Starting phenix.real_space_refine
on Fri Aug 22 23:21:32 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/8hqn_34951/08_2025/8hqn_34951.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/8hqn_34951/08_2025/8hqn_34951.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=3.0
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    model {
      file = "/net/cci-nas-00/data/ceres_data/8hqn_34951/08_2025/8hqn_34951.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/8hqn_34951/08_2025/8hqn_34951.cif"
    real_map_files = "/net/cci-nas-00/data/ceres_data/8hqn_34951/08_2025/8hqn_34951.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/8hqn_34951/08_2025/8hqn_34951.map"
  }
  resolution = 3.0
  write_initial_geo_file = False
  refinement {
    macro_cycles = 10
  }


Starting job
===============================================================================
-------------------------------------------------------------------------------
Citation:
*********
Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams
PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography.
Acta Cryst. D74:531-544.

Validating inputs
Origin is already at (0, 0, 0), no shifts will be applied
-------------------------------------------------------------------------------
Processing inputs
*****************
Set random seed
  Set to: 0
Set model cs if undefined
Decide on map wrapping
  Map wrapping is set to: False
Normalize map: mean=0, sd=1
  Input map: mean=   0.005 sd=   0.019
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      64      5.16       5
     C    5468      2.51       5
     N    1460      2.21       5
     O    1613      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 2 residue(s): 0.01s

  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: 8605
  Number of models: 1
  Model: ""
    Number of chains: 6
    Chain: "B"
      Number of atoms: 2246
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 296, 2246
          Classifications: {'peptide': 296}
          Modifications used: {'COO': 1}
          Incomplete info: {'truncation_to_alanine': 4}
          Link IDs: {'PTRANS': 4, 'TRANS': 291}
          Unresolved non-hydrogen bonds: 25
          Unresolved non-hydrogen angles: 31
          Unresolved non-hydrogen dihedrals: 24
          Planarities with less than four sites: {'ARG:plan': 1, 'TYR:plan': 1, 'PHE:plan': 1}
          Unresolved non-hydrogen planarities: 18
    Chain: "C"
      Number of atoms: 418
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 55, 418
          Classifications: {'peptide': 55}
          Incomplete info: {'truncation_to_alanine': 1}
          Link IDs: {'PTRANS': 4, 'TRANS': 50}
          Unresolved non-hydrogen bonds: 7
          Unresolved non-hydrogen angles: 9
          Unresolved non-hydrogen dihedrals: 7
          Planarities with less than four sites: {'PHE:plan': 1}
          Unresolved non-hydrogen planarities: 6
    Chain: "H"
      Number of atoms: 1785
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 232, 1785
          Classifications: {'peptide': 232}
          Link IDs: {'PTRANS': 10, 'TRANS': 221}
          Chain breaks: 1
    Chain: "R"
      Number of atoms: 2467
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 310, 2467
          Classifications: {'peptide': 310}
          Link IDs: {'PTRANS': 6, 'TRANS': 303}
    Chain: "A"
      Number of atoms: 1668
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 214, 1668
          Classifications: {'peptide': 214}
          Incomplete info: {'truncation_to_alanine': 15}
          Link IDs: {'PTRANS': 1, 'TRANS': 212}
          Chain breaks: 3
          Unresolved non-hydrogen bonds: 62
          Unresolved non-hydrogen angles: 68
          Unresolved non-hydrogen dihedrals: 58
          Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1, 'ARG:plan': 1, 'HIS:plan': 1}
          Unresolved non-hydrogen planarities: 21
    Chain: "R"
      Number of atoms: 21
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 1, 21
          Unusual residues: {'9HO': 1}
          Classifications: {'undetermined': 1}
  Time building chain proxies: 1.70, per 1000 atoms: 0.20
  Number of scatterers: 8605
  At special positions: 0
  Unit cell: (113.92, 111.25, 136.17, 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      64     16.00
     O    1613      8.00
     N    1460      7.00
     C    5468      6.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=2, symmetry=0
    Simple disulfide: pdb=" SG  CYS H  22 " - pdb=" SG  CYS H  96 " distance=2.04
    Simple disulfide: pdb=" SG  CYS H 147 " - pdb=" SG  CYS H 217 " 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: 0.65
  Conformation dependent library (CDL) restraints added in 445.1 milliseconds
  
  Enol-peptide restraints added in 715.3 nanoseconds
  

  2178 Ramachandran restraints generated.
    1089 Oldfield, 0 Emsley, 1089 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  2070

  Finding SS restraints...
    Secondary structure from input PDB file:
      23 helices and 13 sheets defined
      36.9% alpha, 18.9% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 0.24
  Creating SS restraints...
    Processing helix  chain 'C' and resid 10 through 21
      removed outlier: 4.211A  pdb=" N   LYS C  14 " --> pdb=" O   ALA C  10 " (cutoff:3.500A)
      removed outlier: 3.590A  pdb=" N   LEU C  15 " --> pdb=" O   GLN C  11 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 29 through 45
      removed outlier: 3.698A  pdb=" N   CYS C  41 " --> pdb=" O   LEU C  37 " (cutoff:3.500A)
      removed outlier: 4.099A  pdb=" N   GLU C  42 " --> pdb=" O   MET C  38 " (cutoff:3.500A)
      removed outlier: 4.253A  pdb=" N   ALA C  43 " --> pdb=" O   ALA C  39 " (cutoff:3.500A)
      removed outlier: 3.873A  pdb=" N   HIS C  44 " --> pdb=" O   TYR C  40 " (cutoff:3.500A)
    Processing helix  chain 'H' and resid 28 through 32
    Processing helix  chain 'R' and resid 38 through 71
      Proline residue:  R  58  - end of helix
      removed outlier: 3.820A  pdb=" N   TRP R  65 " --> pdb=" O   CYS R  61 " (cutoff:3.500A)
    Processing helix  chain 'R' and resid 75 through 87
      removed outlier: 3.774A  pdb=" N   VAL R  79 " --> pdb=" O   ASN R  75 " (cutoff:3.500A)
    Processing helix  chain 'R' and resid 89 through 102
      Proline residue:  R  96  - end of helix
    Processing helix  chain 'R' and resid 112 through 145
    Processing helix  chain 'R' and resid 146 through 154
      removed outlier: 4.126A  pdb=" N   ARG R 151 " --> pdb=" O   ALA R 147 " (cutoff:3.500A)
      removed outlier: 4.892A  pdb=" N   GLY R 152 " --> pdb=" O   LEU R 148 " (cutoff:3.500A)
      removed outlier: 3.624A  pdb=" N   ARG R 153 " --> pdb=" O   GLU R 149 " (cutoff:3.500A)
    Processing helix  chain 'R' and resid 155 through 180
      removed outlier: 3.961A  pdb=" N   LEU R 161 " --> pdb=" O   ARG R 157 " (cutoff:3.500A)
      removed outlier: 4.639A  pdb=" N   ILE R 162 " --> pdb=" O   THR R 158 " (cutoff:3.500A)
      removed outlier: 4.677A  pdb=" N   SER R 163 " --> pdb=" O   ALA R 159 " (cutoff:3.500A)
      removed outlier: 6.199A  pdb=" N   ALA R 164 " --> pdb=" O   ILE R 160 " (cutoff:3.500A)
      removed outlier: 3.832A  pdb=" N   CYS R 165 " --> pdb=" O   LEU R 161 " (cutoff:3.500A)
      Proline residue:  R 176  - end of helix
    Processing helix  chain 'R' and resid 194 through 208
    Processing helix  chain 'R' and resid 208 through 228
    Processing helix  chain 'R' and resid 233 through 271
      Proline residue:  R 257  - end of helix
      removed outlier: 4.622A  pdb=" N   LYS R 265 " --> pdb=" O   VAL R 261 " (cutoff:3.500A)
      removed outlier: 4.593A  pdb=" N   ALA R 266 " --> pdb=" O   LEU R 262 " (cutoff:3.500A)
      removed outlier: 4.447A  pdb=" N   ALA R 267 " --> pdb=" O   LEU R 263 " (cutoff:3.500A)
    Processing helix  chain 'R' and resid 280 through 311
      Proline residue:  R 305  - end of helix
      removed outlier: 3.613A  pdb=" N   ALA R 311 " --> pdb=" O   ILE R 307 " (cutoff:3.500A)
    Processing helix  chain 'R' and resid 313 through 331
      removed outlier: 3.977A  pdb=" N   GLN R 317 " --> pdb=" O   ASP R 313 " (cutoff:3.500A)
    Processing helix  chain 'R' and resid 334 through 346
      removed outlier: 3.840A  pdb=" N   GLU R 346 " --> pdb=" O   ARG R 342 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 6 through 31
    Processing helix  chain 'A' and resid 45 through 53
    Processing helix  chain 'A' and resid 208 through 213
      removed outlier: 4.378A  pdb=" N   HIS A 213 " --> pdb=" O   LYS A 209 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 214 through 216
      No H-bonds generated for 'chain 'A' and resid 214 through 216'
    Processing helix  chain 'A' and resid 241 through 255
    Processing helix  chain 'A' and resid 270 through 278
    Processing helix  chain 'A' and resid 295 through 309
    Processing helix  chain 'A' and resid 331 through 352
      removed outlier: 3.801A  pdb=" N   VAL A 335 " --> pdb=" O   ASN A 331 " (cutoff:3.500A)
    Processing sheet with id=AA1, first strand: chain 'B' and resid 47 through 50
      removed outlier: 7.400A  pdb=" N   ILE B 338 " --> pdb=" O   ARG B  48 " (cutoff:3.500A)
      removed outlier: 5.174A  pdb=" N   THR B  50 " --> pdb=" O   LEU B 336 " (cutoff:3.500A)
      removed outlier: 6.725A  pdb=" N   LEU B 336 " --> pdb=" O   THR B  50 " (cutoff:3.500A)
    Processing sheet with id=AA2, first strand: chain 'B' and resid 60 through 63
      removed outlier: 3.527A  pdb=" N   ALA B  60 " --> pdb=" O   ALA B  73 " (cutoff:3.500A)
      removed outlier: 6.390A  pdb=" N   LEU B  79 " --> pdb=" O   ALA B  92 " (cutoff:3.500A)
      removed outlier: 4.251A  pdb=" N   ALA B  92 " --> pdb=" O   LEU B  79 " (cutoff:3.500A)
      removed outlier: 6.284A  pdb=" N   ILE B  81 " --> pdb=" O   VAL B  90 " (cutoff:3.500A)
    Processing sheet with id=AA3, first strand: chain 'B' and resid 100 through 105
      removed outlier: 3.878A  pdb=" N   THR B 102 " --> pdb=" O   GLY B 115 " (cutoff:3.500A)
      removed outlier: 3.812A  pdb=" N   GLY B 115 " --> pdb=" O   THR B 102 " (cutoff:3.500A)
      removed outlier: 6.120A  pdb=" N   CYS B 121 " --> pdb=" O   GLU B 138 " (cutoff:3.500A)
      removed outlier: 4.436A  pdb=" N   GLU B 138 " --> pdb=" O   CYS B 121 " (cutoff:3.500A)
      removed outlier: 7.013A  pdb=" N   ILE B 123 " --> pdb=" O   SER B 136 " (cutoff:3.500A)
      removed outlier: 4.072A  pdb=" N   ARG B 134 " --> pdb=" O   ASN B 125 " (cutoff:3.500A)
    Processing sheet with id=AA4, first strand: chain 'B' and resid 146 through 150
      removed outlier: 4.130A  pdb=" N   THR B 178 " --> pdb=" O   LEU B 168 " (cutoff:3.500A)
      removed outlier: 6.918A  pdb=" N   ASP B 170 " --> pdb=" O   GLN B 176 " (cutoff:3.500A)
      removed outlier: 6.585A  pdb=" N   GLN B 176 " --> pdb=" O   ASP B 170 " (cutoff:3.500A)
    Processing sheet with id=AA5, first strand: chain 'B' and resid 189 through 192
      removed outlier: 4.058A  pdb=" N   GLN B 220 " --> pdb=" O   LEU B 210 " (cutoff:3.500A)
      removed outlier: 6.390A  pdb=" N   ASP B 212 " --> pdb=" O   CYS B 218 " (cutoff:3.500A)
      removed outlier: 6.236A  pdb=" N   CYS B 218 " --> pdb=" O   ASP B 212 " (cutoff:3.500A)
    Processing sheet with id=AA6, first strand: chain 'B' and resid 231 through 234
      removed outlier: 3.809A  pdb=" N   ALA B 231 " --> pdb=" O   GLY B 244 " (cutoff:3.500A)
      removed outlier: 3.632A  pdb=" N   GLY B 244 " --> pdb=" O   ALA B 231 " (cutoff:3.500A)
      removed outlier: 3.607A  pdb=" N   CYS B 233 " --> pdb=" O   ALA B 242 " (cutoff:3.500A)
      removed outlier: 3.535A  pdb=" N   ALA B 242 " --> pdb=" O   CYS B 233 " (cutoff:3.500A)
      removed outlier: 3.580A  pdb=" N   LEU B 252 " --> pdb=" O   MET B 262 " (cutoff:3.500A)
      removed outlier: 4.606A  pdb=" N   MET B 262 " --> pdb=" O   LEU B 252 " (cutoff:3.500A)
      removed outlier: 7.742A  pdb=" N   ASP B 254 " --> pdb=" O   GLU B 260 " (cutoff:3.500A)
      removed outlier: 7.048A  pdb=" N   GLU B 260 " --> pdb=" O   ASP B 254 " (cutoff:3.500A)
    Processing sheet with id=AA7, first strand: chain 'B' and resid 276 through 278
    Processing sheet with id=AA8, first strand: chain 'H' and resid 3 through 7
      removed outlier: 3.883A  pdb=" N   SER H  21 " --> pdb=" O   SER H   7 " (cutoff:3.500A)
      removed outlier: 3.503A  pdb=" N   LEU H  79 " --> pdb=" O   CYS H  22 " (cutoff:3.500A)
    Processing sheet with id=AA9, first strand: chain 'H' and resid 58 through 60
      removed outlier: 3.701A  pdb=" N   TYR H  59 " --> pdb=" O   TYR H  50 " (cutoff:3.500A)
      removed outlier: 5.825A  pdb=" N   TRP H  47 " --> pdb=" O   ARG H  38 " (cutoff:3.500A)
      removed outlier: 5.792A  pdb=" N   ARG H  38 " --> pdb=" O   TRP H  47 " (cutoff:3.500A)
      removed outlier: 3.588A  pdb=" N   ALA H  49 " --> pdb=" O   TRP H  36 " (cutoff:3.500A)
      removed outlier: 3.741A  pdb=" N   ARG H  98 " --> pdb=" O   PHE H 110 " (cutoff:3.500A)
      removed outlier: 4.507A  pdb=" N   PHE H 110 " --> pdb=" O   ARG H  98 " (cutoff:3.500A)
    Processing sheet with id=AB1, first strand: chain 'H' and resid 129 through 130
    Processing sheet with id=AB2, first strand: chain 'H' and resid 182 through 183
      removed outlier: 6.915A  pdb=" N   TRP H 164 " --> pdb=" O   LEU H 176 " (cutoff:3.500A)
      removed outlier: 4.594A  pdb=" N   TYR H 178 " --> pdb=" O   LEU H 162 " (cutoff:3.500A)
      removed outlier: 6.409A  pdb=" N   LEU H 162 " --> pdb=" O   TYR H 178 " (cutoff:3.500A)
      removed outlier: 3.953A  pdb=" N   GLY H 213 " --> pdb=" O   LEU H 233 " (cutoff:3.500A)
    Processing sheet with id=AB3, first strand: chain 'H' and resid 194 through 195
    Processing sheet with id=AB4, first strand: chain 'A' and resid 185 through 191
      removed outlier: 5.645A  pdb=" N   VAL A  34 " --> pdb=" O   LYS A 197 " (cutoff:3.500A)
      removed outlier: 7.266A  pdb=" N   PHE A 199 " --> pdb=" O   VAL A  34 " (cutoff:3.500A)
      removed outlier: 6.676A  pdb=" N   LEU A  36 " --> pdb=" O   PHE A 199 " (cutoff:3.500A)
      removed outlier: 7.225A  pdb=" N   LYS A  35 " --> pdb=" O   ALA A 220 " (cutoff:3.500A)
      removed outlier: 8.077A  pdb=" N   ILE A 222 " --> pdb=" O   LYS A  35 " (cutoff:3.500A)
      removed outlier: 6.365A  pdb=" N   LEU A  37 " --> pdb=" O   ILE A 222 " (cutoff:3.500A)
      removed outlier: 7.801A  pdb=" N   CYS A 224 " --> pdb=" O   LEU A  37 " (cutoff:3.500A)
      removed outlier: 7.144A  pdb=" N   LEU A  39 " --> pdb=" O   CYS A 224 " (cutoff:3.500A)
      removed outlier: 8.943A  pdb=" N   ALA A 226 " --> pdb=" O   LEU A  39 " (cutoff:3.500A)
      removed outlier: 5.919A  pdb=" N   ILE A 221 " --> pdb=" O   ILE A 265 " (cutoff:3.500A)
      removed outlier: 7.469A  pdb=" N   PHE A 267 " --> pdb=" O   ILE A 221 " (cutoff:3.500A)
      removed outlier: 6.521A  pdb=" N   PHE A 223 " --> pdb=" O   PHE A 267 " (cutoff:3.500A)
      removed outlier: 7.867A  pdb=" N   ASN A 269 " --> pdb=" O   PHE A 223 " (cutoff:3.500A)
      removed outlier: 6.793A  pdb=" N   VAL A 225 " --> pdb=" O   ASN A 269 " (cutoff:3.500A)
      removed outlier: 6.490A  pdb=" N   ILE A 264 " --> pdb=" O   TYR A 320 " (cutoff:3.500A)

    394 hydrogen bonds defined for protein.
    1128 hydrogen bond angles defined for protein.
    Restraints generated for nucleic acids:
      0 hydrogen bonds
      0 hydrogen bond angles
      0 basepair planarities
      0 basepair parallelities
      0 stacking parallelities
  Total time for adding SS restraints: 1.05

  Time building geometry restraints manager: 0.91 seconds

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

  Histogram of bond lengths:
        1.21 -     1.33: 2254
        1.33 -     1.46: 2033
        1.46 -     1.58: 4402
        1.58 -     1.70: 0
        1.70 -     1.83: 89
  Bond restraints: 8778
  Sorted by residual:
  bond pdb=" C11 9HO R 401 "
       pdb=" C12 9HO R 401 "
    ideal  model  delta    sigma   weight residual
    1.455  1.551 -0.096 2.00e-02 2.50e+03 2.30e+01
  bond pdb=" N   LEU R  95 "
       pdb=" CA  LEU R  95 "
    ideal  model  delta    sigma   weight residual
    1.462  1.491 -0.029 7.70e-03 1.69e+04 1.38e+01
  bond pdb=" C   ILE R 210 "
       pdb=" N   PRO R 211 "
    ideal  model  delta    sigma   weight residual
    1.334  1.389 -0.055 1.51e-02 4.39e+03 1.31e+01
  bond pdb=" N   LYS B  57 "
       pdb=" CA  LYS B  57 "
    ideal  model  delta    sigma   weight residual
    1.457  1.497 -0.039 1.29e-02 6.01e+03 9.36e+00
  bond pdb=" N   VAL B 320 "
       pdb=" CA  VAL B 320 "
    ideal  model  delta    sigma   weight residual
    1.458  1.492 -0.035 1.14e-02 7.69e+03 9.32e+00
  ... (remaining 8773 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     7.48: 11883
        7.48 -    14.96: 12
       14.96 -    22.45: 0
       22.45 -    29.93: 0
       29.93 -    37.41: 1
  Bond angle restraints: 11896
  Sorted by residual:
  angle pdb=" C10 9HO R 401 "
        pdb=" C11 9HO R 401 "
        pdb=" C12 9HO R 401 "
      ideal   model   delta    sigma   weight residual
     122.56   85.15   37.41 3.00e+00 1.11e-01 1.55e+02
  angle pdb=" C   GLN H 167 "
        pdb=" N   ARG H 168 "
        pdb=" CA  ARG H 168 "
      ideal   model   delta    sigma   weight residual
     120.49  130.38   -9.89 1.42e+00 4.96e-01 4.85e+01
  angle pdb=" C   LYS A 192 "
        pdb=" CA  LYS A 192 "
        pdb=" CB  LYS A 192 "
      ideal   model   delta    sigma   weight residual
     117.23  110.18    7.05 1.36e+00 5.41e-01 2.68e+01
  angle pdb=" CA  LYS A 192 "
        pdb=" C   LYS A 192 "
        pdb=" N   ASP A 193 "
      ideal   model   delta    sigma   weight residual
     119.98  115.62    4.36 8.50e-01 1.38e+00 2.64e+01
  angle pdb=" C11 9HO R 401 "
        pdb=" C10 9HO R 401 "
        pdb=" C9  9HO R 401 "
      ideal   model   delta    sigma   weight residual
     126.07  111.47   14.60 3.00e+00 1.11e-01 2.37e+01
  ... (remaining 11891 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    35.64: 5067
       35.64 -    71.28: 113
       71.28 -   106.92: 3
      106.92 -   142.56: 0
      142.56 -   178.20: 1
  Dihedral angle restraints: 5184
    sinusoidal: 1972
      harmonic: 3212
  Sorted by residual:
  dihedral pdb=" CB  CYS H  22 "
           pdb=" SG  CYS H  22 "
           pdb=" SG  CYS H  96 "
           pdb=" CB  CYS H  96 "
      ideal   model   delta sinusoidal    sigma   weight residual
      93.00    6.91   86.09     1      1.00e+01 1.00e-02 8.95e+01
  dihedral pdb=" C11 9HO R 401 "
           pdb=" C10 9HO R 401 "
           pdb=" C9  9HO R 401 "
           pdb=" O3  9HO R 401 "
      ideal   model   delta sinusoidal    sigma   weight residual
       1.74  179.94 -178.20     1      3.00e+01 1.11e-03 2.13e+01
  dihedral pdb=" CB  CYS H 147 "
           pdb=" SG  CYS H 147 "
           pdb=" SG  CYS H 217 "
           pdb=" CB  CYS H 217 "
      ideal   model   delta sinusoidal    sigma   weight residual
      93.00   54.22   38.78     1      1.00e+01 1.00e-02 2.12e+01
  ... (remaining 5181 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.090: 1218
       0.090 -    0.180: 134
       0.180 -    0.269: 8
       0.269 -    0.359: 1
       0.359 -    0.449: 2
  Chirality restraints: 1363
  Sorted by residual:
  chirality pdb=" CG  LEU R 262 "
            pdb=" CB  LEU R 262 "
            pdb=" CD1 LEU R 262 "
            pdb=" CD2 LEU R 262 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.59   -2.14   -0.45 2.00e-01 2.50e+01 5.04e+00
  chirality pdb=" CG  LEU R  89 "
            pdb=" CB  LEU R  89 "
            pdb=" CD1 LEU R  89 "
            pdb=" CD2 LEU R  89 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.59   -2.19   -0.40 2.00e-01 2.50e+01 3.98e+00
  chirality pdb=" C9  9HO R 401 "
            pdb=" C10 9HO R 401 "
            pdb=" C8  9HO R 401 "
            pdb=" O3  9HO R 401 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.23    2.50   -0.28 2.00e-01 2.50e+01 1.92e+00
  ... (remaining 1360 not shown)

  Planarity restraints: 1502
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CA  GLN R  70 "   -0.013 2.00e-02 2.50e+03   2.58e-02 6.64e+00
        pdb=" C   GLN R  70 "    0.045 2.00e-02 2.50e+03
        pdb=" O   GLN R  70 "   -0.016 2.00e-02 2.50e+03
        pdb=" N   VAL R  71 "   -0.015 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CA  MET H 180 "    0.012 2.00e-02 2.50e+03   2.32e-02 5.40e+00
        pdb=" C   MET H 180 "   -0.040 2.00e-02 2.50e+03
        pdb=" O   MET H 180 "    0.015 2.00e-02 2.50e+03
        pdb=" N   SER H 181 "    0.014 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   ILE R 210 "   -0.033 5.00e-02 4.00e+02   4.93e-02 3.88e+00
        pdb=" N   PRO R 211 "    0.085 5.00e-02 4.00e+02
        pdb=" CA  PRO R 211 "   -0.025 5.00e-02 4.00e+02
        pdb=" CD  PRO R 211 "   -0.028 5.00e-02 4.00e+02
  ... (remaining 1499 not shown)

  Histogram of nonbonded interaction distances:
        2.25 -     2.78: 1911
        2.78 -     3.31: 8222
        3.31 -     3.84: 14161
        3.84 -     4.37: 15822
        4.37 -     4.90: 27140
  Nonbonded interactions: 67256
  Sorted by model distance:
  nonbonded pdb=" OG  SER B 227 "
            pdb=" OD1 ASP B 228 "
     model   vdw
     2.253 3.040
  nonbonded pdb=" CB  PHE R 123 "
            pdb=" O1  9HO R 401 "
     model   vdw
     2.259 3.440
  nonbonded pdb=" OG  SER B 201 "
            pdb=" NE1 TRP B 211 "
     model   vdw
     2.290 3.120
  nonbonded pdb=" O   PHE A 336 "
            pdb=" OG1 THR A 340 "
     model   vdw
     2.293 3.040
  nonbonded pdb=" NE2 GLN H 167 "
            pdb=" O   ARG H 168 "
     model   vdw
     2.295 3.120
  ... (remaining 67251 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 individual isotropic
Make a string to write initial .geo file
Internal consistency checks
Time:
  Set random seed:                         0.000
  Set model cs if undefined:               0.000
  Decide on map wrapping:                  0.000
  Normalize map: mean=0, sd=1:             0.800
  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:          0.190
  Check model and map are aligned:         0.020
  Set scattering table:                    0.010
  Process input model:                     7.340
  Find NCS groups from input model:        0.020
  Set up NCS constraints:                  0.020
  Set refine NCS operators:                0.000
  Adjust number of macro_cycles:           0.000
  Reset NCS operators:                     0.000
  Extract rigid body selections:           0.000
  Check and reset occupancies:             0.000
  Load rotamer database and sin/cos tables:8.470
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   16.880
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7755
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      :  0.006   0.096   8780  Z= 0.313
  Angle     :  1.055  37.410  11900  Z= 0.572
  Chirality :  0.057   0.449   1363
  Planarity :  0.006   0.049   1502
  Dihedral  : 15.246 178.201   3108
  Min Nonbonded Distance : 2.253

Molprobity Statistics.
  All-atom Clashscore : 8.57
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.41 %
    Favored  : 95.59 %
  Rotamer:
    Outliers :  0.54 %
    Allowed  : 15.87 %
    Favored  : 83.59 %
  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: -1.62 (0.23), residues: 1089
  helix: -0.18 (0.26), residues: 373
  sheet: -0.75 (0.32), residues: 236
  loop : -1.93 (0.25), residues: 480

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.006   0.001   ARG B 256 
 TYR   0.027   0.003   TYR R  91 
 PHE   0.019   0.003   PHE A 189 
 TRP   0.018   0.002   TRP R  98 
 HIS   0.010   0.002   HIS R 242 

Details of bonding type rmsd
  covalent geometry    : bond        0.00582 ( 8778)
  covalent geometry    : angle       1.05451 (11896)
  SS BOND              : bond        0.00344 (    2)
  SS BOND              : angle       2.05772 (    4)
  hydrogen bonds       : bond        0.14549 (  394)
  hydrogen bonds       : angle       7.17662 ( 1128)

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

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

  2178 Ramachandran restraints generated.
    1089 Oldfield, 0 Emsley, 1089 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2178 Ramachandran restraints generated.
    1089 Oldfield, 0 Emsley, 1089 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  75 residues out of total 946 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 70
  time to evaluate  : 0.331 
Fit side-chains
   revert: symmetry clash
REVERT: C   19 LEU cc_start: 0.9058 (mt) cc_final: 0.8842 (mp)
  outliers start: 5
  outliers final: 3
  residues processed: 75
  average time/residue: 0.6948
  time to fit residues: 55.1269
Evaluate side-chains
  50 residues out of total 946 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 3
    poor density    : 47
  time to evaluate  : 0.349 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain R residue  187 PHE
Chi-restraints excluded: chain R residue  335 VAL
Chi-restraints excluded: chain A residue   54 LYS
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 109
   random chunks:
   chunk 108 optimal weight:    5.9990
   chunk 49 optimal weight:   10.0000
   chunk 97 optimal weight:   10.0000
   chunk 53 optimal weight:    0.0020
   chunk 5 optimal weight:    7.9990
   chunk 33 optimal weight:    6.9990
   chunk 65 optimal weight:    4.9990
   chunk 62 optimal weight:    5.9990
   chunk 51 optimal weight:    1.9990
   chunk 100 optimal weight:    3.9990
   chunk 106 optimal weight:   10.0000
   overall best weight:    3.3996

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

Flipped N/Q/H residues before XYZ refinement:
B  75 GLN
C  11 GLN
A 213 HIS
A 255 ASN

Total number of N/Q/H flips: 4

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.2986 r_free = 0.2986 target = 0.062405 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 37)----------------|
| r_work = 0.2846 r_free = 0.2846 target = 0.055620 restraints weight = 39407.308|
|-----------------------------------------------------------------------------|
r_work (start): 0.2833 rms_B_bonded: 2.97
r_work: 0.2756 rms_B_bonded: 3.46 restraints_weight: 0.5000
r_work (final): 0.2756
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8279
moved from start:          0.1498

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.037   8780  Z= 0.177
  Angle     :  0.596   7.058  11900  Z= 0.319
  Chirality :  0.042   0.145   1363
  Planarity :  0.004   0.042   1502
  Dihedral  :  7.192 129.336   1225
  Min Nonbonded Distance : 2.513

Molprobity Statistics.
  All-atom Clashscore : 9.68
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.67 %
    Favored  : 96.33 %
  Rotamer:
    Outliers :  2.59 %
    Allowed  : 15.98 %
    Favored  : 81.43 %
  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: -0.89 (0.24), residues: 1089
  helix:  0.80 (0.27), residues: 378
  sheet: -0.74 (0.30), residues: 260
  loop : -1.67 (0.26), residues: 451

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.005   0.000   ARG A 205 
 TYR   0.016   0.001   TYR R  91 
 PHE   0.017   0.002   PHE H  29 
 TRP   0.016   0.002   TRP B  82 
 HIS   0.004   0.001   HIS H  35 

Details of bonding type rmsd
  covalent geometry    : bond        0.00388 ( 8778)
  covalent geometry    : angle       0.59523 (11896)
  SS BOND              : bond        0.00214 (    2)
  SS BOND              : angle       1.82317 (    4)
  hydrogen bonds       : bond        0.04615 (  394)
  hydrogen bonds       : angle       5.36178 ( 1128)

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

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

  2178 Ramachandran restraints generated.
    1089 Oldfield, 0 Emsley, 1089 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2178 Ramachandran restraints generated.
    1089 Oldfield, 0 Emsley, 1089 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  78 residues out of total 946 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 24
    poor density    : 54
  time to evaluate  : 0.347 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: R  304 ASP cc_start: 0.9125 (t70) cc_final: 0.8813 (t0)
REVERT: A   18 MET cc_start: 0.8429 (tpp) cc_final: 0.8189 (tpp)
REVERT: A  256 ASN cc_start: 0.9022 (m-40) cc_final: 0.8594 (m-40)
  outliers start: 24
  outliers final: 7
  residues processed: 75
  average time/residue: 0.4714
  time to fit residues: 38.1500
Evaluate side-chains
  54 residues out of total 946 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 7
    poor density    : 47
  time to evaluate  : 0.278 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain B residue   47 THR
Chi-restraints excluded: chain B residue  133 VAL
Chi-restraints excluded: chain C residue   30 VAL
Chi-restraints excluded: chain C residue   54 VAL
Chi-restraints excluded: chain R residue  187 PHE
Chi-restraints excluded: chain R residue  261 VAL
Chi-restraints excluded: chain A residue  233 VAL
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 109
   random chunks:
   chunk 54 optimal weight:   20.0000
   chunk 15 optimal weight:    9.9990
   chunk 94 optimal weight:   10.0000
   chunk 50 optimal weight:    9.9990
   chunk 88 optimal weight:    6.9990
   chunk 0 optimal weight:   10.0000
   chunk 93 optimal weight:    8.9990
   chunk 36 optimal weight:    9.9990
   chunk 70 optimal weight:    2.9990
   chunk 38 optimal weight:    8.9990
   chunk 53 optimal weight:    0.0770
   overall best weight:    5.6146

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

Flipped N/Q/H residues before XYZ refinement:
C  11 GLN
R 105 GLN
A 213 HIS

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.2935 r_free = 0.2935 target = 0.059968 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 36)----------------|
| r_work = 0.2789 r_free = 0.2789 target = 0.053201 restraints weight = 39980.909|
|-----------------------------------------------------------------------------|
r_work (start): 0.2779 rms_B_bonded: 2.96
r_work: 0.2702 rms_B_bonded: 3.43 restraints_weight: 0.5000
r_work (final): 0.2702
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8362
moved from start:          0.2012

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.006   0.037   8780  Z= 0.247
  Angle     :  0.617   6.753  11900  Z= 0.332
  Chirality :  0.043   0.163   1363
  Planarity :  0.004   0.039   1502
  Dihedral  :  6.894 118.927   1220
  Min Nonbonded Distance : 2.527

Molprobity Statistics.
  All-atom Clashscore : 10.03
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.68 %
    Favored  : 95.32 %
  Rotamer:
    Outliers :  3.24 %
    Allowed  : 16.52 %
    Favored  : 80.24 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.75 (0.25), residues: 1089
  helix:  0.93 (0.28), residues: 378
  sheet: -0.63 (0.31), residues: 264
  loop : -1.62 (0.27), residues: 447

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.004   0.000   ARG A 205 
 TYR   0.019   0.002   TYR B  59 
 PHE   0.018   0.002   PHE R  38 
 TRP   0.016   0.002   TRP B 339 
 HIS   0.004   0.001   HIS H  35 

Details of bonding type rmsd
  covalent geometry    : bond        0.00567 ( 8778)
  covalent geometry    : angle       0.61606 (11896)
  SS BOND              : bond        0.00317 (    2)
  SS BOND              : angle       1.73139 (    4)
  hydrogen bonds       : bond        0.04870 (  394)
  hydrogen bonds       : angle       5.32403 ( 1128)

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

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

  2178 Ramachandran restraints generated.
    1089 Oldfield, 0 Emsley, 1089 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2178 Ramachandran restraints generated.
    1089 Oldfield, 0 Emsley, 1089 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  77 residues out of total 946 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 30
    poor density    : 47
  time to evaluate  : 0.378 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: B   58 ILE cc_start: 0.8604 (OUTLIER) cc_final: 0.8316 (mp)
REVERT: H  154 LEU cc_start: 0.9722 (OUTLIER) cc_final: 0.9461 (tt)
REVERT: A  256 ASN cc_start: 0.9127 (m-40) cc_final: 0.8707 (m110)
  outliers start: 30
  outliers final: 7
  residues processed: 72
  average time/residue: 0.4255
  time to fit residues: 33.1970
Evaluate side-chains
  54 residues out of total 946 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 9
    poor density    : 45
  time to evaluate  : 0.281 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain B residue   47 THR
Chi-restraints excluded: chain B residue   58 ILE
Chi-restraints excluded: chain B residue  133 VAL
Chi-restraints excluded: chain B residue  327 VAL
Chi-restraints excluded: chain C residue   54 VAL
Chi-restraints excluded: chain H residue  154 LEU
Chi-restraints excluded: chain R residue  187 PHE
Chi-restraints excluded: chain R residue  261 VAL
Chi-restraints excluded: chain A residue  233 VAL
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 109
   random chunks:
   chunk 4 optimal weight:    7.9990
   chunk 49 optimal weight:   10.0000
   chunk 21 optimal weight:    5.9990
   chunk 96 optimal weight:    2.9990
   chunk 36 optimal weight:    4.9990
   chunk 58 optimal weight:    0.9980
   chunk 88 optimal weight:    8.9990
   chunk 20 optimal weight:    9.9990
   chunk 53 optimal weight:    6.9990
   chunk 80 optimal weight:    8.9990
   chunk 33 optimal weight:    6.9990
   overall best weight:    4.3988

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

Flipped N/Q/H residues before XYZ refinement:
C  11 GLN
A 304 GLN
A 347 ASN

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.2947 r_free = 0.2947 target = 0.060411 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 34)----------------|
| r_work = 0.2800 r_free = 0.2800 target = 0.053598 restraints weight = 40419.868|
|-----------------------------------------------------------------------------|
r_work (start): 0.2788 rms_B_bonded: 2.99
r_work: 0.2711 rms_B_bonded: 3.45 restraints_weight: 0.5000
r_work (final): 0.2711
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8356
moved from start:          0.2234

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.034   8780  Z= 0.196
  Angle     :  0.572   6.823  11900  Z= 0.308
  Chirality :  0.042   0.148   1363
  Planarity :  0.003   0.039   1502
  Dihedral  :  6.764 113.499   1220
  Min Nonbonded Distance : 2.430

Molprobity Statistics.
  All-atom Clashscore : 9.33
  Ramachandran Plot:
    Outliers :  0.09 %
    Allowed  :  4.32 %
    Favored  : 95.59 %
  Rotamer:
    Outliers :  3.89 %
    Allowed  : 17.49 %
    Favored  : 78.62 %
  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: -0.57 (0.25), residues: 1089
  helix:  1.05 (0.28), residues: 378
  sheet: -0.73 (0.31), residues: 268
  loop : -1.35 (0.28), residues: 443

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.003   0.000   ARG A 205 
 TYR   0.015   0.001   TYR H 178 
 PHE   0.017   0.002   PHE A 354 
 TRP   0.013   0.001   TRP B 332 
 HIS   0.005   0.001   HIS H  35 

Details of bonding type rmsd
  covalent geometry    : bond        0.00447 ( 8778)
  covalent geometry    : angle       0.57165 (11896)
  SS BOND              : bond        0.00263 (    2)
  SS BOND              : angle       1.51057 (    4)
  hydrogen bonds       : bond        0.04414 (  394)
  hydrogen bonds       : angle       5.15319 ( 1128)

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

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

  2178 Ramachandran restraints generated.
    1089 Oldfield, 0 Emsley, 1089 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2178 Ramachandran restraints generated.
    1089 Oldfield, 0 Emsley, 1089 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  84 residues out of total 946 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 36
    poor density    : 48
  time to evaluate  : 0.305 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: B   58 ILE cc_start: 0.8497 (OUTLIER) cc_final: 0.8243 (mp)
REVERT: B   75 GLN cc_start: 0.9073 (OUTLIER) cc_final: 0.8813 (mm110)
REVERT: H  154 LEU cc_start: 0.9719 (OUTLIER) cc_final: 0.9466 (tt)
REVERT: A  256 ASN cc_start: 0.9202 (m-40) cc_final: 0.8861 (m110)
  outliers start: 36
  outliers final: 9
  residues processed: 78
  average time/residue: 0.4795
  time to fit residues: 40.4696
Evaluate side-chains
  57 residues out of total 946 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 12
    poor density    : 45
  time to evaluate  : 0.233 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain B residue   47 THR
Chi-restraints excluded: chain B residue   58 ILE
Chi-restraints excluded: chain B residue   75 GLN
Chi-restraints excluded: chain B residue  133 VAL
Chi-restraints excluded: chain B residue  327 VAL
Chi-restraints excluded: chain H residue  154 LEU
Chi-restraints excluded: chain R residue   57 VAL
Chi-restraints excluded: chain R residue  142 VAL
Chi-restraints excluded: chain R residue  158 THR
Chi-restraints excluded: chain R residue  187 PHE
Chi-restraints excluded: chain R residue  261 VAL
Chi-restraints excluded: chain A residue  316 THR
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 109
   random chunks:
   chunk 74 optimal weight:    7.9990
   chunk 56 optimal weight:    6.9990
   chunk 0 optimal weight:   10.0000
   chunk 63 optimal weight:   10.0000
   chunk 65 optimal weight:    8.9990
   chunk 29 optimal weight:   20.0000
   chunk 70 optimal weight:    5.9990
   chunk 32 optimal weight:    0.5980
   chunk 99 optimal weight:    1.9990
   chunk 98 optimal weight:    6.9990
   chunk 61 optimal weight:    9.9990
   overall best weight:    4.5188

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

Flipped N/Q/H residues before XYZ refinement:
C  11 GLN
R  73 GLN
A 213 HIS
A 347 ASN

Total number of N/Q/H flips: 4

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.2942 r_free = 0.2942 target = 0.060223 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 34)----------------|
| r_work = 0.2793 r_free = 0.2793 target = 0.053375 restraints weight = 40257.223|
|-----------------------------------------------------------------------------|
r_work (start): 0.2782 rms_B_bonded: 2.99
r_work: 0.2705 rms_B_bonded: 3.45 restraints_weight: 0.5000
r_work (final): 0.2705
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8364
moved from start:          0.2381

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.034   8780  Z= 0.202
  Angle     :  0.579   7.586  11900  Z= 0.309
  Chirality :  0.042   0.189   1363
  Planarity :  0.003   0.039   1502
  Dihedral  :  6.742 110.773   1220
  Min Nonbonded Distance : 2.453

Molprobity Statistics.
  All-atom Clashscore : 9.33
  Ramachandran Plot:
    Outliers :  0.09 %
    Allowed  :  4.50 %
    Favored  : 95.41 %
  Rotamer:
    Outliers :  3.78 %
    Allowed  : 18.79 %
    Favored  : 77.43 %
  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: -0.57 (0.25), residues: 1089
  helix:  1.08 (0.28), residues: 378
  sheet: -0.77 (0.31), residues: 261
  loop : -1.34 (0.28), residues: 450

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.005   0.000   ARG A 205 
 TYR   0.015   0.002   TYR H 178 
 PHE   0.016   0.002   PHE R  38 
 TRP   0.012   0.001   TRP B 332 
 HIS   0.005   0.001   HIS H  35 

Details of bonding type rmsd
  covalent geometry    : bond        0.00462 ( 8778)
  covalent geometry    : angle       0.57856 (11896)
  SS BOND              : bond        0.00270 (    2)
  SS BOND              : angle       1.47029 (    4)
  hydrogen bonds       : bond        0.04422 (  394)
  hydrogen bonds       : angle       5.10804 ( 1128)

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

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

  2178 Ramachandran restraints generated.
    1089 Oldfield, 0 Emsley, 1089 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2178 Ramachandran restraints generated.
    1089 Oldfield, 0 Emsley, 1089 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  82 residues out of total 946 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 35
    poor density    : 47
  time to evaluate  : 0.326 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: H  154 LEU cc_start: 0.9722 (OUTLIER) cc_final: 0.9478 (tt)
REVERT: A  256 ASN cc_start: 0.9235 (m-40) cc_final: 0.8948 (m110)
  outliers start: 35
  outliers final: 13
  residues processed: 76
  average time/residue: 0.4643
  time to fit residues: 38.2273
Evaluate side-chains
  57 residues out of total 946 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 14
    poor density    : 43
  time to evaluate  : 0.315 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain B residue   47 THR
Chi-restraints excluded: chain B residue   55 LEU
Chi-restraints excluded: chain B residue  133 VAL
Chi-restraints excluded: chain B residue  327 VAL
Chi-restraints excluded: chain H residue   57 THR
Chi-restraints excluded: chain H residue  154 LEU
Chi-restraints excluded: chain R residue   57 VAL
Chi-restraints excluded: chain R residue   69 LEU
Chi-restraints excluded: chain R residue  142 VAL
Chi-restraints excluded: chain R residue  158 THR
Chi-restraints excluded: chain R residue  187 PHE
Chi-restraints excluded: chain R residue  261 VAL
Chi-restraints excluded: chain A residue  233 VAL
Chi-restraints excluded: chain A residue  316 THR
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 109
   random chunks:
   chunk 92 optimal weight:    0.4980
   chunk 2 optimal weight:    0.7980
   chunk 36 optimal weight:    3.9990
   chunk 55 optimal weight:   10.0000
   chunk 25 optimal weight:    9.9990
   chunk 88 optimal weight:   10.0000
   chunk 100 optimal weight:    7.9990
   chunk 93 optimal weight:    4.9990
   chunk 19 optimal weight:    8.9990
   chunk 3 optimal weight:    2.9990
   chunk 43 optimal weight:   10.0000
   overall best weight:    2.6586

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

Flipped N/Q/H residues before XYZ refinement:
B  75 GLN
C  11 GLN
R  73 GLN
** A 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.2971 r_free = 0.2971 target = 0.061468 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 32)----------------|
| r_work = 0.2823 r_free = 0.2823 target = 0.054592 restraints weight = 39800.458|
|-----------------------------------------------------------------------------|
r_work (start): 0.2812 rms_B_bonded: 3.00
r_work: 0.2737 rms_B_bonded: 3.47 restraints_weight: 0.5000
r_work (final): 0.2737
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8330
moved from start:          0.2478

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.028   8780  Z= 0.135
  Angle     :  0.543   9.430  11900  Z= 0.286
  Chirality :  0.041   0.159   1363
  Planarity :  0.003   0.037   1502
  Dihedral  :  6.607 108.277   1220
  Min Nonbonded Distance : 2.456

Molprobity Statistics.
  All-atom Clashscore : 8.80
  Ramachandran Plot:
    Outliers :  0.09 %
    Allowed  :  4.22 %
    Favored  : 95.68 %
  Rotamer:
    Outliers :  2.38 %
    Allowed  : 21.17 %
    Favored  : 76.46 %
  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: -0.38 (0.26), residues: 1089
  helix:  1.29 (0.28), residues: 375
  sheet: -0.77 (0.31), residues: 263
  loop : -1.19 (0.28), residues: 451

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.003   0.000   ARG A 205 
 TYR   0.013   0.001   TYR H 178 
 PHE   0.011   0.001   PHE H  29 
 TRP   0.013   0.001   TRP B 332 
 HIS   0.005   0.001   HIS H  35 

Details of bonding type rmsd
  covalent geometry    : bond        0.00301 ( 8778)
  covalent geometry    : angle       0.54273 (11896)
  SS BOND              : bond        0.00176 (    2)
  SS BOND              : angle       1.11707 (    4)
  hydrogen bonds       : bond        0.03986 (  394)
  hydrogen bonds       : angle       4.88728 ( 1128)

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

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

  2178 Ramachandran restraints generated.
    1089 Oldfield, 0 Emsley, 1089 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2178 Ramachandran restraints generated.
    1089 Oldfield, 0 Emsley, 1089 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  68 residues out of total 946 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 22
    poor density    : 46
  time to evaluate  : 0.353 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: H  154 LEU cc_start: 0.9718 (OUTLIER) cc_final: 0.9477 (tt)
REVERT: A  256 ASN cc_start: 0.9204 (m-40) cc_final: 0.8927 (m110)
  outliers start: 22
  outliers final: 9
  residues processed: 67
  average time/residue: 0.4925
  time to fit residues: 35.6297
Evaluate side-chains
  52 residues out of total 946 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 10
    poor density    : 42
  time to evaluate  : 0.299 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain B residue   47 THR
Chi-restraints excluded: chain B residue   55 LEU
Chi-restraints excluded: chain B residue  133 VAL
Chi-restraints excluded: chain H residue  154 LEU
Chi-restraints excluded: chain R residue   57 VAL
Chi-restraints excluded: chain R residue  142 VAL
Chi-restraints excluded: chain R residue  158 THR
Chi-restraints excluded: chain R residue  187 PHE
Chi-restraints excluded: chain R residue  261 VAL
Chi-restraints excluded: chain A residue  233 VAL
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 109
   random chunks:
   chunk 95 optimal weight:    3.9990
   chunk 3 optimal weight:    7.9990
   chunk 38 optimal weight:    9.9990
   chunk 14 optimal weight:    9.9990
   chunk 32 optimal weight:    0.0060
   chunk 62 optimal weight:    8.9990
   chunk 92 optimal weight:    7.9990
   chunk 103 optimal weight:    8.9990
   chunk 10 optimal weight:    5.9990
   chunk 99 optimal weight:   10.0000
   chunk 69 optimal weight:   10.0000
   overall best weight:    5.2004

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

Flipped N/Q/H residues before XYZ refinement:
C  11 GLN
R  73 GLN
** A 347 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 = 0.2935 r_free = 0.2935 target = 0.059921 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 31)----------------|
| r_work = 0.2785 r_free = 0.2785 target = 0.053064 restraints weight = 40400.807|
|-----------------------------------------------------------------------------|
r_work (start): 0.2773 rms_B_bonded: 3.02
r_work: 0.2696 rms_B_bonded: 3.46 restraints_weight: 0.5000
r_work (final): 0.2696
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8372
moved from start:          0.2513

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.035   8780  Z= 0.226
  Angle     :  0.599   8.682  11900  Z= 0.316
  Chirality :  0.043   0.166   1363
  Planarity :  0.004   0.038   1502
  Dihedral  :  6.633 107.226   1220
  Min Nonbonded Distance : 2.426

Molprobity Statistics.
  All-atom Clashscore : 9.39
  Ramachandran Plot:
    Outliers :  0.09 %
    Allowed  :  4.59 %
    Favored  : 95.32 %
  Rotamer:
    Outliers :  3.13 %
    Allowed  : 20.95 %
    Favored  : 75.92 %
  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: -0.59 (0.25), residues: 1089
  helix:  1.08 (0.28), residues: 379
  sheet: -0.93 (0.30), residues: 277
  loop : -1.28 (0.28), residues: 433

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG A 205 
 TYR   0.016   0.002   TYR H  50 
 PHE   0.018   0.002   PHE R  38 
 TRP   0.013   0.002   TRP B 339 
 HIS   0.004   0.001   HIS H  35 

Details of bonding type rmsd
  covalent geometry    : bond        0.00517 ( 8778)
  covalent geometry    : angle       0.59884 (11896)
  SS BOND              : bond        0.00294 (    2)
  SS BOND              : angle       1.48185 (    4)
  hydrogen bonds       : bond        0.04459 (  394)
  hydrogen bonds       : angle       5.08587 ( 1128)

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

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

  2178 Ramachandran restraints generated.
    1089 Oldfield, 0 Emsley, 1089 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2178 Ramachandran restraints generated.
    1089 Oldfield, 0 Emsley, 1089 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  73 residues out of total 946 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 29
    poor density    : 44
  time to evaluate  : 0.365 
Fit side-chains
   revert: symmetry clash
REVERT: H  154 LEU cc_start: 0.9717 (OUTLIER) cc_final: 0.9461 (tt)
REVERT: A  256 ASN cc_start: 0.9201 (m-40) cc_final: 0.8913 (m110)
  outliers start: 29
  outliers final: 15
  residues processed: 73
  average time/residue: 0.5006
  time to fit residues: 39.6097
Evaluate side-chains
  57 residues out of total 946 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 16
    poor density    : 41
  time to evaluate  : 0.348 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain B residue   47 THR
Chi-restraints excluded: chain B residue   55 LEU
Chi-restraints excluded: chain B residue  133 VAL
Chi-restraints excluded: chain B residue  327 VAL
Chi-restraints excluded: chain C residue   30 VAL
Chi-restraints excluded: chain H residue   57 THR
Chi-restraints excluded: chain H residue  154 LEU
Chi-restraints excluded: chain H residue  162 LEU
Chi-restraints excluded: chain R residue   57 VAL
Chi-restraints excluded: chain R residue   69 LEU
Chi-restraints excluded: chain R residue  142 VAL
Chi-restraints excluded: chain R residue  158 THR
Chi-restraints excluded: chain R residue  187 PHE
Chi-restraints excluded: chain R residue  261 VAL
Chi-restraints excluded: chain A residue  233 VAL
Chi-restraints excluded: chain A residue  316 THR
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 109
   random chunks:
   chunk 21 optimal weight:    8.9990
   chunk 24 optimal weight:    2.9990
   chunk 30 optimal weight:    4.9990
   chunk 11 optimal weight:    9.9990
   chunk 17 optimal weight:    4.9990
   chunk 99 optimal weight:    1.9990
   chunk 67 optimal weight:    0.9980
   chunk 45 optimal weight:   10.0000
   chunk 43 optimal weight:    6.9990
   chunk 41 optimal weight:    4.9990
   chunk 74 optimal weight:    0.7980
   overall best weight:    2.3586

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

Flipped N/Q/H residues before XYZ refinement:
B  75 GLN
C  11 GLN
R  73 GLN
** A 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.2979 r_free = 0.2979 target = 0.061689 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 36)----------------|
| r_work = 0.2830 r_free = 0.2830 target = 0.054794 restraints weight = 39573.164|
|-----------------------------------------------------------------------------|
r_work (start): 0.2819 rms_B_bonded: 3.00
r_work: 0.2744 rms_B_bonded: 3.48 restraints_weight: 0.5000
r_work (final): 0.2744
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8326
moved from start:          0.2599

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.027   8780  Z= 0.125
  Angle     :  0.550   9.321  11900  Z= 0.287
  Chirality :  0.041   0.160   1363
  Planarity :  0.003   0.036   1502
  Dihedral  :  6.533 106.218   1220
  Min Nonbonded Distance : 2.419

Molprobity Statistics.
  All-atom Clashscore : 8.74
  Ramachandran Plot:
    Outliers :  0.09 %
    Allowed  :  3.95 %
    Favored  : 95.96 %
  Rotamer:
    Outliers :  2.27 %
    Allowed  : 22.14 %
    Favored  : 75.59 %
  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: -0.41 (0.25), residues: 1089
  helix:  1.31 (0.28), residues: 380
  sheet: -0.82 (0.30), residues: 271
  loop : -1.27 (0.27), residues: 438

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.003   0.000   ARG A 205 
 TYR   0.013   0.001   TYR H 178 
 PHE   0.011   0.001   PHE H  80 
 TRP   0.013   0.001   TRP B 332 
 HIS   0.005   0.001   HIS H  35 

Details of bonding type rmsd
  covalent geometry    : bond        0.00276 ( 8778)
  covalent geometry    : angle       0.54993 (11896)
  SS BOND              : bond        0.00162 (    2)
  SS BOND              : angle       1.04365 (    4)
  hydrogen bonds       : bond        0.03894 (  394)
  hydrogen bonds       : angle       4.82585 ( 1128)

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

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

  2178 Ramachandran restraints generated.
    1089 Oldfield, 0 Emsley, 1089 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2178 Ramachandran restraints generated.
    1089 Oldfield, 0 Emsley, 1089 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  63 residues out of total 946 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 21
    poor density    : 42
  time to evaluate  : 0.368 
Fit side-chains
   revert: symmetry clash
REVERT: H  154 LEU cc_start: 0.9718 (OUTLIER) cc_final: 0.9474 (tt)
REVERT: A  256 ASN cc_start: 0.9141 (m-40) cc_final: 0.8860 (m110)
  outliers start: 21
  outliers final: 13
  residues processed: 62
  average time/residue: 0.5289
  time to fit residues: 35.4357
Evaluate side-chains
  56 residues out of total 946 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 14
    poor density    : 42
  time to evaluate  : 0.342 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain B residue   47 THR
Chi-restraints excluded: chain B residue   55 LEU
Chi-restraints excluded: chain B residue  133 VAL
Chi-restraints excluded: chain H residue   57 THR
Chi-restraints excluded: chain H residue  154 LEU
Chi-restraints excluded: chain H residue  162 LEU
Chi-restraints excluded: chain R residue   57 VAL
Chi-restraints excluded: chain R residue   69 LEU
Chi-restraints excluded: chain R residue  142 VAL
Chi-restraints excluded: chain R residue  158 THR
Chi-restraints excluded: chain R residue  187 PHE
Chi-restraints excluded: chain R residue  261 VAL
Chi-restraints excluded: chain A residue  233 VAL
Chi-restraints excluded: chain A residue  316 THR
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 109
   random chunks:
   chunk 37 optimal weight:    5.9990
   chunk 68 optimal weight:   10.0000
   chunk 104 optimal weight:    7.9990
   chunk 15 optimal weight:    5.9990
   chunk 20 optimal weight:    1.9990
   chunk 27 optimal weight:    3.9990
   chunk 57 optimal weight:    6.9990
   chunk 39 optimal weight:    0.8980
   chunk 93 optimal weight:    5.9990
   chunk 34 optimal weight:   10.0000
   chunk 2 optimal weight:    9.9990
   overall best weight:    3.7788

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

Flipped N/Q/H residues before XYZ refinement:
B  75 GLN
C  11 GLN
** A 347 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 = 0.2959 r_free = 0.2959 target = 0.060795 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 32)----------------|
| r_work = 0.2809 r_free = 0.2809 target = 0.053917 restraints weight = 39811.066|
|-----------------------------------------------------------------------------|
r_work (start): 0.2796 rms_B_bonded: 3.01
r_work: 0.2720 rms_B_bonded: 3.46 restraints_weight: 0.5000
r_work (final): 0.2720
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8373
moved from start:          0.2606

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.031   8780  Z= 0.174
  Angle     :  0.579   9.826  11900  Z= 0.300
  Chirality :  0.042   0.151   1363
  Planarity :  0.003   0.038   1502
  Dihedral  :  6.503 104.087   1220
  Min Nonbonded Distance : 2.448

Molprobity Statistics.
  All-atom Clashscore : 8.98
  Ramachandran Plot:
    Outliers :  0.09 %
    Allowed  :  4.59 %
    Favored  : 95.32 %
  Rotamer:
    Outliers :  1.94 %
    Allowed  : 22.14 %
    Favored  : 75.92 %
  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: -0.46 (0.25), residues: 1089
  helix:  1.24 (0.28), residues: 380
  sheet: -0.83 (0.30), residues: 270
  loop : -1.28 (0.27), residues: 439

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG A 205 
 TYR   0.014   0.001   TYR H 178 
 PHE   0.015   0.002   PHE R  38 
 TRP   0.010   0.001   TRP B 332 
 HIS   0.005   0.001   HIS H  35 

Details of bonding type rmsd
  covalent geometry    : bond        0.00396 ( 8778)
  covalent geometry    : angle       0.57883 (11896)
  SS BOND              : bond        0.00234 (    2)
  SS BOND              : angle       1.27758 (    4)
  hydrogen bonds       : bond        0.04138 (  394)
  hydrogen bonds       : angle       4.89642 ( 1128)

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

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

  2178 Ramachandran restraints generated.
    1089 Oldfield, 0 Emsley, 1089 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2178 Ramachandran restraints generated.
    1089 Oldfield, 0 Emsley, 1089 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  62 residues out of total 946 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 18
    poor density    : 44
  time to evaluate  : 0.401 
Fit side-chains
   revert: symmetry clash
REVERT: H  154 LEU cc_start: 0.9731 (OUTLIER) cc_final: 0.9489 (tt)
REVERT: R   73 GLN cc_start: 0.9393 (mt0) cc_final: 0.8773 (pp30)
REVERT: A  256 ASN cc_start: 0.9207 (m-40) cc_final: 0.8946 (m110)
  outliers start: 18
  outliers final: 15
  residues processed: 62
  average time/residue: 0.5653
  time to fit residues: 37.8279
Evaluate side-chains
  56 residues out of total 946 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 16
    poor density    : 40
  time to evaluate  : 0.279 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain B residue   47 THR
Chi-restraints excluded: chain B residue   55 LEU
Chi-restraints excluded: chain B residue  133 VAL
Chi-restraints excluded: chain B residue  327 VAL
Chi-restraints excluded: chain C residue   30 VAL
Chi-restraints excluded: chain H residue   57 THR
Chi-restraints excluded: chain H residue  154 LEU
Chi-restraints excluded: chain H residue  162 LEU
Chi-restraints excluded: chain R residue   57 VAL
Chi-restraints excluded: chain R residue   69 LEU
Chi-restraints excluded: chain R residue  142 VAL
Chi-restraints excluded: chain R residue  158 THR
Chi-restraints excluded: chain R residue  187 PHE
Chi-restraints excluded: chain R residue  261 VAL
Chi-restraints excluded: chain A residue  233 VAL
Chi-restraints excluded: chain A residue  316 THR
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 109
   random chunks:
   chunk 32 optimal weight:    6.9990
   chunk 22 optimal weight:    6.9990
   chunk 41 optimal weight:    5.9990
   chunk 49 optimal weight:   10.0000
   chunk 20 optimal weight:    4.9990
   chunk 18 optimal weight:    4.9990
   chunk 98 optimal weight:    3.9990
   chunk 52 optimal weight:    2.9990
   chunk 76 optimal weight:   20.0000
   chunk 71 optimal weight:    0.9990
   chunk 53 optimal weight:    0.0020
   overall best weight:    2.5996

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

Flipped N/Q/H residues before XYZ refinement:
C  11 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.2979 r_free = 0.2979 target = 0.061606 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 33)----------------|
| r_work = 0.2830 r_free = 0.2830 target = 0.054722 restraints weight = 39466.512|
|-----------------------------------------------------------------------------|
r_work (start): 0.2818 rms_B_bonded: 2.99
r_work: 0.2743 rms_B_bonded: 3.47 restraints_weight: 0.5000
r_work (final): 0.2743
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8354
moved from start:          0.2657

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.028   8780  Z= 0.134
  Angle     :  0.561   9.841  11900  Z= 0.290
  Chirality :  0.041   0.152   1363
  Planarity :  0.003   0.036   1502
  Dihedral  :  6.450 102.588   1220
  Min Nonbonded Distance : 2.419

Molprobity Statistics.
  All-atom Clashscore : 8.92
  Ramachandran Plot:
    Outliers :  0.09 %
    Allowed  :  4.22 %
    Favored  : 95.68 %
  Rotamer:
    Outliers :  1.94 %
    Allowed  : 22.03 %
    Favored  : 76.03 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.38 (0.25), residues: 1089
  helix:  1.37 (0.28), residues: 380
  sheet: -0.77 (0.31), residues: 269
  loop : -1.31 (0.28), residues: 440

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.004   0.000   ARG A 205 
 TYR   0.013   0.001   TYR H 178 
 PHE   0.011   0.001   PHE H  80 
 TRP   0.011   0.001   TRP B 332 
 HIS   0.005   0.001   HIS H  35 

Details of bonding type rmsd
  covalent geometry    : bond        0.00300 ( 8778)
  covalent geometry    : angle       0.56051 (11896)
  SS BOND              : bond        0.00192 (    2)
  SS BOND              : angle       1.11057 (    4)
  hydrogen bonds       : bond        0.03894 (  394)
  hydrogen bonds       : angle       4.78002 ( 1128)

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

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

  2178 Ramachandran restraints generated.
    1089 Oldfield, 0 Emsley, 1089 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2178 Ramachandran restraints generated.
    1089 Oldfield, 0 Emsley, 1089 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  60 residues out of total 946 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 18
    poor density    : 42
  time to evaluate  : 0.356 
Fit side-chains
   revert: symmetry clash
REVERT: H  154 LEU cc_start: 0.9726 (OUTLIER) cc_final: 0.9480 (tt)
REVERT: R   73 GLN cc_start: 0.9385 (mt0) cc_final: 0.8770 (pp30)
REVERT: A  256 ASN cc_start: 0.9166 (m-40) cc_final: 0.8905 (m110)
  outliers start: 18
  outliers final: 14
  residues processed: 60
  average time/residue: 0.5567
  time to fit residues: 36.0139
Evaluate side-chains
  56 residues out of total 946 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 15
    poor density    : 41
  time to evaluate  : 0.341 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain B residue   47 THR
Chi-restraints excluded: chain B residue   55 LEU
Chi-restraints excluded: chain B residue  133 VAL
Chi-restraints excluded: chain C residue   30 VAL
Chi-restraints excluded: chain H residue   57 THR
Chi-restraints excluded: chain H residue  154 LEU
Chi-restraints excluded: chain H residue  162 LEU
Chi-restraints excluded: chain R residue   57 VAL
Chi-restraints excluded: chain R residue   69 LEU
Chi-restraints excluded: chain R residue  142 VAL
Chi-restraints excluded: chain R residue  158 THR
Chi-restraints excluded: chain R residue  187 PHE
Chi-restraints excluded: chain R residue  261 VAL
Chi-restraints excluded: chain A residue  233 VAL
Chi-restraints excluded: chain A residue  316 THR
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 109
   random chunks:
   chunk 42 optimal weight:    0.9990
   chunk 77 optimal weight:    7.9990
   chunk 79 optimal weight:    4.9990
   chunk 6 optimal weight:    3.9990
   chunk 98 optimal weight:    3.9990
   chunk 45 optimal weight:    9.9990
   chunk 47 optimal weight:    4.9990
   chunk 15 optimal weight:    3.9990
   chunk 78 optimal weight:    1.9990
   chunk 32 optimal weight:    6.9990
   chunk 35 optimal weight:    4.9990
   overall best weight:    2.9990

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

Flipped N/Q/H residues before XYZ refinement:
B  75 GLN
C  11 GLN
** A 347 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 = 0.2972 r_free = 0.2972 target = 0.061298 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 41)----------------|
| r_work = 0.2823 r_free = 0.2823 target = 0.054406 restraints weight = 39908.265|
|-----------------------------------------------------------------------------|
r_work (start): 0.2811 rms_B_bonded: 3.00
r_work: 0.2735 rms_B_bonded: 3.48 restraints_weight: 0.5000
r_work (final): 0.2735
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8366
moved from start:          0.2678

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.028   8780  Z= 0.147
  Angle     :  0.564   9.399  11900  Z= 0.292
  Chirality :  0.041   0.145   1363
  Planarity :  0.003   0.038   1502
  Dihedral  :  6.416 100.189   1220
  Min Nonbonded Distance : 2.400

Molprobity Statistics.
  All-atom Clashscore : 8.92
  Ramachandran Plot:
    Outliers :  0.09 %
    Allowed  :  4.22 %
    Favored  : 95.68 %
  Rotamer:
    Outliers :  1.73 %
    Allowed  : 22.14 %
    Favored  : 76.13 %
  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: -0.39 (0.25), residues: 1089
  helix:  1.35 (0.28), residues: 380
  sheet: -0.77 (0.31), residues: 269
  loop : -1.32 (0.28), residues: 440

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.004   0.000   ARG A 205 
 TYR   0.013   0.001   TYR H 178 
 PHE   0.013   0.001   PHE R  38 
 TRP   0.010   0.001   TRP B 332 
 HIS   0.005   0.001   HIS H  35 

Details of bonding type rmsd
  covalent geometry    : bond        0.00330 ( 8778)
  covalent geometry    : angle       0.56400 (11896)
  SS BOND              : bond        0.00211 (    2)
  SS BOND              : angle       1.21255 (    4)
  hydrogen bonds       : bond        0.03969 (  394)
  hydrogen bonds       : angle       4.79630 ( 1128)
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 2309.28 seconds
wall clock time: 40 minutes 25.74 seconds (2425.74 seconds total)