107 GLU Chi-restraints excluded: chain P residue 87 LYS Chi-restraints excluded: chain P residue 136 HIS Chi-restraints excluded: chain P residue 162 GLU Chi-restraints excluded: chain P residue 176 LYS Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain Q residue 136 HIS Chi-restraints excluded: chain R residue 23 LEU Chi-restraints excluded: chain R residue 87 LYS Chi-restraints excluded: chain R residue 136 HIS Chi-restraints excluded: chain T residue 174 THR Chi-restraints excluded: chain U residue 11 ASN Chi-restraints excluded: chain U residue 81 LEU Chi-restraints excluded: chain V residue 15 ASP Chi-restraints excluded: chain V residue 136 HIS Chi-restraints excluded: chain W residue 8 ILE Chi-restraints excluded: chain W residue 87 LYS Chi-restraints excluded: chain X residue 8 ILE Chi-restraints excluded: chain X residue 87 LYS Chi-restraints excluded: chain X residue 95 LYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 197 optimal weight: 5.9990 chunk 388 optimal weight: 5.9990 chunk 215 optimal weight: 6.9990 chunk 20 optimal weight: 5.9990 chunk 132 optimal weight: 6.9990 chunk 261 optimal weight: 4.9990 chunk 248 optimal weight: 5.9990 chunk 207 optimal weight: 0.9990 chunk 401 optimal weight: 5.9990 chunk 155 optimal weight: 6.9990 chunk 244 optimal weight: 5.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 136 HIS B 136 HIS C 29 GLN C 83 GLN C 156 HIS D 53 HIS ** D 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 29 GLN F 11 ASN F 74 ASN F 156 HIS G 29 GLN G 53 HIS G 83 GLN H 11 ASN ** H 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 73 GLN K 151 HIS L 29 GLN L 53 HIS L 73 GLN M 25 ASN N 112 GLN O 75 GLN O 151 HIS P 10 GLN ** Q 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 83 GLN ** Q 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 29 GLN ** S 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 156 HIS ** T 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 75 GLN U 11 ASN ** U 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 53 HIS V 83 GLN W 73 GLN W 75 GLN ** W 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3182 r_free = 0.3182 target = 0.060885 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 23)----------------| | r_work = 0.3012 r_free = 0.3012 target = 0.053656 restraints weight = 119502.548| |-----------------------------------------------------------------------------| r_work (start): 0.3010 rms_B_bonded: 4.04 r_work: 0.2836 rms_B_bonded: 4.59 restraints_weight: 0.5000 r_work (final): 0.2836 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8678 moved from start: 0.3928 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 33816 Z= 0.233 Angle : 0.764 9.331 45480 Z= 0.401 Chirality : 0.045 0.217 4872 Planarity : 0.005 0.055 5952 Dihedral : 6.896 74.433 4643 Min Nonbonded Distance : 2.303 Molprobity Statistics. All-atom Clashscore : 12.38 Ramachandran Plot: Outliers : 0.27 % Allowed : 2.65 % Favored : 97.08 % Rotamer: Outliers : 5.11 % Allowed : 17.64 % Favored : 77.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.69 (0.13), residues: 4080 helix: 1.97 (0.09), residues: 3288 sheet: None (None), residues: 0 loop : -2.71 (0.18), residues: 792 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG M 43 TYR 0.055 0.003 TYR B 66 PHE 0.025 0.003 PHE S 137 TRP 0.017 0.002 TRP U 93 HIS 0.013 0.002 HIS V 128 Details of bonding type rmsd covalent geometry : bond 0.00496 (33816) covalent geometry : angle 0.76389 (45480) hydrogen bonds : bond 0.05180 ( 2679) hydrogen bonds : angle 4.29318 ( 8037) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8160 Ramachandran restraints generated. 4080 Oldfield, 0 Emsley, 4080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8160 Ramachandran restraints generated. 4080 Oldfield, 0 Emsley, 4080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1452 residues out of total 3480 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 178 poor density : 1274 time to evaluate : 1.412 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 15 ASP cc_start: 0.9321 (p0) cc_final: 0.8851 (p0) REVERT: A 16 VAL cc_start: 0.9276 (OUTLIER) cc_final: 0.9001 (t) REVERT: A 29 GLN cc_start: 0.9098 (tp40) cc_final: 0.8830 (tp40) REVERT: A 42 ASP cc_start: 0.9194 (t0) cc_final: 0.8879 (t0) REVERT: A 52 SER cc_start: 0.9451 (t) cc_final: 0.9172 (m) REVERT: A 107 GLU cc_start: 0.8754 (mm-30) cc_final: 0.8375 (mm-30) REVERT: A 112 GLN cc_start: 0.9364 (tp40) cc_final: 0.8825 (tp-100) REVERT: A 124 ARG cc_start: 0.9193 (mmt-90) cc_final: 0.8895 (mmt-90) REVERT: A 141 GLU cc_start: 0.8851 (tp30) cc_final: 0.8406 (tp30) REVERT: B 12 TYR cc_start: 0.8573 (t80) cc_final: 0.8331 (t80) REVERT: B 15 ASP cc_start: 0.9283 (m-30) cc_final: 0.8909 (p0) REVERT: B 17 GLU cc_start: 0.9289 (OUTLIER) cc_final: 0.9003 (tt0) REVERT: B 22 SER cc_start: 0.9687 (m) cc_final: 0.9439 (p) REVERT: B 53 HIS cc_start: 0.9081 (t70) cc_final: 0.8493 (t70) REVERT: B 81 LEU cc_start: 0.9386 (OUTLIER) cc_final: 0.9013 (mm) REVERT: B 104 MET cc_start: 0.9452 (ttp) cc_final: 0.8862 (ttm) REVERT: B 111 ASN cc_start: 0.9592 (t0) cc_final: 0.9385 (t0) REVERT: B 124 ARG cc_start: 0.9394 (tpp-160) cc_final: 0.8734 (mmm-85) REVERT: B 126 ASP cc_start: 0.8727 (t0) cc_final: 0.8423 (t0) REVERT: B 136 HIS cc_start: 0.9106 (OUTLIER) cc_final: 0.8057 (p-80) REVERT: B 139 ASP cc_start: 0.9047 (p0) cc_final: 0.8573 (p0) REVERT: B 144 LEU cc_start: 0.9677 (tp) cc_final: 0.9376 (tp) REVERT: B 148 MET cc_start: 0.9612 (mtt) cc_final: 0.8947 (mtm) REVERT: B 153 THR cc_start: 0.9449 (m) cc_final: 0.9184 (p) REVERT: C 42 ASP cc_start: 0.9282 (t70) cc_final: 0.9081 (t70) REVERT: C 64 GLU cc_start: 0.9414 (mm-30) cc_final: 0.9092 (mt-10) REVERT: C 126 ASP cc_start: 0.9095 (t0) cc_final: 0.8473 (t0) REVERT: C 132 PHE cc_start: 0.9362 (t80) cc_final: 0.9082 (t80) REVERT: C 141 GLU cc_start: 0.8559 (mm-30) cc_final: 0.8293 (mm-30) REVERT: C 168 TYR cc_start: 0.9190 (t80) cc_final: 0.8960 (t80) REVERT: D 61 GLU cc_start: 0.9548 (OUTLIER) cc_final: 0.9032 (tm-30) REVERT: D 66 TYR cc_start: 0.9503 (p90) cc_final: 0.9109 (p90) REVERT: D 68 ARG cc_start: 0.9267 (ttm-80) cc_final: 0.8724 (ttm-80) REVERT: D 72 MET cc_start: 0.9631 (tmm) cc_final: 0.9364 (tmm) REVERT: D 74 ASN cc_start: 0.9076 (m-40) cc_final: 0.8780 (m-40) REVERT: D 112 GLN cc_start: 0.9362 (tp40) cc_final: 0.8884 (tp40) REVERT: D 116 ASP cc_start: 0.9387 (m-30) cc_final: 0.8870 (m-30) REVERT: D 124 ARG cc_start: 0.9310 (mmp80) cc_final: 0.9039 (mmt-90) REVERT: D 126 ASP cc_start: 0.9105 (t0) cc_final: 0.8755 (t70) REVERT: D 135 THR cc_start: 0.8437 (m) cc_final: 0.8137 (p) REVERT: D 136 HIS cc_start: 0.9036 (OUTLIER) cc_final: 0.8546 (p90) REVERT: E 42 ASP cc_start: 0.9419 (t0) cc_final: 0.9097 (t0) REVERT: E 44 ASP cc_start: 0.9277 (p0) cc_final: 0.9036 (p0) REVERT: E 57 GLU cc_start: 0.9179 (mm-30) cc_final: 0.8969 (tp30) REVERT: E 62 LYS cc_start: 0.9395 (mmtm) cc_final: 0.9155 (mptt) REVERT: E 72 MET cc_start: 0.9498 (tmm) cc_final: 0.9279 (tmm) REVERT: E 111 ASN cc_start: 0.9345 (t0) cc_final: 0.8790 (t0) REVERT: E 112 GLN cc_start: 0.9184 (tp40) cc_final: 0.8813 (tp40) REVERT: E 116 ASP cc_start: 0.8965 (m-30) cc_final: 0.8635 (m-30) REVERT: E 136 HIS cc_start: 0.9060 (OUTLIER) cc_final: 0.8629 (p90) REVERT: E 143 LYS cc_start: 0.9400 (mtmm) cc_final: 0.9107 (mtmm) REVERT: E 168 TYR cc_start: 0.9178 (t80) cc_final: 0.8934 (t80) REVERT: F 17 GLU cc_start: 0.9131 (tt0) cc_final: 0.8700 (tt0) REVERT: F 42 ASP cc_start: 0.9089 (t70) cc_final: 0.8884 (t70) REVERT: F 44 ASP cc_start: 0.7996 (p0) cc_final: 0.7366 (p0) REVERT: F 52 SER cc_start: 0.9547 (t) cc_final: 0.9175 (m) REVERT: F 53 HIS cc_start: 0.9099 (t-170) cc_final: 0.8729 (t-90) REVERT: F 56 ARG cc_start: 0.9167 (tpp80) cc_final: 0.8882 (tpp80) REVERT: F 57 GLU cc_start: 0.9197 (mm-30) cc_final: 0.8810 (mm-30) REVERT: F 67 GLU cc_start: 0.8845 (mt-10) cc_final: 0.8603 (mt-10) REVERT: F 90 GLU cc_start: 0.8999 (mm-30) cc_final: 0.8575 (tp30) REVERT: F 104 MET cc_start: 0.9103 (ttp) cc_final: 0.8843 (ttm) REVERT: F 107 GLU cc_start: 0.9003 (tp30) cc_final: 0.8299 (tp30) REVERT: F 112 GLN cc_start: 0.9299 (tp40) cc_final: 0.8607 (tp-100) REVERT: F 140 GLU cc_start: 0.9536 (tp30) cc_final: 0.9331 (tp30) REVERT: F 168 TYR cc_start: 0.9393 (t80) cc_final: 0.9103 (t80) REVERT: F 170 PHE cc_start: 0.9492 (t80) cc_final: 0.9166 (t80) REVERT: G 34 TYR cc_start: 0.9244 (m-80) cc_final: 0.8874 (m-80) REVERT: G 53 HIS cc_start: 0.8746 (t-90) cc_final: 0.7897 (t-90) REVERT: G 57 GLU cc_start: 0.8821 (mt-10) cc_final: 0.8410 (mt-10) REVERT: G 61 GLU cc_start: 0.9371 (mt-10) cc_final: 0.9100 (tt0) REVERT: G 68 ARG cc_start: 0.9223 (ttp-110) cc_final: 0.8848 (ttp-110) REVERT: G 73 GLN cc_start: 0.9293 (tp40) cc_final: 0.8871 (tm-30) REVERT: G 104 MET cc_start: 0.9081 (tmm) cc_final: 0.8783 (tpp) REVERT: G 111 ASN cc_start: 0.9698 (t0) cc_final: 0.9462 (t0) REVERT: G 126 ASP cc_start: 0.8944 (t0) cc_final: 0.8605 (t0) REVERT: G 131 ASP cc_start: 0.9180 (OUTLIER) cc_final: 0.8907 (t0) REVERT: G 139 ASP cc_start: 0.9161 (p0) cc_final: 0.8830 (p0) REVERT: G 140 GLU cc_start: 0.9198 (mm-30) cc_final: 0.8613 (mp0) REVERT: G 169 LEU cc_start: 0.9663 (mt) cc_final: 0.9456 (mt) REVERT: G 172 ARG cc_start: 0.9108 (mmm160) cc_final: 0.8881 (mmp80) REVERT: H 35 LEU cc_start: 0.9615 (tp) cc_final: 0.9395 (tp) REVERT: H 53 HIS cc_start: 0.9135 (t70) cc_final: 0.8763 (t70) REVERT: H 61 GLU cc_start: 0.9465 (mt-10) cc_final: 0.9151 (tm-30) REVERT: H 62 LYS cc_start: 0.9565 (mmtm) cc_final: 0.8759 (mmtt) REVERT: H 67 GLU cc_start: 0.9056 (mm-30) cc_final: 0.8493 (mm-30) REVERT: H 101 LYS cc_start: 0.9109 (mtmt) cc_final: 0.8565 (mtmt) REVERT: H 111 ASN cc_start: 0.9641 (t0) cc_final: 0.9440 (t0) REVERT: I 42 ASP cc_start: 0.9241 (t70) cc_final: 0.9002 (t70) REVERT: I 60 GLU cc_start: 0.9227 (mm-30) cc_final: 0.8825 (tp30) REVERT: I 61 GLU cc_start: 0.9193 (mt-10) cc_final: 0.8932 (tm-30) REVERT: I 107 GLU cc_start: 0.9015 (tp30) cc_final: 0.8775 (tp30) REVERT: I 124 ARG cc_start: 0.9298 (mmp80) cc_final: 0.9012 (mmp80) REVERT: I 126 ASP cc_start: 0.9258 (t0) cc_final: 0.8937 (t0) REVERT: I 131 ASP cc_start: 0.9412 (OUTLIER) cc_final: 0.9197 (t0) REVERT: I 140 GLU cc_start: 0.8748 (mp0) cc_final: 0.8486 (mp0) REVERT: J 10 GLN cc_start: 0.8380 (tt0) cc_final: 0.7898 (tt0) REVERT: J 44 ASP cc_start: 0.8462 (p0) cc_final: 0.8006 (p0) REVERT: J 46 VAL cc_start: 0.9417 (t) cc_final: 0.9100 (p) REVERT: K 7 GLN cc_start: 0.8457 (OUTLIER) cc_final: 0.7485 (pm20) REVERT: K 42 ASP cc_start: 0.9303 (t70) cc_final: 0.8947 (t70) REVERT: K 56 ARG cc_start: 0.9071 (ttm-80) cc_final: 0.8431 (ttm-80) REVERT: K 57 GLU cc_start: 0.8438 (mm-30) cc_final: 0.8045 (mm-30) REVERT: K 71 LYS cc_start: 0.9438 (ttpt) cc_final: 0.9169 (ttpt) REVERT: K 72 MET cc_start: 0.9664 (tmm) cc_final: 0.9433 (tmm) REVERT: K 74 ASN cc_start: 0.9220 (m-40) cc_final: 0.8826 (m-40) REVERT: K 81 LEU cc_start: 0.9198 (OUTLIER) cc_final: 0.8555 (tt) REVERT: K 83 GLN cc_start: 0.9159 (mm-40) cc_final: 0.8857 (mm110) REVERT: K 126 ASP cc_start: 0.9290 (t0) cc_final: 0.8912 (t0) REVERT: K 136 HIS cc_start: 0.9195 (OUTLIER) cc_final: 0.8784 (p-80) REVERT: K 143 LYS cc_start: 0.9277 (mtmm) cc_final: 0.8968 (mtmm) REVERT: K 144 LEU cc_start: 0.9570 (tp) cc_final: 0.9219 (tt) REVERT: K 162 GLU cc_start: 0.8519 (pm20) cc_final: 0.8304 (pm20) REVERT: L 29 GLN cc_start: 0.9422 (tt0) cc_final: 0.8624 (tm-30) REVERT: L 34 TYR cc_start: 0.9317 (m-80) cc_final: 0.8803 (m-10) REVERT: L 67 GLU cc_start: 0.9201 (tm-30) cc_final: 0.8906 (tp30) REVERT: L 68 ARG cc_start: 0.8906 (ttp-110) cc_final: 0.8162 (ttp-170) REVERT: L 74 ASN cc_start: 0.9352 (m-40) cc_final: 0.8934 (m-40) REVERT: L 107 GLU cc_start: 0.9082 (mm-30) cc_final: 0.8602 (mm-30) REVERT: L 112 GLN cc_start: 0.9231 (tp40) cc_final: 0.8940 (tp40) REVERT: L 116 ASP cc_start: 0.8886 (m-30) cc_final: 0.8511 (m-30) REVERT: L 126 ASP cc_start: 0.9066 (t70) cc_final: 0.8851 (t0) REVERT: L 131 ASP cc_start: 0.9141 (OUTLIER) cc_final: 0.8889 (t0) REVERT: L 139 ASP cc_start: 0.9000 (t0) cc_final: 0.8546 (t0) REVERT: L 140 GLU cc_start: 0.8863 (mp0) cc_final: 0.8637 (mp0) REVERT: L 141 GLU cc_start: 0.8972 (OUTLIER) cc_final: 0.8720 (tt0) REVERT: L 143 LYS cc_start: 0.9466 (mtpt) cc_final: 0.9057 (mtmm) REVERT: M 46 VAL cc_start: 0.9478 (t) cc_final: 0.9129 (m) REVERT: M 60 GLU cc_start: 0.9317 (tp30) cc_final: 0.9072 (tp30) REVERT: M 63 ARG cc_start: 0.9027 (ttm-80) cc_final: 0.8792 (ttm-80) REVERT: M 75 GLN cc_start: 0.9480 (OUTLIER) cc_final: 0.8725 (mp10) REVERT: M 111 ASN cc_start: 0.9596 (t0) cc_final: 0.9393 (t0) REVERT: M 176 LYS cc_start: 0.8527 (OUTLIER) cc_final: 0.8094 (pttm) REVERT: N 42 ASP cc_start: 0.9004 (t70) cc_final: 0.8545 (t70) REVERT: N 44 ASP cc_start: 0.8391 (p0) cc_final: 0.7979 (p0) REVERT: N 52 SER cc_start: 0.9563 (t) cc_final: 0.9072 (m) REVERT: N 64 GLU cc_start: 0.9050 (mp0) cc_final: 0.8759 (mp0) REVERT: N 74 ASN cc_start: 0.9173 (m-40) cc_final: 0.8921 (m-40) REVERT: N 112 GLN cc_start: 0.8983 (tp40) cc_final: 0.8412 (tp40) REVERT: N 139 ASP cc_start: 0.9248 (t0) cc_final: 0.8959 (t0) REVERT: N 142 VAL cc_start: 0.9524 (t) cc_final: 0.9118 (p) REVERT: N 147 LYS cc_start: 0.9114 (ptpp) cc_final: 0.8622 (ptpp) REVERT: O 15 ASP cc_start: 0.9283 (p0) cc_final: 0.9081 (p0) REVERT: O 27 TYR cc_start: 0.9541 (m-80) cc_final: 0.9311 (m-80) REVERT: O 39 PHE cc_start: 0.8932 (m-10) cc_final: 0.8256 (m-10) REVERT: O 42 ASP cc_start: 0.9317 (t0) cc_final: 0.8870 (t70) REVERT: O 44 ASP cc_start: 0.8552 (p0) cc_final: 0.8306 (p0) REVERT: O 52 SER cc_start: 0.9444 (t) cc_final: 0.9162 (p) REVERT: O 64 GLU cc_start: 0.9341 (mt-10) cc_final: 0.9056 (mm-30) REVERT: O 66 TYR cc_start: 0.9406 (p90) cc_final: 0.9192 (p90) REVERT: O 68 ARG cc_start: 0.9205 (ttm-80) cc_final: 0.8993 (ttm-80) REVERT: O 71 LYS cc_start: 0.9480 (ttmm) cc_final: 0.9163 (tppp) REVERT: O 126 ASP cc_start: 0.8907 (t0) cc_final: 0.8645 (t0) REVERT: O 167 GLU cc_start: 0.8791 (mp0) cc_final: 0.8442 (mp0) REVERT: P 53 HIS cc_start: 0.9038 (t-170) cc_final: 0.8487 (t-90) REVERT: P 54 PHE cc_start: 0.9260 (t80) cc_final: 0.8730 (t80) REVERT: P 57 GLU cc_start: 0.8983 (mm-30) cc_final: 0.8541 (mm-30) REVERT: P 62 LYS cc_start: 0.9371 (mmpt) cc_final: 0.9084 (mmtm) REVERT: P 64 GLU cc_start: 0.9404 (tp30) cc_final: 0.8814 (tm-30) REVERT: P 74 ASN cc_start: 0.9056 (m-40) cc_final: 0.8831 (m-40) REVERT: P 87 LYS cc_start: 0.9404 (OUTLIER) cc_final: 0.9203 (ptpp) REVERT: P 107 GLU cc_start: 0.9232 (mm-30) cc_final: 0.8758 (mm-30) REVERT: P 139 ASP cc_start: 0.9184 (t70) cc_final: 0.8467 (t70) REVERT: P 143 LYS cc_start: 0.9477 (mtmt) cc_final: 0.9270 (mtmm) REVERT: Q 22 SER cc_start: 0.9469 (m) cc_final: 0.9256 (p) REVERT: Q 29 GLN cc_start: 0.8812 (tp40) cc_final: 0.8527 (tp40) REVERT: Q 53 HIS cc_start: 0.9287 (t-170) cc_final: 0.8617 (t-90) REVERT: Q 57 GLU cc_start: 0.9092 (mm-30) cc_final: 0.8855 (mm-30) REVERT: Q 72 MET cc_start: 0.9484 (tmm) cc_final: 0.9267 (tmm) REVERT: Q 104 MET cc_start: 0.9397 (ttt) cc_final: 0.9158 (ttm) REVERT: Q 107 GLU cc_start: 0.9207 (mm-30) cc_final: 0.8940 (mm-30) REVERT: Q 140 GLU cc_start: 0.9144 (mm-30) cc_final: 0.8585 (mp0) REVERT: Q 172 ARG cc_start: 0.9339 (mmp80) cc_final: 0.9133 (mmp80) REVERT: R 34 TYR cc_start: 0.9581 (m-10) cc_final: 0.9325 (m-10) REVERT: R 39 PHE cc_start: 0.8515 (m-80) cc_final: 0.7862 (m-80) REVERT: R 44 ASP cc_start: 0.8759 (p0) cc_final: 0.8446 (p0) REVERT: R 53 HIS cc_start: 0.8898 (t-90) cc_final: 0.8428 (m-70) REVERT: R 56 ARG cc_start: 0.9164 (mmm-85) cc_final: 0.8712 (mtt90) REVERT: R 68 ARG cc_start: 0.9133 (mtm-85) cc_final: 0.8844 (mtt-85) REVERT: S 68 ARG cc_start: 0.9177 (ptp-110) cc_final: 0.8853 (ptp90) REVERT: S 104 MET cc_start: 0.9237 (ttp) cc_final: 0.8551 (ttm) REVERT: S 135 THR cc_start: 0.9397 (m) cc_final: 0.9128 (p) REVERT: S 136 HIS cc_start: 0.9039 (OUTLIER) cc_final: 0.8533 (p-80) REVERT: S 144 LEU cc_start: 0.9550 (tp) cc_final: 0.9279 (tp) REVERT: S 148 MET cc_start: 0.9300 (ttm) cc_final: 0.8648 (mtp) REVERT: T 7 GLN cc_start: 0.7710 (pm20) cc_final: 0.7003 (pm20) REVERT: T 12 TYR cc_start: 0.8989 (t80) cc_final: 0.8560 (t80) REVERT: T 17 GLU cc_start: 0.9219 (tt0) cc_final: 0.8921 (tt0) REVERT: T 53 HIS cc_start: 0.9120 (t-170) cc_final: 0.8703 (t-90) REVERT: T 64 GLU cc_start: 0.9238 (mm-30) cc_final: 0.8865 (mm-30) REVERT: T 107 GLU cc_start: 0.9217 (tp30) cc_final: 0.8156 (tt0) REVERT: T 111 ASN cc_start: 0.9405 (t0) cc_final: 0.9193 (t0) REVERT: T 124 ARG cc_start: 0.9320 (mmp80) cc_final: 0.8933 (mmp80) REVERT: T 132 PHE cc_start: 0.9197 (t80) cc_final: 0.8829 (t80) REVERT: T 136 HIS cc_start: 0.8774 (OUTLIER) cc_final: 0.7745 (p-80) REVERT: T 144 LEU cc_start: 0.9622 (tp) cc_final: 0.9197 (tp) REVERT: T 172 ARG cc_start: 0.9310 (mmp-170) cc_final: 0.8920 (tpp80) REVERT: U 27 TYR cc_start: 0.9345 (m-80) cc_final: 0.9012 (m-80) REVERT: U 29 GLN cc_start: 0.9203 (tp40) cc_final: 0.8930 (tp40) REVERT: U 42 ASP cc_start: 0.9214 (t0) cc_final: 0.8897 (t0) REVERT: U 46 VAL cc_start: 0.9403 (t) cc_final: 0.9174 (p) REVERT: U 68 ARG cc_start: 0.8275 (ptt180) cc_final: 0.8069 (ptp90) REVERT: U 111 ASN cc_start: 0.9540 (t0) cc_final: 0.9308 (t0) REVERT: U 112 GLN cc_start: 0.9552 (tp40) cc_final: 0.9173 (tp40) REVERT: U 139 ASP cc_start: 0.9309 (t70) cc_final: 0.9030 (t0) REVERT: U 171 GLU cc_start: 0.9354 (tm-30) cc_final: 0.9105 (tm-30) REVERT: V 34 TYR cc_start: 0.9182 (m-10) cc_final: 0.8981 (m-10) REVERT: V 39 PHE cc_start: 0.9169 (m-80) cc_final: 0.8930 (m-80) REVERT: V 46 VAL cc_start: 0.9525 (t) cc_final: 0.9313 (p) REVERT: V 49 GLU cc_start: 0.9087 (tm-30) cc_final: 0.8722 (tm-30) REVERT: V 61 GLU cc_start: 0.9370 (mm-30) cc_final: 0.9086 (mm-30) REVERT: V 68 ARG cc_start: 0.9102 (ttp-110) cc_final: 0.8835 (mtp85) REVERT: V 112 GLN cc_start: 0.9340 (tp40) cc_final: 0.8959 (tp-100) REVERT: V 140 GLU cc_start: 0.9156 (mm-30) cc_final: 0.8874 (mp0) REVERT: V 148 MET cc_start: 0.9458 (mmt) cc_final: 0.9140 (mmm) REVERT: W 15 ASP cc_start: 0.9082 (t0) cc_final: 0.8824 (t0) REVERT: W 44 ASP cc_start: 0.9128 (p0) cc_final: 0.8607 (p0) REVERT: W 46 VAL cc_start: 0.9585 (t) cc_final: 0.9329 (p) REVERT: W 61 GLU cc_start: 0.9251 (mm-30) cc_final: 0.8892 (tm-30) REVERT: W 126 ASP cc_start: 0.9325 (t0) cc_final: 0.8572 (t70) REVERT: W 137 PHE cc_start: 0.9124 (m-80) cc_final: 0.8892 (m-10) REVERT: W 153 THR cc_start: 0.9103 (m) cc_final: 0.8830 (p) REVERT: X 53 HIS cc_start: 0.9045 (t-90) cc_final: 0.8670 (t-90) REVERT: X 60 GLU cc_start: 0.9270 (tp30) cc_final: 0.9009 (tp30) REVERT: X 63 ARG cc_start: 0.8575 (ttp-110) cc_final: 0.8242 (ttm110) REVERT: X 84 ASP cc_start: 0.9201 (m-30) cc_final: 0.8001 (m-30) REVERT: X 126 ASP cc_start: 0.8906 (t0) cc_final: 0.8609 (t0) REVERT: X 132 PHE cc_start: 0.9142 (t80) cc_final: 0.8576 (t80) outliers start: 178 outliers final: 86 residues processed: 1387 average time/residue: 0.2592 time to fit residues: 554.0283 Evaluate side-chains 1132 residues out of total 3480 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 105 poor density : 1027 time to evaluate : 1.376 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 VAL Chi-restraints excluded: chain A residue 27 TYR Chi-restraints excluded: chain A residue 131 ASP Chi-restraints excluded: chain A residue 138 LEU Chi-restraints excluded: chain B residue 17 GLU Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain B residue 31 SER Chi-restraints excluded: chain B residue 81 LEU Chi-restraints excluded: chain B residue 87 LYS Chi-restraints excluded: chain B residue 136 HIS Chi-restraints excluded: chain B residue 176 LYS Chi-restraints excluded: chain C residue 20 VAL Chi-restraints excluded: chain C residue 31 SER Chi-restraints excluded: chain C residue 52 SER Chi-restraints excluded: chain C residue 70 LEU Chi-restraints excluded: chain C residue 91 ASP Chi-restraints excluded: chain C residue 136 HIS Chi-restraints excluded: chain D residue 7 GLN Chi-restraints excluded: chain D residue 53 HIS Chi-restraints excluded: chain D residue 61 GLU Chi-restraints excluded: chain D residue 81 LEU Chi-restraints excluded: chain D residue 136 HIS Chi-restraints excluded: chain E residue 131 ASP Chi-restraints excluded: chain E residue 136 HIS Chi-restraints excluded: chain F residue 11 ASN Chi-restraints excluded: chain F residue 81 LEU Chi-restraints excluded: chain F residue 136 HIS Chi-restraints excluded: chain F residue 153 THR Chi-restraints excluded: chain G residue 31 SER Chi-restraints excluded: chain G residue 131 ASP Chi-restraints excluded: chain G residue 144 LEU Chi-restraints excluded: chain G residue 145 ILE Chi-restraints excluded: chain H residue 26 LEU Chi-restraints excluded: chain H residue 31 SER Chi-restraints excluded: chain H residue 136 HIS Chi-restraints excluded: chain H residue 176 LYS Chi-restraints excluded: chain I residue 23 LEU Chi-restraints excluded: chain I residue 45 ASP Chi-restraints excluded: chain I residue 81 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 131 ASP Chi-restraints excluded: chain I residue 136 HIS Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 26 LEU Chi-restraints excluded: chain J residue 52 SER Chi-restraints excluded: chain J residue 63 ARG Chi-restraints excluded: chain J residue 73 GLN Chi-restraints excluded: chain J residue 109 LYS Chi-restraints excluded: chain J residue 131 ASP Chi-restraints excluded: chain J residue 136 HIS Chi-restraints excluded: chain K residue 7 GLN Chi-restraints excluded: chain K residue 27 TYR Chi-restraints excluded: chain K residue 81 LEU Chi-restraints excluded: chain K residue 136 HIS Chi-restraints excluded: chain L residue 26 LEU Chi-restraints excluded: chain L residue 91 ASP Chi-restraints excluded: chain L residue 131 ASP Chi-restraints excluded: chain L residue 136 HIS Chi-restraints excluded: chain L residue 141 GLU Chi-restraints excluded: chain L residue 176 LYS Chi-restraints excluded: chain M residue 14 THR Chi-restraints excluded: chain M residue 26 LEU Chi-restraints excluded: chain M residue 31 SER Chi-restraints excluded: chain M residue 75 GLN Chi-restraints excluded: chain M residue 136 HIS Chi-restraints excluded: chain M residue 176 LYS Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 58 LEU Chi-restraints excluded: chain O residue 131 ASP Chi-restraints excluded: chain O residue 136 HIS Chi-restraints excluded: chain P residue 58 LEU Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 87 LYS Chi-restraints excluded: chain P residue 90 GLU Chi-restraints excluded: chain P residue 136 HIS Chi-restraints excluded: chain P residue 145 ILE Chi-restraints excluded: chain P residue 176 LYS Chi-restraints excluded: chain Q residue 13 SER Chi-restraints excluded: chain Q residue 23 LEU Chi-restraints excluded: chain Q residue 31 SER Chi-restraints excluded: chain Q residue 52 SER Chi-restraints excluded: chain Q residue 84 ASP Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain Q residue 136 HIS Chi-restraints excluded: chain R residue 23 LEU Chi-restraints excluded: chain R residue 31 SER Chi-restraints excluded: chain R residue 87 LYS Chi-restraints excluded: chain R residue 136 HIS Chi-restraints excluded: chain S residue 136 HIS Chi-restraints excluded: chain T residue 84 ASP Chi-restraints excluded: chain T residue 86 LYS Chi-restraints excluded: chain T residue 136 HIS Chi-restraints excluded: chain U residue 14 THR Chi-restraints excluded: chain U residue 23 LEU Chi-restraints excluded: chain U residue 31 SER Chi-restraints excluded: chain U residue 58 LEU Chi-restraints excluded: chain U residue 136 HIS Chi-restraints excluded: chain V residue 31 SER Chi-restraints excluded: chain V residue 136 HIS Chi-restraints excluded: chain W residue 8 ILE Chi-restraints excluded: chain W residue 171 GLU Chi-restraints excluded: chain X residue 8 ILE Chi-restraints excluded: chain X residue 16 VAL Chi-restraints excluded: chain X residue 87 LYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 382 optimal weight: 9.9990 chunk 147 optimal weight: 9.9990 chunk 32 optimal weight: 6.9990 chunk 224 optimal weight: 0.9990 chunk 98 optimal weight: 8.9990 chunk 149 optimal weight: 5.9990 chunk 205 optimal weight: 6.9990 chunk 377 optimal weight: 1.9990 chunk 362 optimal weight: 9.9990 chunk 207 optimal weight: 0.8980 chunk 262 optimal weight: 20.0000 overall best weight: 3.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 83 GLN B 136 HIS C 29 GLN C 75 GLN C 83 GLN D 53 HIS ** D 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 83 GLN G 111 ASN H 21 ASN ** H 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 74 ASN K 73 GLN K 156 HIS ** L 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 11 ASN N 21 ASN ** N 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 75 GLN ** Q 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 29 GLN ** R 136 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 7 GLN S 74 ASN S 75 GLN ** T 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 29 GLN T 75 GLN U 11 ASN U 75 GLN V 29 GLN V 53 HIS V 75 GLN W 73 GLN ** W 156 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3195 r_free = 0.3195 target = 0.061395 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3027 r_free = 0.3027 target = 0.054154 restraints weight = 119009.564| |-----------------------------------------------------------------------------| r_work (start): 0.3025 rms_B_bonded: 4.08 r_work: 0.2851 rms_B_bonded: 4.65 restraints_weight: 0.5000 r_work (final): 0.2851 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8687 moved from start: 0.4538 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 33816 Z= 0.192 Angle : 0.705 8.768 45480 Z= 0.369 Chirality : 0.042 0.198 4872 Planarity : 0.004 0.059 5952 Dihedral : 6.337 59.489 4601 Min Nonbonded Distance : 2.389 Molprobity Statistics. All-atom Clashscore : 13.13 Ramachandran Plot: Outliers : 0.22 % Allowed : 2.94 % Favored : 96.84 % Rotamer: Outliers : 5.32 % Allowed : 19.63 % Favored : 75.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.76 (0.13), residues: 4080 helix: 2.01 (0.09), residues: 3288 sheet: None (None), residues: 0 loop : -2.62 (0.18), residues: 792 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG G 63 TYR 0.037 0.003 TYR Q 66 PHE 0.027 0.003 PHE U 39 TRP 0.007 0.001 TRP U 93 HIS 0.016 0.001 HIS B 136 Details of bonding type rmsd covalent geometry : bond 0.00421 (33816) covalent geometry : angle 0.70476 (45480) hydrogen bonds : bond 0.04515 ( 2679) hydrogen bonds : angle 4.16402 ( 8037) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8160 Ramachandran restraints generated. 4080 Oldfield, 0 Emsley, 4080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8160 Ramachandran restraints generated. 4080 Oldfield, 0 Emsley, 4080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1381 residues out of total 3480 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 185 poor density : 1196 time to evaluate : 1.262 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: 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 15 ASP cc_start: 0.9308 (p0) cc_final: 0.9029 (p0) REVERT: A 16 VAL cc_start: 0.9285 (OUTLIER) cc_final: 0.9016 (t) REVERT: A 29 GLN cc_start: 0.9129 (tp40) cc_final: 0.8842 (tp40) REVERT: A 42 ASP cc_start: 0.9248 (t0) cc_final: 0.8838 (t0) REVERT: A 52 SER cc_start: 0.9450 (t) cc_final: 0.9173 (m) REVERT: A 63 ARG cc_start: 0.8694 (ttm-80) cc_final: 0.8478 (ttp80) REVERT: A 107 GLU cc_start: 0.8850 (mm-30) cc_final: 0.8359 (mm-30) REVERT: A 112 GLN cc_start: 0.9299 (tp40) cc_final: 0.8737 (tp-100) REVERT: A 124 ARG cc_start: 0.9238 (mmt-90) cc_final: 0.8984 (mmt-90) REVERT: A 141 GLU cc_start: 0.8865 (tp30) cc_final: 0.7807 (tp30) REVERT: B 22 SER cc_start: 0.9678 (m) cc_final: 0.9427 (p) REVERT: B 48 LEU cc_start: 0.9461 (mt) cc_final: 0.9172 (mt) REVERT: B 53 HIS cc_start: 0.8989 (t70) cc_final: 0.8421 (t70) REVERT: B 57 GLU cc_start: 0.9076 (mm-30) cc_final: 0.8682 (mm-30) REVERT: B 63 ARG cc_start: 0.9344 (ttp80) cc_final: 0.9003 (ttp80) REVERT: B 64 GLU cc_start: 0.9368 (mm-30) cc_final: 0.8715 (mm-30) REVERT: B 66 TYR cc_start: 0.9312 (p90) cc_final: 0.9070 (p90) REVERT: B 90 GLU cc_start: 0.9000 (mm-30) cc_final: 0.8567 (tp30) REVERT: B 98 ASP cc_start: 0.9459 (t0) cc_final: 0.9192 (m-30) REVERT: B 104 MET cc_start: 0.9395 (ttp) cc_final: 0.9026 (ttm) REVERT: B 112 GLN cc_start: 0.9400 (tp40) cc_final: 0.8959 (tp-100) REVERT: B 126 ASP cc_start: 0.8728 (t0) cc_final: 0.8427 (t0) REVERT: B 140 GLU cc_start: 0.8503 (mp0) cc_final: 0.8245 (mp0) REVERT: B 148 MET cc_start: 0.9568 (mtt) cc_final: 0.9335 (mtp) REVERT: B 153 THR cc_start: 0.9399 (m) cc_final: 0.9157 (p) REVERT: C 12 TYR cc_start: 0.8521 (t80) cc_final: 0.7993 (t80) REVERT: C 29 GLN cc_start: 0.9294 (tt0) cc_final: 0.8861 (tp40) REVERT: C 42 ASP cc_start: 0.9324 (t70) cc_final: 0.9029 (t70) REVERT: C 44 ASP cc_start: 0.8754 (p0) cc_final: 0.8370 (p0) REVERT: C 64 GLU cc_start: 0.9379 (mm-30) cc_final: 0.8956 (tm-30) REVERT: C 68 ARG cc_start: 0.8948 (mtt180) cc_final: 0.8690 (mtt180) REVERT: C 104 MET cc_start: 0.9054 (ttm) cc_final: 0.8797 (tpp) REVERT: C 107 GLU cc_start: 0.8911 (tp30) cc_final: 0.7462 (tp30) REVERT: C 132 PHE cc_start: 0.9285 (t80) cc_final: 0.8897 (t80) REVERT: C 172 ARG cc_start: 0.9380 (tpp-160) cc_final: 0.9167 (tpp-160) REVERT: C 176 LYS cc_start: 0.8049 (OUTLIER) cc_final: 0.7724 (ttmm) REVERT: D 11 ASN cc_start: 0.8836 (t0) cc_final: 0.8444 (t0) REVERT: D 52 SER cc_start: 0.9436 (t) cc_final: 0.8933 (p) REVERT: D 61 GLU cc_start: 0.9535 (mt-10) cc_final: 0.9060 (tm-30) REVERT: D 68 ARG cc_start: 0.9352 (ttm-80) cc_final: 0.8910 (ttm-80) REVERT: D 72 MET cc_start: 0.9604 (tmm) cc_final: 0.9248 (tmm) REVERT: D 74 ASN cc_start: 0.9124 (m-40) cc_final: 0.8644 (m-40) REVERT: D 83 GLN cc_start: 0.8922 (OUTLIER) cc_final: 0.8616 (mm110) REVERT: D 84 ASP cc_start: 0.8984 (m-30) cc_final: 0.8549 (t0) REVERT: D 104 MET cc_start: 0.9084 (OUTLIER) cc_final: 0.8870 (ttm) REVERT: D 112 GLN cc_start: 0.9300 (tp40) cc_final: 0.8714 (tp40) REVERT: D 116 ASP cc_start: 0.9357 (m-30) cc_final: 0.8819 (m-30) REVERT: D 124 ARG cc_start: 0.9299 (mmp80) cc_final: 0.9085 (mmt-90) REVERT: D 135 THR cc_start: 0.8292 (m) cc_final: 0.7979 (p) REVERT: D 136 HIS cc_start: 0.8914 (OUTLIER) cc_final: 0.8674 (p90) REVERT: E 11 ASN cc_start: 0.8859 (t0) cc_final: 0.8554 (t0) REVERT: E 12 TYR cc_start: 0.9094 (t80) cc_final: 0.8571 (t80) REVERT: E 44 ASP cc_start: 0.9245 (p0) cc_final: 0.8668 (p0) REVERT: E 48 LEU cc_start: 0.9403 (mt) cc_final: 0.9067 (mt) REVERT: E 52 SER cc_start: 0.9348 (t) cc_final: 0.8965 (m) REVERT: E 60 GLU cc_start: 0.9253 (tp30) cc_final: 0.9047 (tp30) REVERT: E 68 ARG cc_start: 0.9161 (ttm110) cc_final: 0.8674 (ttm110) REVERT: E 72 MET cc_start: 0.9495 (tmm) cc_final: 0.9207 (tmm) REVERT: E 104 MET cc_start: 0.9051 (tpp) cc_final: 0.8808 (tpp) REVERT: E 112 GLN cc_start: 0.9202 (tp40) cc_final: 0.8625 (tp40) REVERT: E 116 ASP cc_start: 0.8944 (m-30) cc_final: 0.8537 (m-30) REVERT: E 125 THR cc_start: 0.9481 (m) cc_final: 0.8899 (p) REVERT: E 131 ASP cc_start: 0.9294 (OUTLIER) cc_final: 0.9018 (t0) REVERT: E 136 HIS cc_start: 0.8965 (OUTLIER) cc_final: 0.8247 (p90) REVERT: E 141 GLU cc_start: 0.8495 (OUTLIER) cc_final: 0.8175 (tm-30) REVERT: E 168 TYR cc_start: 0.9105 (t80) cc_final: 0.8842 (t80) REVERT: E 171 GLU cc_start: 0.8953 (OUTLIER) cc_final: 0.8576 (tm-30) REVERT: F 15 ASP cc_start: 0.9215 (p0) cc_final: 0.8840 (p0) REVERT: F 17 GLU cc_start: 0.9031 (tt0) cc_final: 0.8679 (tt0) REVERT: F 42 ASP cc_start: 0.9112 (t70) cc_final: 0.8821 (t0) REVERT: F 44 ASP cc_start: 0.8155 (p0) cc_final: 0.7537 (p0) REVERT: F 52 SER cc_start: 0.9453 (t) cc_final: 0.9126 (m) REVERT: F 56 ARG cc_start: 0.9175 (tpp80) cc_final: 0.8782 (tpp80) REVERT: F 57 GLU cc_start: 0.9180 (mm-30) cc_final: 0.8974 (tm-30) REVERT: F 67 GLU cc_start: 0.8886 (mt-10) cc_final: 0.8523 (mt-10) REVERT: F 68 ARG cc_start: 0.9022 (mtm-85) cc_final: 0.8706 (mtm-85) REVERT: F 79 ARG cc_start: 0.8960 (mmp80) cc_final: 0.8609 (mmp80) REVERT: F 81 LEU cc_start: 0.9322 (OUTLIER) cc_final: 0.8955 (mt) REVERT: F 104 MET cc_start: 0.8909 (ttp) cc_final: 0.8652 (ttm) REVERT: F 112 GLN cc_start: 0.9309 (tp40) cc_final: 0.8584 (tp-100) REVERT: F 124 ARG cc_start: 0.9183 (mmm160) cc_final: 0.8944 (mmt90) REVERT: F 153 THR cc_start: 0.9074 (m) cc_final: 0.8744 (p) REVERT: F 170 PHE cc_start: 0.9449 (t80) cc_final: 0.9218 (t80) REVERT: G 53 HIS cc_start: 0.8796 (t-90) cc_final: 0.8026 (t-90) REVERT: G 56 ARG cc_start: 0.9101 (ttm-80) cc_final: 0.8843 (ttm-80) REVERT: G 57 GLU cc_start: 0.8798 (mt-10) cc_final: 0.8350 (mt-10) REVERT: G 63 ARG cc_start: 0.9193 (ttm110) cc_final: 0.8907 (ttm110) REVERT: G 64 GLU cc_start: 0.8896 (mt-10) cc_final: 0.8558 (mt-10) REVERT: G 72 MET cc_start: 0.9659 (tmm) cc_final: 0.9400 (tmm) REVERT: G 73 GLN cc_start: 0.9247 (tp40) cc_final: 0.8870 (tm-30) REVERT: G 131 ASP cc_start: 0.9145 (OUTLIER) cc_final: 0.8924 (t0) REVERT: G 140 GLU cc_start: 0.9178 (mm-30) cc_final: 0.8967 (mt-10) REVERT: G 169 LEU cc_start: 0.9657 (mt) cc_final: 0.9433 (mt) REVERT: H 23 LEU cc_start: 0.9695 (tp) cc_final: 0.9417 (tp) REVERT: H 35 LEU cc_start: 0.9641 (tp) cc_final: 0.9329 (tp) REVERT: H 68 ARG cc_start: 0.9182 (ptp-110) cc_final: 0.8844 (ptp90) REVERT: H 101 LYS cc_start: 0.9091 (mtmt) cc_final: 0.8512 (mtmt) REVERT: H 171 GLU cc_start: 0.9261 (tm-30) cc_final: 0.9008 (tm-30) REVERT: I 42 ASP cc_start: 0.9201 (t70) cc_final: 0.8851 (t0) REVERT: I 60 GLU cc_start: 0.9161 (mm-30) cc_final: 0.8879 (mm-30) REVERT: I 61 GLU cc_start: 0.9246 (mt-10) cc_final: 0.9013 (tm-30) REVERT: I 64 GLU cc_start: 0.9388 (mm-30) cc_final: 0.8947 (mp0) REVERT: I 68 ARG cc_start: 0.9119 (ttp-170) cc_final: 0.8206 (ttp80) REVERT: I 104 MET cc_start: 0.9336 (ttp) cc_final: 0.9076 (ttm) REVERT: I 124 ARG cc_start: 0.9256 (mmp80) cc_final: 0.8859 (mmp80) REVERT: I 126 ASP cc_start: 0.9188 (t0) cc_final: 0.8830 (t0) REVERT: I 140 GLU cc_start: 0.8777 (mp0) cc_final: 0.8522 (mp0) REVERT: I 148 MET cc_start: 0.9459 (ttm) cc_final: 0.9184 (ttm) REVERT: I 168 TYR cc_start: 0.9494 (t80) cc_final: 0.9219 (t80) REVERT: J 44 ASP cc_start: 0.8575 (p0) cc_final: 0.8160 (p0) REVERT: J 68 ARG cc_start: 0.9259 (mtt90) cc_final: 0.8824 (mtm-85) REVERT: J 126 ASP cc_start: 0.9094 (t0) cc_final: 0.8787 (t0) REVERT: K 7 GLN cc_start: 0.8416 (OUTLIER) cc_final: 0.7201 (pm20) REVERT: K 42 ASP cc_start: 0.9358 (t70) cc_final: 0.8899 (t70) REVERT: K 56 ARG cc_start: 0.9065 (ttm-80) cc_final: 0.8508 (ttm-80) REVERT: K 71 LYS cc_start: 0.9445 (ttpt) cc_final: 0.9146 (ttpt) REVERT: K 72 MET cc_start: 0.9670 (tmm) cc_final: 0.9456 (ppp) REVERT: K 74 ASN cc_start: 0.9196 (m-40) cc_final: 0.8786 (m-40) REVERT: K 81 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8454 (mm) REVERT: K 107 GLU cc_start: 0.9143 (tp30) cc_final: 0.8897 (mm-30) REVERT: K 126 ASP cc_start: 0.9320 (t0) cc_final: 0.8931 (t0) REVERT: K 132 PHE cc_start: 0.9165 (t80) cc_final: 0.8857 (t80) REVERT: K 136 HIS cc_start: 0.9103 (OUTLIER) cc_final: 0.8437 (p-80) REVERT: K 143 LYS cc_start: 0.9319 (mtmm) cc_final: 0.9046 (mtmm) REVERT: L 12 TYR cc_start: 0.8749 (t80) cc_final: 0.8107 (t80) REVERT: L 29 GLN cc_start: 0.9413 (tt0) cc_final: 0.8742 (tm-30) REVERT: L 52 SER cc_start: 0.9496 (OUTLIER) cc_final: 0.9108 (p) REVERT: L 56 ARG cc_start: 0.9025 (mmt90) cc_final: 0.8591 (mtt-85) REVERT: L 67 GLU cc_start: 0.9243 (tm-30) cc_final: 0.8904 (tp30) REVERT: L 74 ASN cc_start: 0.9359 (m-40) cc_final: 0.8862 (m-40) REVERT: L 112 GLN cc_start: 0.9238 (tp40) cc_final: 0.8509 (tp-100) REVERT: L 116 ASP cc_start: 0.8840 (m-30) cc_final: 0.7994 (m-30) REVERT: L 126 ASP cc_start: 0.9037 (t70) cc_final: 0.8765 (t0) REVERT: L 139 ASP cc_start: 0.9006 (t70) cc_final: 0.8631 (t0) REVERT: L 143 LYS cc_start: 0.9541 (mtpt) cc_final: 0.9198 (mtmm) REVERT: L 172 ARG cc_start: 0.9263 (mmp-170) cc_final: 0.8770 (mmp-170) REVERT: M 10 GLN cc_start: 0.9054 (OUTLIER) cc_final: 0.8299 (tm-30) REVERT: M 46 VAL cc_start: 0.9376 (t) cc_final: 0.9164 (m) REVERT: M 56 ARG cc_start: 0.9286 (tpp80) cc_final: 0.8788 (ttm-80) REVERT: M 63 ARG cc_start: 0.9034 (ttm-80) cc_final: 0.8819 (ttm-80) REVERT: M 75 GLN cc_start: 0.9422 (OUTLIER) cc_final: 0.8668 (mp10) REVERT: M 111 ASN cc_start: 0.9604 (t0) cc_final: 0.9379 (t0) REVERT: M 176 LYS cc_start: 0.8578 (OUTLIER) cc_final: 0.8216 (pttm) REVERT: N 34 TYR cc_start: 0.9563 (m-10) cc_final: 0.9275 (m-10) REVERT: N 42 ASP cc_start: 0.9047 (t70) cc_final: 0.8466 (t70) REVERT: N 44 ASP cc_start: 0.8189 (p0) cc_final: 0.7729 (p0) REVERT: N 51 VAL cc_start: 0.9781 (t) cc_final: 0.9559 (p) REVERT: N 52 SER cc_start: 0.9560 (t) cc_final: 0.9077 (m) REVERT: N 53 HIS cc_start: 0.9143 (t-170) cc_final: 0.8835 (t-170) REVERT: N 64 GLU cc_start: 0.9193 (OUTLIER) cc_final: 0.8662 (mp0) REVERT: N 74 ASN cc_start: 0.9102 (m-40) cc_final: 0.8768 (m-40) REVERT: N 112 GLN cc_start: 0.9045 (tp40) cc_final: 0.7784 (tp-100) REVERT: N 116 ASP cc_start: 0.9213 (m-30) cc_final: 0.8303 (m-30) REVERT: N 137 PHE cc_start: 0.8959 (m-80) cc_final: 0.8580 (m-80) REVERT: N 140 GLU cc_start: 0.8798 (mp0) cc_final: 0.8303 (mp0) REVERT: O 15 ASP cc_start: 0.9294 (p0) cc_final: 0.8843 (p0) REVERT: O 39 PHE cc_start: 0.8930 (m-10) cc_final: 0.8259 (m-10) REVERT: O 42 ASP cc_start: 0.9290 (t0) cc_final: 0.8604 (t70) REVERT: O 44 ASP cc_start: 0.8627 (p0) cc_final: 0.8192 (p0) REVERT: O 64 GLU cc_start: 0.9329 (mt-10) cc_final: 0.9093 (mm-30) REVERT: O 66 TYR cc_start: 0.9357 (p90) cc_final: 0.9123 (p90) REVERT: O 68 ARG cc_start: 0.9245 (ttm-80) cc_final: 0.8758 (ttm110) REVERT: O 71 LYS cc_start: 0.9495 (ttmm) cc_final: 0.9083 (tppp) REVERT: O 124 ARG cc_start: 0.9175 (mmt-90) cc_final: 0.8913 (mmt-90) REVERT: O 126 ASP cc_start: 0.8886 (t0) cc_final: 0.8578 (t0) REVERT: O 136 HIS cc_start: 0.9117 (OUTLIER) cc_final: 0.8669 (p-80) REVERT: O 141 GLU cc_start: 0.8919 (mm-30) cc_final: 0.8598 (mm-30) REVERT: O 172 ARG cc_start: 0.9351 (tpp-160) cc_final: 0.8895 (tpp80) REVERT: P 42 ASP cc_start: 0.9064 (t0) cc_final: 0.8810 (t70) REVERT: P 53 HIS cc_start: 0.9087 (t-170) cc_final: 0.8526 (t-90) REVERT: P 54 PHE cc_start: 0.9153 (t80) cc_final: 0.8821 (t80) REVERT: P 57 GLU cc_start: 0.9040 (mm-30) cc_final: 0.8599 (mm-30) REVERT: P 61 GLU cc_start: 0.9453 (mt-10) cc_final: 0.9001 (tm-30) REVERT: P 62 LYS cc_start: 0.9311 (mmpt) cc_final: 0.9010 (mmmt) REVERT: P 64 GLU cc_start: 0.9464 (tp30) cc_final: 0.8866 (tm-30) REVERT: P 107 GLU cc_start: 0.9228 (mm-30) cc_final: 0.8937 (mm-30) REVERT: P 131 ASP cc_start: 0.9449 (OUTLIER) cc_final: 0.9249 (t0) REVERT: P 135 THR cc_start: 0.9170 (t) cc_final: 0.8694 (p) REVERT: P 139 ASP cc_start: 0.8924 (t70) cc_final: 0.8270 (p0) REVERT: P 140 GLU cc_start: 0.9140 (mm-30) cc_final: 0.7739 (mm-30) REVERT: P 148 MET cc_start: 0.9461 (mmm) cc_final: 0.9227 (mtt) REVERT: P 165 LEU cc_start: 0.9784 (tt) cc_final: 0.9442 (pp) REVERT: Q 22 SER cc_start: 0.9477 (m) cc_final: 0.9248 (p) REVERT: Q 43 ARG cc_start: 0.8797 (OUTLIER) cc_final: 0.8211 (mtm-85) REVERT: Q 45 ASP cc_start: 0.8957 (p0) cc_final: 0.8457 (p0) REVERT: Q 46 VAL cc_start: 0.9301 (t) cc_final: 0.9087 (p) REVERT: Q 53 HIS cc_start: 0.9203 (t-170) cc_final: 0.8520 (t-90) REVERT: Q 57 GLU cc_start: 0.9244 (mm-30) cc_final: 0.8912 (mm-30) REVERT: Q 67 GLU cc_start: 0.9100 (mt-10) cc_final: 0.8515 (mp0) REVERT: Q 84 ASP cc_start: 0.8943 (OUTLIER) cc_final: 0.8556 (m-30) REVERT: Q 104 MET cc_start: 0.9299 (ttt) cc_final: 0.9075 (ttm) REVERT: Q 107 GLU cc_start: 0.9052 (mm-30) cc_final: 0.8757 (mm-30) REVERT: Q 112 GLN cc_start: 0.9140 (tp40) cc_final: 0.8807 (tp40) REVERT: Q 136 HIS cc_start: 0.9218 (OUTLIER) cc_final: 0.8663 (p-80) REVERT: Q 172 ARG cc_start: 0.9387 (mmp80) cc_final: 0.9116 (mmp80) REVERT: R 12 TYR cc_start: 0.8710 (t80) cc_final: 0.8379 (t80) REVERT: R 42 ASP cc_start: 0.9250 (t0) cc_final: 0.9040 (t0) REVERT: R 44 ASP cc_start: 0.8646 (p0) cc_final: 0.8331 (p0) REVERT: R 53 HIS cc_start: 0.9017 (t-90) cc_final: 0.8502 (m-70) REVERT: R 126 ASP cc_start: 0.9059 (t0) cc_final: 0.8845 (t0) REVERT: S 42 ASP cc_start: 0.9459 (t0) cc_final: 0.9002 (t0) REVERT: S 44 ASP cc_start: 0.8288 (p0) cc_final: 0.8082 (p0) REVERT: S 74 ASN cc_start: 0.9290 (m-40) cc_final: 0.9020 (m110) REVERT: S 104 MET cc_start: 0.9164 (ttp) cc_final: 0.8474 (ttm) REVERT: S 126 ASP cc_start: 0.8712 (t0) cc_final: 0.8116 (t0) REVERT: S 132 PHE cc_start: 0.9014 (t80) cc_final: 0.8781 (t80) REVERT: S 135 THR cc_start: 0.9372 (m) cc_final: 0.9116 (p) REVERT: S 143 LYS cc_start: 0.9200 (mtmm) cc_final: 0.8774 (mtmm) REVERT: S 148 MET cc_start: 0.9262 (ttm) cc_final: 0.8756 (mtp) REVERT: T 7 GLN cc_start: 0.7770 (pm20) cc_final: 0.7061 (pm20) REVERT: T 12 TYR cc_start: 0.8837 (t80) cc_final: 0.8536 (t80) REVERT: T 45 ASP cc_start: 0.9004 (p0) cc_final: 0.8769 (p0) REVERT: T 53 HIS cc_start: 0.9195 (t-170) cc_final: 0.8593 (t-90) REVERT: T 104 MET cc_start: 0.9098 (tpp) cc_final: 0.8496 (tpp) REVERT: T 124 ARG cc_start: 0.9358 (mmp80) cc_final: 0.8991 (mmp80) REVERT: T 126 ASP cc_start: 0.9103 (t70) cc_final: 0.8830 (t0) REVERT: T 136 HIS cc_start: 0.8838 (OUTLIER) cc_final: 0.8391 (p-80) REVERT: T 137 PHE cc_start: 0.9297 (m-80) cc_final: 0.9034 (m-80) REVERT: T 144 LEU cc_start: 0.9621 (tp) cc_final: 0.9331 (tp) REVERT: T 148 MET cc_start: 0.9409 (mtt) cc_final: 0.8144 (mtp) REVERT: U 29 GLN cc_start: 0.9170 (tp40) cc_final: 0.8873 (tp40) REVERT: U 40 TYR cc_start: 0.8931 (t80) cc_final: 0.8633 (t80) REVERT: U 42 ASP cc_start: 0.9202 (t0) cc_final: 0.8728 (t0) REVERT: U 44 ASP cc_start: 0.8648 (p0) cc_final: 0.8366 (p0) REVERT: U 72 MET cc_start: 0.9532 (tmm) cc_final: 0.9327 (tmm) REVERT: U 112 GLN cc_start: 0.9542 (tp40) cc_final: 0.8766 (tp-100) REVERT: U 116 ASP cc_start: 0.9163 (m-30) cc_final: 0.8635 (m-30) REVERT: U 139 ASP cc_start: 0.9318 (t70) cc_final: 0.8949 (t0) REVERT: U 171 GLU cc_start: 0.9332 (tm-30) cc_final: 0.8948 (tm-30) REVERT: V 12 TYR cc_start: 0.8587 (t80) cc_final: 0.8252 (t80) REVERT: V 42 ASP cc_start: 0.9168 (t70) cc_final: 0.8639 (t0) REVERT: V 49 GLU cc_start: 0.9107 (tm-30) cc_final: 0.8764 (tm-30) REVERT: V 53 HIS cc_start: 0.8636 (t70) cc_final: 0.8058 (t-90) REVERT: V 57 GLU cc_start: 0.8847 (mm-30) cc_final: 0.8381 (mm-30) REVERT: V 61 GLU cc_start: 0.9263 (mm-30) cc_final: 0.9017 (mm-30) REVERT: V 64 GLU cc_start: 0.9030 (OUTLIER) cc_final: 0.8780 (pt0) REVERT: V 75 GLN cc_start: 0.9218 (mt0) cc_final: 0.9003 (mt0) REVERT: V 104 MET cc_start: 0.9221 (tpp) cc_final: 0.8976 (mmm) REVERT: V 111 ASN cc_start: 0.9344 (t0) cc_final: 0.9073 (t0) REVERT: V 112 GLN cc_start: 0.9330 (tp40) cc_final: 0.8998 (tp-100) REVERT: V 124 ARG cc_start: 0.9488 (mmp80) cc_final: 0.9209 (mmp80) REVERT: V 131 ASP cc_start: 0.9284 (t70) cc_final: 0.9081 (t0) REVERT: V 140 GLU cc_start: 0.9104 (mm-30) cc_final: 0.8868 (mp0) REVERT: V 171 GLU cc_start: 0.9237 (tm-30) cc_final: 0.8869 (tm-30) REVERT: W 46 VAL cc_start: 0.9578 (t) cc_final: 0.9328 (p) REVERT: W 54 PHE cc_start: 0.9471 (t80) cc_final: 0.9218 (t80) REVERT: W 61 GLU cc_start: 0.9187 (mm-30) cc_final: 0.8716 (tm-30) REVERT: W 136 HIS cc_start: 0.8902 (OUTLIER) cc_final: 0.8542 (p-80) REVERT: W 139 ASP cc_start: 0.8933 (t70) cc_final: 0.8059 (t0) REVERT: W 143 LYS cc_start: 0.9311 (mtmm) cc_final: 0.8919 (mtmm) REVERT: X 53 HIS cc_start: 0.9099 (t-90) cc_final: 0.8727 (t-90) REVERT: X 74 ASN cc_start: 0.9285 (m-40) cc_final: 0.8847 (m-40) REVERT: X 124 ARG cc_start: 0.9477 (mmt-90) cc_final: 0.9269 (mmt-90) REVERT: X 126 ASP cc_start: 0.8869 (t0) cc_final: 0.8539 (t0) outliers start: 185 outliers final: 110 residues processed: 1311 average time/residue: 0.2271 time to fit residues: 461.1925 Evaluate side-chains 1178 residues out of total 3480 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 137 poor density : 1041 time to evaluate : 1.435 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 16 VAL Chi-restraints excluded: chain A residue 27 TYR Chi-restraints excluded: chain A residue 131 ASP Chi-restraints excluded: chain A residue 138 LEU Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain B residue 31 SER Chi-restraints excluded: chain B residue 58 LEU Chi-restraints excluded: chain B residue 87 LYS Chi-restraints excluded: chain B residue 142 VAL Chi-restraints excluded: chain B residue 176 LYS Chi-restraints excluded: chain C residue 20 VAL Chi-restraints excluded: chain C residue 31 SER Chi-restraints excluded: chain C residue 70 LEU Chi-restraints excluded: chain C residue 84 ASP Chi-restraints excluded: chain C residue 176 LYS Chi-restraints excluded: chain D residue 7 GLN Chi-restraints excluded: chain D residue 81 LEU Chi-restraints excluded: chain D residue 83 GLN Chi-restraints excluded: chain D residue 104 MET Chi-restraints excluded: chain D residue 136 HIS Chi-restraints excluded: chain E residue 17 GLU Chi-restraints excluded: chain E residue 31 SER Chi-restraints excluded: chain E residue 58 LEU Chi-restraints excluded: chain E residue 131 ASP Chi-restraints excluded: chain E residue 136 HIS Chi-restraints excluded: chain E residue 141 GLU Chi-restraints excluded: chain E residue 145 ILE Chi-restraints excluded: chain E residue 171 GLU Chi-restraints excluded: chain F residue 31 SER Chi-restraints excluded: chain F residue 81 LEU Chi-restraints excluded: chain F residue 92 GLU Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain F residue 131 ASP Chi-restraints excluded: chain F residue 136 HIS Chi-restraints excluded: chain G residue 22 SER Chi-restraints excluded: chain G residue 31 SER Chi-restraints excluded: chain G residue 98 ASP Chi-restraints excluded: chain G residue 131 ASP Chi-restraints excluded: chain G residue 144 LEU Chi-restraints excluded: chain G residue 145 ILE Chi-restraints excluded: chain H residue 21 ASN Chi-restraints excluded: chain H residue 26 LEU Chi-restraints excluded: chain H residue 31 SER Chi-restraints excluded: chain H residue 109 LYS Chi-restraints excluded: chain H residue 136 HIS Chi-restraints excluded: chain H residue 176 LYS Chi-restraints excluded: chain I residue 20 VAL Chi-restraints excluded: chain I residue 23 LEU Chi-restraints excluded: chain I residue 45 ASP Chi-restraints excluded: chain I residue 52 SER Chi-restraints excluded: chain I residue 58 LEU Chi-restraints excluded: chain I residue 81 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 131 ASP Chi-restraints excluded: chain I residue 136 HIS Chi-restraints excluded: chain J residue 26 LEU Chi-restraints excluded: chain J residue 63 ARG Chi-restraints excluded: chain J residue 73 GLN Chi-restraints excluded: chain J residue 109 LYS Chi-restraints excluded: chain J residue 131 ASP Chi-restraints excluded: chain J residue 136 HIS Chi-restraints excluded: chain K residue 7 GLN Chi-restraints excluded: chain K residue 27 TYR Chi-restraints excluded: chain K residue 31 SER Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain K residue 81 LEU Chi-restraints excluded: chain K residue 87 LYS Chi-restraints excluded: chain K residue 136 HIS Chi-restraints excluded: chain L residue 26 LEU Chi-restraints excluded: chain L residue 52 SER Chi-restraints excluded: chain L residue 58 LEU Chi-restraints excluded: chain L residue 91 ASP Chi-restraints excluded: chain L residue 136 HIS Chi-restraints excluded: chain L residue 176 LYS Chi-restraints excluded: chain M residue 10 GLN Chi-restraints excluded: chain M residue 14 THR Chi-restraints excluded: chain M residue 26 LEU Chi-restraints excluded: chain M residue 31 SER Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 75 GLN Chi-restraints excluded: chain M residue 136 HIS Chi-restraints excluded: chain M residue 176 LYS Chi-restraints excluded: chain N residue 61 GLU Chi-restraints excluded: chain N residue 64 GLU Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 58 LEU Chi-restraints excluded: chain O residue 131 ASP Chi-restraints excluded: chain O residue 136 HIS Chi-restraints excluded: chain O residue 175 LEU Chi-restraints excluded: chain P residue 58 LEU Chi-restraints excluded: chain P residue 81 LEU Chi-restraints excluded: chain P residue 115 LEU Chi-restraints excluded: chain P residue 131 ASP Chi-restraints excluded: chain P residue 136 HIS Chi-restraints excluded: chain P residue 145 ILE Chi-restraints excluded: chain P residue 176 LYS Chi-restraints excluded: chain Q residue 13 SER Chi-restraints excluded: chain Q residue 16 VAL Chi-restraints excluded: chain Q residue 23 LEU Chi-restraints excluded: chain Q residue 31 SER Chi-restraints excluded: chain Q residue 43 ARG Chi-restraints excluded: chain Q residue 84 ASP Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain Q residue 136 HIS Chi-restraints excluded: chain R residue 23 LEU Chi-restraints excluded: chain R residue 31 SER Chi-restraints excluded: chain R residue 87 LYS Chi-restraints excluded: chain R residue 136 HIS Chi-restraints excluded: chain R residue 139 ASP Chi-restraints excluded: chain S residue 6 SER Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain T residue 6 SER Chi-restraints excluded: chain T residue 84 ASP Chi-restraints excluded: chain T residue 136 HIS Chi-restraints excluded: chain U residue 14 THR Chi-restraints excluded: chain U residue 16 VAL Chi-restraints excluded: chain U residue 24 VAL Chi-restraints excluded: chain U residue 31 SER Chi-restraints excluded: chain U residue 136 HIS Chi-restraints excluded: chain V residue 31 SER Chi-restraints excluded: chain V residue 64 GLU Chi-restraints excluded: chain V residue 136 HIS Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain V residue 175 LEU Chi-restraints excluded: chain W residue 8 ILE Chi-restraints excluded: chain W residue 58 LEU Chi-restraints excluded: chain W residue 136 HIS Chi-restraints excluded: chain W residue 171 GLU Chi-restraints excluded: chain W residue 174 THR Chi-restraints excluded: chain X residue 8 ILE Chi-restraints excluded: chain X residue 11 ASN Chi-restraints excluded: chain X residue 16 VAL Chi-restraints excluded: chain X residue 26 LEU Chi-restraints excluded: chain X residue 87 LYS Chi-restraints excluded: chain X residue 152 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 190 optimal weight: 2.9990 chunk 228 optimal weight: 10.0000 chunk 2 optimal weight: 10.0000 chunk 171 optimal weight: 5.9990 chunk 1 optimal weight: 9.9990 chunk 51 optimal weight: 20.0000 chunk 242 optimal weight: 4.9990 chunk 341 optimal weight: 5.9990 chunk 233 optimal weight: 9.9990 chunk 297 optimal weight: 8.9990 chunk 144 optimal weight: 7.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 136 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 75 GLN C 111 ASN ** D 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 53 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 83 GLN G 25 ASN G 74 ASN G 75 GLN ** H 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 29 GLN ** J 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 75 GLN ** P 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 136 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 136 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 7 GLN T 11 ASN T 53 HIS T 75 GLN U 111 ASN V 29 GLN V 53 HIS V 83 GLN W 73 GLN W 75 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3169 r_free = 0.3169 target = 0.060258 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.2994 r_free = 0.2994 target = 0.052949 restraints weight = 119566.467| |-----------------------------------------------------------------------------| r_work (start): 0.2994 rms_B_bonded: 4.09 r_work: 0.2819 rms_B_bonded: 4.62 restraints_weight: 0.5000 r_work (final): 0.2819 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8717 moved from start: 0.4835 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.064 33816 Z= 0.246 Angle : 0.714 11.446 45480 Z= 0.370 Chirality : 0.043 0.228 4872 Planarity : 0.004 0.050 5952 Dihedral : 6.226 59.835 4593 Min Nonbonded Distance : 2.439 Molprobity Statistics. All-atom Clashscore : 14.32 Ramachandran Plot: Outliers : 0.20 % Allowed : 2.75 % Favored : 97.06 % Rotamer: Outliers : 5.60 % Allowed : 21.38 % Favored : 73.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.74 (0.13), residues: 4080 helix: 1.97 (0.09), residues: 3288 sheet: None (None), residues: 0 loop : -2.51 (0.19), residues: 792 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG U 63 TYR 0.038 0.003 TYR D 66 PHE 0.040 0.003 PHE Q 132 TRP 0.010 0.001 TRP X 93 HIS 0.011 0.001 HIS B 136 Details of bonding type rmsd covalent geometry : bond 0.00530 (33816) covalent geometry : angle 0.71403 (45480) hydrogen bonds : bond 0.04551 ( 2679) hydrogen bonds : angle 4.17143 ( 8037) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8160 Ramachandran restraints generated. 4080 Oldfield, 0 Emsley, 4080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8160 Ramachandran restraints generated. 4080 Oldfield, 0 Emsley, 4080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1333 residues out of total 3480 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 195 poor density : 1138 time to evaluate : 1.187 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: 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 11 ASN cc_start: 0.9409 (OUTLIER) cc_final: 0.9158 (p0) REVERT: A 29 GLN cc_start: 0.9115 (tp40) cc_final: 0.8843 (tp40) REVERT: A 52 SER cc_start: 0.9496 (t) cc_final: 0.9250 (m) REVERT: A 74 ASN cc_start: 0.9264 (m-40) cc_final: 0.8627 (m-40) REVERT: A 107 GLU cc_start: 0.8801 (mm-30) cc_final: 0.8445 (mm-30) REVERT: A 112 GLN cc_start: 0.9321 (tp40) cc_final: 0.8865 (tp-100) REVERT: A 141 GLU cc_start: 0.8830 (tp30) cc_final: 0.8170 (tp30) REVERT: B 12 TYR cc_start: 0.8854 (t80) cc_final: 0.8563 (t80) REVERT: B 22 SER cc_start: 0.9678 (m) cc_final: 0.9434 (p) REVERT: B 53 HIS cc_start: 0.9015 (t70) cc_final: 0.8408 (t70) REVERT: B 57 GLU cc_start: 0.9093 (mm-30) cc_final: 0.8649 (mm-30) REVERT: B 63 ARG cc_start: 0.9295 (ttp80) cc_final: 0.9050 (ttp80) REVERT: B 67 GLU cc_start: 0.8949 (pp20) cc_final: 0.8675 (pp20) REVERT: B 72 MET cc_start: 0.9680 (tmm) cc_final: 0.9203 (tmm) REVERT: B 81 LEU cc_start: 0.9335 (OUTLIER) cc_final: 0.9030 (mm) REVERT: B 98 ASP cc_start: 0.9517 (t0) cc_final: 0.9219 (m-30) REVERT: B 104 MET cc_start: 0.9413 (ttp) cc_final: 0.9051 (ttm) REVERT: B 126 ASP cc_start: 0.8806 (t0) cc_final: 0.8572 (t0) REVERT: B 140 GLU cc_start: 0.8569 (mp0) cc_final: 0.8222 (mp0) REVERT: C 42 ASP cc_start: 0.9326 (t70) cc_final: 0.9045 (t70) REVERT: C 44 ASP cc_start: 0.8749 (p0) cc_final: 0.8409 (p0) REVERT: C 58 LEU cc_start: 0.9605 (OUTLIER) cc_final: 0.9368 (tp) REVERT: C 64 GLU cc_start: 0.9396 (mm-30) cc_final: 0.8955 (tm-30) REVERT: C 126 ASP cc_start: 0.9130 (t0) cc_final: 0.8507 (t70) REVERT: C 131 ASP cc_start: 0.9393 (t0) cc_final: 0.8813 (t0) REVERT: C 132 PHE cc_start: 0.9209 (t80) cc_final: 0.8764 (t80) REVERT: C 140 GLU cc_start: 0.8842 (mp0) cc_final: 0.8256 (mp0) REVERT: C 176 LYS cc_start: 0.8078 (OUTLIER) cc_final: 0.7704 (ttmm) REVERT: D 11 ASN cc_start: 0.8917 (t0) cc_final: 0.8548 (t0) REVERT: D 61 GLU cc_start: 0.9516 (OUTLIER) cc_final: 0.8997 (tm-30) REVERT: D 63 ARG cc_start: 0.9131 (tpp80) cc_final: 0.8114 (mmm-85) REVERT: D 66 TYR cc_start: 0.9554 (p90) cc_final: 0.9227 (p90) REVERT: D 72 MET cc_start: 0.9627 (tmm) cc_final: 0.9230 (tmm) REVERT: D 74 ASN cc_start: 0.9182 (m-40) cc_final: 0.8818 (m-40) REVERT: D 112 GLN cc_start: 0.9352 (tp40) cc_final: 0.8713 (tp40) REVERT: D 116 ASP cc_start: 0.9328 (m-30) cc_final: 0.8764 (m-30) REVERT: D 126 ASP cc_start: 0.9191 (t0) cc_final: 0.8869 (t70) REVERT: D 135 THR cc_start: 0.8247 (m) cc_final: 0.7983 (p) REVERT: E 11 ASN cc_start: 0.8865 (t0) cc_final: 0.8626 (t0) REVERT: E 12 TYR cc_start: 0.9264 (t80) cc_final: 0.8708 (t80) REVERT: E 44 ASP cc_start: 0.9178 (p0) cc_final: 0.8814 (p0) REVERT: E 48 LEU cc_start: 0.9424 (mt) cc_final: 0.9044 (mt) REVERT: E 52 SER cc_start: 0.9405 (t) cc_final: 0.9012 (m) REVERT: E 57 GLU cc_start: 0.9151 (tp30) cc_final: 0.8806 (tp30) REVERT: E 111 ASN cc_start: 0.9521 (t0) cc_final: 0.9150 (t0) REVERT: E 112 GLN cc_start: 0.9178 (tp40) cc_final: 0.8607 (tp40) REVERT: E 116 ASP cc_start: 0.8915 (m-30) cc_final: 0.8497 (m-30) REVERT: E 125 THR cc_start: 0.9453 (m) cc_final: 0.8887 (p) REVERT: E 131 ASP cc_start: 0.9312 (OUTLIER) cc_final: 0.9044 (t0) REVERT: E 136 HIS cc_start: 0.8966 (OUTLIER) cc_final: 0.8313 (p90) REVERT: E 140 GLU cc_start: 0.8500 (mp0) cc_final: 0.8226 (mp0) REVERT: E 168 TYR cc_start: 0.9160 (t80) cc_final: 0.8882 (t80) REVERT: E 171 GLU cc_start: 0.8817 (OUTLIER) cc_final: 0.8432 (tm-30) REVERT: F 15 ASP cc_start: 0.9159 (p0) cc_final: 0.8700 (p0) REVERT: F 20 VAL cc_start: 0.9544 (t) cc_final: 0.9322 (p) REVERT: F 31 SER cc_start: 0.9540 (OUTLIER) cc_final: 0.9180 (m) REVERT: F 42 ASP cc_start: 0.9177 (t70) cc_final: 0.8740 (t0) REVERT: F 44 ASP cc_start: 0.8402 (p0) cc_final: 0.7675 (p0) REVERT: F 67 GLU cc_start: 0.8920 (mt-10) cc_final: 0.8426 (mt-10) REVERT: F 79 ARG cc_start: 0.8971 (mmp80) cc_final: 0.8213 (mmp80) REVERT: F 104 MET cc_start: 0.8897 (ttp) cc_final: 0.8578 (tpp) REVERT: F 112 GLN cc_start: 0.9284 (tp40) cc_final: 0.8562 (tp-100) REVERT: F 153 THR cc_start: 0.9074 (OUTLIER) cc_final: 0.8747 (p) REVERT: F 170 PHE cc_start: 0.9408 (t80) cc_final: 0.9188 (t80) REVERT: F 172 ARG cc_start: 0.9480 (mmp80) cc_final: 0.9256 (tpp80) REVERT: G 44 ASP cc_start: 0.9080 (p0) cc_final: 0.8833 (p0) REVERT: G 53 HIS cc_start: 0.8814 (t-90) cc_final: 0.8020 (t-90) REVERT: G 57 GLU cc_start: 0.8901 (mt-10) cc_final: 0.8358 (mt-10) REVERT: G 60 GLU cc_start: 0.8847 (tm-30) cc_final: 0.8593 (tm-30) REVERT: G 63 ARG cc_start: 0.9331 (ttm110) cc_final: 0.9098 (ttm110) REVERT: G 64 GLU cc_start: 0.8877 (mt-10) cc_final: 0.8458 (mt-10) REVERT: G 73 GLN cc_start: 0.9242 (tp40) cc_final: 0.8846 (tm-30) REVERT: G 104 MET cc_start: 0.9070 (ttt) cc_final: 0.8711 (ttm) REVERT: G 107 GLU cc_start: 0.8486 (mm-30) cc_final: 0.7690 (mm-30) REVERT: G 111 ASN cc_start: 0.9688 (t0) cc_final: 0.9471 (t0) REVERT: G 140 GLU cc_start: 0.9232 (mm-30) cc_final: 0.8983 (mt-10) REVERT: H 17 GLU cc_start: 0.9116 (tt0) cc_final: 0.8896 (tt0) REVERT: H 35 LEU cc_start: 0.9683 (tp) cc_final: 0.9341 (tp) REVERT: H 67 GLU cc_start: 0.9271 (mm-30) cc_final: 0.8906 (tp30) REVERT: H 72 MET cc_start: 0.9654 (tmm) cc_final: 0.9331 (tmm) REVERT: H 171 GLU cc_start: 0.9292 (tm-30) cc_final: 0.8983 (tm-30) REVERT: I 7 GLN cc_start: 0.8767 (pt0) cc_final: 0.8550 (pm20) REVERT: I 29 GLN cc_start: 0.9484 (OUTLIER) cc_final: 0.9156 (mm110) REVERT: I 42 ASP cc_start: 0.9277 (t70) cc_final: 0.8964 (t0) REVERT: I 60 GLU cc_start: 0.9166 (mm-30) cc_final: 0.8869 (mm-30) REVERT: I 61 GLU cc_start: 0.9226 (mt-10) cc_final: 0.8986 (mm-30) REVERT: I 64 GLU cc_start: 0.9397 (mm-30) cc_final: 0.8934 (mp0) REVERT: I 104 MET cc_start: 0.9284 (ttp) cc_final: 0.9043 (ttm) REVERT: I 124 ARG cc_start: 0.9332 (mmp80) cc_final: 0.9038 (mmp80) REVERT: I 126 ASP cc_start: 0.9136 (t0) cc_final: 0.8855 (t0) REVERT: I 148 MET cc_start: 0.9427 (ttm) cc_final: 0.9199 (ttm) REVERT: J 44 ASP cc_start: 0.8577 (p0) cc_final: 0.8352 (p0) REVERT: J 91 ASP cc_start: 0.9262 (p0) cc_final: 0.9028 (p0) REVERT: J 126 ASP cc_start: 0.9167 (t0) cc_final: 0.8874 (t0) REVERT: K 7 GLN cc_start: 0.8558 (OUTLIER) cc_final: 0.7671 (pm20) REVERT: K 42 ASP cc_start: 0.9450 (t70) cc_final: 0.8850 (t70) REVERT: K 56 ARG cc_start: 0.9060 (ttm-80) cc_final: 0.8494 (ttm-80) REVERT: K 71 LYS cc_start: 0.9476 (ttpt) cc_final: 0.9182 (ttpt) REVERT: K 72 MET cc_start: 0.9700 (tmm) cc_final: 0.9458 (ppp) REVERT: K 74 ASN cc_start: 0.9301 (m-40) cc_final: 0.8906 (m-40) REVERT: K 81 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8566 (mm) REVERT: K 83 GLN cc_start: 0.8842 (mm110) cc_final: 0.8641 (mm-40) REVERT: K 126 ASP cc_start: 0.9343 (t0) cc_final: 0.8997 (t0) REVERT: K 132 PHE cc_start: 0.9171 (t80) cc_final: 0.8697 (t80) REVERT: K 136 HIS cc_start: 0.9096 (OUTLIER) cc_final: 0.8214 (p-80) REVERT: K 143 LYS cc_start: 0.9352 (mtmm) cc_final: 0.9098 (mtmm) REVERT: L 17 GLU cc_start: 0.9160 (tt0) cc_final: 0.8776 (tt0) REVERT: L 29 GLN cc_start: 0.9442 (tt0) cc_final: 0.8846 (tm-30) REVERT: L 52 SER cc_start: 0.9519 (OUTLIER) cc_final: 0.9167 (p) REVERT: L 64 GLU cc_start: 0.9274 (mt-10) cc_final: 0.8786 (tm-30) REVERT: L 67 GLU cc_start: 0.9283 (tm-30) cc_final: 0.8845 (tm-30) REVERT: L 74 ASN cc_start: 0.9401 (m-40) cc_final: 0.8926 (m-40) REVERT: L 107 GLU cc_start: 0.9035 (mm-30) cc_final: 0.8526 (mm-30) REVERT: L 112 GLN cc_start: 0.9176 (tp40) cc_final: 0.8458 (tp40) REVERT: L 116 ASP cc_start: 0.8841 (m-30) cc_final: 0.8008 (m-30) REVERT: L 126 ASP cc_start: 0.9041 (t70) cc_final: 0.8755 (t0) REVERT: L 139 ASP cc_start: 0.8956 (t70) cc_final: 0.8725 (t0) REVERT: L 143 LYS cc_start: 0.9513 (mtpt) cc_final: 0.9241 (mtmm) REVERT: L 148 MET cc_start: 0.9164 (mtp) cc_final: 0.8954 (mtp) REVERT: M 10 GLN cc_start: 0.9052 (OUTLIER) cc_final: 0.8231 (tm-30) REVERT: M 11 ASN cc_start: 0.8878 (t0) cc_final: 0.8481 (t0) REVERT: M 46 VAL cc_start: 0.9422 (t) cc_final: 0.9170 (p) REVERT: M 56 ARG cc_start: 0.9314 (tpp80) cc_final: 0.8908 (ttm-80) REVERT: M 63 ARG cc_start: 0.9016 (ttm-80) cc_final: 0.8678 (ttm-80) REVERT: M 75 GLN cc_start: 0.9439 (OUTLIER) cc_final: 0.8574 (mp10) REVERT: M 176 LYS cc_start: 0.8582 (OUTLIER) cc_final: 0.8130 (pttm) REVERT: N 42 ASP cc_start: 0.9093 (t70) cc_final: 0.8379 (t70) REVERT: N 44 ASP cc_start: 0.8249 (p0) cc_final: 0.7912 (p0) REVERT: N 53 HIS cc_start: 0.9174 (t-170) cc_final: 0.8959 (t-170) REVERT: N 64 GLU cc_start: 0.9193 (OUTLIER) cc_final: 0.8674 (mp0) REVERT: N 74 ASN cc_start: 0.9093 (m-40) cc_final: 0.8650 (m-40) REVERT: N 104 MET cc_start: 0.9055 (tpp) cc_final: 0.8838 (tpp) REVERT: N 126 ASP cc_start: 0.8903 (t0) cc_final: 0.8512 (t0) REVERT: N 137 PHE cc_start: 0.8937 (m-80) cc_final: 0.8624 (m-80) REVERT: N 140 GLU cc_start: 0.8836 (mp0) cc_final: 0.8317 (mp0) REVERT: N 148 MET cc_start: 0.9200 (mtp) cc_final: 0.8983 (ttp) REVERT: O 15 ASP cc_start: 0.9274 (p0) cc_final: 0.8837 (p0) REVERT: O 39 PHE cc_start: 0.9088 (m-10) cc_final: 0.8653 (m-10) REVERT: O 42 ASP cc_start: 0.9344 (t0) cc_final: 0.8859 (t70) REVERT: O 44 ASP cc_start: 0.8801 (p0) cc_final: 0.7888 (p0) REVERT: O 64 GLU cc_start: 0.9330 (mt-10) cc_final: 0.9106 (mm-30) REVERT: O 66 TYR cc_start: 0.9348 (p90) cc_final: 0.9135 (p90) REVERT: O 68 ARG cc_start: 0.9251 (ttm-80) cc_final: 0.8779 (ttm110) REVERT: O 71 LYS cc_start: 0.9504 (ttmm) cc_final: 0.9297 (tppt) REVERT: O 101 LYS cc_start: 0.9382 (mtmt) cc_final: 0.9086 (mtmt) REVERT: O 124 ARG cc_start: 0.9261 (mmt-90) cc_final: 0.8996 (mmt-90) REVERT: O 126 ASP cc_start: 0.8911 (t0) cc_final: 0.8594 (t0) REVERT: O 135 THR cc_start: 0.9388 (m) cc_final: 0.9175 (p) REVERT: O 136 HIS cc_start: 0.9160 (OUTLIER) cc_final: 0.8576 (p-80) REVERT: O 140 GLU cc_start: 0.8982 (mt-10) cc_final: 0.8670 (mt-10) REVERT: O 147 LYS cc_start: 0.9589 (ttpp) cc_final: 0.9300 (ttpp) REVERT: P 42 ASP cc_start: 0.9041 (t0) cc_final: 0.8684 (t0) REVERT: P 53 HIS cc_start: 0.9119 (t-170) cc_final: 0.8493 (t-90) REVERT: P 57 GLU cc_start: 0.9069 (mm-30) cc_final: 0.8604 (mm-30) REVERT: P 61 GLU cc_start: 0.9460 (mt-10) cc_final: 0.8945 (tm-30) REVERT: P 62 LYS cc_start: 0.9327 (mmpt) cc_final: 0.9012 (mmmt) REVERT: P 64 GLU cc_start: 0.9477 (tp30) cc_final: 0.8898 (tm-30) REVERT: P 100 MET cc_start: 0.9437 (mmm) cc_final: 0.9206 (tpp) REVERT: P 107 GLU cc_start: 0.9215 (mm-30) cc_final: 0.8783 (mm-30) REVERT: P 135 THR cc_start: 0.9087 (t) cc_final: 0.8477 (p) REVERT: P 139 ASP cc_start: 0.8838 (t70) cc_final: 0.8284 (p0) REVERT: P 140 GLU cc_start: 0.9035 (mm-30) cc_final: 0.7758 (mm-30) REVERT: Q 22 SER cc_start: 0.9496 (m) cc_final: 0.9284 (p) REVERT: Q 43 ARG cc_start: 0.8823 (OUTLIER) cc_final: 0.8578 (ttp-110) REVERT: Q 45 ASP cc_start: 0.8925 (p0) cc_final: 0.8646 (p0) REVERT: Q 53 HIS cc_start: 0.9163 (t-170) cc_final: 0.8485 (t-90) REVERT: Q 57 GLU cc_start: 0.9276 (mm-30) cc_final: 0.9017 (mm-30) REVERT: Q 63 ARG cc_start: 0.9235 (ttm-80) cc_final: 0.8909 (ttm-80) REVERT: Q 67 GLU cc_start: 0.9155 (mt-10) cc_final: 0.8572 (mp0) REVERT: Q 68 ARG cc_start: 0.9028 (ttm170) cc_final: 0.8603 (ttm110) REVERT: Q 107 GLU cc_start: 0.8989 (mm-30) cc_final: 0.8750 (mm-30) REVERT: R 42 ASP cc_start: 0.9358 (t0) cc_final: 0.9003 (t0) REVERT: R 44 ASP cc_start: 0.8680 (p0) cc_final: 0.8459 (p0) REVERT: R 49 GLU cc_start: 0.9138 (tm-30) cc_final: 0.8622 (tm-30) REVERT: R 53 HIS cc_start: 0.8919 (t-90) cc_final: 0.8689 (m-70) REVERT: R 126 ASP cc_start: 0.9108 (t0) cc_final: 0.8813 (t0) REVERT: S 42 ASP cc_start: 0.9458 (t0) cc_final: 0.8581 (t0) REVERT: S 68 ARG cc_start: 0.9237 (ptp-110) cc_final: 0.8877 (ptp90) REVERT: S 126 ASP cc_start: 0.8766 (t0) cc_final: 0.8185 (t0) REVERT: S 148 MET cc_start: 0.9252 (ttm) cc_final: 0.8940 (ttm) REVERT: T 7 GLN cc_start: 0.7980 (pm20) cc_final: 0.7393 (pm20) REVERT: T 12 TYR cc_start: 0.9014 (t80) cc_final: 0.8799 (t80) REVERT: T 29 GLN cc_start: 0.9066 (tt0) cc_final: 0.8729 (tt0) REVERT: T 45 ASP cc_start: 0.8902 (p0) cc_final: 0.8696 (p0) REVERT: T 53 HIS cc_start: 0.8967 (t70) cc_final: 0.8694 (t-170) REVERT: T 56 ARG cc_start: 0.9478 (tpp80) cc_final: 0.9215 (ttm110) REVERT: T 61 GLU cc_start: 0.9172 (OUTLIER) cc_final: 0.8777 (mm-30) REVERT: T 74 ASN cc_start: 0.8996 (m-40) cc_final: 0.8523 (t0) REVERT: T 104 MET cc_start: 0.9133 (tpp) cc_final: 0.8509 (tpp) REVERT: T 107 GLU cc_start: 0.8955 (tp30) cc_final: 0.8651 (tp30) REVERT: T 124 ARG cc_start: 0.9431 (mmp80) cc_final: 0.9110 (mmp80) REVERT: T 135 THR cc_start: 0.9292 (m) cc_final: 0.8996 (p) REVERT: T 136 HIS cc_start: 0.8862 (OUTLIER) cc_final: 0.8298 (p-80) REVERT: T 137 PHE cc_start: 0.9315 (m-80) cc_final: 0.9107 (m-80) REVERT: T 144 LEU cc_start: 0.9555 (tp) cc_final: 0.9328 (tp) REVERT: T 148 MET cc_start: 0.9377 (mtt) cc_final: 0.7891 (mtp) REVERT: U 29 GLN cc_start: 0.9126 (tp40) cc_final: 0.8835 (tp40) REVERT: U 42 ASP cc_start: 0.9215 (t0) cc_final: 0.8832 (t0) REVERT: U 52 SER cc_start: 0.9704 (t) cc_final: 0.9283 (m) REVERT: U 60 GLU cc_start: 0.9587 (tp30) cc_final: 0.9349 (tp30) REVERT: U 63 ARG cc_start: 0.9020 (ttm-80) cc_final: 0.8605 (ttm-80) REVERT: U 68 ARG cc_start: 0.8382 (ptm160) cc_final: 0.7965 (ptm160) REVERT: U 104 MET cc_start: 0.8590 (ttm) cc_final: 0.8375 (tpp) REVERT: U 112 GLN cc_start: 0.9495 (tp40) cc_final: 0.8683 (tp-100) REVERT: U 116 ASP cc_start: 0.9187 (m-30) cc_final: 0.8653 (m-30) REVERT: U 136 HIS cc_start: 0.8621 (OUTLIER) cc_final: 0.7866 (p-80) REVERT: U 139 ASP cc_start: 0.9316 (t70) cc_final: 0.8964 (t0) REVERT: U 171 GLU cc_start: 0.9338 (tm-30) cc_final: 0.8945 (tm-30) REVERT: V 12 TYR cc_start: 0.8723 (t80) cc_final: 0.8202 (t80) REVERT: V 39 PHE cc_start: 0.9326 (m-80) cc_final: 0.9062 (m-80) REVERT: V 42 ASP cc_start: 0.9274 (t70) cc_final: 0.8657 (t0) REVERT: V 49 GLU cc_start: 0.9138 (tm-30) cc_final: 0.8826 (tm-30) REVERT: V 56 ARG cc_start: 0.8943 (tpp80) cc_final: 0.8615 (tpp80) REVERT: V 57 GLU cc_start: 0.8887 (mm-30) cc_final: 0.8351 (mm-30) REVERT: V 60 GLU cc_start: 0.9326 (mm-30) cc_final: 0.9038 (tp30) REVERT: V 84 ASP cc_start: 0.9173 (m-30) cc_final: 0.8934 (m-30) REVERT: V 100 MET cc_start: 0.9464 (tpp) cc_final: 0.9246 (tpp) REVERT: V 104 MET cc_start: 0.9224 (tpp) cc_final: 0.9003 (tpt) REVERT: V 107 GLU cc_start: 0.8462 (mt-10) cc_final: 0.8001 (mt-10) REVERT: V 111 ASN cc_start: 0.9451 (t0) cc_final: 0.8717 (t0) REVERT: V 112 GLN cc_start: 0.9359 (tp40) cc_final: 0.9076 (tp40) REVERT: V 124 ARG cc_start: 0.9523 (mmp80) cc_final: 0.9219 (mmp80) REVERT: V 126 ASP cc_start: 0.9168 (t0) cc_final: 0.8749 (t0) REVERT: V 148 MET cc_start: 0.9644 (tpp) cc_final: 0.9042 (mmm) REVERT: V 171 GLU cc_start: 0.9251 (tm-30) cc_final: 0.8928 (tm-30) REVERT: W 15 ASP cc_start: 0.9103 (t0) cc_final: 0.8732 (t0) REVERT: W 44 ASP cc_start: 0.9213 (p0) cc_final: 0.8760 (p0) REVERT: W 61 GLU cc_start: 0.9191 (mm-30) cc_final: 0.8721 (tm-30) REVERT: W 124 ARG cc_start: 0.9089 (mmt90) cc_final: 0.8826 (mmt90) REVERT: W 126 ASP cc_start: 0.9347 (t0) cc_final: 0.8637 (t70) REVERT: W 136 HIS cc_start: 0.9014 (OUTLIER) cc_final: 0.8617 (p-80) REVERT: W 139 ASP cc_start: 0.8983 (t70) cc_final: 0.8201 (t70) REVERT: W 143 LYS cc_start: 0.9307 (mtmm) cc_final: 0.8941 (mtmm) REVERT: X 12 TYR cc_start: 0.9324 (t80) cc_final: 0.8535 (t80) REVERT: X 53 HIS cc_start: 0.9057 (t-90) cc_final: 0.8716 (t-90) REVERT: X 57 GLU cc_start: 0.9182 (mm-30) cc_final: 0.8945 (mm-30) REVERT: X 74 ASN cc_start: 0.9302 (m-40) cc_final: 0.8864 (m-40) REVERT: X 84 ASP cc_start: 0.9105 (m-30) cc_final: 0.8879 (t0) REVERT: X 126 ASP cc_start: 0.8888 (t0) cc_final: 0.8617 (t0) outliers start: 195 outliers final: 110 residues processed: 1259 average time/residue: 0.2287 time to fit residues: 446.3560 Evaluate side-chains 1157 residues out of total 3480 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 135 poor density : 1022 time to evaluate : 1.310 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 11 ASN Chi-restraints excluded: chain A residue 27 TYR Chi-restraints excluded: chain A residue 131 ASP Chi-restraints excluded: chain A residue 138 LEU Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain B residue 31 SER Chi-restraints excluded: chain B residue 58 LEU Chi-restraints excluded: chain B residue 81 LEU Chi-restraints excluded: chain B residue 87 LYS Chi-restraints excluded: chain B residue 176 LYS Chi-restraints excluded: chain C residue 31 SER Chi-restraints excluded: chain C residue 58 LEU Chi-restraints excluded: chain C residue 70 LEU Chi-restraints excluded: chain C residue 176 LYS Chi-restraints excluded: chain D residue 7 GLN Chi-restraints excluded: chain D residue 61 GLU Chi-restraints excluded: chain D residue 136 HIS Chi-restraints excluded: chain E residue 17 GLU Chi-restraints excluded: chain E residue 20 VAL Chi-restraints excluded: chain E residue 31 SER Chi-restraints excluded: chain E residue 58 LEU Chi-restraints excluded: chain E residue 131 ASP Chi-restraints excluded: chain E residue 136 HIS Chi-restraints excluded: chain E residue 141 GLU Chi-restraints excluded: chain E residue 171 GLU Chi-restraints excluded: chain E residue 174 THR Chi-restraints excluded: chain F residue 31 SER Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 92 GLU Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain F residue 131 ASP Chi-restraints excluded: chain F residue 136 HIS Chi-restraints excluded: chain F residue 153 THR Chi-restraints excluded: chain G residue 22 SER Chi-restraints excluded: chain G residue 98 ASP Chi-restraints excluded: chain G residue 144 LEU Chi-restraints excluded: chain G residue 145 ILE Chi-restraints excluded: chain H residue 26 LEU Chi-restraints excluded: chain H residue 31 SER Chi-restraints excluded: chain H residue 136 HIS Chi-restraints excluded: chain H residue 176 LYS Chi-restraints excluded: chain I residue 23 LEU Chi-restraints excluded: chain I residue 29 GLN Chi-restraints excluded: chain I residue 45 ASP Chi-restraints excluded: chain I residue 58 LEU Chi-restraints excluded: chain I residue 79 ARG Chi-restraints excluded: chain I residue 81 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 131 ASP Chi-restraints excluded: chain I residue 136 HIS Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 26 LEU Chi-restraints excluded: chain J residue 63 ARG Chi-restraints excluded: chain J residue 73 GLN Chi-restraints excluded: chain J residue 109 LYS Chi-restraints excluded: chain J residue 131 ASP Chi-restraints excluded: chain K residue 7 GLN Chi-restraints excluded: chain K residue 27 TYR Chi-restraints excluded: chain K residue 52 SER Chi-restraints excluded: chain K residue 81 LEU Chi-restraints excluded: chain K residue 87 LYS Chi-restraints excluded: chain K residue 136 HIS Chi-restraints excluded: chain L residue 14 THR Chi-restraints excluded: chain L residue 26 LEU Chi-restraints excluded: chain L residue 46 VAL Chi-restraints excluded: chain L residue 52 SER Chi-restraints excluded: chain L residue 91 ASP Chi-restraints excluded: chain L residue 136 HIS Chi-restraints excluded: chain L residue 176 LYS Chi-restraints excluded: chain M residue 10 GLN Chi-restraints excluded: chain M residue 14 THR Chi-restraints excluded: chain M residue 26 LEU Chi-restraints excluded: chain M residue 31 SER Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 75 GLN Chi-restraints excluded: chain M residue 136 HIS Chi-restraints excluded: chain M residue 176 LYS Chi-restraints excluded: chain N residue 31 SER Chi-restraints excluded: chain N residue 61 GLU Chi-restraints excluded: chain N residue 64 GLU Chi-restraints excluded: chain N residue 98 ASP Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain O residue 58 LEU Chi-restraints excluded: chain O residue 131 ASP Chi-restraints excluded: chain O residue 136 HIS Chi-restraints excluded: chain O residue 139 ASP Chi-restraints excluded: chain O residue 175 LEU Chi-restraints excluded: chain P residue 6 SER Chi-restraints excluded: chain P residue 58 LEU Chi-restraints excluded: chain P residue 115 LEU Chi-restraints excluded: chain P residue 136 HIS Chi-restraints excluded: chain P residue 144 LEU Chi-restraints excluded: chain P residue 145 ILE Chi-restraints excluded: chain P residue 176 LYS Chi-restraints excluded: chain Q residue 16 VAL Chi-restraints excluded: chain Q residue 31 SER Chi-restraints excluded: chain Q residue 43 ARG Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain Q residue 136 HIS Chi-restraints excluded: chain R residue 23 LEU Chi-restraints excluded: chain R residue 31 SER Chi-restraints excluded: chain R residue 87 LYS Chi-restraints excluded: chain R residue 136 HIS Chi-restraints excluded: chain R residue 139 ASP Chi-restraints excluded: chain S residue 6 SER Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 145 ILE Chi-restraints excluded: chain T residue 6 SER Chi-restraints excluded: chain T residue 61 GLU Chi-restraints excluded: chain T residue 84 ASP Chi-restraints excluded: chain T residue 98 ASP Chi-restraints excluded: chain T residue 136 HIS Chi-restraints excluded: chain U residue 14 THR Chi-restraints excluded: chain U residue 23 LEU Chi-restraints excluded: chain U residue 24 VAL Chi-restraints excluded: chain U residue 31 SER Chi-restraints excluded: chain U residue 136 HIS Chi-restraints excluded: chain V residue 29 GLN Chi-restraints excluded: chain V residue 31 SER Chi-restraints excluded: chain V residue 46 VAL Chi-restraints excluded: chain V residue 136 HIS Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain W residue 8 ILE Chi-restraints excluded: chain W residue 58 LEU Chi-restraints excluded: chain W residue 131 ASP Chi-restraints excluded: chain W residue 136 HIS Chi-restraints excluded: chain W residue 144 LEU Chi-restraints excluded: chain W residue 171 GLU Chi-restraints excluded: chain X residue 8 ILE Chi-restraints excluded: chain X residue 11 ASN Chi-restraints excluded: chain X residue 16 VAL Chi-restraints excluded: chain X residue 26 LEU Chi-restraints excluded: chain X residue 87 LYS Chi-restraints excluded: chain X residue 152 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 346 optimal weight: 5.9990 chunk 1 optimal weight: 0.8980 chunk 207 optimal weight: 4.9990 chunk 67 optimal weight: 3.9990 chunk 192 optimal weight: 4.9990 chunk 57 optimal weight: 5.9990 chunk 350 optimal weight: 5.9990 chunk 51 optimal weight: 20.0000 chunk 27 optimal weight: 2.9990 chunk 128 optimal weight: 3.9990 chunk 338 optimal weight: 4.9990 overall best weight: 3.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 136 HIS C 29 GLN ** C 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 75 GLN D 11 ASN ** D 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 7 GLN ** H 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 29 GLN ** J 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 75 GLN ** Q 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 136 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 21 ASN R 136 HIS S 74 ASN T 75 GLN T 83 GLN U 11 ASN ** U 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 53 HIS V 83 GLN W 75 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3187 r_free = 0.3187 target = 0.061270 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3013 r_free = 0.3013 target = 0.053768 restraints weight = 118560.347| |-----------------------------------------------------------------------------| r_work (start): 0.3026 rms_B_bonded: 4.15 r_work: 0.2854 rms_B_bonded: 4.70 restraints_weight: 0.5000 r_work (final): 0.2854 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8691 moved from start: 0.5135 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 33816 Z= 0.189 Angle : 0.689 11.341 45480 Z= 0.359 Chirality : 0.042 0.260 4872 Planarity : 0.004 0.046 5952 Dihedral : 6.079 59.638 4591 Min Nonbonded Distance : 2.430 Molprobity Statistics. All-atom Clashscore : 14.85 Ramachandran Plot: Outliers : 0.20 % Allowed : 2.87 % Favored : 96.94 % Rotamer: Outliers : 4.97 % Allowed : 23.36 % Favored : 71.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.70 (0.13), residues: 4080 helix: 1.91 (0.09), residues: 3288 sheet: None (None), residues: 0 loop : -2.38 (0.19), residues: 792 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG L 79 TYR 0.056 0.003 TYR B 66 PHE 0.035 0.003 PHE X 39 TRP 0.008 0.001 TRP U 93 HIS 0.008 0.001 HIS W 128 Details of bonding type rmsd covalent geometry : bond 0.00414 (33816) covalent geometry : angle 0.68925 (45480) hydrogen bonds : bond 0.04215 ( 2679) hydrogen bonds : angle 4.18726 ( 8037) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8160 Ramachandran restraints generated. 4080 Oldfield, 0 Emsley, 4080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8160 Ramachandran restraints generated. 4080 Oldfield, 0 Emsley, 4080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1315 residues out of total 3480 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 173 poor density : 1142 time to evaluate : 1.155 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 11 ASN cc_start: 0.9383 (OUTLIER) cc_final: 0.9121 (p0) REVERT: A 12 TYR cc_start: 0.8533 (t80) cc_final: 0.8280 (t80) REVERT: A 29 GLN cc_start: 0.9143 (tp40) cc_final: 0.8889 (tp40) REVERT: A 42 ASP cc_start: 0.9317 (t0) cc_final: 0.8951 (t0) REVERT: A 52 SER cc_start: 0.9454 (t) cc_final: 0.9214 (m) REVERT: A 74 ASN cc_start: 0.9252 (m-40) cc_final: 0.8683 (m-40) REVERT: A 107 GLU cc_start: 0.8826 (mm-30) cc_final: 0.8415 (mm-30) REVERT: A 112 GLN cc_start: 0.9332 (tp40) cc_final: 0.8815 (tp-100) REVERT: A 141 GLU cc_start: 0.8816 (tp30) cc_final: 0.8212 (tp30) REVERT: A 167 GLU cc_start: 0.9090 (tt0) cc_final: 0.8819 (tt0) REVERT: B 12 TYR cc_start: 0.8884 (t80) cc_final: 0.8590 (t80) REVERT: B 22 SER cc_start: 0.9663 (m) cc_final: 0.9420 (p) REVERT: B 67 GLU cc_start: 0.8917 (pp20) cc_final: 0.8711 (pp20) REVERT: B 72 MET cc_start: 0.9649 (tmm) cc_final: 0.9144 (tmm) REVERT: B 81 LEU cc_start: 0.9362 (OUTLIER) cc_final: 0.8936 (mm) REVERT: B 98 ASP cc_start: 0.9536 (t0) cc_final: 0.9241 (m-30) REVERT: B 112 GLN cc_start: 0.9343 (tp40) cc_final: 0.8904 (tp-100) REVERT: B 126 ASP cc_start: 0.8798 (t0) cc_final: 0.8553 (t0) REVERT: B 139 ASP cc_start: 0.8915 (p0) cc_final: 0.8710 (p0) REVERT: B 140 GLU cc_start: 0.8422 (mp0) cc_final: 0.8122 (mp0) REVERT: B 148 MET cc_start: 0.9411 (mtp) cc_final: 0.9102 (mtp) REVERT: C 42 ASP cc_start: 0.9334 (t70) cc_final: 0.9047 (t70) REVERT: C 84 ASP cc_start: 0.8599 (OUTLIER) cc_final: 0.8150 (t0) REVERT: C 107 GLU cc_start: 0.9120 (tp30) cc_final: 0.8880 (tp30) REVERT: C 124 ARG cc_start: 0.9036 (mmp80) cc_final: 0.8674 (mmp80) REVERT: C 126 ASP cc_start: 0.9184 (t0) cc_final: 0.8516 (t70) REVERT: C 131 ASP cc_start: 0.9400 (t0) cc_final: 0.8789 (t0) REVERT: C 176 LYS cc_start: 0.8101 (OUTLIER) cc_final: 0.7741 (ttmm) REVERT: D 7 GLN cc_start: 0.8832 (OUTLIER) cc_final: 0.8432 (pm20) REVERT: D 52 SER cc_start: 0.9392 (t) cc_final: 0.9025 (m) REVERT: D 61 GLU cc_start: 0.9511 (OUTLIER) cc_final: 0.9026 (tm-30) REVERT: D 63 ARG cc_start: 0.9121 (tpp80) cc_final: 0.8653 (mmm-85) REVERT: D 72 MET cc_start: 0.9613 (tmm) cc_final: 0.9167 (tmm) REVERT: D 74 ASN cc_start: 0.9210 (m-40) cc_final: 0.8864 (m-40) REVERT: D 112 GLN cc_start: 0.9344 (tp40) cc_final: 0.8655 (tp40) REVERT: D 116 ASP cc_start: 0.9326 (m-30) cc_final: 0.8736 (m-30) REVERT: D 126 ASP cc_start: 0.9159 (t0) cc_final: 0.8731 (t70) REVERT: D 132 PHE cc_start: 0.9086 (t80) cc_final: 0.8817 (t80) REVERT: E 11 ASN cc_start: 0.8829 (t0) cc_final: 0.8549 (t0) REVERT: E 12 TYR cc_start: 0.9254 (t80) cc_final: 0.8696 (t80) REVERT: E 40 TYR cc_start: 0.9226 (t80) cc_final: 0.8905 (t80) REVERT: E 44 ASP cc_start: 0.9198 (p0) cc_final: 0.8856 (p0) REVERT: E 48 LEU cc_start: 0.9393 (mt) cc_final: 0.8979 (mt) REVERT: E 52 SER cc_start: 0.9397 (t) cc_final: 0.9003 (m) REVERT: E 57 GLU cc_start: 0.9115 (tp30) cc_final: 0.8777 (tp30) REVERT: E 68 ARG cc_start: 0.9126 (ttm110) cc_final: 0.8377 (ptm160) REVERT: E 112 GLN cc_start: 0.9171 (tp40) cc_final: 0.8612 (tp40) REVERT: E 116 ASP cc_start: 0.8937 (m-30) cc_final: 0.8560 (m-30) REVERT: E 125 THR cc_start: 0.9415 (m) cc_final: 0.8810 (p) REVERT: E 131 ASP cc_start: 0.9241 (OUTLIER) cc_final: 0.8986 (t0) REVERT: E 136 HIS cc_start: 0.9009 (OUTLIER) cc_final: 0.8178 (p90) REVERT: E 140 GLU cc_start: 0.8492 (mp0) cc_final: 0.8133 (mp0) REVERT: E 168 TYR cc_start: 0.9098 (t80) cc_final: 0.8878 (t80) REVERT: E 171 GLU cc_start: 0.8792 (OUTLIER) cc_final: 0.8394 (tm-30) REVERT: F 17 GLU cc_start: 0.9049 (tt0) cc_final: 0.8777 (tt0) REVERT: F 31 SER cc_start: 0.9529 (OUTLIER) cc_final: 0.9176 (m) REVERT: F 42 ASP cc_start: 0.9154 (t70) cc_final: 0.8797 (t0) REVERT: F 44 ASP cc_start: 0.8338 (p0) cc_final: 0.7543 (p0) REVERT: F 52 SER cc_start: 0.9399 (t) cc_final: 0.9144 (m) REVERT: F 67 GLU cc_start: 0.8936 (mt-10) cc_final: 0.8533 (mt-10) REVERT: F 68 ARG cc_start: 0.8955 (mtm-85) cc_final: 0.8743 (mtm-85) REVERT: F 79 ARG cc_start: 0.8898 (mmp80) cc_final: 0.8299 (mmp80) REVERT: F 104 MET cc_start: 0.8840 (ttp) cc_final: 0.8562 (tpp) REVERT: F 107 GLU cc_start: 0.8967 (tp30) cc_final: 0.8205 (tp30) REVERT: F 112 GLN cc_start: 0.9263 (tp40) cc_final: 0.8537 (tp-100) REVERT: F 153 THR cc_start: 0.8989 (OUTLIER) cc_final: 0.8665 (p) REVERT: F 170 PHE cc_start: 0.9366 (t80) cc_final: 0.9082 (t80) REVERT: F 172 ARG cc_start: 0.9416 (mmp80) cc_final: 0.9215 (tpp80) REVERT: G 53 HIS cc_start: 0.8787 (t-90) cc_final: 0.8035 (t-90) REVERT: G 57 GLU cc_start: 0.8881 (mt-10) cc_final: 0.8650 (mt-10) REVERT: G 60 GLU cc_start: 0.8828 (tm-30) cc_final: 0.8543 (tm-30) REVERT: G 63 ARG cc_start: 0.9339 (ttm110) cc_final: 0.9084 (ttm110) REVERT: G 64 GLU cc_start: 0.8895 (mt-10) cc_final: 0.8367 (mt-10) REVERT: G 68 ARG cc_start: 0.9195 (ttp-110) cc_final: 0.8891 (ttp-110) REVERT: G 73 GLN cc_start: 0.9048 (tp40) cc_final: 0.8780 (tm-30) REVERT: G 75 GLN cc_start: 0.9371 (mp-120) cc_final: 0.9102 (mp10) REVERT: G 104 MET cc_start: 0.8994 (ttt) cc_final: 0.8656 (ttm) REVERT: G 107 GLU cc_start: 0.8657 (mm-30) cc_final: 0.7934 (mm-30) REVERT: G 111 ASN cc_start: 0.9683 (t0) cc_final: 0.9482 (t0) REVERT: G 140 GLU cc_start: 0.9245 (mm-30) cc_final: 0.8979 (mt-10) REVERT: H 35 LEU cc_start: 0.9665 (tp) cc_final: 0.9335 (tp) REVERT: H 57 GLU cc_start: 0.8936 (mm-30) cc_final: 0.8644 (mm-30) REVERT: H 72 MET cc_start: 0.9663 (tmm) cc_final: 0.9343 (tmm) REVERT: H 171 GLU cc_start: 0.9243 (tm-30) cc_final: 0.8918 (tm-30) REVERT: I 29 GLN cc_start: 0.9406 (mt0) cc_final: 0.9163 (mm110) REVERT: I 42 ASP cc_start: 0.9275 (t70) cc_final: 0.8953 (t0) REVERT: I 61 GLU cc_start: 0.9210 (mt-10) cc_final: 0.8930 (mm-30) REVERT: I 98 ASP cc_start: 0.9275 (OUTLIER) cc_final: 0.8998 (t0) REVERT: I 107 GLU cc_start: 0.9169 (tp30) cc_final: 0.8685 (tp30) REVERT: I 126 ASP cc_start: 0.9181 (t0) cc_final: 0.8968 (t0) REVERT: J 44 ASP cc_start: 0.8682 (p0) cc_final: 0.8433 (p0) REVERT: J 68 ARG cc_start: 0.9448 (mtt180) cc_final: 0.9195 (ttm170) REVERT: J 73 GLN cc_start: 0.9013 (OUTLIER) cc_final: 0.8486 (tm-30) REVERT: J 124 ARG cc_start: 0.9237 (mmt-90) cc_final: 0.9006 (mmt-90) REVERT: K 7 GLN cc_start: 0.8569 (OUTLIER) cc_final: 0.7733 (pm20) REVERT: K 42 ASP cc_start: 0.9435 (t70) cc_final: 0.8809 (t70) REVERT: K 56 ARG cc_start: 0.9047 (ttm-80) cc_final: 0.8466 (ttm-80) REVERT: K 71 LYS cc_start: 0.9464 (ttpt) cc_final: 0.9186 (ttpt) REVERT: K 72 MET cc_start: 0.9682 (tmm) cc_final: 0.9428 (ppp) REVERT: K 74 ASN cc_start: 0.9232 (m-40) cc_final: 0.8918 (m-40) REVERT: K 81 LEU cc_start: 0.8980 (OUTLIER) cc_final: 0.8738 (mm) REVERT: K 87 LYS cc_start: 0.9076 (OUTLIER) cc_final: 0.8790 (ptpp) REVERT: K 104 MET cc_start: 0.9041 (mmm) cc_final: 0.8676 (tpp) REVERT: K 108 LYS cc_start: 0.9255 (mtpt) cc_final: 0.9036 (mmmt) REVERT: K 126 ASP cc_start: 0.9316 (t0) cc_final: 0.8952 (t0) REVERT: K 143 LYS cc_start: 0.9351 (mtmm) cc_final: 0.9088 (mtmm) REVERT: K 172 ARG cc_start: 0.9251 (tpp80) cc_final: 0.9013 (tpp80) REVERT: L 29 GLN cc_start: 0.9439 (tt0) cc_final: 0.8869 (tm-30) REVERT: L 52 SER cc_start: 0.9556 (OUTLIER) cc_final: 0.9188 (p) REVERT: L 53 HIS cc_start: 0.9129 (t-90) cc_final: 0.8638 (t-90) REVERT: L 64 GLU cc_start: 0.9276 (mt-10) cc_final: 0.8828 (tm-30) REVERT: L 67 GLU cc_start: 0.9268 (tm-30) cc_final: 0.8896 (tp30) REVERT: L 68 ARG cc_start: 0.9042 (ttp-170) cc_final: 0.7815 (ttp-170) REVERT: L 74 ASN cc_start: 0.9397 (m-40) cc_final: 0.8898 (m-40) REVERT: L 112 GLN cc_start: 0.9203 (tp40) cc_final: 0.8300 (tp-100) REVERT: L 116 ASP cc_start: 0.8901 (m-30) cc_final: 0.7932 (m-30) REVERT: L 126 ASP cc_start: 0.9037 (t70) cc_final: 0.8729 (t0) REVERT: L 139 ASP cc_start: 0.8895 (t70) cc_final: 0.8220 (t0) REVERT: L 143 LYS cc_start: 0.9522 (mtpt) cc_final: 0.9177 (mtmm) REVERT: M 11 ASN cc_start: 0.8828 (t0) cc_final: 0.8541 (t0) REVERT: M 46 VAL cc_start: 0.9359 (t) cc_final: 0.9116 (p) REVERT: M 56 ARG cc_start: 0.9280 (tpp80) cc_final: 0.8862 (ttm-80) REVERT: M 63 ARG cc_start: 0.9009 (ttm-80) cc_final: 0.8787 (ttm-80) REVERT: M 75 GLN cc_start: 0.9382 (OUTLIER) cc_final: 0.8623 (mp10) REVERT: M 111 ASN cc_start: 0.9629 (t0) cc_final: 0.9365 (t0) REVERT: M 176 LYS cc_start: 0.8635 (OUTLIER) cc_final: 0.8193 (pttm) REVERT: N 42 ASP cc_start: 0.9098 (t70) cc_final: 0.8441 (t70) REVERT: N 44 ASP cc_start: 0.8216 (p0) cc_final: 0.7914 (p0) REVERT: N 52 SER cc_start: 0.9523 (t) cc_final: 0.9100 (m) REVERT: N 53 HIS cc_start: 0.9142 (t-170) cc_final: 0.8935 (t-170) REVERT: N 61 GLU cc_start: 0.9318 (OUTLIER) cc_final: 0.9098 (tm-30) REVERT: N 64 GLU cc_start: 0.9197 (OUTLIER) cc_final: 0.8718 (mp0) REVERT: N 74 ASN cc_start: 0.9030 (m-40) cc_final: 0.8537 (m-40) REVERT: N 112 GLN cc_start: 0.9018 (tp40) cc_final: 0.8324 (tp40) REVERT: N 126 ASP cc_start: 0.8930 (t0) cc_final: 0.8523 (t0) REVERT: N 140 GLU cc_start: 0.8880 (mp0) cc_final: 0.8375 (mp0) REVERT: O 15 ASP cc_start: 0.9302 (p0) cc_final: 0.8875 (p0) REVERT: O 39 PHE cc_start: 0.9091 (m-10) cc_final: 0.8609 (m-10) REVERT: O 41 PHE cc_start: 0.9521 (m-80) cc_final: 0.9211 (m-80) REVERT: O 42 ASP cc_start: 0.9423 (t0) cc_final: 0.8693 (t0) REVERT: O 44 ASP cc_start: 0.8633 (p0) cc_final: 0.7823 (p0) REVERT: O 53 HIS cc_start: 0.8842 (t70) cc_final: 0.7787 (t-90) REVERT: O 57 GLU cc_start: 0.9183 (mm-30) cc_final: 0.8562 (mm-30) REVERT: O 64 GLU cc_start: 0.9339 (mt-10) cc_final: 0.9067 (mm-30) REVERT: O 68 ARG cc_start: 0.9261 (ttm-80) cc_final: 0.8815 (ttm110) REVERT: O 71 LYS cc_start: 0.9496 (ttmm) cc_final: 0.9236 (tppt) REVERT: O 101 LYS cc_start: 0.9359 (mtmt) cc_final: 0.9036 (mtmt) REVERT: O 124 ARG cc_start: 0.9280 (mmt-90) cc_final: 0.9027 (mmt-90) REVERT: O 126 ASP cc_start: 0.8990 (t0) cc_final: 0.8609 (t0) REVERT: O 136 HIS cc_start: 0.9186 (OUTLIER) cc_final: 0.8932 (p-80) REVERT: O 147 LYS cc_start: 0.9605 (ttpp) cc_final: 0.9338 (ttpp) REVERT: O 172 ARG cc_start: 0.9259 (mmp80) cc_final: 0.8778 (mmp80) REVERT: P 42 ASP cc_start: 0.9012 (t0) cc_final: 0.8625 (t0) REVERT: P 53 HIS cc_start: 0.9116 (t-170) cc_final: 0.8398 (t70) REVERT: P 57 GLU cc_start: 0.9110 (mm-30) cc_final: 0.8603 (mm-30) REVERT: P 61 GLU cc_start: 0.9469 (mt-10) cc_final: 0.8988 (tm-30) REVERT: P 64 GLU cc_start: 0.9491 (tp30) cc_final: 0.8892 (tm-30) REVERT: P 135 THR cc_start: 0.9065 (t) cc_final: 0.8566 (p) REVERT: P 139 ASP cc_start: 0.8873 (t70) cc_final: 0.8506 (p0) REVERT: Q 53 HIS cc_start: 0.9143 (t-170) cc_final: 0.8395 (t-90) REVERT: Q 57 GLU cc_start: 0.9300 (mm-30) cc_final: 0.9026 (mm-30) REVERT: Q 67 GLU cc_start: 0.9174 (mt-10) cc_final: 0.8893 (mt-10) REVERT: Q 68 ARG cc_start: 0.8985 (ttm170) cc_final: 0.8602 (ttm110) REVERT: Q 112 GLN cc_start: 0.9129 (tp40) cc_final: 0.8761 (tp40) REVERT: Q 126 ASP cc_start: 0.9040 (t0) cc_final: 0.8829 (t0) REVERT: Q 171 GLU cc_start: 0.8996 (tm-30) cc_final: 0.8652 (tm-30) REVERT: Q 172 ARG cc_start: 0.9302 (mmp80) cc_final: 0.9016 (mmp80) REVERT: R 42 ASP cc_start: 0.9371 (t0) cc_final: 0.9117 (t0) REVERT: R 49 GLU cc_start: 0.9132 (tm-30) cc_final: 0.8811 (tm-30) REVERT: R 68 ARG cc_start: 0.9154 (mtm-85) cc_final: 0.8650 (mtt-85) REVERT: R 73 GLN cc_start: 0.9262 (tp40) cc_final: 0.8923 (tp40) REVERT: R 126 ASP cc_start: 0.9107 (t0) cc_final: 0.8667 (t0) REVERT: S 42 ASP cc_start: 0.9437 (t0) cc_final: 0.8559 (t0) REVERT: S 74 ASN cc_start: 0.9344 (m-40) cc_final: 0.9060 (m110) REVERT: S 104 MET cc_start: 0.9098 (ttp) cc_final: 0.8884 (tmm) REVERT: S 126 ASP cc_start: 0.8796 (t0) cc_final: 0.8220 (t0) REVERT: S 143 LYS cc_start: 0.9228 (mtmm) cc_final: 0.8812 (mtmm) REVERT: T 7 GLN cc_start: 0.7960 (pm20) cc_final: 0.7303 (pm20) REVERT: T 12 TYR cc_start: 0.8956 (t80) cc_final: 0.8714 (t80) REVERT: T 53 HIS cc_start: 0.9165 (t70) cc_final: 0.8013 (t-90) REVERT: T 57 GLU cc_start: 0.8881 (mm-30) cc_final: 0.8512 (mm-30) REVERT: T 61 GLU cc_start: 0.9129 (OUTLIER) cc_final: 0.8708 (mm-30) REVERT: T 68 ARG cc_start: 0.9240 (ttp-170) cc_final: 0.8120 (ttp-170) REVERT: T 74 ASN cc_start: 0.9043 (m-40) cc_final: 0.8623 (m-40) REVERT: T 104 MET cc_start: 0.9115 (tpp) cc_final: 0.8760 (tpp) REVERT: T 107 GLU cc_start: 0.8907 (tp30) cc_final: 0.8548 (tp30) REVERT: T 136 HIS cc_start: 0.8946 (OUTLIER) cc_final: 0.7858 (p-80) REVERT: T 144 LEU cc_start: 0.9523 (tp) cc_final: 0.9217 (tp) REVERT: T 148 MET cc_start: 0.9286 (mtt) cc_final: 0.8603 (mmm) REVERT: T 170 PHE cc_start: 0.9115 (t80) cc_final: 0.8821 (t80) REVERT: U 29 GLN cc_start: 0.9142 (tp40) cc_final: 0.8829 (tp40) REVERT: U 42 ASP cc_start: 0.9241 (t0) cc_final: 0.8715 (t0) REVERT: U 48 LEU cc_start: 0.9244 (OUTLIER) cc_final: 0.8814 (mp) REVERT: U 60 GLU cc_start: 0.9553 (tp30) cc_final: 0.8919 (tp30) REVERT: U 63 ARG cc_start: 0.8999 (ttm-80) cc_final: 0.8412 (ttm110) REVERT: U 68 ARG cc_start: 0.8386 (ptm160) cc_final: 0.7976 (ptm160) REVERT: U 104 MET cc_start: 0.8431 (ttm) cc_final: 0.8201 (tpp) REVERT: U 112 GLN cc_start: 0.9462 (tp40) cc_final: 0.8911 (tp40) REVERT: U 116 ASP cc_start: 0.9185 (m-30) cc_final: 0.8912 (m-30) REVERT: U 136 HIS cc_start: 0.8583 (OUTLIER) cc_final: 0.7862 (p-80) REVERT: U 171 GLU cc_start: 0.9387 (tm-30) cc_final: 0.8940 (tm-30) REVERT: V 39 PHE cc_start: 0.9278 (m-80) cc_final: 0.9010 (m-80) REVERT: V 42 ASP cc_start: 0.9272 (t70) cc_final: 0.8787 (t0) REVERT: V 49 GLU cc_start: 0.9182 (tm-30) cc_final: 0.8902 (tm-30) REVERT: V 52 SER cc_start: 0.9650 (t) cc_final: 0.9443 (t) REVERT: V 53 HIS cc_start: 0.8745 (t70) cc_final: 0.8094 (t-90) REVERT: V 56 ARG cc_start: 0.8887 (tpp80) cc_final: 0.8543 (tpp80) REVERT: V 57 GLU cc_start: 0.8775 (mm-30) cc_final: 0.8252 (mm-30) REVERT: V 60 GLU cc_start: 0.9289 (mm-30) cc_final: 0.8982 (tp30) REVERT: V 61 GLU cc_start: 0.9155 (mm-30) cc_final: 0.8835 (mm-30) REVERT: V 64 GLU cc_start: 0.9198 (pt0) cc_final: 0.8890 (pt0) REVERT: V 107 GLU cc_start: 0.8047 (mt-10) cc_final: 0.7767 (mt-10) REVERT: V 111 ASN cc_start: 0.9226 (t0) cc_final: 0.8995 (t0) REVERT: V 172 ARG cc_start: 0.9191 (mmm160) cc_final: 0.8944 (mmm-85) REVERT: W 41 PHE cc_start: 0.9371 (m-80) cc_final: 0.9028 (m-10) REVERT: W 61 GLU cc_start: 0.9173 (mm-30) cc_final: 0.8678 (tm-30) REVERT: W 136 HIS cc_start: 0.8901 (OUTLIER) cc_final: 0.8396 (p-80) REVERT: X 12 TYR cc_start: 0.9305 (t80) cc_final: 0.8501 (t80) REVERT: X 53 HIS cc_start: 0.9089 (t-90) cc_final: 0.8843 (t70) REVERT: X 74 ASN cc_start: 0.9263 (m-40) cc_final: 0.8833 (m-40) REVERT: X 84 ASP cc_start: 0.9072 (m-30) cc_final: 0.8797 (t0) REVERT: X 126 ASP cc_start: 0.8887 (t0) cc_final: 0.8582 (t0) REVERT: X 157 ARG cc_start: 0.8384 (ttm-80) cc_final: 0.7978 (ttp-110) REVERT: X 172 ARG cc_start: 0.9200 (tpp-160) cc_final: 0.8939 (tpp80) outliers start: 173 outliers final: 107 residues processed: 1246 average time/residue: 0.2420 time to fit residues: 466.5319 Evaluate side-chains 1187 residues out of total 3480 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 134 poor density : 1053 time to evaluate : 1.590 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 11 ASN Chi-restraints excluded: chain A residue 27 TYR Chi-restraints excluded: chain A residue 138 LEU Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain B residue 31 SER Chi-restraints excluded: chain B residue 58 LEU Chi-restraints excluded: chain B residue 81 LEU Chi-restraints excluded: chain B residue 87 LYS Chi-restraints excluded: chain B residue 176 LYS Chi-restraints excluded: chain C residue 31 SER Chi-restraints excluded: chain C residue 70 LEU Chi-restraints excluded: chain C residue 84 ASP Chi-restraints excluded: chain C residue 176 LYS Chi-restraints excluded: chain D residue 7 GLN Chi-restraints excluded: chain D residue 58 LEU Chi-restraints excluded: chain D residue 61 GLU Chi-restraints excluded: chain D residue 136 HIS Chi-restraints excluded: chain E residue 17 GLU Chi-restraints excluded: chain E residue 20 VAL Chi-restraints excluded: chain E residue 31 SER Chi-restraints excluded: chain E residue 131 ASP Chi-restraints excluded: chain E residue 136 HIS Chi-restraints excluded: chain E residue 145 ILE Chi-restraints excluded: chain E residue 171 GLU Chi-restraints excluded: chain E residue 174 THR Chi-restraints excluded: chain F residue 31 SER Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 92 GLU Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain F residue 131 ASP Chi-restraints excluded: chain F residue 136 HIS Chi-restraints excluded: chain F residue 153 THR Chi-restraints excluded: chain G residue 22 SER Chi-restraints excluded: chain G residue 31 SER Chi-restraints excluded: chain G residue 98 ASP Chi-restraints excluded: chain G residue 144 LEU Chi-restraints excluded: chain G residue 145 ILE Chi-restraints excluded: chain H residue 26 LEU Chi-restraints excluded: chain H residue 31 SER Chi-restraints excluded: chain H residue 53 HIS Chi-restraints excluded: chain H residue 136 HIS Chi-restraints excluded: chain H residue 150 ASP Chi-restraints excluded: chain H residue 176 LYS Chi-restraints excluded: chain I residue 23 LEU Chi-restraints excluded: chain I residue 45 ASP Chi-restraints excluded: chain I residue 52 SER Chi-restraints excluded: chain I residue 58 LEU Chi-restraints excluded: chain I residue 81 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 131 ASP Chi-restraints excluded: chain I residue 136 HIS Chi-restraints excluded: chain J residue 26 LEU Chi-restraints excluded: chain J residue 58 LEU Chi-restraints excluded: chain J residue 63 ARG Chi-restraints excluded: chain J residue 73 GLN Chi-restraints excluded: chain J residue 109 LYS Chi-restraints excluded: chain J residue 131 ASP Chi-restraints excluded: chain K residue 7 GLN Chi-restraints excluded: chain K residue 27 TYR Chi-restraints excluded: chain K residue 31 SER Chi-restraints excluded: chain K residue 81 LEU Chi-restraints excluded: chain K residue 87 LYS Chi-restraints excluded: chain K residue 136 HIS Chi-restraints excluded: chain L residue 14 THR Chi-restraints excluded: chain L residue 26 LEU Chi-restraints excluded: chain L residue 46 VAL Chi-restraints excluded: chain L residue 52 SER Chi-restraints excluded: chain L residue 60 GLU Chi-restraints excluded: chain L residue 91 ASP Chi-restraints excluded: chain L residue 136 HIS Chi-restraints excluded: chain L residue 176 LYS Chi-restraints excluded: chain M residue 14 THR Chi-restraints excluded: chain M residue 26 LEU Chi-restraints excluded: chain M residue 31 SER Chi-restraints excluded: chain M residue 35 LEU Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 75 GLN Chi-restraints excluded: chain M residue 81 LEU Chi-restraints excluded: chain M residue 136 HIS Chi-restraints excluded: chain M residue 176 LYS Chi-restraints excluded: chain N residue 26 LEU Chi-restraints excluded: chain N residue 61 GLU Chi-restraints excluded: chain N residue 64 GLU Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 58 LEU Chi-restraints excluded: chain O residue 131 ASP Chi-restraints excluded: chain O residue 136 HIS Chi-restraints excluded: chain O residue 139 ASP Chi-restraints excluded: chain O residue 175 LEU Chi-restraints excluded: chain P residue 6 SER Chi-restraints excluded: chain P residue 16 VAL Chi-restraints excluded: chain P residue 58 LEU Chi-restraints excluded: chain P residue 136 HIS Chi-restraints excluded: chain P residue 144 LEU Chi-restraints excluded: chain P residue 176 LYS Chi-restraints excluded: chain Q residue 16 VAL Chi-restraints excluded: chain Q residue 31 SER Chi-restraints excluded: chain Q residue 72 MET Chi-restraints excluded: chain Q residue 84 ASP Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain Q residue 136 HIS Chi-restraints excluded: chain Q residue 145 ILE Chi-restraints excluded: chain R residue 23 LEU Chi-restraints excluded: chain R residue 31 SER Chi-restraints excluded: chain R residue 87 LYS Chi-restraints excluded: chain R residue 136 HIS Chi-restraints excluded: chain S residue 6 SER Chi-restraints excluded: chain T residue 61 GLU Chi-restraints excluded: chain T residue 136 HIS Chi-restraints excluded: chain U residue 23 LEU Chi-restraints excluded: chain U residue 24 VAL Chi-restraints excluded: chain U residue 31 SER Chi-restraints excluded: chain U residue 48 LEU Chi-restraints excluded: chain U residue 136 HIS Chi-restraints excluded: chain V residue 22 SER Chi-restraints excluded: chain V residue 46 VAL Chi-restraints excluded: chain V residue 58 LEU Chi-restraints excluded: chain V residue 136 HIS Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain W residue 8 ILE Chi-restraints excluded: chain W residue 58 LEU Chi-restraints excluded: chain W residue 136 HIS Chi-restraints excluded: chain W residue 144 LEU Chi-restraints excluded: chain W residue 171 GLU Chi-restraints excluded: chain X residue 8 ILE Chi-restraints excluded: chain X residue 11 ASN Chi-restraints excluded: chain X residue 16 VAL Chi-restraints excluded: chain X residue 26 LEU Chi-restraints excluded: chain X residue 58 LEU Chi-restraints excluded: chain X residue 87 LYS Chi-restraints excluded: chain X residue 152 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 371 optimal weight: 5.9990 chunk 306 optimal weight: 7.9990 chunk 176 optimal weight: 5.9990 chunk 215 optimal weight: 5.9990 chunk 142 optimal weight: 5.9990 chunk 29 optimal weight: 5.9990 chunk 203 optimal weight: 10.0000 chunk 151 optimal weight: 0.0870 chunk 325 optimal weight: 10.0000 chunk 100 optimal weight: 8.9990 chunk 14 optimal weight: 5.9990 overall best weight: 4.8166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 75 GLN ** D 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 74 ASN ** H 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 29 GLN ** N 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 29 GLN ** T 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 53 HIS W 75 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3170 r_free = 0.3170 target = 0.060447 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 27)----------------| | r_work = 0.2991 r_free = 0.2991 target = 0.052952 restraints weight = 119140.220| |-----------------------------------------------------------------------------| r_work (start): 0.2986 rms_B_bonded: 4.17 r_work: 0.2815 rms_B_bonded: 4.68 restraints_weight: 0.5000 r_work (final): 0.2815 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8709 moved from start: 0.5285 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.060 33816 Z= 0.225 Angle : 0.722 12.956 45480 Z= 0.371 Chirality : 0.044 0.249 4872 Planarity : 0.004 0.050 5952 Dihedral : 5.959 59.944 4591 Min Nonbonded Distance : 2.421 Molprobity Statistics. All-atom Clashscore : 15.64 Ramachandran Plot: Outliers : 0.20 % Allowed : 2.84 % Favored : 96.96 % Rotamer: Outliers : 5.49 % Allowed : 24.02 % Favored : 70.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.61 (0.13), residues: 4080 helix: 1.84 (0.09), residues: 3288 sheet: None (None), residues: 0 loop : -2.34 (0.19), residues: 792 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG N 63 TYR 0.039 0.003 TYR G 66 PHE 0.037 0.003 PHE Q 132 TRP 0.007 0.001 TRP X 93 HIS 0.008 0.001 HIS V 136 Details of bonding type rmsd covalent geometry : bond 0.00492 (33816) covalent geometry : angle 0.72168 (45480) hydrogen bonds : bond 0.04295 ( 2679) hydrogen bonds : angle 4.22989 ( 8037) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8160 Ramachandran restraints generated. 4080 Oldfield, 0 Emsley, 4080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8160 Ramachandran restraints generated. 4080 Oldfield, 0 Emsley, 4080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1285 residues out of total 3480 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 191 poor density : 1094 time to evaluate : 1.311 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: 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: 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: symmetry clash REVERT: A 11 ASN cc_start: 0.9401 (OUTLIER) cc_final: 0.9153 (p0) REVERT: A 12 TYR cc_start: 0.8610 (t80) cc_final: 0.8328 (t80) REVERT: A 29 GLN cc_start: 0.9143 (tp40) cc_final: 0.8912 (tp40) REVERT: A 42 ASP cc_start: 0.9279 (t0) cc_final: 0.8811 (t0) REVERT: A 52 SER cc_start: 0.9467 (t) cc_final: 0.9225 (m) REVERT: A 74 ASN cc_start: 0.9272 (m-40) cc_final: 0.8707 (m-40) REVERT: A 107 GLU cc_start: 0.8843 (mm-30) cc_final: 0.8508 (mm-30) REVERT: A 112 GLN cc_start: 0.9314 (tp40) cc_final: 0.8848 (tp-100) REVERT: A 141 GLU cc_start: 0.8879 (tp30) cc_final: 0.8436 (tp30) REVERT: A 167 GLU cc_start: 0.9057 (tt0) cc_final: 0.8766 (tt0) REVERT: B 12 TYR cc_start: 0.8950 (t80) cc_final: 0.8593 (t80) REVERT: B 22 SER cc_start: 0.9663 (m) cc_final: 0.9422 (p) REVERT: B 48 LEU cc_start: 0.9487 (mt) cc_final: 0.9269 (mp) REVERT: B 56 ARG cc_start: 0.9050 (tpp80) cc_final: 0.8673 (tpp80) REVERT: B 67 GLU cc_start: 0.9030 (pp20) cc_final: 0.8780 (pp20) REVERT: B 72 MET cc_start: 0.9667 (tmm) cc_final: 0.9170 (tmm) REVERT: B 98 ASP cc_start: 0.9539 (t0) cc_final: 0.9200 (m-30) REVERT: B 101 LYS cc_start: 0.9053 (OUTLIER) cc_final: 0.8825 (mtmm) REVERT: B 126 ASP cc_start: 0.8796 (t0) cc_final: 0.8554 (t0) REVERT: B 148 MET cc_start: 0.9424 (mtp) cc_final: 0.9136 (mtp) REVERT: C 42 ASP cc_start: 0.9332 (t70) cc_final: 0.9043 (t70) REVERT: C 84 ASP cc_start: 0.8703 (OUTLIER) cc_final: 0.8315 (t0) REVERT: C 104 MET cc_start: 0.9274 (tpp) cc_final: 0.8970 (tpp) REVERT: C 126 ASP cc_start: 0.9209 (t0) cc_final: 0.8528 (t70) REVERT: C 131 ASP cc_start: 0.9401 (t0) cc_final: 0.8803 (t0) REVERT: C 137 PHE cc_start: 0.9178 (m-80) cc_final: 0.8944 (m-80) REVERT: C 176 LYS cc_start: 0.8143 (OUTLIER) cc_final: 0.7797 (ttmm) REVERT: D 7 GLN cc_start: 0.8752 (OUTLIER) cc_final: 0.8308 (pm20) REVERT: D 52 SER cc_start: 0.9301 (t) cc_final: 0.8899 (m) REVERT: D 61 GLU cc_start: 0.9376 (mt-10) cc_final: 0.9164 (tm-30) REVERT: D 63 ARG cc_start: 0.9113 (tpp80) cc_final: 0.8318 (ttm-80) REVERT: D 64 GLU cc_start: 0.9236 (mt-10) cc_final: 0.8780 (mp0) REVERT: D 66 TYR cc_start: 0.9553 (p90) cc_final: 0.9221 (p90) REVERT: D 72 MET cc_start: 0.9635 (tmm) cc_final: 0.9197 (tmm) REVERT: D 74 ASN cc_start: 0.9192 (m110) cc_final: 0.8938 (m-40) REVERT: D 112 GLN cc_start: 0.9338 (tp40) cc_final: 0.8563 (tp-100) REVERT: D 116 ASP cc_start: 0.9324 (m-30) cc_final: 0.8655 (m-30) REVERT: D 126 ASP cc_start: 0.9237 (t0) cc_final: 0.8771 (t0) REVERT: D 143 LYS cc_start: 0.9442 (mtmm) cc_final: 0.9048 (mtmm) REVERT: E 11 ASN cc_start: 0.8817 (t0) cc_final: 0.8542 (t0) REVERT: E 12 TYR cc_start: 0.9307 (t80) cc_final: 0.8874 (t80) REVERT: E 17 GLU cc_start: 0.9151 (OUTLIER) cc_final: 0.8776 (mt-10) REVERT: E 40 TYR cc_start: 0.9201 (t80) cc_final: 0.8860 (t80) REVERT: E 44 ASP cc_start: 0.9199 (p0) cc_final: 0.8885 (p0) REVERT: E 52 SER cc_start: 0.9418 (t) cc_final: 0.9050 (m) REVERT: E 57 GLU cc_start: 0.9085 (tp30) cc_final: 0.8764 (tp30) REVERT: E 64 GLU cc_start: 0.9214 (mt-10) cc_final: 0.8975 (mt-10) REVERT: E 68 ARG cc_start: 0.9128 (ttm110) cc_final: 0.8301 (ptm160) REVERT: E 112 GLN cc_start: 0.9164 (tp40) cc_final: 0.8548 (tp40) REVERT: E 116 ASP cc_start: 0.8908 (m-30) cc_final: 0.8499 (m-30) REVERT: E 125 THR cc_start: 0.9424 (m) cc_final: 0.8846 (p) REVERT: E 136 HIS cc_start: 0.8943 (OUTLIER) cc_final: 0.8121 (p90) REVERT: E 168 TYR cc_start: 0.9134 (t80) cc_final: 0.8820 (t80) REVERT: E 171 GLU cc_start: 0.8789 (OUTLIER) cc_final: 0.8395 (tm-30) REVERT: F 12 TYR cc_start: 0.8132 (t80) cc_final: 0.7567 (t80) REVERT: F 31 SER cc_start: 0.9547 (OUTLIER) cc_final: 0.9193 (m) REVERT: F 42 ASP cc_start: 0.9195 (t70) cc_final: 0.8828 (t0) REVERT: F 44 ASP cc_start: 0.8283 (p0) cc_final: 0.7463 (p0) REVERT: F 52 SER cc_start: 0.9379 (t) cc_final: 0.9104 (m) REVERT: F 67 GLU cc_start: 0.8970 (mt-10) cc_final: 0.8498 (mt-10) REVERT: F 68 ARG cc_start: 0.8988 (mtm-85) cc_final: 0.8782 (mtm-85) REVERT: F 79 ARG cc_start: 0.8890 (mmp80) cc_final: 0.8375 (mmp80) REVERT: F 112 GLN cc_start: 0.9260 (tp40) cc_final: 0.8461 (tp-100) REVERT: F 153 THR cc_start: 0.9007 (OUTLIER) cc_final: 0.8665 (p) REVERT: F 170 PHE cc_start: 0.9359 (t80) cc_final: 0.9056 (t80) REVERT: G 53 HIS cc_start: 0.8874 (t-90) cc_final: 0.8393 (t-90) REVERT: G 64 GLU cc_start: 0.8844 (mt-10) cc_final: 0.8587 (mt-10) REVERT: G 73 GLN cc_start: 0.9067 (tp40) cc_final: 0.8765 (tm-30) REVERT: G 75 GLN cc_start: 0.9392 (mp-120) cc_final: 0.9137 (mm-40) REVERT: G 104 MET cc_start: 0.9015 (ttt) cc_final: 0.8701 (tpp) REVERT: G 107 GLU cc_start: 0.8678 (mm-30) cc_final: 0.8164 (mm-30) REVERT: G 140 GLU cc_start: 0.9249 (mm-30) cc_final: 0.9039 (mt-10) REVERT: H 17 GLU cc_start: 0.9013 (tt0) cc_final: 0.8669 (tt0) REVERT: H 35 LEU cc_start: 0.9671 (tp) cc_final: 0.9348 (tp) REVERT: H 49 GLU cc_start: 0.8900 (tm-30) cc_final: 0.8659 (tm-30) REVERT: H 57 GLU cc_start: 0.8968 (mm-30) cc_final: 0.8630 (mt-10) REVERT: H 67 GLU cc_start: 0.9109 (mm-30) cc_final: 0.8679 (mm-30) REVERT: H 72 MET cc_start: 0.9661 (tmm) cc_final: 0.9321 (tmm) REVERT: H 112 GLN cc_start: 0.9217 (tp40) cc_final: 0.8693 (tp-100) REVERT: H 171 GLU cc_start: 0.9226 (tm-30) cc_final: 0.8973 (tm-30) REVERT: H 172 ARG cc_start: 0.9127 (mmm160) cc_final: 0.8674 (mmm160) REVERT: I 29 GLN cc_start: 0.9443 (mt0) cc_final: 0.9202 (mm-40) REVERT: I 42 ASP cc_start: 0.9343 (t70) cc_final: 0.9081 (t0) REVERT: I 52 SER cc_start: 0.9409 (OUTLIER) cc_final: 0.9208 (t) REVERT: I 60 GLU cc_start: 0.9167 (mm-30) cc_final: 0.8793 (tp30) REVERT: I 61 GLU cc_start: 0.9218 (mt-10) cc_final: 0.8958 (mm-30) REVERT: I 64 GLU cc_start: 0.9434 (mm-30) cc_final: 0.9054 (mp0) REVERT: I 98 ASP cc_start: 0.9289 (OUTLIER) cc_final: 0.8998 (t0) REVERT: I 141 GLU cc_start: 0.8600 (OUTLIER) cc_final: 0.8343 (tp30) REVERT: I 148 MET cc_start: 0.9457 (ttm) cc_final: 0.8982 (ttm) REVERT: J 73 GLN cc_start: 0.9040 (OUTLIER) cc_final: 0.8527 (tm-30) REVERT: J 109 LYS cc_start: 0.9408 (OUTLIER) cc_final: 0.9197 (ptpt) REVERT: J 124 ARG cc_start: 0.9247 (mmt-90) cc_final: 0.9008 (mmt-90) REVERT: J 136 HIS cc_start: 0.8733 (OUTLIER) cc_final: 0.8374 (p-80) REVERT: J 140 GLU cc_start: 0.8536 (mt-10) cc_final: 0.8183 (pt0) REVERT: K 7 GLN cc_start: 0.8622 (OUTLIER) cc_final: 0.7884 (pm20) REVERT: K 42 ASP cc_start: 0.9475 (t70) cc_final: 0.8879 (t70) REVERT: K 56 ARG cc_start: 0.9055 (ttm-80) cc_final: 0.8487 (ttm-80) REVERT: K 72 MET cc_start: 0.9685 (tmm) cc_final: 0.9368 (tmm) REVERT: K 74 ASN cc_start: 0.9275 (m-40) cc_final: 0.9007 (m-40) REVERT: K 87 LYS cc_start: 0.9126 (OUTLIER) cc_final: 0.8869 (ptpp) REVERT: K 104 MET cc_start: 0.9069 (mmm) cc_final: 0.8690 (tpp) REVERT: K 143 LYS cc_start: 0.9361 (mtmm) cc_final: 0.9133 (mtmm) REVERT: K 172 ARG cc_start: 0.9262 (tpp80) cc_final: 0.9020 (tpp80) REVERT: L 12 TYR cc_start: 0.8782 (t80) cc_final: 0.8120 (t80) REVERT: L 29 GLN cc_start: 0.9459 (tt0) cc_final: 0.8888 (tm-30) REVERT: L 44 ASP cc_start: 0.8610 (p0) cc_final: 0.8368 (p0) REVERT: L 52 SER cc_start: 0.9550 (t) cc_final: 0.9181 (p) REVERT: L 53 HIS cc_start: 0.9122 (t-90) cc_final: 0.8620 (t-90) REVERT: L 64 GLU cc_start: 0.9280 (mt-10) cc_final: 0.8791 (tm-30) REVERT: L 67 GLU cc_start: 0.9264 (tm-30) cc_final: 0.8787 (tm-30) REVERT: L 68 ARG cc_start: 0.9034 (ttp-170) cc_final: 0.8411 (ttp-170) REVERT: L 74 ASN cc_start: 0.9415 (m-40) cc_final: 0.8986 (m-40) REVERT: L 112 GLN cc_start: 0.9212 (tp40) cc_final: 0.8579 (tp40) REVERT: L 116 ASP cc_start: 0.8914 (m-30) cc_final: 0.8412 (m-30) REVERT: L 124 ARG cc_start: 0.9410 (mmt-90) cc_final: 0.9106 (mmp80) REVERT: L 126 ASP cc_start: 0.9048 (t0) cc_final: 0.8724 (t0) REVERT: L 139 ASP cc_start: 0.8880 (t70) cc_final: 0.8147 (t0) REVERT: L 143 LYS cc_start: 0.9535 (mtpt) cc_final: 0.9171 (mtmm) REVERT: L 170 PHE cc_start: 0.9509 (t80) cc_final: 0.9267 (t80) REVERT: M 11 ASN cc_start: 0.8816 (t0) cc_final: 0.8524 (t0) REVERT: M 46 VAL cc_start: 0.9390 (t) cc_final: 0.9147 (p) REVERT: M 56 ARG cc_start: 0.9298 (tpp80) cc_final: 0.8864 (ttm-80) REVERT: M 63 ARG cc_start: 0.9010 (ttm-80) cc_final: 0.8764 (ttm-80) REVERT: M 75 GLN cc_start: 0.9434 (OUTLIER) cc_final: 0.8652 (mp10) REVERT: M 176 LYS cc_start: 0.8665 (OUTLIER) cc_final: 0.8244 (pttm) REVERT: N 42 ASP cc_start: 0.9073 (t70) cc_final: 0.8289 (t70) REVERT: N 53 HIS cc_start: 0.9140 (t-170) cc_final: 0.8374 (t70) REVERT: N 57 GLU cc_start: 0.9295 (mm-30) cc_final: 0.8703 (mm-30) REVERT: N 61 GLU cc_start: 0.9337 (OUTLIER) cc_final: 0.9109 (tm-30) REVERT: N 64 GLU cc_start: 0.9171 (OUTLIER) cc_final: 0.8663 (mp0) REVERT: N 68 ARG cc_start: 0.9193 (mtm-85) cc_final: 0.8962 (mtm180) REVERT: N 74 ASN cc_start: 0.9051 (m-40) cc_final: 0.8650 (m-40) REVERT: N 112 GLN cc_start: 0.8999 (tp40) cc_final: 0.8300 (tp40) REVERT: N 140 GLU cc_start: 0.8877 (mp0) cc_final: 0.8405 (mp0) REVERT: O 15 ASP cc_start: 0.9270 (p0) cc_final: 0.8858 (p0) REVERT: O 39 PHE cc_start: 0.9141 (m-10) cc_final: 0.8741 (m-10) REVERT: O 42 ASP cc_start: 0.9455 (t0) cc_final: 0.8724 (t0) REVERT: O 44 ASP cc_start: 0.8586 (p0) cc_final: 0.7780 (p0) REVERT: O 53 HIS cc_start: 0.8871 (t70) cc_final: 0.7779 (t-90) REVERT: O 57 GLU cc_start: 0.9171 (mm-30) cc_final: 0.8540 (mm-30) REVERT: O 63 ARG cc_start: 0.8873 (ttp80) cc_final: 0.8536 (ttm110) REVERT: O 64 GLU cc_start: 0.9340 (mt-10) cc_final: 0.9013 (mm-30) REVERT: O 68 ARG cc_start: 0.9296 (ttm-80) cc_final: 0.8806 (ttm110) REVERT: O 71 LYS cc_start: 0.9499 (ttmm) cc_final: 0.9244 (tppt) REVERT: O 74 ASN cc_start: 0.9323 (m-40) cc_final: 0.8920 (t0) REVERT: O 124 ARG cc_start: 0.9309 (mmt-90) cc_final: 0.9067 (mmt-90) REVERT: O 126 ASP cc_start: 0.8974 (t0) cc_final: 0.8635 (t0) REVERT: O 136 HIS cc_start: 0.9140 (OUTLIER) cc_final: 0.8862 (p-80) REVERT: O 172 ARG cc_start: 0.9291 (mmp80) cc_final: 0.8874 (mmp80) REVERT: P 42 ASP cc_start: 0.9055 (t0) cc_final: 0.8679 (t70) REVERT: P 53 HIS cc_start: 0.9106 (t-170) cc_final: 0.8424 (t70) REVERT: P 57 GLU cc_start: 0.9110 (mm-30) cc_final: 0.8563 (mm-30) REVERT: P 64 GLU cc_start: 0.9500 (tp30) cc_final: 0.8923 (tm-30) REVERT: P 135 THR cc_start: 0.9052 (t) cc_final: 0.8287 (p) REVERT: P 139 ASP cc_start: 0.8945 (t70) cc_final: 0.8464 (p0) REVERT: P 148 MET cc_start: 0.9192 (mtp) cc_final: 0.8931 (ttm) REVERT: Q 53 HIS cc_start: 0.9148 (t-170) cc_final: 0.8308 (t-90) REVERT: Q 57 GLU cc_start: 0.9328 (mm-30) cc_final: 0.8951 (mm-30) REVERT: Q 67 GLU cc_start: 0.9180 (mt-10) cc_final: 0.8877 (mt-10) REVERT: Q 68 ARG cc_start: 0.8949 (ttm170) cc_final: 0.8493 (ttm110) REVERT: Q 75 GLN cc_start: 0.9158 (mt0) cc_final: 0.8869 (mt0) REVERT: Q 126 ASP cc_start: 0.9077 (t0) cc_final: 0.8787 (t0) REVERT: Q 171 GLU cc_start: 0.9004 (tm-30) cc_final: 0.8748 (tm-30) REVERT: Q 172 ARG cc_start: 0.9293 (mmp80) cc_final: 0.8950 (mmp80) REVERT: R 15 ASP cc_start: 0.9245 (p0) cc_final: 0.7894 (p0) REVERT: R 42 ASP cc_start: 0.9434 (t0) cc_final: 0.8979 (t0) REVERT: R 46 VAL cc_start: 0.9296 (t) cc_final: 0.9062 (p) REVERT: R 49 GLU cc_start: 0.9109 (tm-30) cc_final: 0.8571 (tm-30) REVERT: R 53 HIS cc_start: 0.9037 (OUTLIER) cc_final: 0.8655 (m90) REVERT: R 68 ARG cc_start: 0.9156 (mtm-85) cc_final: 0.8668 (mtt-85) REVERT: R 73 GLN cc_start: 0.9245 (tp40) cc_final: 0.8916 (tp40) REVERT: R 124 ARG cc_start: 0.9153 (OUTLIER) cc_final: 0.7781 (tpp80) REVERT: R 126 ASP cc_start: 0.9144 (t0) cc_final: 0.8696 (t0) REVERT: S 42 ASP cc_start: 0.9431 (t0) cc_final: 0.8494 (t0) REVERT: S 49 GLU cc_start: 0.9081 (tp30) cc_final: 0.8848 (tp30) REVERT: S 68 ARG cc_start: 0.9207 (ptp-110) cc_final: 0.8896 (ptp90) REVERT: S 74 ASN cc_start: 0.9305 (m-40) cc_final: 0.8968 (m110) REVERT: S 126 ASP cc_start: 0.8828 (t0) cc_final: 0.8250 (t0) REVERT: S 142 VAL cc_start: 0.9366 (t) cc_final: 0.9071 (p) REVERT: S 143 LYS cc_start: 0.9253 (mtmm) cc_final: 0.8782 (mtmm) REVERT: T 7 GLN cc_start: 0.7829 (pm20) cc_final: 0.7258 (pm20) REVERT: T 29 GLN cc_start: 0.9059 (OUTLIER) cc_final: 0.8836 (mm110) REVERT: T 45 ASP cc_start: 0.8711 (p0) cc_final: 0.8360 (p0) REVERT: T 53 HIS cc_start: 0.9087 (t70) cc_final: 0.8406 (t-90) REVERT: T 57 GLU cc_start: 0.8821 (mm-30) cc_final: 0.8506 (pt0) REVERT: T 61 GLU cc_start: 0.9108 (OUTLIER) cc_final: 0.8697 (mm-30) REVERT: T 68 ARG cc_start: 0.9225 (ttp-170) cc_final: 0.8899 (ttp-170) REVERT: T 74 ASN cc_start: 0.9088 (m-40) cc_final: 0.8681 (m-40) REVERT: T 104 MET cc_start: 0.9160 (tpp) cc_final: 0.8699 (tpp) REVERT: T 126 ASP cc_start: 0.9067 (t0) cc_final: 0.8835 (t0) REVERT: T 135 THR cc_start: 0.9325 (t) cc_final: 0.8995 (p) REVERT: T 148 MET cc_start: 0.9334 (mtt) cc_final: 0.8290 (mtt) REVERT: T 170 PHE cc_start: 0.9166 (t80) cc_final: 0.8839 (t80) REVERT: U 29 GLN cc_start: 0.9140 (tp40) cc_final: 0.8837 (tp40) REVERT: U 42 ASP cc_start: 0.9217 (t0) cc_final: 0.8688 (t0) REVERT: U 48 LEU cc_start: 0.9256 (OUTLIER) cc_final: 0.8717 (mp) REVERT: U 68 ARG cc_start: 0.8325 (ptm160) cc_final: 0.7888 (ptm160) REVERT: U 100 MET cc_start: 0.9098 (mmm) cc_final: 0.8628 (mmt) REVERT: U 112 GLN cc_start: 0.9443 (tp40) cc_final: 0.8880 (tp40) REVERT: U 116 ASP cc_start: 0.9198 (m-30) cc_final: 0.8912 (m-30) REVERT: U 136 HIS cc_start: 0.8645 (OUTLIER) cc_final: 0.7682 (p-80) REVERT: U 147 LYS cc_start: 0.9343 (ttpp) cc_final: 0.9061 (ptmm) REVERT: U 171 GLU cc_start: 0.9401 (tm-30) cc_final: 0.8974 (tm-30) REVERT: V 9 ARG cc_start: 0.8725 (mmm-85) cc_final: 0.8523 (mmm-85) REVERT: V 39 PHE cc_start: 0.9321 (m-80) cc_final: 0.9098 (m-80) REVERT: V 42 ASP cc_start: 0.9315 (t70) cc_final: 0.8832 (t0) REVERT: V 49 GLU cc_start: 0.9160 (tm-30) cc_final: 0.8952 (tm-30) REVERT: V 57 GLU cc_start: 0.8832 (mm-30) cc_final: 0.8297 (mm-30) REVERT: V 61 GLU cc_start: 0.9192 (mm-30) cc_final: 0.8953 (tp30) REVERT: V 64 GLU cc_start: 0.9215 (pt0) cc_final: 0.8982 (pt0) REVERT: V 84 ASP cc_start: 0.9209 (m-30) cc_final: 0.8999 (m-30) REVERT: V 111 ASN cc_start: 0.9247 (t0) cc_final: 0.9033 (t0) REVERT: V 124 ARG cc_start: 0.9499 (mmp80) cc_final: 0.9264 (mmp80) REVERT: V 126 ASP cc_start: 0.9155 (t0) cc_final: 0.8721 (t0) REVERT: V 172 ARG cc_start: 0.9214 (mmm160) cc_final: 0.8912 (mmm160) REVERT: W 41 PHE cc_start: 0.9376 (m-80) cc_final: 0.8943 (m-10) REVERT: W 44 ASP cc_start: 0.9239 (p0) cc_final: 0.8784 (p0) REVERT: W 61 GLU cc_start: 0.9161 (mm-30) cc_final: 0.8678 (tm-30) REVERT: W 68 ARG cc_start: 0.8815 (mtp180) cc_final: 0.8249 (mtp180) REVERT: W 126 ASP cc_start: 0.9381 (t0) cc_final: 0.8628 (t70) REVERT: W 136 HIS cc_start: 0.8856 (OUTLIER) cc_final: 0.8007 (p-80) REVERT: X 12 TYR cc_start: 0.9358 (t80) cc_final: 0.8609 (t80) REVERT: X 53 HIS cc_start: 0.9070 (t-90) cc_final: 0.8655 (t70) REVERT: X 57 GLU cc_start: 0.9085 (mm-30) cc_final: 0.8817 (mm-30) REVERT: X 74 ASN cc_start: 0.9308 (m-40) cc_final: 0.8882 (m-40) REVERT: X 84 ASP cc_start: 0.9052 (m-30) cc_final: 0.8728 (t0) REVERT: X 126 ASP cc_start: 0.8912 (t0) cc_final: 0.8571 (t0) REVERT: X 157 ARG cc_start: 0.8481 (ttm-80) cc_final: 0.8069 (ttp-110) outliers start: 191 outliers final: 122 residues processed: 1210 average time/residue: 0.2366 time to fit residues: 441.3253 Evaluate side-chains 1152 residues out of total 3480 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 152 poor density : 1000 time to evaluate : 0.935 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 11 ASN Chi-restraints excluded: chain A residue 27 TYR Chi-restraints excluded: chain A residue 131 ASP Chi-restraints excluded: chain A residue 138 LEU Chi-restraints excluded: chain B residue 16 VAL Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain B residue 31 SER Chi-restraints excluded: chain B residue 58 LEU Chi-restraints excluded: chain B residue 87 LYS Chi-restraints excluded: chain B residue 101 LYS Chi-restraints excluded: chain B residue 176 LYS Chi-restraints excluded: chain C residue 31 SER Chi-restraints excluded: chain C residue 70 LEU Chi-restraints excluded: chain C residue 75 GLN Chi-restraints excluded: chain C residue 84 ASP Chi-restraints excluded: chain C residue 176 LYS Chi-restraints excluded: chain D residue 7 GLN Chi-restraints excluded: chain D residue 58 LEU Chi-restraints excluded: chain D residue 136 HIS Chi-restraints excluded: chain E residue 17 GLU Chi-restraints excluded: chain E residue 20 VAL Chi-restraints excluded: chain E residue 31 SER Chi-restraints excluded: chain E residue 58 LEU Chi-restraints excluded: chain E residue 131 ASP Chi-restraints excluded: chain E residue 136 HIS Chi-restraints excluded: chain E residue 145 ILE Chi-restraints excluded: chain E residue 171 GLU Chi-restraints excluded: chain E residue 174 THR Chi-restraints excluded: chain F residue 31 SER Chi-restraints excluded: chain F residue 92 GLU Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain F residue 131 ASP Chi-restraints excluded: chain F residue 136 HIS Chi-restraints excluded: chain F residue 145 ILE Chi-restraints excluded: chain F residue 153 THR Chi-restraints excluded: chain G residue 22 SER Chi-restraints excluded: chain G residue 98 ASP Chi-restraints excluded: chain G residue 145 ILE Chi-restraints excluded: chain H residue 26 LEU Chi-restraints excluded: chain H residue 31 SER Chi-restraints excluded: chain H residue 136 HIS Chi-restraints excluded: chain H residue 145 ILE Chi-restraints excluded: chain H residue 176 LYS Chi-restraints excluded: chain I residue 23 LEU Chi-restraints excluded: chain I residue 45 ASP Chi-restraints excluded: chain I residue 52 SER Chi-restraints excluded: chain I residue 81 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 131 ASP Chi-restraints excluded: chain I residue 136 HIS Chi-restraints excluded: chain I residue 141 GLU Chi-restraints excluded: chain J residue 14 THR Chi-restraints excluded: chain J residue 26 LEU Chi-restraints excluded: chain J residue 58 LEU Chi-restraints excluded: chain J residue 63 ARG Chi-restraints excluded: chain J residue 73 GLN Chi-restraints excluded: chain J residue 81 LEU Chi-restraints excluded: chain J residue 109 LYS Chi-restraints excluded: chain J residue 131 ASP Chi-restraints excluded: chain J residue 136 HIS Chi-restraints excluded: chain K residue 7 GLN Chi-restraints excluded: chain K residue 27 TYR Chi-restraints excluded: chain K residue 31 SER Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain K residue 87 LYS Chi-restraints excluded: chain K residue 131 ASP Chi-restraints excluded: chain K residue 136 HIS Chi-restraints excluded: chain L residue 14 THR Chi-restraints excluded: chain L residue 26 LEU Chi-restraints excluded: chain L residue 46 VAL Chi-restraints excluded: chain L residue 60 GLU Chi-restraints excluded: chain L residue 91 ASP Chi-restraints excluded: chain L residue 98 ASP Chi-restraints excluded: chain L residue 136 HIS Chi-restraints excluded: chain L residue 176 LYS Chi-restraints excluded: chain M residue 14 THR Chi-restraints excluded: chain M residue 26 LEU Chi-restraints excluded: chain M residue 31 SER Chi-restraints excluded: chain M residue 35 LEU Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 75 GLN Chi-restraints excluded: chain M residue 81 LEU Chi-restraints excluded: chain M residue 136 HIS Chi-restraints excluded: chain M residue 176 LYS Chi-restraints excluded: chain N residue 31 SER Chi-restraints excluded: chain N residue 61 GLU Chi-restraints excluded: chain N residue 64 GLU Chi-restraints excluded: chain N residue 87 LYS Chi-restraints excluded: chain N residue 115 LEU Chi-restraints excluded: chain N residue 131 ASP Chi-restraints excluded: chain N residue 145 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 58 LEU Chi-restraints excluded: chain O residue 131 ASP Chi-restraints excluded: chain O residue 136 HIS Chi-restraints excluded: chain O residue 139 ASP Chi-restraints excluded: chain O residue 175 LEU Chi-restraints excluded: chain P residue 6 SER Chi-restraints excluded: chain P residue 16 VAL Chi-restraints excluded: chain P residue 52 SER Chi-restraints excluded: chain P residue 58 LEU Chi-restraints excluded: chain P residue 84 ASP Chi-restraints excluded: chain P residue 136 HIS Chi-restraints excluded: chain P residue 144 LEU Chi-restraints excluded: chain P residue 145 ILE Chi-restraints excluded: chain P residue 176 LYS Chi-restraints excluded: chain Q residue 16 VAL Chi-restraints excluded: chain Q residue 31 SER Chi-restraints excluded: chain Q residue 46 VAL Chi-restraints excluded: chain Q residue 72 MET Chi-restraints excluded: chain Q residue 84 ASP Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain R residue 23 LEU Chi-restraints excluded: chain R residue 31 SER Chi-restraints excluded: chain R residue 53 HIS Chi-restraints excluded: chain R residue 58 LEU Chi-restraints excluded: chain R residue 87 LYS Chi-restraints excluded: chain R residue 124 ARG Chi-restraints excluded: chain S residue 6 SER Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 116 ASP Chi-restraints excluded: chain S residue 145 ILE Chi-restraints excluded: chain T residue 29 GLN Chi-restraints excluded: chain T residue 61 GLU Chi-restraints excluded: chain T residue 84 ASP Chi-restraints excluded: chain T residue 86 LYS Chi-restraints excluded: chain T residue 98 ASP Chi-restraints excluded: chain U residue 14 THR Chi-restraints excluded: chain U residue 23 LEU Chi-restraints excluded: chain U residue 24 VAL Chi-restraints excluded: chain U residue 31 SER Chi-restraints excluded: chain U residue 48 LEU Chi-restraints excluded: chain U residue 136 HIS Chi-restraints excluded: chain U residue 145 ILE Chi-restraints excluded: chain V residue 20 VAL Chi-restraints excluded: chain V residue 22 SER Chi-restraints excluded: chain V residue 46 VAL Chi-restraints excluded: chain V residue 58 LEU Chi-restraints excluded: chain V residue 131 ASP Chi-restraints excluded: chain V residue 136 HIS Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain W residue 58 LEU Chi-restraints excluded: chain W residue 136 HIS Chi-restraints excluded: chain W residue 144 LEU Chi-restraints excluded: chain W residue 171 GLU Chi-restraints excluded: chain X residue 8 ILE Chi-restraints excluded: chain X residue 11 ASN Chi-restraints excluded: chain X residue 16 VAL Chi-restraints excluded: chain X residue 26 LEU Chi-restraints excluded: chain X residue 87 LYS Chi-restraints excluded: chain X residue 131 ASP Chi-restraints excluded: chain X residue 152 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 275 optimal weight: 0.9990 chunk 319 optimal weight: 1.9990 chunk 131 optimal weight: 9.9990 chunk 166 optimal weight: 7.9990 chunk 158 optimal weight: 6.9990 chunk 138 optimal weight: 6.9990 chunk 209 optimal weight: 2.9990 chunk 329 optimal weight: 5.9990 chunk 241 optimal weight: 0.9990 chunk 364 optimal weight: 10.0000 chunk 97 optimal weight: 3.9990 overall best weight: 2.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 75 GLN ** D 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 11 ASN ** H 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 136 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 29 GLN ** N 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 7 GLN ** O 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 75 GLN O 111 ASN Q 21 ASN Q 25 ASN Q 73 GLN ** Q 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 74 ASN ** T 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 29 GLN V 53 HIS V 83 GLN V 136 HIS W 75 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3220 r_free = 0.3220 target = 0.062628 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 26)----------------| | r_work = 0.3045 r_free = 0.3045 target = 0.055049 restraints weight = 118501.597| |-----------------------------------------------------------------------------| r_work (start): 0.3041 rms_B_bonded: 4.22 r_work: 0.2872 rms_B_bonded: 4.76 restraints_weight: 0.5000 r_work (final): 0.2872 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8684 moved from start: 0.5553 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 33816 Z= 0.164 Angle : 0.702 12.024 45480 Z= 0.362 Chirality : 0.042 0.253 4872 Planarity : 0.004 0.052 5952 Dihedral : 5.644 59.871 4579 Min Nonbonded Distance : 2.422 Molprobity Statistics. All-atom Clashscore : 14.79 Ramachandran Plot: Outliers : 0.17 % Allowed : 3.19 % Favored : 96.64 % Rotamer: Outliers : 4.74 % Allowed : 25.32 % Favored : 69.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.56 (0.13), residues: 4080 helix: 1.86 (0.09), residues: 3264 sheet: None (None), residues: 0 loop : -2.49 (0.19), residues: 816 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG N 63 TYR 0.041 0.003 TYR G 66 PHE 0.033 0.002 PHE O 170 TRP 0.006 0.001 TRP P 93 HIS 0.007 0.001 HIS X 136 Details of bonding type rmsd covalent geometry : bond 0.00368 (33816) covalent geometry : angle 0.70245 (45480) hydrogen bonds : bond 0.03973 ( 2679) hydrogen bonds : angle 4.27333 ( 8037) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8160 Ramachandran restraints generated. 4080 Oldfield, 0 Emsley, 4080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8160 Ramachandran restraints generated. 4080 Oldfield, 0 Emsley, 4080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1311 residues out of total 3480 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 165 poor density : 1146 time to evaluate : 1.357 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: 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 11 ASN cc_start: 0.9356 (OUTLIER) cc_final: 0.9076 (p0) REVERT: A 42 ASP cc_start: 0.9230 (t0) cc_final: 0.8791 (t0) REVERT: A 52 SER cc_start: 0.9396 (t) cc_final: 0.9170 (m) REVERT: A 74 ASN cc_start: 0.9248 (m-40) cc_final: 0.8713 (m-40) REVERT: A 107 GLU cc_start: 0.8734 (mm-30) cc_final: 0.8448 (mm-30) REVERT: A 112 GLN cc_start: 0.9279 (tp40) cc_final: 0.8972 (tp40) REVERT: A 124 ARG cc_start: 0.9314 (mmt-90) cc_final: 0.9105 (mmt-90) REVERT: A 141 GLU cc_start: 0.8882 (tp30) cc_final: 0.8548 (tp30) REVERT: A 167 GLU cc_start: 0.9018 (tt0) cc_final: 0.8653 (tt0) REVERT: B 12 TYR cc_start: 0.8817 (t80) cc_final: 0.8498 (t80) REVERT: B 22 SER cc_start: 0.9660 (m) cc_final: 0.9427 (p) REVERT: B 56 ARG cc_start: 0.9055 (tpp80) cc_final: 0.8647 (tpp80) REVERT: B 63 ARG cc_start: 0.9330 (ttp80) cc_final: 0.9071 (ttp80) REVERT: B 66 TYR cc_start: 0.9227 (p90) cc_final: 0.8822 (p90) REVERT: B 67 GLU cc_start: 0.9033 (pp20) cc_final: 0.8652 (pp20) REVERT: B 72 MET cc_start: 0.9650 (tmm) cc_final: 0.9105 (tmm) REVERT: B 98 ASP cc_start: 0.9525 (t0) cc_final: 0.9198 (m-30) REVERT: B 126 ASP cc_start: 0.8768 (t0) cc_final: 0.8535 (t0) REVERT: B 148 MET cc_start: 0.9328 (mtp) cc_final: 0.9062 (mtp) REVERT: B 168 TYR cc_start: 0.9479 (t80) cc_final: 0.9189 (t80) REVERT: C 42 ASP cc_start: 0.9337 (t70) cc_final: 0.9016 (t70) REVERT: C 74 ASN cc_start: 0.9301 (m-40) cc_final: 0.8972 (t0) REVERT: C 84 ASP cc_start: 0.8727 (OUTLIER) cc_final: 0.8356 (t0) REVERT: C 126 ASP cc_start: 0.9146 (t0) cc_final: 0.8479 (t0) REVERT: C 129 LEU cc_start: 0.9787 (tp) cc_final: 0.9569 (tp) REVERT: C 131 ASP cc_start: 0.9382 (t0) cc_final: 0.8805 (t0) REVERT: C 147 LYS cc_start: 0.9143 (ttmm) cc_final: 0.8919 (ptmm) REVERT: C 176 LYS cc_start: 0.8125 (OUTLIER) cc_final: 0.7774 (ttmm) REVERT: D 61 GLU cc_start: 0.9361 (mt-10) cc_final: 0.9149 (tm-30) REVERT: D 63 ARG cc_start: 0.9019 (tpp80) cc_final: 0.7358 (ttm-80) REVERT: D 74 ASN cc_start: 0.9106 (m110) cc_final: 0.8625 (m-40) REVERT: D 112 GLN cc_start: 0.9308 (tp40) cc_final: 0.8510 (tp-100) REVERT: D 116 ASP cc_start: 0.9289 (m-30) cc_final: 0.8606 (m-30) REVERT: D 126 ASP cc_start: 0.9108 (t0) cc_final: 0.8613 (t70) REVERT: D 139 ASP cc_start: 0.8880 (p0) cc_final: 0.8634 (p0) REVERT: D 143 LYS cc_start: 0.9491 (mtmm) cc_final: 0.9124 (mtmm) REVERT: D 171 GLU cc_start: 0.9226 (tm-30) cc_final: 0.8962 (tm-30) REVERT: E 11 ASN cc_start: 0.8894 (t0) cc_final: 0.8580 (t0) REVERT: E 12 TYR cc_start: 0.9240 (t80) cc_final: 0.8955 (t80) REVERT: E 17 GLU cc_start: 0.9121 (OUTLIER) cc_final: 0.8755 (mt-10) REVERT: E 40 TYR cc_start: 0.9134 (t80) cc_final: 0.8764 (t80) REVERT: E 44 ASP cc_start: 0.9163 (p0) cc_final: 0.8884 (p0) REVERT: E 48 LEU cc_start: 0.9411 (mt) cc_final: 0.8958 (mt) REVERT: E 52 SER cc_start: 0.9406 (t) cc_final: 0.9021 (m) REVERT: E 57 GLU cc_start: 0.9102 (tp30) cc_final: 0.8774 (tp30) REVERT: E 64 GLU cc_start: 0.9195 (mt-10) cc_final: 0.8941 (mt-10) REVERT: E 74 ASN cc_start: 0.9352 (m-40) cc_final: 0.9132 (m110) REVERT: E 112 GLN cc_start: 0.9179 (tp40) cc_final: 0.8578 (tp40) REVERT: E 116 ASP cc_start: 0.8914 (m-30) cc_final: 0.8502 (m-30) REVERT: E 125 THR cc_start: 0.9402 (m) cc_final: 0.8778 (p) REVERT: E 131 ASP cc_start: 0.9268 (OUTLIER) cc_final: 0.9041 (t0) REVERT: E 140 GLU cc_start: 0.8426 (mp0) cc_final: 0.8023 (pm20) REVERT: E 171 GLU cc_start: 0.8739 (OUTLIER) cc_final: 0.8351 (tm-30) REVERT: F 12 TYR cc_start: 0.8038 (t80) cc_final: 0.7686 (t80) REVERT: F 42 ASP cc_start: 0.9183 (t70) cc_final: 0.8978 (t70) REVERT: F 44 ASP cc_start: 0.8257 (p0) cc_final: 0.7401 (p0) REVERT: F 52 SER cc_start: 0.9341 (t) cc_final: 0.9095 (m) REVERT: F 67 GLU cc_start: 0.8925 (mt-10) cc_final: 0.8434 (mt-10) REVERT: F 79 ARG cc_start: 0.8893 (mmp80) cc_final: 0.8468 (mmp80) REVERT: F 112 GLN cc_start: 0.9256 (tp40) cc_final: 0.8448 (tp-100) REVERT: F 153 THR cc_start: 0.8949 (m) cc_final: 0.8646 (p) REVERT: F 170 PHE cc_start: 0.9237 (t80) cc_final: 0.8884 (t80) REVERT: G 53 HIS cc_start: 0.8828 (t-90) cc_final: 0.8329 (t-90) REVERT: G 60 GLU cc_start: 0.8864 (tm-30) cc_final: 0.8650 (tm-30) REVERT: G 63 ARG cc_start: 0.9309 (ttm110) cc_final: 0.9104 (ttm110) REVERT: G 64 GLU cc_start: 0.8824 (mt-10) cc_final: 0.8167 (mt-10) REVERT: G 73 GLN cc_start: 0.9031 (tp40) cc_final: 0.8769 (tm-30) REVERT: G 75 GLN cc_start: 0.9355 (mp-120) cc_final: 0.9064 (mp10) REVERT: G 104 MET cc_start: 0.9003 (OUTLIER) cc_final: 0.8656 (ttm) REVERT: G 107 GLU cc_start: 0.8923 (mm-30) cc_final: 0.8366 (mm-30) REVERT: G 124 ARG cc_start: 0.9206 (mmp80) cc_final: 0.8891 (mmp80) REVERT: G 140 GLU cc_start: 0.9194 (mm-30) cc_final: 0.8954 (mt-10) REVERT: G 171 GLU cc_start: 0.8981 (tm-30) cc_final: 0.8667 (tm-30) REVERT: G 172 ARG cc_start: 0.9001 (mmp80) cc_final: 0.8590 (mmp80) REVERT: H 29 GLN cc_start: 0.8901 (tt0) cc_final: 0.8693 (tp40) REVERT: H 35 LEU cc_start: 0.9642 (tp) cc_final: 0.9370 (tp) REVERT: H 49 GLU cc_start: 0.8892 (tm-30) cc_final: 0.8653 (tm-30) REVERT: H 72 MET cc_start: 0.9671 (tmm) cc_final: 0.9311 (tmm) REVERT: H 74 ASN cc_start: 0.9093 (m-40) cc_final: 0.8765 (m-40) REVERT: H 112 GLN cc_start: 0.9212 (tp40) cc_final: 0.8791 (tp-100) REVERT: H 171 GLU cc_start: 0.9185 (tm-30) cc_final: 0.8903 (tm-30) REVERT: I 42 ASP cc_start: 0.9365 (t70) cc_final: 0.9029 (t0) REVERT: I 60 GLU cc_start: 0.9183 (mm-30) cc_final: 0.8903 (mm-30) REVERT: I 61 GLU cc_start: 0.9225 (mt-10) cc_final: 0.8953 (mm-30) REVERT: I 64 GLU cc_start: 0.9397 (mm-30) cc_final: 0.8926 (mp0) REVERT: I 98 ASP cc_start: 0.9300 (OUTLIER) cc_final: 0.8992 (t0) REVERT: I 104 MET cc_start: 0.9124 (ttm) cc_final: 0.8675 (ttm) REVERT: I 112 GLN cc_start: 0.9376 (tp40) cc_final: 0.8971 (tp-100) REVERT: J 7 GLN cc_start: 0.9224 (OUTLIER) cc_final: 0.8807 (pm20) REVERT: J 68 ARG cc_start: 0.9492 (ttm170) cc_final: 0.9194 (ttm170) REVERT: J 73 GLN cc_start: 0.9042 (OUTLIER) cc_final: 0.8538 (tm-30) REVERT: J 124 ARG cc_start: 0.9227 (mmt-90) cc_final: 0.9014 (mmt-90) REVERT: J 136 HIS cc_start: 0.8853 (OUTLIER) cc_final: 0.8372 (p-80) REVERT: J 139 ASP cc_start: 0.8970 (t0) cc_final: 0.8710 (t0) REVERT: J 140 GLU cc_start: 0.8473 (mt-10) cc_final: 0.8179 (pt0) REVERT: K 7 GLN cc_start: 0.8503 (OUTLIER) cc_final: 0.8036 (pm20) REVERT: K 42 ASP cc_start: 0.9423 (t70) cc_final: 0.8723 (t70) REVERT: K 45 ASP cc_start: 0.8681 (m-30) cc_final: 0.7941 (m-30) REVERT: K 56 ARG cc_start: 0.9049 (ttm-80) cc_final: 0.8461 (ttm-80) REVERT: K 63 ARG cc_start: 0.9004 (ttp80) cc_final: 0.8689 (ttp80) REVERT: K 66 TYR cc_start: 0.9276 (p90) cc_final: 0.9064 (p90) REVERT: K 72 MET cc_start: 0.9668 (tmm) cc_final: 0.9463 (ppp) REVERT: K 74 ASN cc_start: 0.9237 (m-40) cc_final: 0.8896 (m-40) REVERT: K 83 GLN cc_start: 0.8923 (mm110) cc_final: 0.8642 (mm110) REVERT: K 87 LYS cc_start: 0.9029 (OUTLIER) cc_final: 0.8803 (ptpp) REVERT: K 104 MET cc_start: 0.9093 (mmm) cc_final: 0.8646 (tpp) REVERT: K 143 LYS cc_start: 0.9376 (mtmm) cc_final: 0.9145 (mtmm) REVERT: L 12 TYR cc_start: 0.8716 (t80) cc_final: 0.7978 (t80) REVERT: L 22 SER cc_start: 0.9627 (t) cc_final: 0.9322 (p) REVERT: L 29 GLN cc_start: 0.9446 (tt0) cc_final: 0.8969 (tm-30) REVERT: L 46 VAL cc_start: 0.8879 (OUTLIER) cc_final: 0.8638 (m) REVERT: L 48 LEU cc_start: 0.9428 (mt) cc_final: 0.9207 (mp) REVERT: L 52 SER cc_start: 0.9542 (t) cc_final: 0.9152 (m) REVERT: L 53 HIS cc_start: 0.9089 (t-90) cc_final: 0.8561 (t-90) REVERT: L 64 GLU cc_start: 0.9273 (mt-10) cc_final: 0.8767 (tm-30) REVERT: L 67 GLU cc_start: 0.9222 (tm-30) cc_final: 0.8742 (tm-30) REVERT: L 68 ARG cc_start: 0.9009 (ttp-170) cc_final: 0.7905 (ttp-170) REVERT: L 74 ASN cc_start: 0.9314 (m-40) cc_final: 0.8931 (m-40) REVERT: L 112 GLN cc_start: 0.9198 (tp40) cc_final: 0.8455 (tp40) REVERT: L 116 ASP cc_start: 0.8873 (m-30) cc_final: 0.8264 (m-30) REVERT: L 126 ASP cc_start: 0.9021 (t0) cc_final: 0.8730 (t0) REVERT: L 143 LYS cc_start: 0.9571 (mtpt) cc_final: 0.9212 (mtmm) REVERT: L 170 PHE cc_start: 0.9494 (t80) cc_final: 0.9249 (t80) REVERT: M 11 ASN cc_start: 0.8885 (t0) cc_final: 0.8650 (t0) REVERT: M 46 VAL cc_start: 0.9322 (t) cc_final: 0.9092 (m) REVERT: M 52 SER cc_start: 0.9347 (t) cc_final: 0.9079 (m) REVERT: M 56 ARG cc_start: 0.9273 (tpp80) cc_final: 0.8848 (ttm-80) REVERT: M 75 GLN cc_start: 0.9398 (OUTLIER) cc_final: 0.8761 (mp10) REVERT: M 176 LYS cc_start: 0.8633 (OUTLIER) cc_final: 0.8242 (pttm) REVERT: N 12 TYR cc_start: 0.8400 (t80) cc_final: 0.8177 (t80) REVERT: N 42 ASP cc_start: 0.9076 (t70) cc_final: 0.8286 (t70) REVERT: N 53 HIS cc_start: 0.9145 (t-170) cc_final: 0.8333 (t70) REVERT: N 57 GLU cc_start: 0.9219 (mm-30) cc_final: 0.8547 (mm-30) REVERT: N 63 ARG cc_start: 0.9342 (mtp-110) cc_final: 0.8998 (mtp85) REVERT: N 64 GLU cc_start: 0.9207 (OUTLIER) cc_final: 0.8690 (mp0) REVERT: N 68 ARG cc_start: 0.9170 (mtm-85) cc_final: 0.8743 (mtm-85) REVERT: N 74 ASN cc_start: 0.8889 (m-40) cc_final: 0.8052 (m110) REVERT: N 112 GLN cc_start: 0.9034 (tp40) cc_final: 0.8509 (tp40) REVERT: N 116 ASP cc_start: 0.9177 (m-30) cc_final: 0.8667 (m-30) REVERT: N 140 GLU cc_start: 0.8874 (mp0) cc_final: 0.8492 (mp0) REVERT: N 142 VAL cc_start: 0.9549 (t) cc_final: 0.9165 (p) REVERT: N 148 MET cc_start: 0.9337 (ttp) cc_final: 0.9013 (ttp) REVERT: O 7 GLN cc_start: 0.9020 (OUTLIER) cc_final: 0.8759 (pm20) REVERT: O 15 ASP cc_start: 0.9305 (p0) cc_final: 0.8883 (p0) REVERT: O 39 PHE cc_start: 0.9090 (m-10) cc_final: 0.8732 (m-10) REVERT: O 41 PHE cc_start: 0.9476 (m-80) cc_final: 0.9266 (m-80) REVERT: O 42 ASP cc_start: 0.9419 (t0) cc_final: 0.8793 (t70) REVERT: O 44 ASP cc_start: 0.8523 (p0) cc_final: 0.7627 (p0) REVERT: O 53 HIS cc_start: 0.8753 (t70) cc_final: 0.7603 (t-90) REVERT: O 57 GLU cc_start: 0.9159 (mm-30) cc_final: 0.8525 (mm-30) REVERT: O 63 ARG cc_start: 0.8858 (ttp80) cc_final: 0.8472 (ttm110) REVERT: O 64 GLU cc_start: 0.9301 (mt-10) cc_final: 0.8969 (mm-30) REVERT: O 68 ARG cc_start: 0.9268 (ttm-80) cc_final: 0.8790 (ttm110) REVERT: O 126 ASP cc_start: 0.9016 (t0) cc_final: 0.8668 (t0) REVERT: O 172 ARG cc_start: 0.9322 (mmp80) cc_final: 0.8976 (mmp80) REVERT: P 42 ASP cc_start: 0.9035 (t70) cc_final: 0.8661 (t70) REVERT: P 53 HIS cc_start: 0.9108 (t-170) cc_final: 0.8305 (t-90) REVERT: P 57 GLU cc_start: 0.9116 (mm-30) cc_final: 0.8700 (mp0) REVERT: P 64 GLU cc_start: 0.9495 (tp30) cc_final: 0.8883 (tm-30) REVERT: P 135 THR cc_start: 0.8854 (t) cc_final: 0.8422 (p) REVERT: P 139 ASP cc_start: 0.8862 (t70) cc_final: 0.8532 (p0) REVERT: P 148 MET cc_start: 0.9218 (mtp) cc_final: 0.8968 (ttm) REVERT: Q 29 GLN cc_start: 0.8914 (tp40) cc_final: 0.8691 (tp40) REVERT: Q 53 HIS cc_start: 0.9073 (t-170) cc_final: 0.8249 (t-90) REVERT: Q 57 GLU cc_start: 0.9291 (mm-30) cc_final: 0.8994 (mm-30) REVERT: Q 64 GLU cc_start: 0.9275 (mm-30) cc_final: 0.9021 (mm-30) REVERT: Q 67 GLU cc_start: 0.9146 (mt-10) cc_final: 0.8532 (mp0) REVERT: Q 68 ARG cc_start: 0.8949 (ttm170) cc_final: 0.8454 (ttm110) REVERT: Q 72 MET cc_start: 0.9320 (OUTLIER) cc_final: 0.9049 (ppp) REVERT: Q 73 GLN cc_start: 0.8641 (OUTLIER) cc_final: 0.8344 (tp40) REVERT: Q 112 GLN cc_start: 0.9091 (tp40) cc_final: 0.8869 (tp40) REVERT: Q 126 ASP cc_start: 0.9095 (t0) cc_final: 0.8726 (t0) REVERT: Q 171 GLU cc_start: 0.8961 (tm-30) cc_final: 0.8688 (tm-30) REVERT: Q 172 ARG cc_start: 0.9278 (mmp80) cc_final: 0.8925 (mmp80) REVERT: R 42 ASP cc_start: 0.9452 (t0) cc_final: 0.8924 (t0) REVERT: R 46 VAL cc_start: 0.9317 (t) cc_final: 0.9105 (p) REVERT: R 49 GLU cc_start: 0.9039 (tm-30) cc_final: 0.8459 (tm-30) REVERT: R 53 HIS cc_start: 0.9037 (OUTLIER) cc_final: 0.8459 (m90) REVERT: R 67 GLU cc_start: 0.9042 (tm-30) cc_final: 0.8725 (pp20) REVERT: R 68 ARG cc_start: 0.9205 (mtm-85) cc_final: 0.8728 (mtt-85) REVERT: R 73 GLN cc_start: 0.9156 (tp40) cc_final: 0.8844 (tp40) REVERT: R 126 ASP cc_start: 0.9130 (t0) cc_final: 0.8515 (t0) REVERT: S 42 ASP cc_start: 0.9425 (t0) cc_final: 0.8452 (t0) REVERT: S 49 GLU cc_start: 0.9053 (tp30) cc_final: 0.8686 (tm-30) REVERT: S 52 SER cc_start: 0.9602 (t) cc_final: 0.9341 (t) REVERT: S 68 ARG cc_start: 0.9198 (ptp-110) cc_final: 0.8721 (ptp-170) REVERT: S 74 ASN cc_start: 0.9287 (m-40) cc_final: 0.8924 (m110) REVERT: S 104 MET cc_start: 0.8892 (ttp) cc_final: 0.8531 (ttm) REVERT: S 126 ASP cc_start: 0.8870 (t0) cc_final: 0.8268 (t0) REVERT: S 136 HIS cc_start: 0.8938 (OUTLIER) cc_final: 0.8598 (p-80) REVERT: S 142 VAL cc_start: 0.9249 (t) cc_final: 0.8980 (p) REVERT: S 143 LYS cc_start: 0.9257 (mtmm) cc_final: 0.8804 (mtmm) REVERT: T 7 GLN cc_start: 0.7556 (pm20) cc_final: 0.6949 (pm20) REVERT: T 29 GLN cc_start: 0.9270 (tt0) cc_final: 0.9007 (mm110) REVERT: T 53 HIS cc_start: 0.9050 (t70) cc_final: 0.8769 (t-90) REVERT: T 68 ARG cc_start: 0.9253 (ttp-170) cc_final: 0.8827 (ttp-170) REVERT: T 104 MET cc_start: 0.9065 (tpp) cc_final: 0.8745 (tpp) REVERT: T 135 THR cc_start: 0.9148 (t) cc_final: 0.8863 (p) REVERT: T 148 MET cc_start: 0.9167 (mtt) cc_final: 0.8233 (mtt) REVERT: U 29 GLN cc_start: 0.9141 (tp40) cc_final: 0.8856 (tp40) REVERT: U 42 ASP cc_start: 0.9124 (t0) cc_final: 0.8561 (t0) REVERT: U 53 HIS cc_start: 0.9038 (t70) cc_final: 0.8827 (t70) REVERT: U 68 ARG cc_start: 0.8262 (ptm160) cc_final: 0.7740 (ptm160) REVERT: U 112 GLN cc_start: 0.9455 (tp40) cc_final: 0.9067 (tp40) REVERT: U 136 HIS cc_start: 0.8679 (OUTLIER) cc_final: 0.7553 (p-80) REVERT: U 148 MET cc_start: 0.9452 (ttp) cc_final: 0.9206 (ttm) REVERT: U 171 GLU cc_start: 0.9391 (tm-30) cc_final: 0.9030 (tm-30) REVERT: V 42 ASP cc_start: 0.9248 (t70) cc_final: 0.8796 (t0) REVERT: V 49 GLU cc_start: 0.9149 (tm-30) cc_final: 0.8927 (tm-30) REVERT: V 53 HIS cc_start: 0.8756 (t70) cc_final: 0.8136 (t-90) REVERT: V 57 GLU cc_start: 0.8742 (mm-30) cc_final: 0.8259 (mm-30) REVERT: V 61 GLU cc_start: 0.9160 (mm-30) cc_final: 0.8885 (tp30) REVERT: V 64 GLU cc_start: 0.9242 (pt0) cc_final: 0.8927 (pt0) REVERT: V 74 ASN cc_start: 0.9203 (m-40) cc_final: 0.8615 (t0) REVERT: V 111 ASN cc_start: 0.9192 (t0) cc_final: 0.8938 (t0) REVERT: V 124 ARG cc_start: 0.9463 (mmp80) cc_final: 0.9252 (mmp80) REVERT: V 125 THR cc_start: 0.9492 (m) cc_final: 0.9196 (p) REVERT: V 126 ASP cc_start: 0.9082 (t0) cc_final: 0.8687 (t0) REVERT: V 137 PHE cc_start: 0.9125 (m-10) cc_final: 0.8883 (m-10) REVERT: V 172 ARG cc_start: 0.9184 (mmm160) cc_final: 0.8941 (mmm160) REVERT: W 15 ASP cc_start: 0.9076 (t0) cc_final: 0.8870 (t0) REVERT: W 41 PHE cc_start: 0.9301 (m-80) cc_final: 0.9035 (m-10) REVERT: W 44 ASP cc_start: 0.9148 (p0) cc_final: 0.8676 (p0) REVERT: W 54 PHE cc_start: 0.9277 (t80) cc_final: 0.8949 (t80) REVERT: W 61 GLU cc_start: 0.9137 (mm-30) cc_final: 0.8664 (tm-30) REVERT: W 112 GLN cc_start: 0.9282 (tp40) cc_final: 0.8769 (tp40) REVERT: W 116 ASP cc_start: 0.9099 (p0) cc_final: 0.8840 (p0) REVERT: W 136 HIS cc_start: 0.8713 (OUTLIER) cc_final: 0.7993 (p-80) REVERT: X 12 TYR cc_start: 0.9229 (t80) cc_final: 0.8457 (t80) REVERT: X 17 GLU cc_start: 0.9274 (tt0) cc_final: 0.8943 (tt0) REVERT: X 34 TYR cc_start: 0.9101 (m-80) cc_final: 0.8806 (m-80) REVERT: X 41 PHE cc_start: 0.9434 (m-10) cc_final: 0.9218 (m-10) REVERT: X 53 HIS cc_start: 0.9090 (t-90) cc_final: 0.8682 (t70) REVERT: X 57 GLU cc_start: 0.8994 (mm-30) cc_final: 0.8714 (mm-30) REVERT: X 68 ARG cc_start: 0.9460 (ttm170) cc_final: 0.9252 (ttp-170) REVERT: X 74 ASN cc_start: 0.9232 (m-40) cc_final: 0.8778 (m-40) REVERT: X 124 ARG cc_start: 0.9392 (mmt-90) cc_final: 0.9062 (mmt-90) REVERT: X 126 ASP cc_start: 0.8830 (t0) cc_final: 0.8510 (t0) REVERT: X 162 GLU cc_start: 0.7708 (pm20) cc_final: 0.7364 (pm20) REVERT: X 171 GLU cc_start: 0.9170 (pp20) cc_final: 0.8669 (pp20) REVERT: X 172 ARG cc_start: 0.9254 (tpp-160) cc_final: 0.8758 (tpp80) outliers start: 165 outliers final: 100 residues processed: 1239 average time/residue: 0.2363 time to fit residues: 451.3600 Evaluate side-chains 1170 residues out of total 3480 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 124 poor density : 1046 time to evaluate : 1.324 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 11 ASN Chi-restraints excluded: chain A residue 27 TYR Chi-restraints excluded: chain A residue 84 ASP Chi-restraints excluded: chain A residue 138 LEU Chi-restraints excluded: chain B residue 16 VAL Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain B residue 31 SER Chi-restraints excluded: chain B residue 37 LEU Chi-restraints excluded: chain B residue 58 LEU Chi-restraints excluded: chain B residue 87 LYS Chi-restraints excluded: chain B residue 176 LYS Chi-restraints excluded: chain C residue 31 SER Chi-restraints excluded: chain C residue 52 SER Chi-restraints excluded: chain C residue 70 LEU Chi-restraints excluded: chain C residue 75 GLN Chi-restraints excluded: chain C residue 84 ASP Chi-restraints excluded: chain C residue 176 LYS Chi-restraints excluded: chain D residue 58 LEU Chi-restraints excluded: chain D residue 136 HIS Chi-restraints excluded: chain E residue 17 GLU Chi-restraints excluded: chain E residue 31 SER Chi-restraints excluded: chain E residue 58 LEU Chi-restraints excluded: chain E residue 131 ASP Chi-restraints excluded: chain E residue 171 GLU Chi-restraints excluded: chain E residue 174 THR Chi-restraints excluded: chain F residue 31 SER Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 92 GLU Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain F residue 131 ASP Chi-restraints excluded: chain F residue 136 HIS Chi-restraints excluded: chain G residue 22 SER Chi-restraints excluded: chain G residue 104 MET Chi-restraints excluded: chain H residue 26 LEU Chi-restraints excluded: chain H residue 31 SER Chi-restraints excluded: chain H residue 136 HIS Chi-restraints excluded: chain H residue 176 LYS Chi-restraints excluded: chain I residue 23 LEU Chi-restraints excluded: chain I residue 45 ASP Chi-restraints excluded: chain I residue 52 SER Chi-restraints excluded: chain I residue 58 LEU Chi-restraints excluded: chain I residue 81 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 131 ASP Chi-restraints excluded: chain J residue 7 GLN Chi-restraints excluded: chain J residue 58 LEU Chi-restraints excluded: chain J residue 63 ARG Chi-restraints excluded: chain J residue 73 GLN Chi-restraints excluded: chain J residue 81 LEU Chi-restraints excluded: chain J residue 131 ASP Chi-restraints excluded: chain J residue 136 HIS Chi-restraints excluded: chain K residue 7 GLN Chi-restraints excluded: chain K residue 27 TYR Chi-restraints excluded: chain K residue 31 SER Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain K residue 87 LYS Chi-restraints excluded: chain K residue 131 ASP Chi-restraints excluded: chain L residue 14 THR Chi-restraints excluded: chain L residue 26 LEU Chi-restraints excluded: chain L residue 46 VAL Chi-restraints excluded: chain L residue 91 ASP Chi-restraints excluded: chain L residue 136 HIS Chi-restraints excluded: chain L residue 176 LYS Chi-restraints excluded: chain M residue 14 THR Chi-restraints excluded: chain M residue 26 LEU Chi-restraints excluded: chain M residue 31 SER Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 75 GLN Chi-restraints excluded: chain M residue 81 LEU Chi-restraints excluded: chain M residue 136 HIS Chi-restraints excluded: chain M residue 176 LYS Chi-restraints excluded: chain N residue 31 SER Chi-restraints excluded: chain N residue 64 GLU Chi-restraints excluded: chain N residue 136 HIS Chi-restraints excluded: chain N residue 144 LEU Chi-restraints excluded: chain O residue 7 GLN Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 58 LEU Chi-restraints excluded: chain O residue 131 ASP Chi-restraints excluded: chain O residue 150 ASP Chi-restraints excluded: chain O residue 175 LEU Chi-restraints excluded: chain P residue 6 SER Chi-restraints excluded: chain P residue 16 VAL Chi-restraints excluded: chain P residue 58 LEU Chi-restraints excluded: chain P residue 136 HIS Chi-restraints excluded: chain P residue 144 LEU Chi-restraints excluded: chain P residue 145 ILE Chi-restraints excluded: chain P residue 176 LYS Chi-restraints excluded: chain Q residue 16 VAL Chi-restraints excluded: chain Q residue 31 SER Chi-restraints excluded: chain Q residue 72 MET Chi-restraints excluded: chain Q residue 73 GLN Chi-restraints excluded: chain Q residue 84 ASP Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain R residue 23 LEU Chi-restraints excluded: chain R residue 31 SER Chi-restraints excluded: chain R residue 53 HIS Chi-restraints excluded: chain R residue 58 LEU Chi-restraints excluded: chain R residue 87 LYS Chi-restraints excluded: chain S residue 6 SER Chi-restraints excluded: chain S residue 20 VAL Chi-restraints excluded: chain S residue 136 HIS Chi-restraints excluded: chain S residue 145 ILE Chi-restraints excluded: chain T residue 61 GLU Chi-restraints excluded: chain T residue 74 ASN Chi-restraints excluded: chain T residue 84 ASP Chi-restraints excluded: chain U residue 23 LEU Chi-restraints excluded: chain U residue 31 SER Chi-restraints excluded: chain U residue 136 HIS Chi-restraints excluded: chain U residue 145 ILE Chi-restraints excluded: chain V residue 58 LEU Chi-restraints excluded: chain V residue 98 ASP Chi-restraints excluded: chain V residue 131 ASP Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain W residue 58 LEU Chi-restraints excluded: chain W residue 136 HIS Chi-restraints excluded: chain W residue 144 LEU Chi-restraints excluded: chain W residue 171 GLU Chi-restraints excluded: chain X residue 8 ILE Chi-restraints excluded: chain X residue 16 VAL Chi-restraints excluded: chain X residue 26 LEU Chi-restraints excluded: chain X residue 87 LYS Chi-restraints excluded: chain X residue 131 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 8 optimal weight: 10.0000 chunk 66 optimal weight: 20.0000 chunk 373 optimal weight: 0.9980 chunk 357 optimal weight: 5.9990 chunk 291 optimal weight: 1.9990 chunk 235 optimal weight: 6.9990 chunk 188 optimal weight: 0.9980 chunk 18 optimal weight: 4.9990 chunk 276 optimal weight: 4.9990 chunk 268 optimal weight: 3.9990 chunk 43 optimal weight: 5.9990 overall best weight: 2.5986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 154 ASN ** F 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 74 ASN ** H 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 75 GLN O 111 ASN ** P 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 29 GLN ** T 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 53 HIS V 83 GLN ** V 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 136 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3230 r_free = 0.3230 target = 0.063063 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 27)----------------| | r_work = 0.3057 r_free = 0.3057 target = 0.055495 restraints weight = 117450.606| |-----------------------------------------------------------------------------| r_work (start): 0.3056 rms_B_bonded: 4.20 r_work: 0.2886 rms_B_bonded: 4.76 restraints_weight: 0.5000 r_work (final): 0.2886 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8687 moved from start: 0.5760 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 33816 Z= 0.175 Angle : 0.725 11.772 45480 Z= 0.374 Chirality : 0.043 0.260 4872 Planarity : 0.004 0.052 5952 Dihedral : 5.528 59.852 4571 Min Nonbonded Distance : 2.374 Molprobity Statistics. All-atom Clashscore : 16.11 Ramachandran Plot: Outliers : 0.15 % Allowed : 2.99 % Favored : 96.86 % Rotamer: Outliers : 4.51 % Allowed : 26.49 % Favored : 68.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.53 (0.13), residues: 4080 helix: 1.87 (0.09), residues: 3240 sheet: None (None), residues: 0 loop : -2.53 (0.19), residues: 840 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG U 63 TYR 0.047 0.003 TYR G 66 PHE 0.035 0.002 PHE W 170 TRP 0.007 0.001 TRP E 93 HIS 0.008 0.001 HIS L 136 Details of bonding type rmsd covalent geometry : bond 0.00393 (33816) covalent geometry : angle 0.72463 (45480) hydrogen bonds : bond 0.03961 ( 2679) hydrogen bonds : angle 4.30450 ( 8037) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8160 Ramachandran restraints generated. 4080 Oldfield, 0 Emsley, 4080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8160 Ramachandran restraints generated. 4080 Oldfield, 0 Emsley, 4080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1272 residues out of total 3480 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 157 poor density : 1115 time to evaluate : 1.104 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: 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 11 ASN cc_start: 0.9317 (OUTLIER) cc_final: 0.9013 (p0) REVERT: A 15 ASP cc_start: 0.9344 (p0) cc_final: 0.9018 (p0) REVERT: A 42 ASP cc_start: 0.9211 (t0) cc_final: 0.8722 (t0) REVERT: A 52 SER cc_start: 0.9382 (t) cc_final: 0.9082 (m) REVERT: A 68 ARG cc_start: 0.8312 (ptp-170) cc_final: 0.7570 (ptm-80) REVERT: A 72 MET cc_start: 0.9400 (tmm) cc_final: 0.9131 (tmm) REVERT: A 74 ASN cc_start: 0.9246 (m-40) cc_final: 0.8672 (m-40) REVERT: A 124 ARG cc_start: 0.9331 (mmt-90) cc_final: 0.9012 (mmp80) REVERT: A 141 GLU cc_start: 0.8939 (tp30) cc_final: 0.8642 (tp30) REVERT: A 167 GLU cc_start: 0.9040 (tt0) cc_final: 0.8652 (tt0) REVERT: B 22 SER cc_start: 0.9643 (m) cc_final: 0.9439 (p) REVERT: B 27 TYR cc_start: 0.9477 (m-80) cc_final: 0.9196 (m-80) REVERT: B 56 ARG cc_start: 0.9035 (tpp80) cc_final: 0.8640 (tpp80) REVERT: B 67 GLU cc_start: 0.9052 (pp20) cc_final: 0.8683 (pp20) REVERT: B 72 MET cc_start: 0.9641 (tmm) cc_final: 0.9103 (tmm) REVERT: B 98 ASP cc_start: 0.9514 (t0) cc_final: 0.9233 (m-30) REVERT: C 42 ASP cc_start: 0.9300 (t70) cc_final: 0.8961 (t70) REVERT: C 126 ASP cc_start: 0.9147 (t0) cc_final: 0.8465 (t0) REVERT: C 176 LYS cc_start: 0.8155 (OUTLIER) cc_final: 0.7797 (ttmm) REVERT: D 64 GLU cc_start: 0.9258 (mt-10) cc_final: 0.8880 (mp0) REVERT: D 66 TYR cc_start: 0.9548 (p90) cc_final: 0.9146 (p90) REVERT: D 74 ASN cc_start: 0.9084 (m110) cc_final: 0.8722 (m-40) REVERT: D 75 GLN cc_start: 0.9517 (mt0) cc_final: 0.9164 (mt0) REVERT: D 112 GLN cc_start: 0.9307 (tp40) cc_final: 0.8568 (tp40) REVERT: D 116 ASP cc_start: 0.9300 (m-30) cc_final: 0.8731 (m-30) REVERT: D 126 ASP cc_start: 0.9117 (t0) cc_final: 0.8611 (t70) REVERT: D 139 ASP cc_start: 0.8705 (p0) cc_final: 0.8303 (p0) REVERT: D 140 GLU cc_start: 0.8928 (mt-10) cc_final: 0.8414 (mp0) REVERT: D 167 GLU cc_start: 0.8869 (mt-10) cc_final: 0.8255 (mp0) REVERT: D 171 GLU cc_start: 0.9244 (tm-30) cc_final: 0.8972 (tm-30) REVERT: E 11 ASN cc_start: 0.8882 (t0) cc_final: 0.8562 (t0) REVERT: E 12 TYR cc_start: 0.9240 (t80) cc_final: 0.8897 (t80) REVERT: E 44 ASP cc_start: 0.9135 (p0) cc_final: 0.8881 (p0) REVERT: E 48 LEU cc_start: 0.9418 (mt) cc_final: 0.9015 (mt) REVERT: E 52 SER cc_start: 0.9414 (t) cc_final: 0.9049 (m) REVERT: E 57 GLU cc_start: 0.9077 (tp30) cc_final: 0.8745 (tp30) REVERT: E 64 GLU cc_start: 0.9187 (mt-10) cc_final: 0.8972 (mt-10) REVERT: E 68 ARG cc_start: 0.8974 (OUTLIER) cc_final: 0.8647 (ptm160) REVERT: E 112 GLN cc_start: 0.9173 (tp40) cc_final: 0.8539 (tp40) REVERT: E 116 ASP cc_start: 0.8918 (m-30) cc_final: 0.8492 (m-30) REVERT: E 125 THR cc_start: 0.9365 (m) cc_final: 0.8792 (p) REVERT: E 168 TYR cc_start: 0.8921 (t80) cc_final: 0.8592 (t80) REVERT: E 171 GLU cc_start: 0.8716 (OUTLIER) cc_final: 0.8382 (tm-30) REVERT: F 12 TYR cc_start: 0.8026 (t80) cc_final: 0.7580 (t80) REVERT: F 17 GLU cc_start: 0.8964 (tt0) cc_final: 0.8683 (tt0) REVERT: F 31 SER cc_start: 0.9536 (OUTLIER) cc_final: 0.9198 (m) REVERT: F 42 ASP cc_start: 0.9179 (t70) cc_final: 0.8883 (t70) REVERT: F 44 ASP cc_start: 0.7851 (p0) cc_final: 0.7132 (p0) REVERT: F 52 SER cc_start: 0.9356 (t) cc_final: 0.9112 (m) REVERT: F 67 GLU cc_start: 0.9017 (mt-10) cc_final: 0.8552 (mt-10) REVERT: F 79 ARG cc_start: 0.8890 (mmp80) cc_final: 0.8437 (mmp80) REVERT: F 112 GLN cc_start: 0.9252 (tp40) cc_final: 0.8452 (tp-100) REVERT: F 136 HIS cc_start: 0.8836 (OUTLIER) cc_final: 0.8036 (p-80) REVERT: F 153 THR cc_start: 0.8980 (m) cc_final: 0.8663 (p) REVERT: F 170 PHE cc_start: 0.9253 (t80) cc_final: 0.8913 (t80) REVERT: G 53 HIS cc_start: 0.8837 (t-90) cc_final: 0.8308 (t-90) REVERT: G 60 GLU cc_start: 0.8964 (tm-30) cc_final: 0.8763 (tm-30) REVERT: G 64 GLU cc_start: 0.8864 (mt-10) cc_final: 0.8392 (mt-10) REVERT: G 68 ARG cc_start: 0.9159 (ttp-110) cc_final: 0.8892 (ttp-110) REVERT: G 73 GLN cc_start: 0.8994 (tp40) cc_final: 0.8741 (tm-30) REVERT: G 75 GLN cc_start: 0.9348 (mp-120) cc_final: 0.9027 (mm-40) REVERT: G 104 MET cc_start: 0.9005 (ttt) cc_final: 0.8661 (ttm) REVERT: G 107 GLU cc_start: 0.8912 (mm-30) cc_final: 0.8317 (mm-30) REVERT: G 124 ARG cc_start: 0.9213 (mmp80) cc_final: 0.8911 (mmp80) REVERT: G 171 GLU cc_start: 0.8989 (tm-30) cc_final: 0.8662 (tm-30) REVERT: G 172 ARG cc_start: 0.9017 (mmp80) cc_final: 0.8552 (mmp80) REVERT: H 17 GLU cc_start: 0.8896 (tt0) cc_final: 0.8668 (tt0) REVERT: H 29 GLN cc_start: 0.8909 (tt0) cc_final: 0.8688 (tp40) REVERT: H 35 LEU cc_start: 0.9630 (tp) cc_final: 0.9372 (tp) REVERT: H 49 GLU cc_start: 0.8900 (tm-30) cc_final: 0.8660 (tm-30) REVERT: H 60 GLU cc_start: 0.9202 (tp30) cc_final: 0.8865 (mm-30) REVERT: H 63 ARG cc_start: 0.9218 (ttp80) cc_final: 0.8910 (ttp80) REVERT: H 67 GLU cc_start: 0.9075 (mm-30) cc_final: 0.8678 (mm-30) REVERT: H 72 MET cc_start: 0.9678 (tmm) cc_final: 0.9319 (tmm) REVERT: H 74 ASN cc_start: 0.9112 (m-40) cc_final: 0.8792 (m-40) REVERT: H 92 GLU cc_start: 0.8469 (pm20) cc_final: 0.8256 (pm20) REVERT: H 112 GLN cc_start: 0.9203 (tp40) cc_final: 0.8794 (tp-100) REVERT: H 167 GLU cc_start: 0.9192 (mt-10) cc_final: 0.8773 (mm-30) REVERT: H 171 GLU cc_start: 0.9184 (tm-30) cc_final: 0.8869 (tm-30) REVERT: I 42 ASP cc_start: 0.9376 (t70) cc_final: 0.9038 (t0) REVERT: I 60 GLU cc_start: 0.9212 (mm-30) cc_final: 0.8839 (mm-30) REVERT: I 61 GLU cc_start: 0.9234 (mt-10) cc_final: 0.9012 (tm-30) REVERT: I 64 GLU cc_start: 0.9397 (mm-30) cc_final: 0.8930 (mp0) REVERT: I 98 ASP cc_start: 0.9331 (OUTLIER) cc_final: 0.8998 (t0) REVERT: I 104 MET cc_start: 0.8859 (ttm) cc_final: 0.8504 (ttm) REVERT: I 112 GLN cc_start: 0.9400 (tp40) cc_final: 0.8978 (tp40) REVERT: J 7 GLN cc_start: 0.9302 (OUTLIER) cc_final: 0.8864 (pm20) REVERT: J 68 ARG cc_start: 0.9499 (ttm170) cc_final: 0.8817 (ttm170) REVERT: J 73 GLN cc_start: 0.9004 (OUTLIER) cc_final: 0.8792 (tp40) REVERT: J 109 LYS cc_start: 0.9422 (OUTLIER) cc_final: 0.9119 (ptpp) REVERT: J 124 ARG cc_start: 0.9242 (mmt-90) cc_final: 0.9030 (mmt-90) REVERT: J 136 HIS cc_start: 0.8872 (OUTLIER) cc_final: 0.8284 (p90) REVERT: J 140 GLU cc_start: 0.8415 (mt-10) cc_final: 0.8210 (pt0) REVERT: K 7 GLN cc_start: 0.8485 (OUTLIER) cc_final: 0.8017 (pm20) REVERT: K 42 ASP cc_start: 0.9467 (t70) cc_final: 0.8745 (t70) REVERT: K 45 ASP cc_start: 0.8555 (m-30) cc_final: 0.8011 (m-30) REVERT: K 56 ARG cc_start: 0.9029 (ttm-80) cc_final: 0.8442 (ttm-80) REVERT: K 60 GLU cc_start: 0.9206 (tp30) cc_final: 0.8889 (tp30) REVERT: K 66 TYR cc_start: 0.9312 (p90) cc_final: 0.9085 (p90) REVERT: K 72 MET cc_start: 0.9671 (tmm) cc_final: 0.9454 (ppp) REVERT: K 74 ASN cc_start: 0.9232 (m-40) cc_final: 0.8878 (m-40) REVERT: K 83 GLN cc_start: 0.8996 (mm110) cc_final: 0.8750 (mm110) REVERT: K 87 LYS cc_start: 0.9017 (OUTLIER) cc_final: 0.8798 (ptpp) REVERT: K 104 MET cc_start: 0.8982 (mmm) cc_final: 0.8549 (tpp) REVERT: K 143 LYS cc_start: 0.9392 (mtmm) cc_final: 0.9124 (mtmm) REVERT: L 29 GLN cc_start: 0.9470 (tt0) cc_final: 0.8942 (tm-30) REVERT: L 52 SER cc_start: 0.9544 (t) cc_final: 0.9178 (m) REVERT: L 53 HIS cc_start: 0.9098 (t-90) cc_final: 0.8581 (t-90) REVERT: L 64 GLU cc_start: 0.9269 (mt-10) cc_final: 0.8823 (tm-30) REVERT: L 67 GLU cc_start: 0.9247 (tm-30) cc_final: 0.8775 (tm-30) REVERT: L 68 ARG cc_start: 0.8983 (ttp-170) cc_final: 0.8644 (ttm-80) REVERT: L 74 ASN cc_start: 0.9300 (m-40) cc_final: 0.8823 (m-40) REVERT: L 79 ARG cc_start: 0.8826 (mmp80) cc_final: 0.8541 (mmp80) REVERT: L 112 GLN cc_start: 0.9183 (tp40) cc_final: 0.8447 (tp40) REVERT: L 116 ASP cc_start: 0.8854 (m-30) cc_final: 0.8233 (m-30) REVERT: L 126 ASP cc_start: 0.8983 (t0) cc_final: 0.8654 (t70) REVERT: L 170 PHE cc_start: 0.9505 (t80) cc_final: 0.9250 (t80) REVERT: L 172 ARG cc_start: 0.9188 (mmp-170) cc_final: 0.8915 (mmp80) REVERT: M 11 ASN cc_start: 0.8840 (t0) cc_final: 0.8535 (t0) REVERT: M 46 VAL cc_start: 0.9359 (t) cc_final: 0.9143 (m) REVERT: M 52 SER cc_start: 0.9347 (t) cc_final: 0.9077 (m) REVERT: M 56 ARG cc_start: 0.9259 (tpp80) cc_final: 0.8852 (ttm-80) REVERT: M 63 ARG cc_start: 0.9011 (ttm-80) cc_final: 0.8797 (ttm-80) REVERT: M 68 ARG cc_start: 0.8982 (ttm170) cc_final: 0.8630 (ttp80) REVERT: M 176 LYS cc_start: 0.8688 (OUTLIER) cc_final: 0.8293 (pttm) REVERT: N 42 ASP cc_start: 0.9074 (t70) cc_final: 0.8261 (t70) REVERT: N 53 HIS cc_start: 0.9128 (t-170) cc_final: 0.8330 (t70) REVERT: N 57 GLU cc_start: 0.9233 (mm-30) cc_final: 0.8548 (mm-30) REVERT: N 64 GLU cc_start: 0.9180 (OUTLIER) cc_final: 0.8668 (mp0) REVERT: N 68 ARG cc_start: 0.9173 (mtm-85) cc_final: 0.8714 (mtm-85) REVERT: N 74 ASN cc_start: 0.8948 (m-40) cc_final: 0.8095 (m110) REVERT: N 112 GLN cc_start: 0.9025 (tp40) cc_final: 0.8526 (tp40) REVERT: N 116 ASP cc_start: 0.9202 (m-30) cc_final: 0.8830 (m-30) REVERT: N 126 ASP cc_start: 0.9004 (t0) cc_final: 0.8693 (t0) REVERT: N 140 GLU cc_start: 0.8864 (mp0) cc_final: 0.8504 (mp0) REVERT: N 142 VAL cc_start: 0.9528 (t) cc_final: 0.9123 (p) REVERT: N 148 MET cc_start: 0.9338 (ttp) cc_final: 0.9109 (ttp) REVERT: O 15 ASP cc_start: 0.9273 (p0) cc_final: 0.8884 (p0) REVERT: O 39 PHE cc_start: 0.9110 (m-10) cc_final: 0.8755 (m-10) REVERT: O 42 ASP cc_start: 0.9438 (t0) cc_final: 0.8716 (t70) REVERT: O 44 ASP cc_start: 0.8577 (p0) cc_final: 0.7575 (p0) REVERT: O 53 HIS cc_start: 0.8755 (t70) cc_final: 0.7571 (t-90) REVERT: O 57 GLU cc_start: 0.9153 (mm-30) cc_final: 0.8509 (mm-30) REVERT: O 64 GLU cc_start: 0.9291 (mt-10) cc_final: 0.8995 (mm-30) REVERT: O 68 ARG cc_start: 0.9264 (ttm-80) cc_final: 0.9042 (ttm-80) REVERT: O 74 ASN cc_start: 0.9233 (m-40) cc_final: 0.8917 (t0) REVERT: O 126 ASP cc_start: 0.9010 (t0) cc_final: 0.8672 (t0) REVERT: P 42 ASP cc_start: 0.9045 (t70) cc_final: 0.8658 (t70) REVERT: P 53 HIS cc_start: 0.9127 (t-170) cc_final: 0.8292 (t-90) REVERT: P 57 GLU cc_start: 0.9125 (mm-30) cc_final: 0.8697 (mp0) REVERT: P 61 GLU cc_start: 0.9499 (mm-30) cc_final: 0.9222 (mm-30) REVERT: P 64 GLU cc_start: 0.9503 (tp30) cc_final: 0.8994 (tm-30) REVERT: P 68 ARG cc_start: 0.8967 (mtm-85) cc_final: 0.8518 (mtm-85) REVERT: P 124 ARG cc_start: 0.9394 (mmt-90) cc_final: 0.9162 (mmt-90) REVERT: P 135 THR cc_start: 0.8907 (t) cc_final: 0.8439 (p) REVERT: P 139 ASP cc_start: 0.8888 (t70) cc_final: 0.8626 (p0) REVERT: P 148 MET cc_start: 0.9263 (mtp) cc_final: 0.8943 (ttm) REVERT: Q 29 GLN cc_start: 0.8871 (tp40) cc_final: 0.8628 (tp40) REVERT: Q 53 HIS cc_start: 0.9039 (t-170) cc_final: 0.8144 (t-90) REVERT: Q 57 GLU cc_start: 0.9272 (mm-30) cc_final: 0.8956 (mm-30) REVERT: Q 64 GLU cc_start: 0.9287 (mm-30) cc_final: 0.9031 (mm-30) REVERT: Q 67 GLU cc_start: 0.9175 (mt-10) cc_final: 0.8582 (mp0) REVERT: Q 68 ARG cc_start: 0.8969 (ttm170) cc_final: 0.8508 (ttm110) REVERT: Q 112 GLN cc_start: 0.9078 (tp40) cc_final: 0.8832 (tp40) REVERT: Q 124 ARG cc_start: 0.9113 (mmm160) cc_final: 0.8771 (mmm160) REVERT: Q 126 ASP cc_start: 0.9068 (t0) cc_final: 0.8652 (t0) REVERT: Q 171 GLU cc_start: 0.8969 (tm-30) cc_final: 0.8679 (tm-30) REVERT: Q 172 ARG cc_start: 0.9267 (mmp80) cc_final: 0.8901 (mmp80) REVERT: R 42 ASP cc_start: 0.9437 (t0) cc_final: 0.8920 (t0) REVERT: R 49 GLU cc_start: 0.9044 (tm-30) cc_final: 0.8450 (tm-30) REVERT: R 53 HIS cc_start: 0.9039 (OUTLIER) cc_final: 0.8450 (m90) REVERT: R 68 ARG cc_start: 0.9192 (mtm-85) cc_final: 0.8880 (mtm-85) REVERT: R 73 GLN cc_start: 0.9163 (tp40) cc_final: 0.8797 (tp40) REVERT: R 126 ASP cc_start: 0.9130 (t0) cc_final: 0.8506 (t0) REVERT: S 42 ASP cc_start: 0.9453 (t0) cc_final: 0.8539 (t0) REVERT: S 49 GLU cc_start: 0.9073 (tp30) cc_final: 0.8702 (tm-30) REVERT: S 52 SER cc_start: 0.9598 (t) cc_final: 0.9338 (t) REVERT: S 68 ARG cc_start: 0.9186 (ptp-110) cc_final: 0.8769 (ptp90) REVERT: S 74 ASN cc_start: 0.9324 (m-40) cc_final: 0.8970 (m110) REVERT: S 126 ASP cc_start: 0.8952 (t0) cc_final: 0.8398 (t0) REVERT: S 136 HIS cc_start: 0.8954 (OUTLIER) cc_final: 0.8541 (p-80) REVERT: S 140 GLU cc_start: 0.9265 (mm-30) cc_final: 0.9021 (mm-30) REVERT: S 143 LYS cc_start: 0.9313 (mtmm) cc_final: 0.8816 (mtmm) REVERT: T 7 GLN cc_start: 0.7445 (pm20) cc_final: 0.6870 (pm20) REVERT: T 29 GLN cc_start: 0.9229 (OUTLIER) cc_final: 0.8870 (mm110) REVERT: T 53 HIS cc_start: 0.9054 (t70) cc_final: 0.8772 (t-90) REVERT: T 68 ARG cc_start: 0.9218 (ttp-170) cc_final: 0.8217 (ttp-170) REVERT: T 74 ASN cc_start: 0.9072 (m-40) cc_final: 0.8564 (m-40) REVERT: T 104 MET cc_start: 0.9017 (tpp) cc_final: 0.8712 (tpp) REVERT: T 135 THR cc_start: 0.9115 (t) cc_final: 0.8820 (p) REVERT: T 136 HIS cc_start: 0.8756 (OUTLIER) cc_final: 0.7968 (p-80) REVERT: T 148 MET cc_start: 0.8845 (mtt) cc_final: 0.8184 (mtt) REVERT: T 170 PHE cc_start: 0.9005 (t80) cc_final: 0.8747 (t80) REVERT: U 15 ASP cc_start: 0.9449 (m-30) cc_final: 0.9004 (t0) REVERT: U 29 GLN cc_start: 0.9155 (tp40) cc_final: 0.8919 (tp40) REVERT: U 42 ASP cc_start: 0.9083 (t0) cc_final: 0.8495 (t0) REVERT: U 48 LEU cc_start: 0.9157 (OUTLIER) cc_final: 0.8718 (mp) REVERT: U 53 HIS cc_start: 0.9029 (t70) cc_final: 0.8822 (t70) REVERT: U 68 ARG cc_start: 0.8163 (ptm160) cc_final: 0.7958 (ptm160) REVERT: U 112 GLN cc_start: 0.9404 (tp40) cc_final: 0.9152 (tp40) REVERT: U 126 ASP cc_start: 0.8955 (t0) cc_final: 0.8719 (t70) REVERT: U 136 HIS cc_start: 0.8699 (OUTLIER) cc_final: 0.7820 (p-80) REVERT: U 171 GLU cc_start: 0.9380 (tm-30) cc_final: 0.9032 (tm-30) REVERT: U 172 ARG cc_start: 0.9122 (OUTLIER) cc_final: 0.8520 (tpm-80) REVERT: V 42 ASP cc_start: 0.9220 (t70) cc_final: 0.8787 (t0) REVERT: V 53 HIS cc_start: 0.8915 (t-90) cc_final: 0.8043 (t-90) REVERT: V 57 GLU cc_start: 0.8792 (mm-30) cc_final: 0.8234 (mm-30) REVERT: V 64 GLU cc_start: 0.9270 (pt0) cc_final: 0.8976 (tm-30) REVERT: V 68 ARG cc_start: 0.9271 (ttm170) cc_final: 0.9067 (ttm170) REVERT: V 90 GLU cc_start: 0.9532 (mm-30) cc_final: 0.9239 (tt0) REVERT: V 124 ARG cc_start: 0.9464 (mmp80) cc_final: 0.9246 (mmp80) REVERT: V 125 THR cc_start: 0.9474 (m) cc_final: 0.9175 (p) REVERT: V 126 ASP cc_start: 0.9027 (t0) cc_final: 0.8682 (t0) REVERT: V 137 PHE cc_start: 0.9108 (m-10) cc_final: 0.8767 (m-10) REVERT: V 172 ARG cc_start: 0.9186 (mmm160) cc_final: 0.8965 (mmm160) REVERT: W 15 ASP cc_start: 0.9116 (t0) cc_final: 0.8662 (t0) REVERT: W 41 PHE cc_start: 0.9324 (m-80) cc_final: 0.9038 (m-10) REVERT: W 54 PHE cc_start: 0.9224 (t80) cc_final: 0.8970 (t80) REVERT: W 61 GLU cc_start: 0.9153 (mm-30) cc_final: 0.8641 (tm-30) REVERT: W 112 GLN cc_start: 0.9307 (tp40) cc_final: 0.8858 (tp40) REVERT: W 124 ARG cc_start: 0.9062 (mmt90) cc_final: 0.8759 (mmt90) REVERT: W 126 ASP cc_start: 0.9342 (t0) cc_final: 0.8621 (t70) REVERT: W 136 HIS cc_start: 0.8667 (OUTLIER) cc_final: 0.7873 (p-80) REVERT: W 139 ASP cc_start: 0.9006 (t0) cc_final: 0.8157 (t0) REVERT: W 143 LYS cc_start: 0.9324 (mtmm) cc_final: 0.8888 (mtmm) REVERT: X 12 TYR cc_start: 0.9190 (t80) cc_final: 0.8818 (t80) REVERT: X 17 GLU cc_start: 0.9257 (tt0) cc_final: 0.9019 (tt0) REVERT: X 40 TYR cc_start: 0.8810 (t80) cc_final: 0.8450 (t80) REVERT: X 41 PHE cc_start: 0.9414 (m-10) cc_final: 0.9147 (m-10) REVERT: X 53 HIS cc_start: 0.9059 (t-90) cc_final: 0.8682 (t70) REVERT: X 57 GLU cc_start: 0.8991 (mm-30) cc_final: 0.8787 (mm-30) REVERT: X 74 ASN cc_start: 0.9206 (m-40) cc_final: 0.8783 (m-40) REVERT: X 100 MET cc_start: 0.9324 (mmt) cc_final: 0.9116 (mmp) REVERT: X 112 GLN cc_start: 0.9335 (tp40) cc_final: 0.8936 (tp40) REVERT: X 124 ARG cc_start: 0.9378 (mmt-90) cc_final: 0.9091 (mmt-90) REVERT: X 126 ASP cc_start: 0.8800 (t0) cc_final: 0.8427 (t0) REVERT: X 132 PHE cc_start: 0.9262 (t80) cc_final: 0.8869 (t80) REVERT: X 162 GLU cc_start: 0.7578 (pm20) cc_final: 0.7291 (pm20) REVERT: X 171 GLU cc_start: 0.9138 (pp20) cc_final: 0.8798 (pp20) REVERT: X 172 ARG cc_start: 0.9251 (tpp-160) cc_final: 0.8952 (tpp80) outliers start: 157 outliers final: 102 residues processed: 1197 average time/residue: 0.2281 time to fit residues: 421.6307 Evaluate side-chains 1162 residues out of total 3480 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 125 poor density : 1037 time to evaluate : 1.415 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 11 ASN Chi-restraints excluded: chain A residue 27 TYR Chi-restraints excluded: chain A residue 84 ASP Chi-restraints excluded: chain A residue 138 LEU Chi-restraints excluded: chain B residue 16 VAL Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain B residue 31 SER Chi-restraints excluded: chain B residue 37 LEU Chi-restraints excluded: chain B residue 58 LEU Chi-restraints excluded: chain B residue 87 LYS Chi-restraints excluded: chain B residue 176 LYS Chi-restraints excluded: chain C residue 31 SER Chi-restraints excluded: chain C residue 98 ASP Chi-restraints excluded: chain C residue 176 LYS Chi-restraints excluded: chain D residue 58 LEU Chi-restraints excluded: chain D residue 136 HIS Chi-restraints excluded: chain E residue 58 LEU Chi-restraints excluded: chain E residue 68 ARG Chi-restraints excluded: chain E residue 145 ILE Chi-restraints excluded: chain E residue 171 GLU Chi-restraints excluded: chain E residue 174 THR Chi-restraints excluded: chain F residue 31 SER Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 92 GLU Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain F residue 131 ASP Chi-restraints excluded: chain F residue 136 HIS Chi-restraints excluded: chain G residue 22 SER Chi-restraints excluded: chain G residue 98 ASP Chi-restraints excluded: chain G residue 150 ASP Chi-restraints excluded: chain H residue 26 LEU Chi-restraints excluded: chain H residue 31 SER Chi-restraints excluded: chain H residue 136 HIS Chi-restraints excluded: chain H residue 145 ILE Chi-restraints excluded: chain H residue 176 LYS Chi-restraints excluded: chain I residue 23 LEU Chi-restraints excluded: chain I residue 45 ASP Chi-restraints excluded: chain I residue 52 SER Chi-restraints excluded: chain I residue 58 LEU Chi-restraints excluded: chain I residue 81 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 131 ASP Chi-restraints excluded: chain J residue 7 GLN Chi-restraints excluded: chain J residue 58 LEU Chi-restraints excluded: chain J residue 63 ARG Chi-restraints excluded: chain J residue 73 GLN Chi-restraints excluded: chain J residue 81 LEU Chi-restraints excluded: chain J residue 109 LYS Chi-restraints excluded: chain J residue 131 ASP Chi-restraints excluded: chain J residue 136 HIS Chi-restraints excluded: chain K residue 7 GLN Chi-restraints excluded: chain K residue 27 TYR Chi-restraints excluded: chain K residue 31 SER Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain K residue 87 LYS Chi-restraints excluded: chain K residue 131 ASP Chi-restraints excluded: chain K residue 150 ASP Chi-restraints excluded: chain L residue 26 LEU Chi-restraints excluded: chain L residue 91 ASP Chi-restraints excluded: chain L residue 131 ASP Chi-restraints excluded: chain L residue 136 HIS Chi-restraints excluded: chain L residue 176 LYS Chi-restraints excluded: chain M residue 14 THR Chi-restraints excluded: chain M residue 26 LEU Chi-restraints excluded: chain M residue 31 SER Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 81 LEU Chi-restraints excluded: chain M residue 136 HIS Chi-restraints excluded: chain M residue 176 LYS Chi-restraints excluded: chain N residue 14 THR Chi-restraints excluded: chain N residue 31 SER Chi-restraints excluded: chain N residue 64 GLU Chi-restraints excluded: chain N residue 144 LEU Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 58 LEU Chi-restraints excluded: chain O residue 131 ASP Chi-restraints excluded: chain O residue 139 ASP Chi-restraints excluded: chain O residue 150 ASP Chi-restraints excluded: chain O residue 175 LEU Chi-restraints excluded: chain P residue 6 SER Chi-restraints excluded: chain P residue 16 VAL Chi-restraints excluded: chain P residue 52 SER Chi-restraints excluded: chain P residue 58 LEU Chi-restraints excluded: chain P residue 136 HIS Chi-restraints excluded: chain P residue 144 LEU Chi-restraints excluded: chain P residue 176 LYS Chi-restraints excluded: chain Q residue 16 VAL Chi-restraints excluded: chain Q residue 31 SER Chi-restraints excluded: chain Q residue 84 ASP Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain R residue 16 VAL Chi-restraints excluded: chain R residue 23 LEU Chi-restraints excluded: chain R residue 31 SER Chi-restraints excluded: chain R residue 53 HIS Chi-restraints excluded: chain R residue 58 LEU Chi-restraints excluded: chain R residue 87 LYS Chi-restraints excluded: chain S residue 6 SER Chi-restraints excluded: chain S residue 20 VAL Chi-restraints excluded: chain S residue 58 LEU Chi-restraints excluded: chain S residue 136 HIS Chi-restraints excluded: chain S residue 145 ILE Chi-restraints excluded: chain S residue 152 LEU Chi-restraints excluded: chain T residue 29 GLN Chi-restraints excluded: chain T residue 61 GLU Chi-restraints excluded: chain T residue 84 ASP Chi-restraints excluded: chain T residue 136 HIS Chi-restraints excluded: chain U residue 23 LEU Chi-restraints excluded: chain U residue 24 VAL Chi-restraints excluded: chain U residue 48 LEU Chi-restraints excluded: chain U residue 136 HIS Chi-restraints excluded: chain U residue 145 ILE Chi-restraints excluded: chain U residue 172 ARG Chi-restraints excluded: chain V residue 22 SER Chi-restraints excluded: chain V residue 58 LEU Chi-restraints excluded: chain V residue 98 ASP Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain W residue 58 LEU Chi-restraints excluded: chain W residue 136 HIS Chi-restraints excluded: chain W residue 144 LEU Chi-restraints excluded: chain X residue 8 ILE Chi-restraints excluded: chain X residue 11 ASN Chi-restraints excluded: chain X residue 16 VAL Chi-restraints excluded: chain X residue 26 LEU Chi-restraints excluded: chain X residue 87 LYS Chi-restraints excluded: chain X residue 131 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 24 optimal weight: 10.0000 chunk 12 optimal weight: 5.9990 chunk 331 optimal weight: 8.9990 chunk 386 optimal weight: 5.9990 chunk 59 optimal weight: 0.0770 chunk 360 optimal weight: 2.9990 chunk 51 optimal weight: 10.0000 chunk 332 optimal weight: 8.9990 chunk 61 optimal weight: 5.9990 chunk 396 optimal weight: 3.9990 chunk 238 optimal weight: 7.9990 overall best weight: 3.8146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 75 GLN D 11 ASN E 21 ASN E 73 GLN ** G 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 136 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 136 HIS ** N 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 75 GLN ** P 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 83 GLN T 29 GLN T 74 ASN ** T 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 53 HIS ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3228 r_free = 0.3228 target = 0.062917 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3051 r_free = 0.3051 target = 0.055383 restraints weight = 118415.520| |-----------------------------------------------------------------------------| r_work (start): 0.3053 rms_B_bonded: 4.20 r_work: 0.2883 rms_B_bonded: 4.80 restraints_weight: 0.5000 r_work (final): 0.2883 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8705 moved from start: 0.5823 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.057 33816 Z= 0.204 Angle : 0.763 12.582 45480 Z= 0.393 Chirality : 0.044 0.320 4872 Planarity : 0.005 0.081 5952 Dihedral : 5.518 59.551 4568 Min Nonbonded Distance : 2.395 Molprobity Statistics. All-atom Clashscore : 16.78 Ramachandran Plot: Outliers : 0.15 % Allowed : 3.06 % Favored : 96.79 % Rotamer: Outliers : 4.14 % Allowed : 27.76 % Favored : 68.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.48 (0.13), residues: 4080 helix: 1.77 (0.09), residues: 3240 sheet: None (None), residues: 0 loop : -2.22 (0.19), residues: 840 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.019 0.001 ARG R 79 TYR 0.042 0.003 TYR C 66 PHE 0.040 0.002 PHE O 170 TRP 0.007 0.001 TRP U 93 HIS 0.008 0.001 HIS E 136 Details of bonding type rmsd covalent geometry : bond 0.00458 (33816) covalent geometry : angle 0.76320 (45480) hydrogen bonds : bond 0.04090 ( 2679) hydrogen bonds : angle 4.36562 ( 8037) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8160 Ramachandran restraints generated. 4080 Oldfield, 0 Emsley, 4080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8160 Ramachandran restraints generated. 4080 Oldfield, 0 Emsley, 4080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1218 residues out of total 3480 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 144 poor density : 1074 time to evaluate : 1.451 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 11 ASN cc_start: 0.9348 (OUTLIER) cc_final: 0.9045 (p0) REVERT: A 42 ASP cc_start: 0.9241 (t0) cc_final: 0.8761 (t0) REVERT: A 52 SER cc_start: 0.9393 (t) cc_final: 0.9110 (m) REVERT: A 68 ARG cc_start: 0.8231 (ptp-170) cc_final: 0.7517 (ptm-80) REVERT: A 72 MET cc_start: 0.9421 (tmm) cc_final: 0.9175 (tmm) REVERT: A 74 ASN cc_start: 0.9299 (m-40) cc_final: 0.8741 (m-40) REVERT: A 124 ARG cc_start: 0.9359 (mmt-90) cc_final: 0.9065 (mmp80) REVERT: A 126 ASP cc_start: 0.9269 (t0) cc_final: 0.9053 (t0) REVERT: A 167 GLU cc_start: 0.9076 (tt0) cc_final: 0.8707 (tt0) REVERT: B 27 TYR cc_start: 0.9457 (m-80) cc_final: 0.9177 (m-80) REVERT: B 72 MET cc_start: 0.9695 (tmm) cc_final: 0.9141 (tmm) REVERT: B 98 ASP cc_start: 0.9529 (t0) cc_final: 0.9278 (m-30) REVERT: C 42 ASP cc_start: 0.9284 (t70) cc_final: 0.8982 (t70) REVERT: C 44 ASP cc_start: 0.8550 (p0) cc_final: 0.8270 (p0) REVERT: C 108 LYS cc_start: 0.8811 (mttt) cc_final: 0.8577 (mmtp) REVERT: C 176 LYS cc_start: 0.8211 (OUTLIER) cc_final: 0.7869 (ttmm) REVERT: D 14 THR cc_start: 0.9336 (p) cc_final: 0.9099 (t) REVERT: D 66 TYR cc_start: 0.9561 (p90) cc_final: 0.9210 (p90) REVERT: D 68 ARG cc_start: 0.9267 (ttm170) cc_final: 0.8890 (ttm110) REVERT: D 74 ASN cc_start: 0.9110 (m110) cc_final: 0.8762 (m-40) REVERT: D 112 GLN cc_start: 0.9308 (tp40) cc_final: 0.8425 (tp-100) REVERT: D 116 ASP cc_start: 0.9216 (m-30) cc_final: 0.8523 (m-30) REVERT: D 126 ASP cc_start: 0.9127 (t0) cc_final: 0.8602 (t70) REVERT: D 139 ASP cc_start: 0.8685 (p0) cc_final: 0.8324 (p0) REVERT: D 140 GLU cc_start: 0.8979 (mt-10) cc_final: 0.8354 (mp0) REVERT: D 171 GLU cc_start: 0.9243 (tm-30) cc_final: 0.8949 (tm-30) REVERT: E 11 ASN cc_start: 0.8965 (t0) cc_final: 0.8627 (t0) REVERT: E 12 TYR cc_start: 0.9261 (t80) cc_final: 0.8603 (t80) REVERT: E 44 ASP cc_start: 0.9164 (p0) cc_final: 0.8923 (p0) REVERT: E 57 GLU cc_start: 0.9090 (tp30) cc_final: 0.8766 (tp30) REVERT: E 64 GLU cc_start: 0.9253 (mt-10) cc_final: 0.9017 (mt-10) REVERT: E 112 GLN cc_start: 0.9188 (tp40) cc_final: 0.8541 (tp40) REVERT: E 116 ASP cc_start: 0.8902 (m-30) cc_final: 0.8479 (m-30) REVERT: E 125 THR cc_start: 0.9413 (m) cc_final: 0.8817 (p) REVERT: E 140 GLU cc_start: 0.9140 (pm20) cc_final: 0.8700 (pm20) REVERT: E 168 TYR cc_start: 0.9009 (t80) cc_final: 0.8588 (t80) REVERT: E 171 GLU cc_start: 0.8670 (OUTLIER) cc_final: 0.8337 (tm-30) REVERT: F 15 ASP cc_start: 0.9328 (p0) cc_final: 0.8774 (p0) REVERT: F 17 GLU cc_start: 0.8793 (tt0) cc_final: 0.8574 (tt0) REVERT: F 31 SER cc_start: 0.9542 (OUTLIER) cc_final: 0.9211 (m) REVERT: F 42 ASP cc_start: 0.9262 (t70) cc_final: 0.8889 (t70) REVERT: F 44 ASP cc_start: 0.8013 (p0) cc_final: 0.7179 (p0) REVERT: F 52 SER cc_start: 0.9379 (t) cc_final: 0.9141 (m) REVERT: F 67 GLU cc_start: 0.8988 (mt-10) cc_final: 0.8538 (mt-10) REVERT: F 79 ARG cc_start: 0.8928 (mmp80) cc_final: 0.8691 (mmp80) REVERT: F 112 GLN cc_start: 0.9233 (tp40) cc_final: 0.8434 (tp-100) REVERT: F 124 ARG cc_start: 0.8910 (mmm-85) cc_final: 0.8501 (mmm-85) REVERT: F 153 THR cc_start: 0.9017 (m) cc_final: 0.8711 (p) REVERT: F 170 PHE cc_start: 0.9244 (t80) cc_final: 0.8926 (t80) REVERT: G 34 TYR cc_start: 0.8475 (m-80) cc_final: 0.8237 (m-80) REVERT: G 53 HIS cc_start: 0.8892 (t-90) cc_final: 0.8354 (t-90) REVERT: G 60 GLU cc_start: 0.8976 (tm-30) cc_final: 0.8678 (tm-30) REVERT: G 64 GLU cc_start: 0.8879 (mt-10) cc_final: 0.8378 (mt-10) REVERT: G 68 ARG cc_start: 0.9197 (ttp-110) cc_final: 0.8893 (ttp-110) REVERT: G 73 GLN cc_start: 0.9131 (tp40) cc_final: 0.8803 (tm-30) REVERT: G 75 GLN cc_start: 0.9379 (mp-120) cc_final: 0.9050 (mm-40) REVERT: G 124 ARG cc_start: 0.9232 (mmp80) cc_final: 0.8931 (mmp80) REVERT: G 171 GLU cc_start: 0.9010 (tm-30) cc_final: 0.8673 (tm-30) REVERT: G 172 ARG cc_start: 0.9042 (mmp80) cc_final: 0.8572 (mmp80) REVERT: H 17 GLU cc_start: 0.8984 (tt0) cc_final: 0.8712 (tt0) REVERT: H 42 ASP cc_start: 0.9335 (t70) cc_final: 0.8837 (t0) REVERT: H 49 GLU cc_start: 0.8862 (tm-30) cc_final: 0.8574 (tm-30) REVERT: H 57 GLU cc_start: 0.8964 (mm-30) cc_final: 0.8651 (mt-10) REVERT: H 60 GLU cc_start: 0.9185 (tp30) cc_final: 0.8871 (mm-30) REVERT: H 63 ARG cc_start: 0.9191 (ttp80) cc_final: 0.8923 (ttp80) REVERT: H 67 GLU cc_start: 0.9081 (mm-30) cc_final: 0.8620 (mm-30) REVERT: H 72 MET cc_start: 0.9676 (tmm) cc_final: 0.9325 (tmm) REVERT: H 74 ASN cc_start: 0.9076 (m-40) cc_final: 0.8747 (m-40) REVERT: H 112 GLN cc_start: 0.9208 (tp40) cc_final: 0.8784 (tp-100) REVERT: H 167 GLU cc_start: 0.9269 (mt-10) cc_final: 0.8858 (mm-30) REVERT: H 171 GLU cc_start: 0.9228 (tm-30) cc_final: 0.8914 (tm-30) REVERT: H 172 ARG cc_start: 0.9197 (mmm160) cc_final: 0.8728 (mmm160) REVERT: I 29 GLN cc_start: 0.9419 (OUTLIER) cc_final: 0.9089 (tp40) REVERT: I 42 ASP cc_start: 0.9401 (t70) cc_final: 0.9091 (t0) REVERT: I 52 SER cc_start: 0.9421 (OUTLIER) cc_final: 0.9209 (t) REVERT: I 60 GLU cc_start: 0.9229 (mm-30) cc_final: 0.8848 (mm-30) REVERT: I 61 GLU cc_start: 0.9257 (mt-10) cc_final: 0.9021 (tm-30) REVERT: I 64 GLU cc_start: 0.9419 (mm-30) cc_final: 0.8949 (mp0) REVERT: I 98 ASP cc_start: 0.9355 (OUTLIER) cc_final: 0.9028 (t0) REVERT: I 104 MET cc_start: 0.8931 (ttm) cc_final: 0.8535 (ttm) REVERT: I 112 GLN cc_start: 0.9401 (tp40) cc_final: 0.8844 (tp-100) REVERT: I 124 ARG cc_start: 0.9141 (mmp80) cc_final: 0.8764 (mmp80) REVERT: J 7 GLN cc_start: 0.9261 (OUTLIER) cc_final: 0.8769 (pm20) REVERT: J 68 ARG cc_start: 0.9516 (ttm170) cc_final: 0.8860 (ttm170) REVERT: J 73 GLN cc_start: 0.8990 (OUTLIER) cc_final: 0.8789 (tp40) REVERT: J 109 LYS cc_start: 0.9396 (OUTLIER) cc_final: 0.9120 (ptpp) REVERT: J 126 ASP cc_start: 0.9194 (t0) cc_final: 0.8639 (t0) REVERT: J 136 HIS cc_start: 0.8906 (OUTLIER) cc_final: 0.8236 (p90) REVERT: K 7 GLN cc_start: 0.8471 (OUTLIER) cc_final: 0.8034 (pm20) REVERT: K 42 ASP cc_start: 0.9516 (t70) cc_final: 0.8866 (t70) REVERT: K 45 ASP cc_start: 0.8750 (m-30) cc_final: 0.8130 (m-30) REVERT: K 56 ARG cc_start: 0.9012 (ttm-80) cc_final: 0.8413 (ttm-80) REVERT: K 72 MET cc_start: 0.9668 (tmm) cc_final: 0.9418 (ppp) REVERT: K 74 ASN cc_start: 0.9271 (m-40) cc_final: 0.8943 (m-40) REVERT: K 83 GLN cc_start: 0.8976 (mm110) cc_final: 0.8706 (mm110) REVERT: K 87 LYS cc_start: 0.9073 (OUTLIER) cc_final: 0.8860 (ptpp) REVERT: K 104 MET cc_start: 0.9018 (mmm) cc_final: 0.8579 (tpp) REVERT: K 143 LYS cc_start: 0.9398 (mtmm) cc_final: 0.9140 (mtmm) REVERT: L 29 GLN cc_start: 0.9481 (tt0) cc_final: 0.9011 (tm-30) REVERT: L 52 SER cc_start: 0.9566 (t) cc_final: 0.9218 (m) REVERT: L 53 HIS cc_start: 0.9111 (t-90) cc_final: 0.8581 (t-90) REVERT: L 64 GLU cc_start: 0.9323 (mt-10) cc_final: 0.8831 (tm-30) REVERT: L 67 GLU cc_start: 0.9255 (tm-30) cc_final: 0.8779 (tm-30) REVERT: L 68 ARG cc_start: 0.8987 (ttp-170) cc_final: 0.8721 (ttp-170) REVERT: L 74 ASN cc_start: 0.9334 (m-40) cc_final: 0.8958 (m-40) REVERT: L 79 ARG cc_start: 0.8850 (mmp80) cc_final: 0.8610 (mmp80) REVERT: L 112 GLN cc_start: 0.9201 (tp40) cc_final: 0.8450 (tp40) REVERT: L 116 ASP cc_start: 0.8820 (m-30) cc_final: 0.8178 (m-30) REVERT: L 124 ARG cc_start: 0.9384 (mmt-90) cc_final: 0.9105 (mmp80) REVERT: L 126 ASP cc_start: 0.8963 (t0) cc_final: 0.8666 (t70) REVERT: L 143 LYS cc_start: 0.9599 (mtpt) cc_final: 0.9240 (mtmm) REVERT: L 170 PHE cc_start: 0.9530 (t80) cc_final: 0.9266 (t80) REVERT: M 11 ASN cc_start: 0.8788 (t0) cc_final: 0.8482 (t0) REVERT: M 46 VAL cc_start: 0.9385 (t) cc_final: 0.9179 (m) REVERT: M 56 ARG cc_start: 0.9247 (tpp80) cc_final: 0.8841 (ttm-80) REVERT: M 63 ARG cc_start: 0.8986 (ttm-80) cc_final: 0.8776 (ttm-80) REVERT: M 68 ARG cc_start: 0.9024 (ttm170) cc_final: 0.8788 (ttp-170) REVERT: M 176 LYS cc_start: 0.8751 (OUTLIER) cc_final: 0.8375 (pttm) REVERT: N 42 ASP cc_start: 0.9104 (t70) cc_final: 0.8318 (t70) REVERT: N 53 HIS cc_start: 0.9148 (t-170) cc_final: 0.8345 (t70) REVERT: N 57 GLU cc_start: 0.9237 (mm-30) cc_final: 0.8546 (mm-30) REVERT: N 64 GLU cc_start: 0.9188 (OUTLIER) cc_final: 0.8692 (mp0) REVERT: N 68 ARG cc_start: 0.9231 (mtm-85) cc_final: 0.8772 (mtm-85) REVERT: N 74 ASN cc_start: 0.9036 (m-40) cc_final: 0.8403 (m-40) REVERT: N 112 GLN cc_start: 0.9011 (tp40) cc_final: 0.8478 (tp40) REVERT: N 116 ASP cc_start: 0.9182 (m-30) cc_final: 0.8748 (m-30) REVERT: N 140 GLU cc_start: 0.8898 (mp0) cc_final: 0.8565 (mp0) REVERT: N 142 VAL cc_start: 0.9549 (t) cc_final: 0.9149 (p) REVERT: N 148 MET cc_start: 0.9371 (ttp) cc_final: 0.9155 (ttp) REVERT: O 15 ASP cc_start: 0.9372 (p0) cc_final: 0.8954 (p0) REVERT: O 39 PHE cc_start: 0.9148 (m-10) cc_final: 0.8757 (m-10) REVERT: O 42 ASP cc_start: 0.9428 (t0) cc_final: 0.8839 (t70) REVERT: O 44 ASP cc_start: 0.8655 (p0) cc_final: 0.7669 (p0) REVERT: O 53 HIS cc_start: 0.8793 (t70) cc_final: 0.7638 (t-90) REVERT: O 57 GLU cc_start: 0.9173 (mm-30) cc_final: 0.8544 (mm-30) REVERT: O 63 ARG cc_start: 0.8869 (ttp80) cc_final: 0.8622 (ttm110) REVERT: O 64 GLU cc_start: 0.9269 (mt-10) cc_final: 0.8976 (mm-30) REVERT: O 68 ARG cc_start: 0.9291 (ttm-80) cc_final: 0.8994 (ttm110) REVERT: O 74 ASN cc_start: 0.9290 (m-40) cc_final: 0.8957 (t0) REVERT: O 104 MET cc_start: 0.9124 (ttt) cc_final: 0.8682 (tpp) REVERT: O 126 ASP cc_start: 0.8975 (t0) cc_final: 0.8675 (t0) REVERT: O 148 MET cc_start: 0.9286 (ttm) cc_final: 0.8869 (ttm) REVERT: P 42 ASP cc_start: 0.9107 (t70) cc_final: 0.8694 (t70) REVERT: P 53 HIS cc_start: 0.9146 (t-170) cc_final: 0.8337 (t-90) REVERT: P 57 GLU cc_start: 0.9140 (mm-30) cc_final: 0.8723 (mp0) REVERT: P 61 GLU cc_start: 0.9507 (mm-30) cc_final: 0.9236 (mm-30) REVERT: P 64 GLU cc_start: 0.9521 (tp30) cc_final: 0.9035 (tm-30) REVERT: P 68 ARG cc_start: 0.9024 (mtm-85) cc_final: 0.8557 (mtm-85) REVERT: P 124 ARG cc_start: 0.9368 (mmt-90) cc_final: 0.9116 (mmt-90) REVERT: P 135 THR cc_start: 0.8795 (t) cc_final: 0.8394 (p) REVERT: P 139 ASP cc_start: 0.8906 (t70) cc_final: 0.8566 (p0) REVERT: Q 53 HIS cc_start: 0.9064 (t-170) cc_final: 0.8220 (t-90) REVERT: Q 57 GLU cc_start: 0.9280 (mm-30) cc_final: 0.8944 (mm-30) REVERT: Q 64 GLU cc_start: 0.9263 (mm-30) cc_final: 0.8971 (mm-30) REVERT: Q 67 GLU cc_start: 0.9139 (mt-10) cc_final: 0.8518 (mp0) REVERT: Q 68 ARG cc_start: 0.8959 (ttm170) cc_final: 0.8514 (ttm110) REVERT: Q 112 GLN cc_start: 0.9105 (tp40) cc_final: 0.8764 (tp40) REVERT: Q 124 ARG cc_start: 0.9076 (mmm160) cc_final: 0.8741 (mmm160) REVERT: Q 126 ASP cc_start: 0.9052 (t0) cc_final: 0.8653 (t0) REVERT: Q 171 GLU cc_start: 0.8970 (tm-30) cc_final: 0.8662 (tm-30) REVERT: Q 172 ARG cc_start: 0.9276 (mmp80) cc_final: 0.8877 (mmp80) REVERT: R 42 ASP cc_start: 0.9472 (t0) cc_final: 0.8925 (t0) REVERT: R 49 GLU cc_start: 0.9089 (tm-30) cc_final: 0.8716 (tm-30) REVERT: R 53 HIS cc_start: 0.9061 (OUTLIER) cc_final: 0.8747 (m90) REVERT: R 68 ARG cc_start: 0.9229 (mtm-85) cc_final: 0.8911 (mtm-85) REVERT: R 126 ASP cc_start: 0.9112 (t0) cc_final: 0.8520 (t0) REVERT: S 42 ASP cc_start: 0.9466 (t0) cc_final: 0.8521 (t0) REVERT: S 49 GLU cc_start: 0.9055 (tp30) cc_final: 0.8734 (tm-30) REVERT: S 68 ARG cc_start: 0.9211 (ptp-110) cc_final: 0.8804 (ptp90) REVERT: S 74 ASN cc_start: 0.9298 (m-40) cc_final: 0.8970 (m110) REVERT: S 126 ASP cc_start: 0.8883 (t0) cc_final: 0.8335 (t70) REVERT: S 136 HIS cc_start: 0.8991 (OUTLIER) cc_final: 0.8628 (p-80) REVERT: S 140 GLU cc_start: 0.9300 (mm-30) cc_final: 0.9071 (mm-30) REVERT: S 142 VAL cc_start: 0.9280 (p) cc_final: 0.9050 (p) REVERT: S 143 LYS cc_start: 0.9411 (mtmm) cc_final: 0.8996 (mtmm) REVERT: S 171 GLU cc_start: 0.9134 (tm-30) cc_final: 0.8929 (tm-30) REVERT: S 172 ARG cc_start: 0.8995 (mmm160) cc_final: 0.8775 (mmm160) REVERT: T 7 GLN cc_start: 0.7679 (pm20) cc_final: 0.7163 (pm20) REVERT: T 45 ASP cc_start: 0.8675 (p0) cc_final: 0.8369 (p0) REVERT: T 53 HIS cc_start: 0.9088 (t70) cc_final: 0.8799 (t-90) REVERT: T 68 ARG cc_start: 0.9223 (ttp-170) cc_final: 0.8261 (ttp-170) REVERT: T 74 ASN cc_start: 0.9011 (OUTLIER) cc_final: 0.8465 (m-40) REVERT: T 104 MET cc_start: 0.9006 (tpp) cc_final: 0.8778 (tpp) REVERT: T 135 THR cc_start: 0.9115 (t) cc_final: 0.8817 (p) REVERT: T 136 HIS cc_start: 0.8772 (OUTLIER) cc_final: 0.8004 (p-80) REVERT: T 148 MET cc_start: 0.9014 (mtt) cc_final: 0.8530 (mtt) REVERT: T 170 PHE cc_start: 0.9031 (t80) cc_final: 0.8790 (t80) REVERT: U 15 ASP cc_start: 0.9449 (m-30) cc_final: 0.8997 (t0) REVERT: U 29 GLN cc_start: 0.9145 (tp40) cc_final: 0.8907 (tp40) REVERT: U 42 ASP cc_start: 0.9069 (t0) cc_final: 0.8508 (t0) REVERT: U 48 LEU cc_start: 0.9197 (OUTLIER) cc_final: 0.8721 (mp) REVERT: U 126 ASP cc_start: 0.8993 (t0) cc_final: 0.8761 (t70) REVERT: U 136 HIS cc_start: 0.8838 (OUTLIER) cc_final: 0.7917 (p-80) REVERT: U 148 MET cc_start: 0.9345 (ttm) cc_final: 0.8955 (ttp) REVERT: U 171 GLU cc_start: 0.9393 (tm-30) cc_final: 0.9027 (tm-30) REVERT: U 172 ARG cc_start: 0.9131 (OUTLIER) cc_final: 0.8532 (tpm-80) REVERT: V 42 ASP cc_start: 0.9252 (t70) cc_final: 0.8857 (t0) REVERT: V 53 HIS cc_start: 0.8764 (t70) cc_final: 0.7927 (t-90) REVERT: V 57 GLU cc_start: 0.8762 (mm-30) cc_final: 0.8280 (mm-30) REVERT: V 64 GLU cc_start: 0.9340 (OUTLIER) cc_final: 0.8945 (tm-30) REVERT: V 74 ASN cc_start: 0.9114 (m-40) cc_final: 0.8700 (t0) REVERT: V 111 ASN cc_start: 0.9099 (t0) cc_final: 0.8878 (t0) REVERT: V 124 ARG cc_start: 0.9475 (mmp80) cc_final: 0.9254 (mmp80) REVERT: V 125 THR cc_start: 0.9493 (m) cc_final: 0.9197 (p) REVERT: V 172 ARG cc_start: 0.9199 (mmm160) cc_final: 0.8982 (mmm160) REVERT: W 41 PHE cc_start: 0.9310 (m-80) cc_final: 0.8964 (m-10) REVERT: W 54 PHE cc_start: 0.9269 (t80) cc_final: 0.8992 (t80) REVERT: W 61 GLU cc_start: 0.9156 (mm-30) cc_final: 0.8632 (tm-30) REVERT: W 112 GLN cc_start: 0.9284 (tp40) cc_final: 0.8868 (tp40) REVERT: W 126 ASP cc_start: 0.9343 (t0) cc_final: 0.8668 (t70) REVERT: W 136 HIS cc_start: 0.8724 (OUTLIER) cc_final: 0.7963 (p-80) REVERT: X 12 TYR cc_start: 0.9203 (t80) cc_final: 0.8363 (t80) REVERT: X 17 GLU cc_start: 0.9256 (tt0) cc_final: 0.8848 (tt0) REVERT: X 40 TYR cc_start: 0.8879 (t80) cc_final: 0.8534 (t80) REVERT: X 41 PHE cc_start: 0.9415 (m-10) cc_final: 0.9086 (m-10) REVERT: X 53 HIS cc_start: 0.9131 (t-90) cc_final: 0.8778 (t70) REVERT: X 57 GLU cc_start: 0.9015 (mm-30) cc_final: 0.8815 (mm-30) REVERT: X 64 GLU cc_start: 0.9535 (mm-30) cc_final: 0.9138 (tm-30) REVERT: X 68 ARG cc_start: 0.9378 (ttp-170) cc_final: 0.9075 (ttp-170) REVERT: X 124 ARG cc_start: 0.9394 (mmt-90) cc_final: 0.9077 (mmt-90) REVERT: X 126 ASP cc_start: 0.8792 (t0) cc_final: 0.8444 (t0) REVERT: X 132 PHE cc_start: 0.9278 (t80) cc_final: 0.8844 (t80) REVERT: X 162 GLU cc_start: 0.7793 (pm20) cc_final: 0.7464 (pm20) REVERT: X 171 GLU cc_start: 0.9125 (pp20) cc_final: 0.8713 (pp20) REVERT: X 172 ARG cc_start: 0.9242 (tpp-160) cc_final: 0.8757 (tpp80) outliers start: 144 outliers final: 99 residues processed: 1153 average time/residue: 0.2416 time to fit residues: 430.6612 Evaluate side-chains 1150 residues out of total 3480 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 123 poor density : 1027 time to evaluate : 0.875 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 11 ASN Chi-restraints excluded: chain A residue 27 TYR Chi-restraints excluded: chain A residue 138 LEU Chi-restraints excluded: chain B residue 16 VAL Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain B residue 31 SER Chi-restraints excluded: chain B residue 37 LEU Chi-restraints excluded: chain B residue 58 LEU Chi-restraints excluded: chain B residue 87 LYS Chi-restraints excluded: chain B residue 173 LEU Chi-restraints excluded: chain B residue 176 LYS Chi-restraints excluded: chain C residue 31 SER Chi-restraints excluded: chain C residue 98 ASP Chi-restraints excluded: chain C residue 176 LYS Chi-restraints excluded: chain D residue 21 ASN Chi-restraints excluded: chain D residue 58 LEU Chi-restraints excluded: chain D residue 136 HIS Chi-restraints excluded: chain E residue 58 LEU Chi-restraints excluded: chain E residue 145 ILE Chi-restraints excluded: chain E residue 171 GLU Chi-restraints excluded: chain E residue 174 THR Chi-restraints excluded: chain F residue 31 SER Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 92 GLU Chi-restraints excluded: chain F residue 98 ASP Chi-restraints excluded: chain F residue 136 HIS Chi-restraints excluded: chain G residue 22 SER Chi-restraints excluded: chain G residue 31 SER Chi-restraints excluded: chain G residue 150 ASP Chi-restraints excluded: chain H residue 26 LEU Chi-restraints excluded: chain H residue 31 SER Chi-restraints excluded: chain H residue 136 HIS Chi-restraints excluded: chain H residue 145 ILE Chi-restraints excluded: chain H residue 176 LYS Chi-restraints excluded: chain I residue 23 LEU Chi-restraints excluded: chain I residue 29 GLN Chi-restraints excluded: chain I residue 45 ASP Chi-restraints excluded: chain I residue 52 SER Chi-restraints excluded: chain I residue 58 LEU Chi-restraints excluded: chain I residue 81 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 131 ASP Chi-restraints excluded: chain J residue 7 GLN Chi-restraints excluded: chain J residue 58 LEU Chi-restraints excluded: chain J residue 63 ARG Chi-restraints excluded: chain J residue 73 GLN Chi-restraints excluded: chain J residue 81 LEU Chi-restraints excluded: chain J residue 109 LYS Chi-restraints excluded: chain J residue 131 ASP Chi-restraints excluded: chain J residue 136 HIS Chi-restraints excluded: chain K residue 7 GLN Chi-restraints excluded: chain K residue 27 TYR Chi-restraints excluded: chain K residue 31 SER Chi-restraints excluded: chain K residue 87 LYS Chi-restraints excluded: chain K residue 131 ASP Chi-restraints excluded: chain K residue 150 ASP Chi-restraints excluded: chain L residue 26 LEU Chi-restraints excluded: chain L residue 91 ASP Chi-restraints excluded: chain L residue 176 LYS Chi-restraints excluded: chain M residue 14 THR Chi-restraints excluded: chain M residue 26 LEU Chi-restraints excluded: chain M residue 31 SER Chi-restraints excluded: chain M residue 35 LEU Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 136 HIS Chi-restraints excluded: chain M residue 176 LYS Chi-restraints excluded: chain N residue 31 SER Chi-restraints excluded: chain N residue 58 LEU Chi-restraints excluded: chain N residue 64 GLU Chi-restraints excluded: chain N residue 144 LEU Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 58 LEU Chi-restraints excluded: chain O residue 98 ASP Chi-restraints excluded: chain O residue 131 ASP Chi-restraints excluded: chain O residue 139 ASP Chi-restraints excluded: chain O residue 175 LEU Chi-restraints excluded: chain P residue 6 SER Chi-restraints excluded: chain P residue 16 VAL Chi-restraints excluded: chain P residue 52 SER Chi-restraints excluded: chain P residue 58 LEU Chi-restraints excluded: chain P residue 136 HIS Chi-restraints excluded: chain P residue 144 LEU Chi-restraints excluded: chain P residue 176 LYS Chi-restraints excluded: chain Q residue 16 VAL Chi-restraints excluded: chain Q residue 31 SER Chi-restraints excluded: chain Q residue 58 LEU Chi-restraints excluded: chain Q residue 84 ASP Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain R residue 16 VAL Chi-restraints excluded: chain R residue 23 LEU Chi-restraints excluded: chain R residue 31 SER Chi-restraints excluded: chain R residue 53 HIS Chi-restraints excluded: chain R residue 58 LEU Chi-restraints excluded: chain R residue 87 LYS Chi-restraints excluded: chain S residue 6 SER Chi-restraints excluded: chain S residue 20 VAL Chi-restraints excluded: chain S residue 58 LEU Chi-restraints excluded: chain S residue 116 ASP Chi-restraints excluded: chain S residue 136 HIS Chi-restraints excluded: chain T residue 61 GLU Chi-restraints excluded: chain T residue 74 ASN Chi-restraints excluded: chain T residue 84 ASP Chi-restraints excluded: chain T residue 136 HIS Chi-restraints excluded: chain U residue 23 LEU Chi-restraints excluded: chain U residue 24 VAL Chi-restraints excluded: chain U residue 48 LEU Chi-restraints excluded: chain U residue 136 HIS Chi-restraints excluded: chain U residue 145 ILE Chi-restraints excluded: chain U residue 172 ARG Chi-restraints excluded: chain V residue 22 SER Chi-restraints excluded: chain V residue 58 LEU Chi-restraints excluded: chain V residue 64 GLU Chi-restraints excluded: chain V residue 98 ASP Chi-restraints excluded: chain V residue 131 ASP Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain W residue 58 LEU Chi-restraints excluded: chain W residue 136 HIS Chi-restraints excluded: chain W residue 144 LEU Chi-restraints excluded: chain X residue 8 ILE Chi-restraints excluded: chain X residue 11 ASN Chi-restraints excluded: chain X residue 16 VAL Chi-restraints excluded: chain X residue 26 LEU Chi-restraints excluded: chain X residue 87 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 221 optimal weight: 10.0000 chunk 272 optimal weight: 5.9990 chunk 16 optimal weight: 5.9990 chunk 199 optimal weight: 10.0000 chunk 70 optimal weight: 2.9990 chunk 115 optimal weight: 5.9990 chunk 346 optimal weight: 2.9990 chunk 230 optimal weight: 6.9990 chunk 239 optimal weight: 0.9980 chunk 244 optimal weight: 0.9990 chunk 145 optimal weight: 6.9990 overall best weight: 2.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 74 ASN ** C 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 11 ASN ** D 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 7 GLN ** F 136 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 25 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 111 ASN K 11 ASN ** K 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 136 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 75 GLN O 111 ASN ** P 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 53 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3251 r_free = 0.3251 target = 0.063623 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3074 r_free = 0.3074 target = 0.056003 restraints weight = 119062.122| |-----------------------------------------------------------------------------| r_work (start): 0.3075 rms_B_bonded: 4.22 r_work: 0.2911 rms_B_bonded: 4.77 restraints_weight: 0.5000 r_work (final): 0.2911 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8688 moved from start: 0.5983 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 33816 Z= 0.183 Angle : 0.765 12.541 45480 Z= 0.394 Chirality : 0.044 0.259 4872 Planarity : 0.005 0.076 5952 Dihedral : 5.416 57.452 4566 Min Nonbonded Distance : 2.235 Molprobity Statistics. All-atom Clashscore : 16.67 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.19 % Favored : 96.74 % Rotamer: Outliers : 3.39 % Allowed : 28.82 % Favored : 67.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.41 (0.13), residues: 4080 helix: 1.70 (0.09), residues: 3240 sheet: None (None), residues: 0 loop : -2.18 (0.19), residues: 840 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG U 63 TYR 0.047 0.003 TYR E 40 PHE 0.038 0.002 PHE W 170 TRP 0.010 0.001 TRP K 93 HIS 0.007 0.001 HIS C 151 Details of bonding type rmsd covalent geometry : bond 0.00413 (33816) covalent geometry : angle 0.76477 (45480) hydrogen bonds : bond 0.04004 ( 2679) hydrogen bonds : angle 4.41735 ( 8037) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8160 Ramachandran restraints generated. 4080 Oldfield, 0 Emsley, 4080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8160 Ramachandran restraints generated. 4080 Oldfield, 0 Emsley, 4080 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1212 residues out of total 3480 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 118 poor density : 1094 time to evaluate : 1.308 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: 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: 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: symmetry clash revert: symmetry clash REVERT: A 11 ASN cc_start: 0.9313 (OUTLIER) cc_final: 0.9015 (p0) REVERT: A 15 ASP cc_start: 0.9372 (p0) cc_final: 0.9052 (p0) REVERT: A 42 ASP cc_start: 0.9248 (t0) cc_final: 0.8772 (t0) REVERT: A 52 SER cc_start: 0.9343 (t) cc_final: 0.9063 (m) REVERT: A 68 ARG cc_start: 0.8002 (ptp-170) cc_final: 0.7324 (ptm-80) REVERT: A 72 MET cc_start: 0.9401 (tmm) cc_final: 0.9181 (tmm) REVERT: A 74 ASN cc_start: 0.9273 (m-40) cc_final: 0.8691 (m-40) REVERT: A 124 ARG cc_start: 0.9326 (mmt-90) cc_final: 0.9046 (mmp80) REVERT: A 141 GLU cc_start: 0.8939 (tp30) cc_final: 0.8724 (tm-30) REVERT: A 167 GLU cc_start: 0.9103 (tt0) cc_final: 0.8704 (tt0) REVERT: B 41 PHE cc_start: 0.9521 (m-80) cc_final: 0.9156 (m-80) REVERT: B 72 MET cc_start: 0.9695 (tmm) cc_final: 0.9131 (tmm) REVERT: B 98 ASP cc_start: 0.9539 (t0) cc_final: 0.9278 (m-30) REVERT: B 168 TYR cc_start: 0.9548 (t80) cc_final: 0.9283 (t80) REVERT: C 42 ASP cc_start: 0.9249 (t70) cc_final: 0.9029 (t70) REVERT: C 44 ASP cc_start: 0.8574 (p0) cc_final: 0.8296 (p0) REVERT: C 49 GLU cc_start: 0.9003 (tm-30) cc_final: 0.8598 (tm-30) REVERT: C 52 SER cc_start: 0.9560 (t) cc_final: 0.9172 (m) REVERT: C 126 ASP cc_start: 0.9152 (t0) cc_final: 0.8523 (t70) REVERT: C 131 ASP cc_start: 0.9400 (t0) cc_final: 0.8844 (t0) REVERT: C 176 LYS cc_start: 0.8225 (OUTLIER) cc_final: 0.7661 (ttmm) REVERT: D 11 ASN cc_start: 0.8954 (t0) cc_final: 0.8633 (t0) REVERT: D 14 THR cc_start: 0.9313 (p) cc_final: 0.9061 (t) REVERT: D 23 LEU cc_start: 0.9732 (tp) cc_final: 0.9427 (tp) REVERT: D 68 ARG cc_start: 0.9283 (ttm170) cc_final: 0.8979 (ttm170) REVERT: D 74 ASN cc_start: 0.9128 (m110) cc_final: 0.8767 (m-40) REVERT: D 112 GLN cc_start: 0.9269 (tp40) cc_final: 0.8380 (tp-100) REVERT: D 116 ASP cc_start: 0.9226 (m-30) cc_final: 0.8556 (m-30) REVERT: D 126 ASP cc_start: 0.9075 (t0) cc_final: 0.8548 (t70) REVERT: D 139 ASP cc_start: 0.8606 (p0) cc_final: 0.8213 (p0) REVERT: D 140 GLU cc_start: 0.8951 (mt-10) cc_final: 0.8332 (mp0) REVERT: D 171 GLU cc_start: 0.9213 (tm-30) cc_final: 0.8927 (tm-30) REVERT: E 11 ASN cc_start: 0.8835 (t0) cc_final: 0.8449 (t0) REVERT: E 12 TYR cc_start: 0.9195 (t80) cc_final: 0.8917 (t80) REVERT: E 34 TYR cc_start: 0.9278 (m-10) cc_final: 0.9077 (m-10) REVERT: E 44 ASP cc_start: 0.9114 (p0) cc_final: 0.8900 (p0) REVERT: E 57 GLU cc_start: 0.9077 (tp30) cc_final: 0.8755 (tp30) REVERT: E 112 GLN cc_start: 0.9184 (tp40) cc_final: 0.8560 (tp40) REVERT: E 116 ASP cc_start: 0.8903 (m-30) cc_final: 0.8516 (m-30) REVERT: E 125 THR cc_start: 0.9381 (m) cc_final: 0.8804 (p) REVERT: E 168 TYR cc_start: 0.8968 (t80) cc_final: 0.8585 (t80) REVERT: E 171 GLU cc_start: 0.8645 (OUTLIER) cc_final: 0.8331 (tm-30) REVERT: F 15 ASP cc_start: 0.9276 (p0) cc_final: 0.8699 (p0) REVERT: F 17 GLU cc_start: 0.8789 (tt0) cc_final: 0.8560 (tt0) REVERT: F 31 SER cc_start: 0.9542 (OUTLIER) cc_final: 0.9224 (m) REVERT: F 42 ASP cc_start: 0.9185 (t70) cc_final: 0.8821 (t70) REVERT: F 44 ASP cc_start: 0.7645 (p0) cc_final: 0.7014 (p0) REVERT: F 52 SER cc_start: 0.9352 (t) cc_final: 0.9099 (m) REVERT: F 67 GLU cc_start: 0.8975 (mt-10) cc_final: 0.8566 (mt-10) REVERT: F 79 ARG cc_start: 0.8920 (mmp80) cc_final: 0.8711 (mmp80) REVERT: F 112 GLN cc_start: 0.9255 (tp40) cc_final: 0.8519 (tp-100) REVERT: F 124 ARG cc_start: 0.8837 (mmm-85) cc_final: 0.8587 (mmm-85) REVERT: F 153 THR cc_start: 0.9009 (m) cc_final: 0.8702 (p) REVERT: F 170 PHE cc_start: 0.9233 (t80) cc_final: 0.8874 (t80) REVERT: G 37 LEU cc_start: 0.9248 (mt) cc_final: 0.8887 (tt) REVERT: G 53 HIS cc_start: 0.8886 (t-90) cc_final: 0.8332 (t-90) REVERT: G 60 GLU cc_start: 0.8884 (tm-30) cc_final: 0.8575 (tm-30) REVERT: G 64 GLU cc_start: 0.8804 (mt-10) cc_final: 0.8203 (mt-10) REVERT: G 68 ARG cc_start: 0.9191 (ttp-110) cc_final: 0.8849 (ttp-110) REVERT: G 73 GLN cc_start: 0.9060 (tp40) cc_final: 0.8753 (tm-30) REVERT: G 75 GLN cc_start: 0.9366 (mp-120) cc_final: 0.9060 (mm-40) REVERT: G 124 ARG cc_start: 0.9200 (mmp80) cc_final: 0.8895 (mmp80) REVERT: G 171 GLU cc_start: 0.9001 (tm-30) cc_final: 0.8659 (tm-30) REVERT: G 172 ARG cc_start: 0.9024 (mmp80) cc_final: 0.8540 (mmp80) REVERT: H 17 GLU cc_start: 0.8992 (tt0) cc_final: 0.8749 (tt0) REVERT: H 42 ASP cc_start: 0.9349 (t70) cc_final: 0.8878 (t0) REVERT: H 49 GLU cc_start: 0.8844 (tm-30) cc_final: 0.8556 (tm-30) REVERT: H 57 GLU cc_start: 0.8965 (mm-30) cc_final: 0.8657 (mt-10) REVERT: H 60 GLU cc_start: 0.9200 (tp30) cc_final: 0.8997 (mm-30) REVERT: H 67 GLU cc_start: 0.9070 (mm-30) cc_final: 0.8622 (mm-30) REVERT: H 74 ASN cc_start: 0.9060 (m-40) cc_final: 0.8727 (m-40) REVERT: H 112 GLN cc_start: 0.9198 (tp40) cc_final: 0.8778 (tp-100) REVERT: H 171 GLU cc_start: 0.9260 (tm-30) cc_final: 0.8913 (tm-30) REVERT: I 42 ASP cc_start: 0.9396 (t70) cc_final: 0.9049 (t0) REVERT: I 52 SER cc_start: 0.9406 (OUTLIER) cc_final: 0.9198 (t) REVERT: I 60 GLU cc_start: 0.9189 (mm-30) cc_final: 0.8794 (mm-30) REVERT: I 61 GLU cc_start: 0.9260 (mt-10) cc_final: 0.9011 (tm-30) REVERT: I 64 GLU cc_start: 0.9421 (mm-30) cc_final: 0.8965 (mp0) REVERT: I 98 ASP cc_start: 0.9324 (OUTLIER) cc_final: 0.9005 (t0) REVERT: I 104 MET cc_start: 0.8891 (ttm) cc_final: 0.8465 (ttm) REVERT: I 112 GLN cc_start: 0.9406 (tp40) cc_final: 0.8868 (tp-100) REVERT: I 136 HIS cc_start: 0.8743 (p-80) cc_final: 0.8411 (p-80) REVERT: J 7 GLN cc_start: 0.9242 (OUTLIER) cc_final: 0.8797 (pm20) REVERT: J 68 ARG cc_start: 0.9484 (ttm170) cc_final: 0.8859 (ttm170) REVERT: J 73 GLN cc_start: 0.8999 (OUTLIER) cc_final: 0.8792 (tp40) REVERT: J 109 LYS cc_start: 0.9402 (OUTLIER) cc_final: 0.9118 (ptpp) REVERT: J 112 GLN cc_start: 0.9093 (tp40) cc_final: 0.8855 (tp40) REVERT: J 136 HIS cc_start: 0.8878 (OUTLIER) cc_final: 0.8277 (p90) REVERT: K 7 GLN cc_start: 0.8419 (OUTLIER) cc_final: 0.8044 (pm20) REVERT: K 42 ASP cc_start: 0.9502 (t70) cc_final: 0.8886 (t70) REVERT: K 45 ASP cc_start: 0.8735 (m-30) cc_final: 0.8091 (m-30) REVERT: K 56 ARG cc_start: 0.9040 (ttm-80) cc_final: 0.8442 (ttm-80) REVERT: K 71 LYS cc_start: 0.9450 (ttpt) cc_final: 0.9069 (tptt) REVERT: K 72 MET cc_start: 0.9653 (tmm) cc_final: 0.9372 (ppp) REVERT: K 74 ASN cc_start: 0.9248 (m-40) cc_final: 0.8882 (m-40) REVERT: K 83 GLN cc_start: 0.8960 (mm110) cc_final: 0.8695 (mm110) REVERT: K 104 MET cc_start: 0.9080 (mmm) cc_final: 0.8622 (tpp) REVERT: L 29 GLN cc_start: 0.9456 (tt0) cc_final: 0.8962 (tm-30) REVERT: L 52 SER cc_start: 0.9541 (t) cc_final: 0.9217 (m) REVERT: L 53 HIS cc_start: 0.9079 (t-90) cc_final: 0.8060 (t-90) REVERT: L 57 GLU cc_start: 0.9136 (mm-30) cc_final: 0.8873 (mm-30) REVERT: L 64 GLU cc_start: 0.9305 (mt-10) cc_final: 0.8714 (tm-30) REVERT: L 67 GLU cc_start: 0.9224 (tm-30) cc_final: 0.8734 (tm-30) REVERT: L 68 ARG cc_start: 0.9124 (ttp-170) cc_final: 0.7882 (ttp-170) REVERT: L 74 ASN cc_start: 0.9297 (m-40) cc_final: 0.9021 (m-40) REVERT: L 107 GLU cc_start: 0.9277 (mm-30) cc_final: 0.8674 (mm-30) REVERT: L 112 GLN cc_start: 0.9188 (tp40) cc_final: 0.8430 (tp40) REVERT: L 116 ASP cc_start: 0.8724 (m-30) cc_final: 0.8180 (m-30) REVERT: L 126 ASP cc_start: 0.8964 (t0) cc_final: 0.8639 (t70) REVERT: L 132 PHE cc_start: 0.9406 (t80) cc_final: 0.9190 (t80) REVERT: L 136 HIS cc_start: 0.9166 (m-70) cc_final: 0.8928 (m90) REVERT: L 143 LYS cc_start: 0.9577 (mtpt) cc_final: 0.9178 (mtmm) REVERT: L 170 PHE cc_start: 0.9529 (t80) cc_final: 0.9264 (t80) REVERT: L 172 ARG cc_start: 0.9225 (mmp-170) cc_final: 0.9002 (mmp80) REVERT: M 11 ASN cc_start: 0.8835 (t0) cc_final: 0.8542 (t0) REVERT: M 46 VAL cc_start: 0.9346 (t) cc_final: 0.9138 (m) REVERT: M 52 SER cc_start: 0.9339 (t) cc_final: 0.9080 (m) REVERT: M 53 HIS cc_start: 0.8558 (t-90) cc_final: 0.7457 (t-90) REVERT: M 56 ARG cc_start: 0.9212 (tpp80) cc_final: 0.8751 (ttm-80) REVERT: M 57 GLU cc_start: 0.8962 (mm-30) cc_final: 0.8388 (mm-30) REVERT: M 63 ARG cc_start: 0.8934 (ttm-80) cc_final: 0.8682 (ttm-80) REVERT: M 68 ARG cc_start: 0.9032 (ttm170) cc_final: 0.8592 (ttp80) REVERT: M 176 LYS cc_start: 0.8739 (OUTLIER) cc_final: 0.8470 (pttm) REVERT: N 29 GLN cc_start: 0.9229 (tp40) cc_final: 0.8857 (mm110) REVERT: N 42 ASP cc_start: 0.9066 (t70) cc_final: 0.8215 (t70) REVERT: N 53 HIS cc_start: 0.9123 (t-170) cc_final: 0.8307 (t70) REVERT: N 57 GLU cc_start: 0.9192 (mm-30) cc_final: 0.8535 (mm-30) REVERT: N 68 ARG cc_start: 0.9227 (mtm-85) cc_final: 0.8795 (mtm-85) REVERT: N 74 ASN cc_start: 0.8969 (m-40) cc_final: 0.8344 (m-40) REVERT: N 112 GLN cc_start: 0.9019 (tp40) cc_final: 0.8499 (tp40) REVERT: N 116 ASP cc_start: 0.9200 (m-30) cc_final: 0.8795 (m-30) REVERT: N 126 ASP cc_start: 0.9006 (t0) cc_final: 0.8628 (t0) REVERT: N 131 ASP cc_start: 0.8947 (t70) cc_final: 0.8724 (t0) REVERT: N 140 GLU cc_start: 0.8821 (mp0) cc_final: 0.8549 (mp0) REVERT: N 142 VAL cc_start: 0.9536 (t) cc_final: 0.9134 (p) REVERT: N 148 MET cc_start: 0.9425 (ttp) cc_final: 0.9155 (ttp) REVERT: O 15 ASP cc_start: 0.9418 (p0) cc_final: 0.8600 (p0) REVERT: O 39 PHE cc_start: 0.9100 (m-10) cc_final: 0.8758 (m-10) REVERT: O 42 ASP cc_start: 0.9401 (t0) cc_final: 0.8871 (t70) REVERT: O 44 ASP cc_start: 0.8638 (p0) cc_final: 0.7750 (p0) REVERT: O 53 HIS cc_start: 0.8791 (t70) cc_final: 0.7691 (t-90) REVERT: O 57 GLU cc_start: 0.9165 (mm-30) cc_final: 0.8516 (mm-30) REVERT: O 64 GLU cc_start: 0.9256 (mt-10) cc_final: 0.8960 (mm-30) REVERT: O 68 ARG cc_start: 0.9282 (ttm-80) cc_final: 0.8896 (ttm110) REVERT: O 74 ASN cc_start: 0.9237 (m-40) cc_final: 0.8918 (t0) REVERT: O 124 ARG cc_start: 0.9038 (mmm-85) cc_final: 0.8824 (mtt90) REVERT: O 126 ASP cc_start: 0.9024 (t0) cc_final: 0.8716 (t0) REVERT: O 148 MET cc_start: 0.9289 (ttm) cc_final: 0.8983 (ttm) REVERT: O 172 ARG cc_start: 0.9293 (mmp80) cc_final: 0.8995 (mmp80) REVERT: P 42 ASP cc_start: 0.9036 (t70) cc_final: 0.8647 (t70) REVERT: P 53 HIS cc_start: 0.9131 (t-170) cc_final: 0.8269 (t-90) REVERT: P 57 GLU cc_start: 0.9067 (mm-30) cc_final: 0.8675 (mp0) REVERT: P 61 GLU cc_start: 0.9467 (mm-30) cc_final: 0.9183 (mm-30) REVERT: P 64 GLU cc_start: 0.9487 (tp30) cc_final: 0.8913 (tm-30) REVERT: P 104 MET cc_start: 0.9320 (tpp) cc_final: 0.9106 (tpp) REVERT: P 124 ARG cc_start: 0.9357 (mmt-90) cc_final: 0.9125 (mmt-90) REVERT: P 135 THR cc_start: 0.8726 (t) cc_final: 0.8290 (p) REVERT: P 139 ASP cc_start: 0.8911 (t70) cc_final: 0.8543 (p0) REVERT: P 148 MET cc_start: 0.9062 (ttm) cc_final: 0.8540 (ttm) REVERT: Q 29 GLN cc_start: 0.8864 (tp40) cc_final: 0.8655 (tp40) REVERT: Q 53 HIS cc_start: 0.9067 (t-170) cc_final: 0.8230 (t-90) REVERT: Q 57 GLU cc_start: 0.9291 (mm-30) cc_final: 0.8955 (mm-30) REVERT: Q 63 ARG cc_start: 0.9028 (ttm-80) cc_final: 0.8512 (ttp80) REVERT: Q 64 GLU cc_start: 0.9250 (mm-30) cc_final: 0.8924 (mm-30) REVERT: Q 67 GLU cc_start: 0.9147 (mt-10) cc_final: 0.8684 (mt-10) REVERT: Q 68 ARG cc_start: 0.8934 (ttm170) cc_final: 0.8496 (ttm110) REVERT: Q 112 GLN cc_start: 0.9130 (tp40) cc_final: 0.8810 (tp40) REVERT: Q 124 ARG cc_start: 0.9058 (mmm160) cc_final: 0.8732 (mmm160) REVERT: Q 126 ASP cc_start: 0.9015 (t0) cc_final: 0.8634 (t70) REVERT: Q 171 GLU cc_start: 0.8971 (tm-30) cc_final: 0.8658 (tm-30) REVERT: Q 172 ARG cc_start: 0.9249 (mmp80) cc_final: 0.8838 (mmp80) REVERT: R 42 ASP cc_start: 0.9447 (t0) cc_final: 0.8871 (t0) REVERT: R 49 GLU cc_start: 0.9079 (tm-30) cc_final: 0.8665 (tm-30) REVERT: R 53 HIS cc_start: 0.9035 (OUTLIER) cc_final: 0.8719 (m90) REVERT: R 68 ARG cc_start: 0.9234 (mtm-85) cc_final: 0.8984 (mtm-85) REVERT: R 126 ASP cc_start: 0.9076 (t0) cc_final: 0.8490 (t0) REVERT: S 42 ASP cc_start: 0.9451 (t0) cc_final: 0.8547 (t0) REVERT: S 49 GLU cc_start: 0.9016 (tp30) cc_final: 0.8703 (tm-30) REVERT: S 52 SER cc_start: 0.9591 (t) cc_final: 0.9328 (t) REVERT: S 68 ARG cc_start: 0.9204 (ptp-110) cc_final: 0.8766 (ptp90) REVERT: S 74 ASN cc_start: 0.9329 (m-40) cc_final: 0.9016 (m110) REVERT: S 126 ASP cc_start: 0.8969 (t0) cc_final: 0.8440 (t0) REVERT: S 136 HIS cc_start: 0.8987 (OUTLIER) cc_final: 0.8598 (p-80) REVERT: S 140 GLU cc_start: 0.9292 (mm-30) cc_final: 0.9066 (mm-30) REVERT: S 142 VAL cc_start: 0.9247 (p) cc_final: 0.9026 (p) REVERT: S 143 LYS cc_start: 0.9378 (mtmm) cc_final: 0.8996 (mtmm) REVERT: S 148 MET cc_start: 0.8858 (ttm) cc_final: 0.8397 (ttp) REVERT: T 7 GLN cc_start: 0.7556 (pm20) cc_final: 0.7040 (pm20) REVERT: T 53 HIS cc_start: 0.9070 (t70) cc_final: 0.8788 (t-90) REVERT: T 68 ARG cc_start: 0.9370 (ttp-170) cc_final: 0.8230 (ttp-170) REVERT: T 74 ASN cc_start: 0.9054 (m-40) cc_final: 0.8436 (m-40) REVERT: T 135 THR cc_start: 0.9077 (t) cc_final: 0.8805 (p) REVERT: T 136 HIS cc_start: 0.8702 (OUTLIER) cc_final: 0.7963 (p-80) REVERT: T 148 MET cc_start: 0.9210 (mtt) cc_final: 0.8591 (mtt) REVERT: T 170 PHE cc_start: 0.9013 (t80) cc_final: 0.8793 (t80) REVERT: U 15 ASP cc_start: 0.9438 (m-30) cc_final: 0.8997 (t0) REVERT: U 29 GLN cc_start: 0.9134 (tp40) cc_final: 0.8904 (tp40) REVERT: U 42 ASP cc_start: 0.9030 (t0) cc_final: 0.8457 (t0) REVERT: U 48 LEU cc_start: 0.9216 (OUTLIER) cc_final: 0.8726 (mp) REVERT: U 64 GLU cc_start: 0.8337 (tp30) cc_final: 0.7500 (tm-30) REVERT: U 112 GLN cc_start: 0.9342 (tp40) cc_final: 0.8961 (tp40) REVERT: U 126 ASP cc_start: 0.8953 (t0) cc_final: 0.8719 (t70) REVERT: U 136 HIS cc_start: 0.8699 (OUTLIER) cc_final: 0.7785 (p-80) REVERT: U 148 MET cc_start: 0.9361 (ttm) cc_final: 0.9099 (ttt) REVERT: U 171 GLU cc_start: 0.9398 (tm-30) cc_final: 0.9025 (tm-30) REVERT: U 172 ARG cc_start: 0.9104 (OUTLIER) cc_final: 0.8476 (tpm-80) REVERT: V 42 ASP cc_start: 0.9212 (t70) cc_final: 0.8788 (t0) REVERT: V 53 HIS cc_start: 0.8815 (t-90) cc_final: 0.7979 (t-90) REVERT: V 56 ARG cc_start: 0.8665 (tpp80) cc_final: 0.8387 (tpp80) REVERT: V 57 GLU cc_start: 0.8861 (mm-30) cc_final: 0.8302 (mm-30) REVERT: V 63 ARG cc_start: 0.8987 (ttp80) cc_final: 0.8784 (ttm110) REVERT: V 64 GLU cc_start: 0.9267 (pt0) cc_final: 0.8897 (pt0) REVERT: V 111 ASN cc_start: 0.9096 (t0) cc_final: 0.8852 (t0) REVERT: V 124 ARG cc_start: 0.9426 (mmp80) cc_final: 0.9219 (mmp80) REVERT: V 125 THR cc_start: 0.9491 (m) cc_final: 0.9193 (p) REVERT: V 172 ARG cc_start: 0.9185 (mmm160) cc_final: 0.8971 (mmm160) REVERT: W 41 PHE cc_start: 0.9284 (m-80) cc_final: 0.8969 (m-10) REVERT: W 61 GLU cc_start: 0.9145 (mm-30) cc_final: 0.8794 (tm-30) REVERT: W 112 GLN cc_start: 0.9297 (tp40) cc_final: 0.8865 (tp40) REVERT: W 126 ASP cc_start: 0.9261 (t0) cc_final: 0.8606 (t70) REVERT: W 136 HIS cc_start: 0.8664 (OUTLIER) cc_final: 0.7979 (p-80) REVERT: W 143 LYS cc_start: 0.9346 (mtmm) cc_final: 0.8960 (mtmm) REVERT: W 150 ASP cc_start: 0.9201 (t0) cc_final: 0.8876 (t70) REVERT: X 12 TYR cc_start: 0.9143 (t80) cc_final: 0.8574 (t80) REVERT: X 40 TYR cc_start: 0.8839 (t80) cc_final: 0.8581 (t80) REVERT: X 41 PHE cc_start: 0.9438 (m-10) cc_final: 0.9116 (m-10) REVERT: X 53 HIS cc_start: 0.9136 (t-90) cc_final: 0.8770 (t70) REVERT: X 57 GLU cc_start: 0.8956 (mm-30) cc_final: 0.8735 (mm-30) REVERT: X 64 GLU cc_start: 0.9522 (mm-30) cc_final: 0.9130 (tm-30) REVERT: X 68 ARG cc_start: 0.9380 (ttp-170) cc_final: 0.9054 (ttp-170) REVERT: X 74 ASN cc_start: 0.9184 (m-40) cc_final: 0.8738 (m-40) REVERT: X 124 ARG cc_start: 0.9365 (mmt-90) cc_final: 0.9019 (mmt-90) REVERT: X 126 ASP cc_start: 0.8772 (t0) cc_final: 0.8419 (t0) REVERT: X 136 HIS cc_start: 0.8673 (p-80) cc_final: 0.8472 (p-80) REVERT: X 172 ARG cc_start: 0.9242 (tpp-160) cc_final: 0.8960 (tpp80) outliers start: 118 outliers final: 92 residues processed: 1162 average time/residue: 0.2307 time to fit residues: 413.9314 Evaluate side-chains 1120 residues out of total 3480 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 111 poor density : 1009 time to evaluate : 1.179 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 11 ASN Chi-restraints excluded: chain A residue 27 TYR Chi-restraints excluded: chain A residue 138 LEU Chi-restraints excluded: chain B residue 16 VAL Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain B residue 31 SER Chi-restraints excluded: chain B residue 37 LEU Chi-restraints excluded: chain B residue 58 LEU Chi-restraints excluded: chain B residue 87 LYS Chi-restraints excluded: chain B residue 136 HIS Chi-restraints excluded: chain B residue 173 LEU Chi-restraints excluded: chain B residue 176 LYS Chi-restraints excluded: chain C residue 31 SER Chi-restraints excluded: chain C residue 98 ASP Chi-restraints excluded: chain C residue 176 LYS Chi-restraints excluded: chain D residue 21 ASN Chi-restraints excluded: chain D residue 58 LEU Chi-restraints excluded: chain D residue 136 HIS Chi-restraints excluded: chain E residue 31 SER Chi-restraints excluded: chain E residue 58 LEU Chi-restraints excluded: chain E residue 171 GLU Chi-restraints excluded: chain E residue 174 THR Chi-restraints excluded: chain F residue 31 SER Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 92 GLU Chi-restraints excluded: chain G residue 22 SER Chi-restraints excluded: chain G residue 150 ASP Chi-restraints excluded: chain H residue 22 SER Chi-restraints excluded: chain H residue 26 LEU Chi-restraints excluded: chain H residue 31 SER Chi-restraints excluded: chain H residue 136 HIS Chi-restraints excluded: chain H residue 145 ILE Chi-restraints excluded: chain H residue 176 LYS Chi-restraints excluded: chain I residue 23 LEU Chi-restraints excluded: chain I residue 45 ASP Chi-restraints excluded: chain I residue 52 SER Chi-restraints excluded: chain I residue 58 LEU Chi-restraints excluded: chain I residue 81 LEU Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 131 ASP Chi-restraints excluded: chain J residue 7 GLN Chi-restraints excluded: chain J residue 58 LEU Chi-restraints excluded: chain J residue 63 ARG Chi-restraints excluded: chain J residue 73 GLN Chi-restraints excluded: chain J residue 81 LEU Chi-restraints excluded: chain J residue 109 LYS Chi-restraints excluded: chain J residue 131 ASP Chi-restraints excluded: chain J residue 136 HIS Chi-restraints excluded: chain K residue 7 GLN Chi-restraints excluded: chain K residue 11 ASN Chi-restraints excluded: chain K residue 27 TYR Chi-restraints excluded: chain K residue 31 SER Chi-restraints excluded: chain K residue 131 ASP Chi-restraints excluded: chain K residue 150 ASP Chi-restraints excluded: chain L residue 26 LEU Chi-restraints excluded: chain L residue 91 ASP Chi-restraints excluded: chain L residue 176 LYS Chi-restraints excluded: chain M residue 14 THR Chi-restraints excluded: chain M residue 26 LEU Chi-restraints excluded: chain M residue 31 SER Chi-restraints excluded: chain M residue 58 LEU Chi-restraints excluded: chain M residue 136 HIS Chi-restraints excluded: chain M residue 176 LYS Chi-restraints excluded: chain N residue 31 SER Chi-restraints excluded: chain N residue 64 GLU Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain O residue 58 LEU Chi-restraints excluded: chain O residue 131 ASP Chi-restraints excluded: chain O residue 175 LEU Chi-restraints excluded: chain P residue 6 SER Chi-restraints excluded: chain P residue 16 VAL Chi-restraints excluded: chain P residue 52 SER Chi-restraints excluded: chain P residue 58 LEU Chi-restraints excluded: chain P residue 136 HIS Chi-restraints excluded: chain P residue 144 LEU Chi-restraints excluded: chain P residue 176 LYS Chi-restraints excluded: chain Q residue 31 SER Chi-restraints excluded: chain Q residue 58 LEU Chi-restraints excluded: chain Q residue 84 ASP Chi-restraints excluded: chain Q residue 87 LYS Chi-restraints excluded: chain R residue 16 VAL Chi-restraints excluded: chain R residue 23 LEU Chi-restraints excluded: chain R residue 31 SER Chi-restraints excluded: chain R residue 53 HIS Chi-restraints excluded: chain R residue 58 LEU Chi-restraints excluded: chain R residue 87 LYS Chi-restraints excluded: chain S residue 6 SER Chi-restraints excluded: chain S residue 58 LEU Chi-restraints excluded: chain S residue 116 ASP Chi-restraints excluded: chain S residue 136 HIS Chi-restraints excluded: chain S residue 145 ILE Chi-restraints excluded: chain S residue 152 LEU Chi-restraints excluded: chain T residue 61 GLU Chi-restraints excluded: chain T residue 136 HIS Chi-restraints excluded: chain U residue 23 LEU Chi-restraints excluded: chain U residue 24 VAL Chi-restraints excluded: chain U residue 48 LEU Chi-restraints excluded: chain U residue 136 HIS Chi-restraints excluded: chain U residue 145 ILE Chi-restraints excluded: chain U residue 172 ARG Chi-restraints excluded: chain V residue 22 SER Chi-restraints excluded: chain V residue 58 LEU Chi-restraints excluded: chain V residue 98 ASP Chi-restraints excluded: chain V residue 153 THR Chi-restraints excluded: chain W residue 58 LEU Chi-restraints excluded: chain W residue 136 HIS Chi-restraints excluded: chain W residue 144 LEU Chi-restraints excluded: chain X residue 8 ILE Chi-restraints excluded: chain X residue 11 ASN Chi-restraints excluded: chain X residue 16 VAL Chi-restraints excluded: chain X residue 87 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 357 optimal weight: 5.9990 chunk 294 optimal weight: 5.9990 chunk 40 optimal weight: 3.9990 chunk 383 optimal weight: 6.9990 chunk 142 optimal weight: 3.9990 chunk 364 optimal weight: 0.6980 chunk 116 optimal weight: 5.9990 chunk 22 optimal weight: 3.9990 chunk 258 optimal weight: 2.9990 chunk 56 optimal weight: 5.9990 chunk 74 optimal weight: 0.9990 overall best weight: 2.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 11 ASN ** K 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 75 GLN O 111 ASN ** P 10 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 111 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 74 ASN ** T 75 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 21 ASN V 53 HIS W 75 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3263 r_free = 0.3263 target = 0.064409 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3087 r_free = 0.3087 target = 0.056740 restraints weight = 118512.972| |-----------------------------------------------------------------------------| r_work (start): 0.3092 rms_B_bonded: 4.22 r_work: 0.2924 rms_B_bonded: 4.82 restraints_weight: 0.5000 r_work (final): 0.2924 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8685 moved from start: 0.6114 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 33816 Z= 0.180 Angle : 0.790 16.632 45480 Z= 0.406 Chirality : 0.044 0.304 4872 Planarity : 0.005 0.087 5952 Dihedral : 5.417 57.177 4564 Min Nonbonded Distance : 2.320 Molprobity Statistics. All-atom Clashscore : 17.37 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.31 % Favored : 96.62 % Rotamer: Outliers : 3.36 % Allowed : 29.08 % Favored : 67.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.32 (0.13), residues: 4080 helix: 1.63 (0.09), residues: 3240 sheet: None (None), residues: 0 loop : -2.16 (0.19), residues: 840 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.018 0.001 ARG R 79 TYR 0.071 0.003 TYR C 34 PHE 0.035 0.002 PHE W 170 TRP 0.008 0.001 TRP K 93 HIS 0.018 0.001 HIS F 136 Details of bonding type rmsd covalent geometry : bond 0.00408 (33816) covalent geometry : angle 0.79016 (45480) hydrogen bonds : bond 0.04023 ( 2679) hydrogen bonds : angle 4.46459 ( 8037) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8952.43 seconds wall clock time: 154 minutes 34.15 seconds (9274.15 seconds total)