Starting phenix.real_space_refine
on Fri Aug 22 17:09:52 2025 by dcliebschner
===============================================================================

Processing files:
-------------------------------------------------------------------------------

  Found model, /net/cci-nas-00/data/ceres_data/8gdz_29951/08_2025/8gdz_29951.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/8gdz_29951/08_2025/8gdz_29951.map

Processing PHIL parameters:
-------------------------------------------------------------------------------

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=3.5
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    model {
      file = "/net/cci-nas-00/data/ceres_data/8gdz_29951/08_2025/8gdz_29951.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/8gdz_29951/08_2025/8gdz_29951.cif"
    real_map_files = "/net/cci-nas-00/data/ceres_data/8gdz_29951/08_2025/8gdz_29951.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/8gdz_29951/08_2025/8gdz_29951.map"
  }
  resolution = 3.5
  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=  -0.001 sd=   0.033
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      37      5.16       5
     C    4079      2.51       5
     N    1102      2.21       5
     O    1102      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 1 residue(s): 0.00s

  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: 6320
  Number of models: 1
  Model: ""
    Number of chains: 5
    Chain: "A"
      Number of atoms: 1644
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 232, 1644
          Classifications: {'peptide': 232}
          Modifications used: {'COO': 1}
          Incomplete info: {'truncation_to_alanine': 80}
          Link IDs: {'PTRANS': 6, 'TRANS': 225}
          Chain breaks: 3
          Unresolved chain link angles: 2
          Unresolved non-hydrogen bonds: 292
          Unresolved non-hydrogen angles: 353
          Unresolved non-hydrogen dihedrals: 235
          Unresolved non-hydrogen chiralities: 9
          Planarities with less than four sites: {'ARG:plan': 10, 'ASN:plan1': 5, 'GLU:plan': 18, 'GLN:plan1': 4, 'ASP:plan': 11, 'PHE:plan': 1}
          Unresolved non-hydrogen planarities: 192
    Chain: "B"
      Number of atoms: 2308
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 333, 2308
          Classifications: {'peptide': 333}
          Modifications used: {'COO': 1}
          Incomplete info: {'truncation_to_alanine': 80}
          Link IDs: {'PTRANS': 5, 'TRANS': 327}
          Chain breaks: 1
          Unresolved non-hydrogen bonds: 253
          Unresolved non-hydrogen angles: 316
          Unresolved non-hydrogen dihedrals: 192
          Unresolved non-hydrogen chiralities: 16
          Planarities with less than four sites: {'ASP:plan': 19, 'GLN:plan1': 5, 'ARG:plan': 10, 'GLU:plan': 5, 'ASN:plan1': 6, 'HIS:plan': 1}
          Unresolved non-hydrogen planarities: 170
    Chain: "G"
      Number of atoms: 336
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 53, 336
          Classifications: {'peptide': 53}
          Incomplete info: {'truncation_to_alanine': 21}
          Link IDs: {'PTRANS': 4, 'TRANS': 48}
          Unresolved non-hydrogen bonds: 74
          Unresolved non-hydrogen angles: 87
          Unresolved non-hydrogen dihedrals: 61
          Unresolved non-hydrogen chiralities: 3
          Planarities with less than four sites: {'GLN:plan1': 1, 'ARG:plan': 2, 'GLU:plan': 5, 'ASP:plan': 2}
          Unresolved non-hydrogen planarities: 40
    Chain: "R"
      Number of atoms: 2017
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 286, 2017
          Classifications: {'peptide': 286}
          Incomplete info: {'truncation_to_alanine': 84}
          Link IDs: {'PTRANS': 7, 'TRANS': 278}
          Chain breaks: 1
          Unresolved chain link angles: 1
          Unresolved non-hydrogen bonds: 295
          Unresolved non-hydrogen angles: 368
          Unresolved non-hydrogen dihedrals: 236
          Unresolved non-hydrogen chiralities: 30
          Planarities with less than four sites: {'ASP:plan': 6, 'GLU:plan': 10, 'TRP:plan': 1, 'PHE:plan': 1, 'GLN:plan1': 7, 'ASN:plan1': 3, 'ARG:plan': 5, 'HIS:plan': 2}
          Unresolved non-hydrogen planarities: 145
    Chain: "R"
      Number of atoms: 15
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 1, 15
          Unusual residues: {'G1I': 1}
          Classifications: {'undetermined': 1}
  Time building chain proxies: 1.11, per 1000 atoms: 0.18
  Number of scatterers: 6320
  At special positions: 0
  Unit cell: (68.9, 97.52, 129.32, 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      37     16.00
     O    1102      8.00
     N    1102      7.00
     C    4079      6.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=2, symmetry=0
    Simple disulfide: pdb=" SG  CYS R 106 " - pdb=" SG  CYS R 191 " distance=2.03
    Simple disulfide: pdb=" SG  CYS R 184 " - pdb=" SG  CYS R 190 " distance=2.03

  Automatic linking
    Parameters for automatic linking
      Linking & cutoffs
        Metal                : Auto  - 3.00
        Amino acid           : True  - 1.90
        Carbohydrate         : True  - 1.99
        Ligands              : True  - 1.99
        Small molecules      : False - 1.98
        Amino acid - RNA/DNA : False
      
  Number of custom bonds: simple=0, symmetry=0
  Time building additional restraints: 0.48
  Conformation dependent library (CDL) restraints added in 360.8 milliseconds
  
  Enol-peptide restraints added in 953.7 nanoseconds
  

  1772 Ramachandran restraints generated.
    886 Oldfield, 0 Emsley, 886 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  1714

  Finding SS restraints...
    Secondary structure from input PDB file:
      27 helices and 8 sheets defined
      49.6% alpha, 16.5% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 0.16
  Creating SS restraints...
    Processing helix  chain 'A' and resid 13 through 40
      removed outlier: 4.412A  pdb=" N   LYS A  17 " --> pdb=" O   ARG A  13 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 48 through 51
    Processing helix  chain 'A' and resid 52 through 61
    Processing helix  chain 'A' and resid 233 through 239
      removed outlier: 3.541A  pdb=" N   GLN A 236 " --> pdb=" O   LYS A 233 " (cutoff:3.500A)
      removed outlier: 3.587A  pdb=" N   ASN A 239 " --> pdb=" O   GLN A 236 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 264 through 278
    Processing helix  chain 'A' and resid 293 through 303
    Processing helix  chain 'A' and resid 307 through 312
      removed outlier: 3.507A  pdb=" N   TYR A 311 " --> pdb=" O   LYS A 307 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 313 through 316
    Processing helix  chain 'A' and resid 331 through 352
      removed outlier: 3.587A  pdb=" N   PHE A 345 " --> pdb=" O   ILE A 341 " (cutoff:3.500A)
      removed outlier: 3.517A  pdb=" N   ALA A 351 " --> pdb=" O   ARG A 347 " (cutoff:3.500A)
      removed outlier: 4.542A  pdb=" N   SER A 352 " --> pdb=" O   ILE A 348 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 370 through 391
    Processing helix  chain 'B' and resid 5 through 26
      removed outlier: 3.560A  pdb=" N   GLU B  10 " --> pdb=" O   GLN B   6 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 29 through 34
      removed outlier: 3.637A  pdb=" N   ILE B  33 " --> pdb=" O   THR B  29 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 35 through 37
      No H-bonds generated for 'chain 'B' and resid 35 through 37'
    Processing helix  chain 'B' and resid 280 through 282
      No H-bonds generated for 'chain 'B' and resid 280 through 282'
    Processing helix  chain 'G' and resid 11 through 23
      removed outlier: 3.748A  pdb=" N   GLN G  18 " --> pdb=" O   LYS G  14 " (cutoff:3.500A)
    Processing helix  chain 'G' and resid 29 through 45
    Processing helix  chain 'G' and resid 46 through 48
      No H-bonds generated for 'chain 'G' and resid 46 through 48'
    Processing helix  chain 'R' and resid 30 through 61
      removed outlier: 3.535A  pdb=" N   PHE R  61 " --> pdb=" O   ALA R  57 " (cutoff:3.500A)
    Processing helix  chain 'R' and resid 66 through 97
      removed outlier: 4.274A  pdb=" N   PHE R  71 " --> pdb=" O   VAL R  67 " (cutoff:3.500A)
      removed outlier: 3.683A  pdb=" N   ILE R  72 " --> pdb=" O   THR R  68 " (cutoff:3.500A)
      removed outlier: 4.250A  pdb=" N   VAL R  87 " --> pdb=" O   GLY R  83 " (cutoff:3.500A)
      Proline residue:  R  88  - end of helix
    Processing helix  chain 'R' and resid 102 through 137
    Processing helix  chain 'R' and resid 140 through 145
      removed outlier: 3.647A  pdb=" N   LEU R 145 " --> pdb=" O   TYR R 141 " (cutoff:3.500A)
    Processing helix  chain 'R' and resid 146 through 171
      removed outlier: 3.503A  pdb=" N   SER R 161 " --> pdb=" O   VAL R 157 " (cutoff:3.500A)
      removed outlier: 3.506A  pdb=" N   THR R 164 " --> pdb=" O   VAL R 160 " (cutoff:3.500A)
      removed outlier: 3.686A  pdb=" N   LEU R 167 " --> pdb=" O   LEU R 163 " (cutoff:3.500A)
      Proline residue:  R 168  - end of helix
    Processing helix  chain 'R' and resid 178 through 187
      removed outlier: 4.037A  pdb=" N   ALA R 186 " --> pdb=" O   ILE R 182 " (cutoff:3.500A)
      removed outlier: 3.968A  pdb=" N   GLU R 187 " --> pdb=" O   ASN R 183 " (cutoff:3.500A)
    Processing helix  chain 'R' and resid 196 through 238
      removed outlier: 5.059A  pdb=" N   VAL R 210 " --> pdb=" O   VAL R 206 " (cutoff:3.500A)
      Proline residue:  R 211  - end of helix
    Processing helix  chain 'R' and resid 269 through 299
      removed outlier: 3.930A  pdb=" N   THR R 281 " --> pdb=" O   ILE R 277 " (cutoff:3.500A)
      removed outlier: 3.825A  pdb=" N   PHE R 282 " --> pdb=" O   ILE R 278 " (cutoff:3.500A)
      removed outlier: 4.032A  pdb=" N   CYS R 285 " --> pdb=" O   THR R 281 " (cutoff:3.500A)
      Proline residue:  R 288  - end of helix
    Processing helix  chain 'R' and resid 304 through 327
      removed outlier: 3.791A  pdb=" N   TYR R 308 " --> pdb=" O   ARG R 304 " (cutoff:3.500A)
      removed outlier: 4.217A  pdb=" N   SER R 319 " --> pdb=" O   GLY R 315 " (cutoff:3.500A)
      removed outlier: 4.679A  pdb=" N   GLY R 320 " --> pdb=" O   TYR R 316 " (cutoff:3.500A)
      removed outlier: 4.177A  pdb=" N   PHE R 321 " --> pdb=" O   VAL R 317 " (cutoff:3.500A)
      removed outlier: 3.636A  pdb=" N   ASN R 322 " --> pdb=" O   ASN R 318 " (cutoff:3.500A)
      Proline residue:  R 323  - end of helix
    Processing helix  chain 'R' and resid 329 through 340
    Processing sheet with id=AA1, first strand: chain 'A' and resid 208 through 214
      removed outlier: 7.002A  pdb=" N   ARG A  42 " --> pdb=" O   ALA A 243 " (cutoff:3.500A)
      removed outlier: 8.013A  pdb=" N   ILE A 245 " --> pdb=" O   ARG A  42 " (cutoff:3.500A)
      removed outlier: 6.417A  pdb=" N   LEU A  44 " --> pdb=" O   ILE A 245 " (cutoff:3.500A)
      removed outlier: 7.635A  pdb=" N   VAL A 247 " --> pdb=" O   LEU A  44 " (cutoff:3.500A)
      removed outlier: 6.012A  pdb=" N   ILE A 244 " --> pdb=" O   ILE A 288 " (cutoff:3.500A)
      removed outlier: 7.193A  pdb=" N   PHE A 290 " --> pdb=" O   ILE A 244 " (cutoff:3.500A)
      removed outlier: 6.187A  pdb=" N   PHE A 246 " --> pdb=" O   PHE A 290 " (cutoff:3.500A)
      removed outlier: 6.684A  pdb=" N   ASN A 292 " --> pdb=" O   PHE A 246 " (cutoff:3.500A)
      removed outlier: 6.178A  pdb=" N   VAL A 248 " --> pdb=" O   ASN A 292 " (cutoff:3.500A)
    Processing sheet with id=AA2, first strand: chain 'B' and resid 46 through 51
      removed outlier: 6.238A  pdb=" N   THR B  47 " --> pdb=" O   ASN B 340 " (cutoff:3.500A)
      removed outlier: 7.224A  pdb=" N   ASN B 340 " --> pdb=" O   THR B  47 " (cutoff:3.500A)
      removed outlier: 3.684A  pdb=" N   ARG B  49 " --> pdb=" O   ILE B 338 " (cutoff:3.500A)
      removed outlier: 6.932A  pdb=" N   ALA B 328 " --> pdb=" O   LEU B 318 " (cutoff:3.500A)
      removed outlier: 4.410A  pdb=" N   LEU B 318 " --> pdb=" O   ALA B 328 " (cutoff:3.500A)
      removed outlier: 6.254A  pdb=" N   GLY B 330 " --> pdb=" O   SER B 316 " (cutoff:3.500A)
    Processing sheet with id=AA3, first strand: chain 'B' and resid 58 through 61
      removed outlier: 4.078A  pdb=" N   ALA B  60 " --> pdb=" O   ALA B  73 " (cutoff:3.500A)
      removed outlier: 3.907A  pdb=" N   SER B  74 " --> pdb=" O   LYS B  78 " (cutoff:3.500A)
      removed outlier: 4.188A  pdb=" N   LYS B  78 " --> pdb=" O   SER B  74 " (cutoff:3.500A)
      removed outlier: 6.384A  pdb=" N   LEU B  79 " --> pdb=" O   ALA B  92 " (cutoff:3.500A)
      removed outlier: 4.220A  pdb=" N   ALA B  92 " --> pdb=" O   LEU B  79 " (cutoff:3.500A)
      removed outlier: 6.657A  pdb=" N   ILE B  81 " --> pdb=" O   VAL B  90 " (cutoff:3.500A)
    Processing sheet with id=AA4, first strand: chain 'B' and resid 103 through 105
      removed outlier: 5.455A  pdb=" N   CYS B 121 " --> pdb=" O   GLU B 138 " (cutoff:3.500A)
      removed outlier: 4.180A  pdb=" N   GLU B 138 " --> pdb=" O   CYS B 121 " (cutoff:3.500A)
      removed outlier: 6.794A  pdb=" N   ILE B 123 " --> pdb=" O   SER B 136 " (cutoff:3.500A)
    Processing sheet with id=AA5, first strand: chain 'B' and resid 146 through 151
      removed outlier: 6.678A  pdb=" N   SER B 160 " --> pdb=" O   SER B 147 " (cutoff:3.500A)
      removed outlier: 4.551A  pdb=" N   CYS B 149 " --> pdb=" O   VAL B 158 " (cutoff:3.500A)
      removed outlier: 6.827A  pdb=" N   VAL B 158 " --> pdb=" O   CYS B 149 " (cutoff:3.500A)
      removed outlier: 3.826A  pdb=" N   SER B 161 " --> pdb=" O   THR B 165 " (cutoff:3.500A)
      removed outlier: 4.406A  pdb=" N   THR B 165 " --> pdb=" O   SER B 161 " (cutoff:3.500A)
    Processing sheet with id=AA6, first strand: chain 'B' and resid 187 through 192
      removed outlier: 6.728A  pdb=" N   GLY B 202 " --> pdb=" O   MET B 188 " (cutoff:3.500A)
      removed outlier: 4.709A  pdb=" N   LEU B 190 " --> pdb=" O   VAL B 200 " (cutoff:3.500A)
      removed outlier: 7.190A  pdb=" N   VAL B 200 " --> pdb=" O   LEU B 190 " (cutoff:3.500A)
      removed outlier: 5.718A  pdb=" N   LEU B 192 " --> pdb=" O   LEU B 198 " (cutoff:3.500A)
      removed outlier: 8.024A  pdb=" N   LEU B 198 " --> pdb=" O   LEU B 192 " (cutoff:3.500A)
      removed outlier: 3.901A  pdb=" N   GLN B 220 " --> pdb=" O   LEU B 210 " (cutoff:3.500A)
      removed outlier: 6.535A  pdb=" N   ASP B 212 " --> pdb=" O   CYS B 218 " (cutoff:3.500A)
      removed outlier: 6.099A  pdb=" N   CYS B 218 " --> pdb=" O   ASP B 212 " (cutoff:3.500A)
    Processing sheet with id=AA7, first strand: chain 'B' and resid 229 through 234
      removed outlier: 3.858A  pdb=" N   ALA B 231 " --> pdb=" O   GLY B 244 " (cutoff:3.500A)
      removed outlier: 3.823A  pdb=" N   MET B 262 " --> pdb=" O   LEU B 252 " (cutoff:3.500A)
      removed outlier: 6.113A  pdb=" N   ASP B 254 " --> pdb=" O   GLU B 260 " (cutoff:3.500A)
      removed outlier: 5.929A  pdb=" N   GLU B 260 " --> pdb=" O   ASP B 254 " (cutoff:3.500A)
    Processing sheet with id=AA8, first strand: chain 'B' and resid 273 through 278
      removed outlier: 3.556A  pdb=" N   GLY B 306 " --> pdb=" O   VAL B 296 " (cutoff:3.500A)
      removed outlier: 6.739A  pdb=" N   ASP B 298 " --> pdb=" O   ARG B 304 " (cutoff:3.500A)
      removed outlier: 6.666A  pdb=" N   ARG B 304 " --> pdb=" O   ASP B 298 " (cutoff:3.500A)

    376 hydrogen bonds defined for protein.
    1086 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: 0.79

  Time building geometry restraints manager: 0.64 seconds

  NOTE: a complete listing of the restraints can be obtained by requesting
        output of .geo file.

  Histogram of bond lengths:
        1.22 -     1.34: 2051
        1.34 -     1.46: 1604
        1.46 -     1.58: 2753
        1.58 -     1.70: 0
        1.70 -     1.82: 50
  Bond restraints: 6458
  Sorted by residual:
  bond pdb=" CA  ARG A 231 "
       pdb=" C   ARG A 231 "
    ideal  model  delta    sigma   weight residual
    1.524  1.460  0.063 1.26e-02 6.30e+03 2.51e+01
  bond pdb=" CA  ARG A 232 "
       pdb=" C   ARG A 232 "
    ideal  model  delta    sigma   weight residual
    1.521  1.463  0.058 1.17e-02 7.31e+03 2.50e+01
  bond pdb=" N   ARG A 232 "
       pdb=" CA  ARG A 232 "
    ideal  model  delta    sigma   weight residual
    1.458  1.415  0.043 1.19e-02 7.06e+03 1.28e+01
  bond pdb=" CAC G1I R 501 "
       pdb=" CAD G1I R 501 "
    ideal  model  delta    sigma   weight residual
    1.397  1.450 -0.053 2.00e-02 2.50e+03 7.08e+00
  bond pdb=" CAD G1I R 501 "
       pdb=" CAE G1I R 501 "
    ideal  model  delta    sigma   weight residual
    1.394  1.438 -0.044 2.00e-02 2.50e+03 4.94e+00
  ... (remaining 6453 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     2.11: 8784
        2.11 -     4.23: 57
        4.23 -     6.34: 12
        6.34 -     8.46: 2
        8.46 -    10.57: 1
  Bond angle restraints: 8856
  Sorted by residual:
  angle pdb=" N   ARG A 231 "
        pdb=" CA  ARG A 231 "
        pdb=" C   ARG A 231 "
      ideal   model   delta    sigma   weight residual
     110.23   99.66   10.57 1.45e+00 4.76e-01 5.32e+01
  angle pdb=" C   ARG A 232 "
        pdb=" N   LYS A 233 "
        pdb=" CA  LYS A 233 "
      ideal   model   delta    sigma   weight residual
     122.54  116.22    6.32 1.65e+00 3.67e-01 1.47e+01
  angle pdb=" C   ARG A 231 "
        pdb=" N   ARG A 232 "
        pdb=" CA  ARG A 232 "
      ideal   model   delta    sigma   weight residual
     123.00  117.91    5.09 1.41e+00 5.03e-01 1.30e+01
  angle pdb=" CA  LEU G  15 "
        pdb=" CB  LEU G  15 "
        pdb=" CG  LEU G  15 "
      ideal   model   delta    sigma   weight residual
     116.30  124.07   -7.77 3.50e+00 8.16e-02 4.93e+00
  angle pdb=" N   GLU B 226 "
        pdb=" CA  GLU B 226 "
        pdb=" C   GLU B 226 "
      ideal   model   delta    sigma   weight residual
     113.88  111.24    2.64 1.23e+00 6.61e-01 4.59e+00
  ... (remaining 8851 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    17.69: 3425
       17.69 -    35.37: 224
       35.37 -    53.06: 39
       53.06 -    70.75: 8
       70.75 -    88.43: 4
  Dihedral angle restraints: 3700
    sinusoidal: 1063
      harmonic: 2637
  Sorted by residual:
  dihedral pdb=" CB  CYS R 184 "
           pdb=" SG  CYS R 184 "
           pdb=" SG  CYS R 190 "
           pdb=" CB  CYS R 190 "
      ideal   model   delta sinusoidal    sigma   weight residual
     -86.00    2.43  -88.43     1      1.00e+01 1.00e-02 9.34e+01
  dihedral pdb=" C   ARG A 231 "
           pdb=" N   ARG A 231 "
           pdb=" CA  ARG A 231 "
           pdb=" CB  ARG A 231 "
      ideal   model   delta  harmonic     sigma   weight residual
    -122.60 -114.16   -8.44     0      2.50e+00 1.60e-01 1.14e+01
  dihedral pdb=" CG  ARG A 385 "
           pdb=" CD  ARG A 385 "
           pdb=" NE  ARG A 385 "
           pdb=" CZ  ARG A 385 "
      ideal   model   delta sinusoidal    sigma   weight residual
    -180.00 -136.01  -43.99     2      1.50e+01 4.44e-03 1.03e+01
  ... (remaining 3697 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.032: 692
       0.032 -    0.063: 264
       0.063 -    0.095: 80
       0.095 -    0.126: 33
       0.126 -    0.158: 3
  Chirality restraints: 1072
  Sorted by residual:
  chirality pdb=" CAJ G1I R 501 "
            pdb=" CAF G1I R 501 "
            pdb=" CAI G1I R 501 "
            pdb=" OAM G1I R 501 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.40    2.56   -0.16 2.00e-01 2.50e+01 6.21e-01
  chirality pdb=" CA  ILE B 232 "
            pdb=" N   ILE B 232 "
            pdb=" C   ILE B 232 "
            pdb=" CB  ILE B 232 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.43    2.57   -0.13 2.00e-01 2.50e+01 4.34e-01
  chirality pdb=" CA  ILE B  58 "
            pdb=" N   ILE B  58 "
            pdb=" C   ILE B  58 "
            pdb=" CB  ILE B  58 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.43    2.56   -0.13 2.00e-01 2.50e+01 4.00e-01
  ... (remaining 1069 not shown)

  Planarity restraints: 1121
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   ASP G  48 "    0.029 5.00e-02 4.00e+02   4.39e-02 3.09e+00
        pdb=" N   PRO G  49 "   -0.076 5.00e-02 4.00e+02
        pdb=" CA  PRO G  49 "    0.023 5.00e-02 4.00e+02
        pdb=" CD  PRO G  49 "    0.024 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   PHE B 235 "   -0.026 5.00e-02 4.00e+02   3.89e-02 2.42e+00
        pdb=" N   PRO B 236 "    0.067 5.00e-02 4.00e+02
        pdb=" CA  PRO B 236 "   -0.020 5.00e-02 4.00e+02
        pdb=" CD  PRO B 236 "   -0.022 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CA  ILE R 205 "    0.007 2.00e-02 2.50e+03   1.41e-02 1.98e+00
        pdb=" C   ILE R 205 "   -0.024 2.00e-02 2.50e+03
        pdb=" O   ILE R 205 "    0.009 2.00e-02 2.50e+03
        pdb=" N   VAL R 206 "    0.008 2.00e-02 2.50e+03
  ... (remaining 1118 not shown)

  Histogram of nonbonded interaction distances:
        2.27 -     2.80: 1633
        2.80 -     3.32: 6136
        3.32 -     3.85: 10506
        3.85 -     4.37: 11298
        4.37 -     4.90: 20569
  Nonbonded interactions: 50142
  Sorted by model distance:
  nonbonded pdb=" O   ILE B  58 "
            pdb=" OG  SER B 316 "
     model   vdw
     2.270 3.040
  nonbonded pdb=" OG1 THR B 274 "
            pdb=" O   VAL B 315 "
     model   vdw
     2.280 3.040
  nonbonded pdb=" O   ALA R 119 "
            pdb=" OG1 THR R 123 "
     model   vdw
     2.285 3.040
  nonbonded pdb=" OG  SER R 203 "
            pdb=" OAL G1I R 501 "
     model   vdw
     2.351 3.040
  nonbonded pdb=" OD2 ASP B 212 "
            pdb=" NH2 ARG B 219 "
     model   vdw
     2.363 3.120
  ... (remaining 50137 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
========== WARNING! ============

  No NCS relation were found !!!

================================

Found NCS groups:
  found none.
Set up NCS constraints
  No NCS constraints will be used in refinement.
Set refine NCS operators
Adjust number of macro_cycles
  Number of macro_cycles: 10
Reset NCS operators
Extract rigid body selections
Check and reset occupancies
  Occupancies: min=1.00 max=1.00 mean=1.00
Load rotamer database and sin/cos tables
Set ADP refinement strategy
  ADPs will be refined as group one per residue
Make a string to write initial .geo file
Internal consistency checks
Time:
  Set random seed:                         0.000
  Set model cs if undefined:               0.000
  Decide on map wrapping:                  0.000
  Normalize map: mean=0, sd=1:             1.690
  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:             0.010
  Extract box with map and model:          0.070
  Check model and map are aligned:         0.010
  Set scattering table:                    0.010
  Process input model:                     5.890
  Find NCS groups from input model:        0.030
  Set up NCS constraints:                  0.010
  Set refine NCS operators:                0.000
  Adjust number of macro_cycles:           0.000
  Reset NCS operators:                     0.000
  Extract rigid body selections:           0.000
  Check and reset occupancies:             0.000
  Load rotamer database and sin/cos tables:0.990
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:    8.710
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8025
moved from start:          0.0000

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.063   6460  Z= 0.180
  Angle     :  0.509  10.574   8860  Z= 0.277
  Chirality :  0.039   0.158   1072
  Planarity :  0.003   0.044   1121
  Dihedral  : 12.959  86.708   1980
  Min Nonbonded Distance : 2.270

Molprobity Statistics.
  All-atom Clashscore : 6.51
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.24 %
    Favored  : 98.76 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  0.58 %
    Favored  : 99.42 %
  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:  1.42 (0.28), residues: 886
  helix:  2.52 (0.27), residues: 381
  sheet: -0.14 (0.38), residues: 175
  loop : -0.29 (0.32), residues: 330

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.006   0.000   ARG R 239 
 TYR   0.016   0.001   TYR B  59 
 PHE   0.011   0.001   PHE A 222 
 TRP   0.017   0.001   TRP A 234 
 HIS   0.004   0.001   HIS R  93 

Details of bonding type rmsd
  covalent geometry    : bond        0.00331 ( 6458)
  covalent geometry    : angle       0.50883 ( 8856)
  SS BOND              : bond        0.00171 (    2)
  SS BOND              : angle       1.07070 (    4)
  hydrogen bonds       : bond        0.16567 (  376)
  hydrogen bonds       : angle       6.50780 ( 1086)

*********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************

-------------------------------------------------------------------------------
Update Rama plot phi/psi targets (oldfield only)
************************************************

  1772 Ramachandran restraints generated.
    886 Oldfield, 0 Emsley, 886 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1772 Ramachandran restraints generated.
    886 Oldfield, 0 Emsley, 886 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  117 residues out of total 782 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 117
  time to evaluate  : 0.263 
Fit side-chains
REVERT: B  249 THR cc_start: 0.9229 (p) cc_final: 0.8761 (p)
REVERT: B  297 TRP cc_start: 0.8742 (m100) cc_final: 0.8335 (m100)
REVERT: R  203 SER cc_start: 0.9392 (t) cc_final: 0.9164 (t)
REVERT: R  227 LYS cc_start: 0.8651 (mtpp) cc_final: 0.8402 (mtpt)
  outliers start: 0
  outliers final: 0
  residues processed: 117
  average time/residue: 0.0800
  time to fit residues: 12.8437
Evaluate side-chains
  94 residues out of total 782 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 94
  time to evaluate  : 0.300 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 89
   random chunks:
   chunk 49 optimal weight:    0.9990
   chunk 53 optimal weight:    1.9990
   chunk 5 optimal weight:    3.9990
   chunk 33 optimal weight:    0.3980
   chunk 65 optimal weight:    1.9990
   chunk 62 optimal weight:    0.6980
   chunk 51 optimal weight:    1.9990
   chunk 38 optimal weight:    0.5980
   chunk 61 optimal weight:    0.9980
   chunk 45 optimal weight:    0.9980
   chunk 74 optimal weight:    2.9990
   overall best weight:    0.7380

-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...

Flipped N/Q/H residues before XYZ refinement:
A  23 ASN
B 225 HIS
B 259 GLN
B 340 ASN
R  93 HIS
R 312 ASN

Total number of N/Q/H flips: 6

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3515 r_free = 0.3515 target = 0.110922 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 35)----------------|
| r_work = 0.3291 r_free = 0.3291 target = 0.096296 restraints weight = 13111.288|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 35)----------------|
| r_work = 0.3336 r_free = 0.3336 target = 0.099207 restraints weight = 6229.682|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 34)----------------|
| r_work = 0.3365 r_free = 0.3365 target = 0.101189 restraints weight = 3790.426|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 4; iterations = 41)----------------|
| r_work = 0.3386 r_free = 0.3386 target = 0.102504 restraints weight = 2681.196|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 5; iterations = 29)----------------|
| r_work = 0.3397 r_free = 0.3397 target = 0.103274 restraints weight = 2101.151|
|-----------------------------------------------------------------------------|
r_work (final): 0.3401
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8016
moved from start:          0.1032

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.025   6460  Z= 0.121
  Angle     :  0.479   6.277   8860  Z= 0.258
  Chirality :  0.040   0.138   1072
  Planarity :  0.003   0.042   1121
  Dihedral  :  3.927  16.297    969
  Min Nonbonded Distance : 2.544

Molprobity Statistics.
  All-atom Clashscore : 4.57
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  0.79 %
    Favored  : 99.21 %
  Rotamer:
    Outliers :  1.93 %
    Allowed  :  9.86 %
    Favored  : 88.20 %
  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 (0.28), residues: 886
  helix:  2.51 (0.27), residues: 391
  sheet: -0.09 (0.38), residues: 165
  loop : -0.29 (0.32), residues: 330

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.005   0.000   ARG R 239 
 TYR   0.012   0.001   TYR R 199 
 PHE   0.012   0.001   PHE A 222 
 TRP   0.021   0.001   TRP B 169 
 HIS   0.004   0.001   HIS B 225 

Details of bonding type rmsd
  covalent geometry    : bond        0.00265 ( 6458)
  covalent geometry    : angle       0.47789 ( 8856)
  SS BOND              : bond        0.00312 (    2)
  SS BOND              : angle       1.59562 (    4)
  hydrogen bonds       : bond        0.04010 (  376)
  hydrogen bonds       : angle       4.83076 ( 1086)

*********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************

-------------------------------------------------------------------------------
Update Rama plot phi/psi targets (oldfield only)
************************************************

  1772 Ramachandran restraints generated.
    886 Oldfield, 0 Emsley, 886 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1772 Ramachandran restraints generated.
    886 Oldfield, 0 Emsley, 886 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  111 residues out of total 782 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 10
    poor density    : 101
  time to evaluate  : 0.310 
Fit side-chains
   revert: symmetry clash
REVERT: B   57 LYS cc_start: 0.8993 (pttp) cc_final: 0.8685 (pttp)
REVERT: R  227 LYS cc_start: 0.8635 (mtpp) cc_final: 0.8394 (mtpt)
  outliers start: 10
  outliers final: 5
  residues processed: 107
  average time/residue: 0.0674
  time to fit residues: 10.4275
Evaluate side-chains
  93 residues out of total 782 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 88
  time to evaluate  : 0.232 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain B residue  225 HIS
Chi-restraints excluded: chain B residue  243 THR
Chi-restraints excluded: chain B residue  259 GLN
Chi-restraints excluded: chain G residue   38 MET
Chi-restraints excluded: chain R residue  312 ASN
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 89
   random chunks:
   chunk 61 optimal weight:    8.9990
   chunk 77 optimal weight:    0.3980
   chunk 33 optimal weight:    0.5980
   chunk 51 optimal weight:    0.6980
   chunk 26 optimal weight:    3.9990
   chunk 6 optimal weight:    0.9980
   chunk 66 optimal weight:    0.2980
   chunk 67 optimal weight:    0.9980
   chunk 62 optimal weight:    0.6980
   chunk 9 optimal weight:    5.9990
   chunk 29 optimal weight:    0.7980
   overall best weight:    0.5380

-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...

Flipped N/Q/H residues before XYZ refinement:
A  23 ASN
B 225 HIS
B 259 GLN
B 340 ASN
R 178 HIS
R 312 ASN

Total number of N/Q/H flips: 6

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3528 r_free = 0.3528 target = 0.110914 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 38)----------------|
| r_work = 0.3304 r_free = 0.3304 target = 0.096489 restraints weight = 12777.011|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 28)----------------|
| r_work = 0.3350 r_free = 0.3350 target = 0.099416 restraints weight = 5984.961|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 39)----------------|
| r_work = 0.3382 r_free = 0.3382 target = 0.101425 restraints weight = 3628.598|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 4; iterations = 29)----------------|
| r_work = 0.3398 r_free = 0.3398 target = 0.102575 restraints weight = 2545.648|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 5; iterations = 42)----------------|
| r_work = 0.3415 r_free = 0.3415 target = 0.103526 restraints weight = 2025.029|
|-----------------------------------------------------------------------------|
r_work (final): 0.3417
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8024
moved from start:          0.1334

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.023   6460  Z= 0.106
  Angle     :  0.455   6.503   8860  Z= 0.246
  Chirality :  0.039   0.147   1072
  Planarity :  0.003   0.041   1121
  Dihedral  :  3.802  16.561    969
  Min Nonbonded Distance : 2.540

Molprobity Statistics.
  All-atom Clashscore : 3.98
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  0.79 %
    Favored  : 99.21 %
  Rotamer:
    Outliers :  1.35 %
    Allowed  : 15.47 %
    Favored  : 83.17 %
  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 (0.28), residues: 886
  helix:  2.56 (0.27), residues: 392
  sheet:  0.03 (0.37), residues: 176
  loop : -0.29 (0.33), residues: 318

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.003   0.000   ARG R 239 
 TYR   0.011   0.001   TYR R 199 
 PHE   0.008   0.001   PHE A 212 
 TRP   0.015   0.001   TRP B 169 
 HIS   0.011   0.001   HIS B 225 

Details of bonding type rmsd
  covalent geometry    : bond        0.00226 ( 6458)
  covalent geometry    : angle       0.45392 ( 8856)
  SS BOND              : bond        0.00333 (    2)
  SS BOND              : angle       1.60496 (    4)
  hydrogen bonds       : bond        0.03661 (  376)
  hydrogen bonds       : angle       4.51264 ( 1086)

*********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************

-------------------------------------------------------------------------------
Update Rama plot phi/psi targets (oldfield only)
************************************************

  1772 Ramachandran restraints generated.
    886 Oldfield, 0 Emsley, 886 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1772 Ramachandran restraints generated.
    886 Oldfield, 0 Emsley, 886 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  111 residues out of total 782 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 7
    poor density    : 104
  time to evaluate  : 0.283 
Fit side-chains
REVERT: B   57 LYS cc_start: 0.9032 (pttp) cc_final: 0.8744 (pttp)
REVERT: B  301 LYS cc_start: 0.8517 (mmmm) cc_final: 0.8304 (mmmt)
REVERT: R  122 GLU cc_start: 0.8812 (mm-30) cc_final: 0.8479 (mm-30)
REVERT: R  227 LYS cc_start: 0.8614 (mtpp) cc_final: 0.8384 (mtpt)
  outliers start: 7
  outliers final: 5
  residues processed: 107
  average time/residue: 0.0730
  time to fit residues: 11.0034
Evaluate side-chains
  91 residues out of total 782 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 86
  time to evaluate  : 0.259 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  319 THR
Chi-restraints excluded: chain B residue  243 THR
Chi-restraints excluded: chain B residue  259 GLN
Chi-restraints excluded: chain B residue  334 SER
Chi-restraints excluded: chain G residue   38 MET
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 89
   random chunks:
   chunk 49 optimal weight:    5.9990
   chunk 81 optimal weight:    0.0070
   chunk 45 optimal weight:    0.7980
   chunk 67 optimal weight:    0.8980
   chunk 62 optimal weight:    0.9980
   chunk 10 optimal weight:    5.9990
   chunk 4 optimal weight:    0.9990
   chunk 63 optimal weight:    0.5980
   chunk 31 optimal weight:    4.9990
   chunk 15 optimal weight:    0.8980
   chunk 25 optimal weight:    4.9990
   overall best weight:    0.6398

-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...

Flipped N/Q/H residues before XYZ refinement:
A  23 ASN
B 259 GLN
B 340 ASN
R  93 HIS

Total number of N/Q/H flips: 4

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3527 r_free = 0.3527 target = 0.111364 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 43)----------------|
| r_work = 0.3303 r_free = 0.3303 target = 0.096835 restraints weight = 12956.963|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 41)----------------|
| r_work = 0.3349 r_free = 0.3349 target = 0.099763 restraints weight = 6156.903|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 48)----------------|
| r_work = 0.3379 r_free = 0.3379 target = 0.101752 restraints weight = 3743.899|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 4; iterations = 32)----------------|
| r_work = 0.3396 r_free = 0.3396 target = 0.102959 restraints weight = 2644.122|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 5; iterations = 26)----------------|
| r_work = 0.3404 r_free = 0.3404 target = 0.103551 restraints weight = 2095.589|
|-----------------------------------------------------------------------------|
r_work (final): 0.3409
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8023
moved from start:          0.1507

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.023   6460  Z= 0.108
  Angle     :  0.459   7.870   8860  Z= 0.244
  Chirality :  0.039   0.149   1072
  Planarity :  0.003   0.041   1121
  Dihedral  :  3.758  16.706    969
  Min Nonbonded Distance : 2.537

Molprobity Statistics.
  All-atom Clashscore : 3.81
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  0.90 %
    Favored  : 99.10 %
  Rotamer:
    Outliers :  2.32 %
    Allowed  : 17.60 %
    Favored  : 80.08 %
  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:  1.54 (0.29), residues: 886
  helix:  2.57 (0.27), residues: 392
  sheet: -0.03 (0.38), residues: 170
  loop : -0.29 (0.33), residues: 324

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.003   0.000   ARG R 239 
 TYR   0.012   0.001   TYR R 308 
 PHE   0.009   0.001   PHE A 212 
 TRP   0.013   0.001   TRP B 169 
 HIS   0.004   0.001   HIS R  93 

Details of bonding type rmsd
  covalent geometry    : bond        0.00240 ( 6458)
  covalent geometry    : angle       0.45819 ( 8856)
  SS BOND              : bond        0.00214 (    2)
  SS BOND              : angle       1.56879 (    4)
  hydrogen bonds       : bond        0.03479 (  376)
  hydrogen bonds       : angle       4.34119 ( 1086)

*********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************

-------------------------------------------------------------------------------
Update Rama plot phi/psi targets (oldfield only)
************************************************

  1772 Ramachandran restraints generated.
    886 Oldfield, 0 Emsley, 886 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1772 Ramachandran restraints generated.
    886 Oldfield, 0 Emsley, 886 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  107 residues out of total 782 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 12
    poor density    : 95
  time to evaluate  : 0.184 
Fit side-chains
REVERT: B   57 LYS cc_start: 0.9097 (pttp) cc_final: 0.8833 (pttp)
REVERT: B  301 LYS cc_start: 0.8508 (mmmm) cc_final: 0.8288 (mmmt)
REVERT: R  122 GLU cc_start: 0.8583 (mm-30) cc_final: 0.8376 (mm-30)
REVERT: R  227 LYS cc_start: 0.8650 (mtpp) cc_final: 0.8424 (mtpt)
  outliers start: 12
  outliers final: 7
  residues processed: 101
  average time/residue: 0.0691
  time to fit residues: 10.0230
Evaluate side-chains
  95 residues out of total 782 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 7
    poor density    : 88
  time to evaluate  : 0.242 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  221 MET
Chi-restraints excluded: chain A residue  319 THR
Chi-restraints excluded: chain B residue  148 CYS
Chi-restraints excluded: chain B residue  243 THR
Chi-restraints excluded: chain B residue  334 SER
Chi-restraints excluded: chain G residue   38 MET
Chi-restraints excluded: chain R residue  303 ILE
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 89
   random chunks:
   chunk 53 optimal weight:    7.9990
   chunk 13 optimal weight:    2.9990
   chunk 69 optimal weight:    2.9990
   chunk 77 optimal weight:    0.8980
   chunk 9 optimal weight:    5.9990
   chunk 73 optimal weight:    3.9990
   chunk 80 optimal weight:    0.7980
   chunk 41 optimal weight:    0.4980
   chunk 31 optimal weight:    4.9990
   chunk 66 optimal weight:    2.9990
   chunk 29 optimal weight:    4.9990
   overall best weight:    1.6384

-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...

Flipped N/Q/H residues before XYZ refinement:
A  23 ASN
B 225 HIS
** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3449 r_free = 0.3449 target = 0.105853 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 36)----------------|
| r_work = 0.3217 r_free = 0.3217 target = 0.091406 restraints weight = 13216.911|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 32)----------------|
| r_work = 0.3263 r_free = 0.3263 target = 0.094191 restraints weight = 6259.262|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 34)----------------|
| r_work = 0.3291 r_free = 0.3291 target = 0.096052 restraints weight = 3856.241|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 4; iterations = 34)----------------|
| r_work = 0.3312 r_free = 0.3312 target = 0.097349 restraints weight = 2749.460|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 5; iterations = 28)----------------|
| r_work = 0.3322 r_free = 0.3322 target = 0.098010 restraints weight = 2162.420|
|-----------------------------------------------------------------------------|
r_work (final): 0.3334
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8120
moved from start:          0.1705

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.038   6460  Z= 0.199
  Angle     :  0.520   6.222   8860  Z= 0.280
  Chirality :  0.041   0.142   1072
  Planarity :  0.003   0.042   1121
  Dihedral  :  4.170  18.120    969
  Min Nonbonded Distance : 2.536

Molprobity Statistics.
  All-atom Clashscore : 4.57
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.81 %
    Favored  : 98.19 %
  Rotamer:
    Outliers :  2.71 %
    Allowed  : 20.12 %
    Favored  : 77.18 %
  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 (0.29), residues: 886
  helix:  2.34 (0.27), residues: 390
  sheet: -0.08 (0.38), residues: 174
  loop : -0.36 (0.34), residues: 322

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.003   0.000   ARG R 239 
 TYR   0.014   0.002   TYR B  59 
 PHE   0.012   0.001   PHE B 292 
 TRP   0.012   0.001   TRP B 169 
 HIS   0.004   0.001   HIS B 225 

Details of bonding type rmsd
  covalent geometry    : bond        0.00458 ( 6458)
  covalent geometry    : angle       0.51865 ( 8856)
  SS BOND              : bond        0.00171 (    2)
  SS BOND              : angle       1.49351 (    4)
  hydrogen bonds       : bond        0.04054 (  376)
  hydrogen bonds       : angle       4.41397 ( 1086)

*********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************

-------------------------------------------------------------------------------
Update Rama plot phi/psi targets (oldfield only)
************************************************

  1772 Ramachandran restraints generated.
    886 Oldfield, 0 Emsley, 886 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1772 Ramachandran restraints generated.
    886 Oldfield, 0 Emsley, 886 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  104 residues out of total 782 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 14
    poor density    : 90
  time to evaluate  : 0.242 
Fit side-chains
  outliers start: 14
  outliers final: 12
  residues processed: 98
  average time/residue: 0.0638
  time to fit residues: 9.0712
Evaluate side-chains
  91 residues out of total 782 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 12
    poor density    : 79
  time to evaluate  : 0.242 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  221 MET
Chi-restraints excluded: chain A residue  235 ILE
Chi-restraints excluded: chain A residue  319 THR
Chi-restraints excluded: chain B residue  148 CYS
Chi-restraints excluded: chain B residue  225 HIS
Chi-restraints excluded: chain B residue  234 PHE
Chi-restraints excluded: chain B residue  243 THR
Chi-restraints excluded: chain B residue  327 VAL
Chi-restraints excluded: chain B residue  334 SER
Chi-restraints excluded: chain G residue   38 MET
Chi-restraints excluded: chain R residue  105 TRP
Chi-restraints excluded: chain R residue  303 ILE
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 89
   random chunks:
   chunk 57 optimal weight:    5.9990
   chunk 36 optimal weight:    0.9990
   chunk 35 optimal weight:    0.3980
   chunk 86 optimal weight:    0.7980
   chunk 79 optimal weight:    0.9990
   chunk 30 optimal weight:    2.9990
   chunk 64 optimal weight:    0.0170
   chunk 69 optimal weight:    0.6980
   chunk 17 optimal weight:    0.6980
   chunk 46 optimal weight:    3.9990
   chunk 72 optimal weight:    2.9990
   overall best weight:    0.5218

-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...

Flipped N/Q/H residues before XYZ refinement:
** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
R  93 HIS
R 312 ASN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3493 r_free = 0.3493 target = 0.109104 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 39)----------------|
| r_work = 0.3268 r_free = 0.3268 target = 0.094707 restraints weight = 13043.691|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 27)----------------|
| r_work = 0.3312 r_free = 0.3312 target = 0.097557 restraints weight = 6158.994|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 53)----------------|
| r_work = 0.3343 r_free = 0.3343 target = 0.099510 restraints weight = 3749.049|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 4; iterations = 42)----------------|
| r_work = 0.3364 r_free = 0.3364 target = 0.100851 restraints weight = 2646.340|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 5; iterations = 25)----------------|
| r_work = 0.3374 r_free = 0.3374 target = 0.101599 restraints weight = 2054.459|
|-----------------------------------------------------------------------------|
r_work (final): 0.3386
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8063
moved from start:          0.1706

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.027   6460  Z= 0.105
  Angle     :  0.448   6.577   8860  Z= 0.243
  Chirality :  0.039   0.152   1072
  Planarity :  0.003   0.040   1121
  Dihedral  :  3.930  18.092    969
  Min Nonbonded Distance : 2.549

Molprobity Statistics.
  All-atom Clashscore : 4.23
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  0.90 %
    Favored  : 99.10 %
  Rotamer:
    Outliers :  3.29 %
    Allowed  : 20.31 %
    Favored  : 76.40 %
  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 (0.29), residues: 886
  helix:  2.49 (0.27), residues: 392
  sheet: -0.07 (0.38), residues: 176
  loop : -0.29 (0.34), residues: 318

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.004   0.000   ARG R 239 
 TYR   0.011   0.001   TYR R 308 
 PHE   0.009   0.001   PHE B 292 
 TRP   0.014   0.001   TRP B 169 
 HIS   0.009   0.001   HIS B 225 

Details of bonding type rmsd
  covalent geometry    : bond        0.00227 ( 6458)
  covalent geometry    : angle       0.44667 ( 8856)
  SS BOND              : bond        0.00247 (    2)
  SS BOND              : angle       1.37393 (    4)
  hydrogen bonds       : bond        0.03475 (  376)
  hydrogen bonds       : angle       4.22343 ( 1086)

*********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************

-------------------------------------------------------------------------------
Update Rama plot phi/psi targets (oldfield only)
************************************************

  1772 Ramachandran restraints generated.
    886 Oldfield, 0 Emsley, 886 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1772 Ramachandran restraints generated.
    886 Oldfield, 0 Emsley, 886 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  105 residues out of total 782 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 17
    poor density    : 88
  time to evaluate  : 0.242 
Fit side-chains
REVERT: B  273 ILE cc_start: 0.8533 (OUTLIER) cc_final: 0.8253 (mp)
REVERT: R  122 GLU cc_start: 0.8835 (mm-30) cc_final: 0.8491 (mm-30)
REVERT: R  227 LYS cc_start: 0.8692 (mtpp) cc_final: 0.8438 (mtpt)
  outliers start: 17
  outliers final: 13
  residues processed: 101
  average time/residue: 0.0606
  time to fit residues: 8.9488
Evaluate side-chains
  95 residues out of total 782 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 14
    poor density    : 81
  time to evaluate  : 0.160 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  221 MET
Chi-restraints excluded: chain A residue  235 ILE
Chi-restraints excluded: chain A residue  319 THR
Chi-restraints excluded: chain B residue  148 CYS
Chi-restraints excluded: chain B residue  234 PHE
Chi-restraints excluded: chain B residue  243 THR
Chi-restraints excluded: chain B residue  273 ILE
Chi-restraints excluded: chain B residue  327 VAL
Chi-restraints excluded: chain B residue  329 THR
Chi-restraints excluded: chain B residue  334 SER
Chi-restraints excluded: chain G residue   38 MET
Chi-restraints excluded: chain R residue  303 ILE
Chi-restraints excluded: chain R residue  312 ASN
Chi-restraints excluded: chain R residue  317 VAL
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 89
   random chunks:
   chunk 35 optimal weight:    0.9980
   chunk 24 optimal weight:    6.9990
   chunk 42 optimal weight:    2.9990
   chunk 52 optimal weight:    0.9990
   chunk 21 optimal weight:    0.7980
   chunk 88 optimal weight:    4.9990
   chunk 36 optimal weight:    0.8980
   chunk 19 optimal weight:    4.9990
   chunk 9 optimal weight:    0.0040
   chunk 71 optimal weight:    1.9990
   chunk 53 optimal weight:    3.9990
   overall best weight:    0.7394

-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...

Flipped N/Q/H residues before XYZ refinement:
A  23 ASN
A 362 HIS
** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
R 312 ASN

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3492 r_free = 0.3492 target = 0.108989 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 38)----------------|
| r_work = 0.3267 r_free = 0.3267 target = 0.094540 restraints weight = 12963.320|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 35)----------------|
| r_work = 0.3311 r_free = 0.3311 target = 0.097384 restraints weight = 6155.400|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 37)----------------|
| r_work = 0.3341 r_free = 0.3341 target = 0.099332 restraints weight = 3774.845|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 4; iterations = 29)----------------|
| r_work = 0.3357 r_free = 0.3357 target = 0.100474 restraints weight = 2674.563|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 5; iterations = 31)----------------|
| r_work = 0.3370 r_free = 0.3370 target = 0.101306 restraints weight = 2133.081|
|-----------------------------------------------------------------------------|
r_work (final): 0.3380
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8059
moved from start:          0.1747

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.029   6460  Z= 0.115
  Angle     :  0.457   6.125   8860  Z= 0.246
  Chirality :  0.040   0.146   1072
  Planarity :  0.003   0.041   1121
  Dihedral  :  3.862  17.742    969
  Min Nonbonded Distance : 2.537

Molprobity Statistics.
  All-atom Clashscore : 3.98
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.35 %
    Favored  : 98.65 %
  Rotamer:
    Outliers :  3.09 %
    Allowed  : 20.70 %
    Favored  : 76.21 %
  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:  1.47 (0.29), residues: 886
  helix:  2.48 (0.27), residues: 393
  sheet: -0.09 (0.38), residues: 176
  loop : -0.27 (0.34), residues: 317

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.004   0.000   ARG R 239 
 TYR   0.011   0.001   TYR A 253 
 PHE   0.010   0.001   PHE R 289 
 TRP   0.012   0.001   TRP B 169 
 HIS   0.004   0.001   HIS R 178 

Details of bonding type rmsd
  covalent geometry    : bond        0.00261 ( 6458)
  covalent geometry    : angle       0.45655 ( 8856)
  SS BOND              : bond        0.00206 (    2)
  SS BOND              : angle       1.38966 (    4)
  hydrogen bonds       : bond        0.03450 (  376)
  hydrogen bonds       : angle       4.19288 ( 1086)

*********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************

-------------------------------------------------------------------------------
Update Rama plot phi/psi targets (oldfield only)
************************************************

  1772 Ramachandran restraints generated.
    886 Oldfield, 0 Emsley, 886 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1772 Ramachandran restraints generated.
    886 Oldfield, 0 Emsley, 886 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  106 residues out of total 782 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 16
    poor density    : 90
  time to evaluate  : 0.274 
Fit side-chains
REVERT: B  273 ILE cc_start: 0.8492 (OUTLIER) cc_final: 0.8217 (mp)
REVERT: R  122 GLU cc_start: 0.8838 (mm-30) cc_final: 0.8507 (mm-30)
REVERT: R  173 TRP cc_start: 0.8818 (m-10) cc_final: 0.8477 (m-10)
REVERT: R  227 LYS cc_start: 0.8701 (mtpp) cc_final: 0.8447 (mtpt)
  outliers start: 16
  outliers final: 9
  residues processed: 100
  average time/residue: 0.0517
  time to fit residues: 7.7606
Evaluate side-chains
  92 residues out of total 782 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 10
    poor density    : 82
  time to evaluate  : 0.249 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  221 MET
Chi-restraints excluded: chain A residue  235 ILE
Chi-restraints excluded: chain A residue  319 THR
Chi-restraints excluded: chain B residue  148 CYS
Chi-restraints excluded: chain B residue  234 PHE
Chi-restraints excluded: chain B residue  243 THR
Chi-restraints excluded: chain B residue  273 ILE
Chi-restraints excluded: chain B residue  327 VAL
Chi-restraints excluded: chain B residue  329 THR
Chi-restraints excluded: chain B residue  334 SER
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 89
   random chunks:
   chunk 55 optimal weight:    2.9990
   chunk 62 optimal weight:    0.7980
   chunk 47 optimal weight:    0.4980
   chunk 85 optimal weight:    0.5980
   chunk 73 optimal weight:    2.9990
   chunk 2 optimal weight:    0.9990
   chunk 10 optimal weight:    5.9990
   chunk 61 optimal weight:    0.9980
   chunk 56 optimal weight:   10.0000
   chunk 7 optimal weight:    0.7980
   chunk 59 optimal weight:    4.9990
   overall best weight:    0.7380

-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...

Flipped N/Q/H residues before XYZ refinement:
A  23 ASN
B 225 HIS
** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
R  93 HIS
R 312 ASN

Total number of N/Q/H flips: 4

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3496 r_free = 0.3496 target = 0.109269 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 43)----------------|
| r_work = 0.3273 r_free = 0.3273 target = 0.094917 restraints weight = 13003.140|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 44)----------------|
| r_work = 0.3318 r_free = 0.3318 target = 0.097775 restraints weight = 6119.944|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 46)----------------|
| r_work = 0.3348 r_free = 0.3348 target = 0.099716 restraints weight = 3717.431|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 4; iterations = 28)----------------|
| r_work = 0.3363 r_free = 0.3363 target = 0.100745 restraints weight = 2628.595|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 5; iterations = 37)----------------|
| r_work = 0.3378 r_free = 0.3378 target = 0.101743 restraints weight = 2121.856|
|-----------------------------------------------------------------------------|
r_work (final): 0.3375
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8049
moved from start:          0.1844

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.030   6460  Z= 0.113
  Angle     :  0.452   7.709   8860  Z= 0.243
  Chirality :  0.040   0.145   1072
  Planarity :  0.003   0.041   1121
  Dihedral  :  3.831  17.970    969
  Min Nonbonded Distance : 2.532

Molprobity Statistics.
  All-atom Clashscore : 4.23
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.24 %
    Favored  : 98.76 %
  Rotamer:
    Outliers :  3.48 %
    Allowed  : 20.31 %
    Favored  : 76.21 %
  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:  1.50 (0.29), residues: 886
  helix:  2.53 (0.27), residues: 392
  sheet: -0.08 (0.38), residues: 176
  loop : -0.27 (0.34), residues: 318

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.004   0.000   ARG R 239 
 TYR   0.019   0.001   TYR R 185 
 PHE   0.009   0.001   PHE A 212 
 TRP   0.011   0.001   TRP B 169 
 HIS   0.005   0.001   HIS R  93 

Details of bonding type rmsd
  covalent geometry    : bond        0.00256 ( 6458)
  covalent geometry    : angle       0.45079 ( 8856)
  SS BOND              : bond        0.00248 (    2)
  SS BOND              : angle       1.52183 (    4)
  hydrogen bonds       : bond        0.03369 (  376)
  hydrogen bonds       : angle       4.15409 ( 1086)

*********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************

-------------------------------------------------------------------------------
Update Rama plot phi/psi targets (oldfield only)
************************************************

  1772 Ramachandran restraints generated.
    886 Oldfield, 0 Emsley, 886 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1772 Ramachandran restraints generated.
    886 Oldfield, 0 Emsley, 886 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  108 residues out of total 782 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 18
    poor density    : 90
  time to evaluate  : 0.234 
Fit side-chains
REVERT: B  273 ILE cc_start: 0.8528 (OUTLIER) cc_final: 0.8228 (mp)
REVERT: R  122 GLU cc_start: 0.8594 (mm-30) cc_final: 0.8393 (mm-30)
  outliers start: 18
  outliers final: 12
  residues processed: 104
  average time/residue: 0.0576
  time to fit residues: 8.7283
Evaluate side-chains
  102 residues out of total 782 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 13
    poor density    : 89
  time to evaluate  : 0.249 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  221 MET
Chi-restraints excluded: chain A residue  235 ILE
Chi-restraints excluded: chain A residue  319 THR
Chi-restraints excluded: chain B residue  148 CYS
Chi-restraints excluded: chain B residue  225 HIS
Chi-restraints excluded: chain B residue  234 PHE
Chi-restraints excluded: chain B residue  243 THR
Chi-restraints excluded: chain B residue  273 ILE
Chi-restraints excluded: chain B residue  327 VAL
Chi-restraints excluded: chain B residue  329 THR
Chi-restraints excluded: chain B residue  334 SER
Chi-restraints excluded: chain R residue  303 ILE
Chi-restraints excluded: chain R residue  312 ASN
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 89
   random chunks:
   chunk 71 optimal weight:    2.9990
   chunk 8 optimal weight:    0.4980
   chunk 80 optimal weight:    0.5980
   chunk 73 optimal weight:    2.9990
   chunk 69 optimal weight:    3.9990
   chunk 32 optimal weight:    0.3980
   chunk 22 optimal weight:    0.8980
   chunk 20 optimal weight:    4.9990
   chunk 48 optimal weight:    0.9990
   chunk 42 optimal weight:    0.9980
   chunk 86 optimal weight:    1.9990
   overall best weight:    0.6780

-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...

Flipped N/Q/H residues before XYZ refinement:
A  23 ASN
** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
R 312 ASN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3501 r_free = 0.3501 target = 0.109542 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 38)----------------|
| r_work = 0.3277 r_free = 0.3277 target = 0.095103 restraints weight = 13151.523|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 41)----------------|
| r_work = 0.3323 r_free = 0.3323 target = 0.098007 restraints weight = 6149.545|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 38)----------------|
| r_work = 0.3352 r_free = 0.3352 target = 0.099937 restraints weight = 3720.921|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 4; iterations = 29)----------------|
| r_work = 0.3367 r_free = 0.3367 target = 0.101099 restraints weight = 2627.758|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 5; iterations = 34)----------------|
| r_work = 0.3381 r_free = 0.3381 target = 0.101996 restraints weight = 2095.304|
|-----------------------------------------------------------------------------|
r_work (final): 0.3392
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8051
moved from start:          0.1868

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.031   6460  Z= 0.111
  Angle     :  0.467   8.334   8860  Z= 0.249
  Chirality :  0.040   0.147   1072
  Planarity :  0.003   0.040   1121
  Dihedral  :  3.802  17.761    969
  Min Nonbonded Distance : 2.540

Molprobity Statistics.
  All-atom Clashscore : 4.48
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.13 %
    Favored  : 98.87 %
  Rotamer:
    Outliers :  2.90 %
    Allowed  : 21.28 %
    Favored  : 75.82 %
  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 (0.29), residues: 886
  helix:  2.56 (0.27), residues: 392
  sheet: -0.09 (0.38), residues: 176
  loop : -0.26 (0.34), residues: 318

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.004   0.000   ARG R 239 
 TYR   0.014   0.001   TYR R 185 
 PHE   0.010   0.001   PHE R 289 
 TRP   0.011   0.001   TRP B 169 
 HIS   0.005   0.001   HIS B 225 

Details of bonding type rmsd
  covalent geometry    : bond        0.00248 ( 6458)
  covalent geometry    : angle       0.46626 ( 8856)
  SS BOND              : bond        0.00181 (    2)
  SS BOND              : angle       1.42413 (    4)
  hydrogen bonds       : bond        0.03369 (  376)
  hydrogen bonds       : angle       4.15830 ( 1086)

*********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************

-------------------------------------------------------------------------------
Update Rama plot phi/psi targets (oldfield only)
************************************************

  1772 Ramachandran restraints generated.
    886 Oldfield, 0 Emsley, 886 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1772 Ramachandran restraints generated.
    886 Oldfield, 0 Emsley, 886 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  106 residues out of total 782 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 15
    poor density    : 91
  time to evaluate  : 0.169 
Fit side-chains
REVERT: B  273 ILE cc_start: 0.8534 (OUTLIER) cc_final: 0.8235 (mp)
REVERT: R  122 GLU cc_start: 0.8575 (mm-30) cc_final: 0.8352 (mm-30)
REVERT: R  173 TRP cc_start: 0.8818 (m-10) cc_final: 0.8500 (m-10)
REVERT: R  227 LYS cc_start: 0.8709 (mtpp) cc_final: 0.8449 (mtpt)
  outliers start: 15
  outliers final: 12
  residues processed: 102
  average time/residue: 0.0545
  time to fit residues: 8.2204
Evaluate side-chains
  101 residues out of total 782 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 13
    poor density    : 88
  time to evaluate  : 0.219 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  221 MET
Chi-restraints excluded: chain A residue  235 ILE
Chi-restraints excluded: chain A residue  319 THR
Chi-restraints excluded: chain B residue  148 CYS
Chi-restraints excluded: chain B residue  234 PHE
Chi-restraints excluded: chain B residue  243 THR
Chi-restraints excluded: chain B residue  273 ILE
Chi-restraints excluded: chain B residue  327 VAL
Chi-restraints excluded: chain B residue  329 THR
Chi-restraints excluded: chain B residue  334 SER
Chi-restraints excluded: chain R residue  296 HIS
Chi-restraints excluded: chain R residue  303 ILE
Chi-restraints excluded: chain R residue  312 ASN
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 89
   random chunks:
   chunk 45 optimal weight:    0.7980
   chunk 16 optimal weight:    0.1980
   chunk 79 optimal weight:    0.1980
   chunk 51 optimal weight:    0.0970
   chunk 42 optimal weight:    0.9980
   chunk 28 optimal weight:    2.9990
   chunk 65 optimal weight:    1.9990
   chunk 41 optimal weight:    0.9990
   chunk 39 optimal weight:    0.9990
   chunk 18 optimal weight:    1.9990
   chunk 68 optimal weight:    1.9990
   overall best weight:    0.4578

-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...

Flipped N/Q/H residues before XYZ refinement:
A  23 ASN
R  93 HIS
R 312 ASN

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3513 r_free = 0.3513 target = 0.110425 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 31)----------------|
| r_work = 0.3292 r_free = 0.3292 target = 0.096106 restraints weight = 12953.375|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 40)----------------|
| r_work = 0.3337 r_free = 0.3337 target = 0.099011 restraints weight = 6077.508|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 36)----------------|
| r_work = 0.3366 r_free = 0.3366 target = 0.100979 restraints weight = 3668.556|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 4; iterations = 40)----------------|
| r_work = 0.3386 r_free = 0.3386 target = 0.102299 restraints weight = 2581.804|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 5; iterations = 30)----------------|
| r_work = 0.3396 r_free = 0.3396 target = 0.103041 restraints weight = 2009.533|
|-----------------------------------------------------------------------------|
r_work (final): 0.3404
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8023
moved from start:          0.1946

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.033   6460  Z= 0.099
  Angle     :  0.464   7.822   8860  Z= 0.246
  Chirality :  0.039   0.144   1072
  Planarity :  0.003   0.040   1121
  Dihedral  :  3.745  17.452    969
  Min Nonbonded Distance : 2.524

Molprobity Statistics.
  All-atom Clashscore : 4.23
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  0.79 %
    Favored  : 99.21 %
  Rotamer:
    Outliers :  2.90 %
    Allowed  : 21.08 %
    Favored  : 76.02 %
  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:  1.54 (0.29), residues: 886
  helix:  2.57 (0.27), residues: 392
  sheet: -0.08 (0.38), residues: 176
  loop : -0.26 (0.34), residues: 318

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.004   0.000   ARG R 239 
 TYR   0.014   0.001   TYR R 185 
 PHE   0.009   0.001   PHE B 199 
 TRP   0.019   0.001   TRP R 313 
 HIS   0.004   0.001   HIS R  93 

Details of bonding type rmsd
  covalent geometry    : bond        0.00216 ( 6458)
  covalent geometry    : angle       0.46298 ( 8856)
  SS BOND              : bond        0.00173 (    2)
  SS BOND              : angle       1.30476 (    4)
  hydrogen bonds       : bond        0.03280 (  376)
  hydrogen bonds       : angle       4.10381 ( 1086)

********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************

-------------------------------------------------------------------------------
Update Rama plot phi/psi targets (oldfield only)
************************************************

  1772 Ramachandran restraints generated.
    886 Oldfield, 0 Emsley, 886 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1772 Ramachandran restraints generated.
    886 Oldfield, 0 Emsley, 886 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  112 residues out of total 782 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 15
    poor density    : 97
  time to evaluate  : 0.262 
Fit side-chains
REVERT: A  233 LYS cc_start: 0.8597 (mtpp) cc_final: 0.8323 (ttpp)
REVERT: B  273 ILE cc_start: 0.8501 (OUTLIER) cc_final: 0.8185 (mp)
REVERT: R  173 TRP cc_start: 0.8865 (m-10) cc_final: 0.8543 (m-10)
REVERT: R  227 LYS cc_start: 0.8688 (mtpp) cc_final: 0.8433 (mtpt)
  outliers start: 15
  outliers final: 11
  residues processed: 107
  average time/residue: 0.0511
  time to fit residues: 8.0737
Evaluate side-chains
  108 residues out of total 782 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 12
    poor density    : 96
  time to evaluate  : 0.240 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  221 MET
Chi-restraints excluded: chain A residue  235 ILE
Chi-restraints excluded: chain A residue  319 THR
Chi-restraints excluded: chain B residue  148 CYS
Chi-restraints excluded: chain B residue  234 PHE
Chi-restraints excluded: chain B residue  243 THR
Chi-restraints excluded: chain B residue  273 ILE
Chi-restraints excluded: chain B residue  327 VAL
Chi-restraints excluded: chain B residue  334 SER
Chi-restraints excluded: chain R residue  296 HIS
Chi-restraints excluded: chain R residue  303 ILE
Chi-restraints excluded: chain R residue  312 ASN
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 89
   random chunks:
   chunk 13 optimal weight:    1.9990
   chunk 49 optimal weight:    0.9980
   chunk 39 optimal weight:    0.8980
   chunk 14 optimal weight:    3.9990
   chunk 20 optimal weight:    8.9990
   chunk 28 optimal weight:    2.9990
   chunk 58 optimal weight:    2.9990
   chunk 59 optimal weight:    0.9990
   chunk 4 optimal weight:    1.9990
   chunk 85 optimal weight:    0.9980
   chunk 70 optimal weight:    1.9990
   overall best weight:    1.1784

-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...

Flipped N/Q/H residues before XYZ refinement:
A  23 ASN
R 312 ASN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3486 r_free = 0.3486 target = 0.108418 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 37)----------------|
| r_work = 0.3260 r_free = 0.3260 target = 0.094122 restraints weight = 13207.381|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 37)----------------|
| r_work = 0.3306 r_free = 0.3306 target = 0.096983 restraints weight = 6165.932|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 38)----------------|
| r_work = 0.3336 r_free = 0.3336 target = 0.098929 restraints weight = 3734.984|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 4; iterations = 39)----------------|
| r_work = 0.3354 r_free = 0.3354 target = 0.100158 restraints weight = 2640.287|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 5; iterations = 30)----------------|
| r_work = 0.3364 r_free = 0.3364 target = 0.100834 restraints weight = 2081.922|
|-----------------------------------------------------------------------------|
r_work (final): 0.3361
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8068
moved from start:          0.1913

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.041   6460  Z= 0.151
  Angle     :  0.486   7.614   8860  Z= 0.258
  Chirality :  0.040   0.143   1072
  Planarity :  0.003   0.041   1121
  Dihedral  :  3.840  17.815    969
  Min Nonbonded Distance : 2.522

Molprobity Statistics.
  All-atom Clashscore : 4.40
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.47 %
    Favored  : 98.53 %
  Rotamer:
    Outliers :  2.71 %
    Allowed  : 21.28 %
    Favored  : 76.02 %
  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:  1.46 (0.29), residues: 886
  helix:  2.52 (0.27), residues: 391
  sheet: -0.19 (0.39), residues: 171
  loop : -0.28 (0.34), residues: 324

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.004   0.000   ARG R 239 
 TYR   0.012   0.001   TYR R 308 
 PHE   0.010   0.001   PHE A 212 
 TRP   0.025   0.001   TRP B 339 
 HIS   0.004   0.001   HIS R 178 

Details of bonding type rmsd
  covalent geometry    : bond        0.00352 ( 6458)
  covalent geometry    : angle       0.48534 ( 8856)
  SS BOND              : bond        0.00117 (    2)
  SS BOND              : angle       1.36524 (    4)
  hydrogen bonds       : bond        0.03518 (  376)
  hydrogen bonds       : angle       4.17255 ( 1086)
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 1119.66 seconds
wall clock time: 20 minutes 0.65 seconds (1200.65 seconds total)