Starting phenix.real_space_refine
on Tue Apr 29 07:19:52 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/8hdp_34677/04_2025/8hdp_34677.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/8hdp_34677/04_2025/8hdp_34677.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=3.2
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/cci-nas-00/data/ceres_data/8hdp_34677/04_2025/8hdp_34677.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/8hdp_34677/04_2025/8hdp_34677.map"
    model {
      file = "/net/cci-nas-00/data/ceres_data/8hdp_34677/04_2025/8hdp_34677.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/8hdp_34677/04_2025/8hdp_34677.cif"
  }
  resolution = 3.2
  write_initial_geo_file = False
  refinement {
    macro_cycles = 10
  }
  qi {
    qm_restraints {
      package {
        program = *test
      }
    }
  }


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

Validating inputs
Origin is already at (0, 0, 0), no shifts will be applied
-------------------------------------------------------------------------------
Processing inputs
*****************
Set random seed
  Set to: 0
Set model cs if undefined
Decide on map wrapping
  Map wrapping is set to: False
Normalize map: mean=0, sd=1
  Input map: mean=   0.000 sd=   0.004
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      53      5.16       5
     C    5280      2.51       5
     N    1430      2.21       5
     O    1519      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 1 residue(s): 0.03s

  Monomer Library directory:
    "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5669/modules/chem_data/mon_lib"
  Total number of atoms: 8282
  Number of models: 1
  Model: ""
    Number of chains: 6
    Chain: "A"
      Number of atoms: 1985
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 238, 1985
          Classifications: {'peptide': 238}
          Modifications used: {'COO': 1}
          Incomplete info: {'truncation_to_alanine': 1}
          Link IDs: {'PTRANS': 6, 'TRANS': 231}
          Unresolved non-hydrogen bonds: 4
          Unresolved non-hydrogen angles: 4
          Unresolved non-hydrogen dihedrals: 4
    Chain: "B"
      Number of atoms: 2594
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 338, 2594
          Classifications: {'peptide': 338}
          Incomplete info: {'truncation_to_alanine': 1}
          Link IDs: {'PTRANS': 5, 'TRANS': 332}
          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: "G"
      Number of atoms: 436
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 57, 436
          Classifications: {'peptide': 57}
          Link IDs: {'PTRANS': 4, 'TRANS': 52}
    Chain: "N"
      Number of atoms: 970
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 128, 970
          Classifications: {'peptide': 128}
          Incomplete info: {'truncation_to_alanine': 1}
          Link IDs: {'PTRANS': 5, 'TRANS': 122}
          Unresolved non-hydrogen bonds: 3
          Unresolved non-hydrogen angles: 3
          Unresolved non-hydrogen dihedrals: 3
    Chain: "R"
      Number of atoms: 2166
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 280, 2166
          Classifications: {'peptide': 280}
          Incomplete info: {'truncation_to_alanine': 4}
          Link IDs: {'PTRANS': 11, 'TRANS': 268}
          Chain breaks: 2
          Unresolved chain link angles: 1
          Unresolved non-hydrogen bonds: 15
          Unresolved non-hydrogen angles: 17
          Unresolved non-hydrogen dihedrals: 14
          Planarities with less than four sites: {'GLU:plan': 1}
          Unresolved non-hydrogen planarities: 4
    Chain: "R"
      Number of atoms: 131
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 5, 131
          Unusual residues: {'ADN%rna3p': 1, 'CLR': 4}
          Classifications: {'undetermined': 5}
          Modifications used: {'rna3p': 1}
          Link IDs: {None: 4}
  Time building chain proxies: 5.79, per 1000 atoms: 0.70
  Number of scatterers: 8282
  At special positions: 0
  Unit cell: (95.68, 76.96, 130, 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      53     16.00
     O    1519      8.00
     N    1430      7.00
     C    5280      6.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: pdb=" SG  CYS N  22 " - pdb=" SG  CYS N  96 " distance=2.03
    Simple disulfide: pdb=" SG  CYS N  99 " - pdb=" SG  CYS N 107 " distance=2.03
    Simple disulfide: pdb=" SG  CYS R  78 " - pdb=" SG  CYS R 171 " distance=2.03

  Automatic linking
    Parameters for automatic linking
      Linking & cutoffs
        Metal                : Auto  - 3.00
        Amino acid           : True  - 1.90
        Carbohydrate         : True  - 1.99
        Ligands              : True  - 1.99
        Small molecules      : False - 1.98
        Amino acid - RNA/DNA : False
      
  Number of custom bonds: simple=0, symmetry=0
  Time building additional restraints: 2.47
  Conformation dependent library (CDL) restraints added in 1.1 seconds
  

  2054 Ramachandran restraints generated.
    1027 Oldfield, 0 Emsley, 1027 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  1960

  Finding SS restraints...
    Secondary structure from input PDB file:
      28 helices and 10 sheets defined
      42.8% alpha, 20.0% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 1.03
  Creating SS restraints...
    Processing helix  chain 'A' and resid 9 through 39
      removed outlier: 4.267A  pdb=" N   GLU A  15 " --> pdb=" O   ASP A  11 " (cutoff:3.500A)
      removed outlier: 3.794A  pdb=" N   VAL A  36 " --> pdb=" O   LYS A  32 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 52 through 56
    Processing helix  chain 'A' and resid 95 through 101
    Processing helix  chain 'A' and resid 114 through 130
      removed outlier: 3.636A  pdb=" N   GLN A 119 " --> pdb=" O   TYR A 115 " (cutoff:3.500A)
      removed outlier: 4.589A  pdb=" N   GLU A 120 " --> pdb=" O   ASN A 116 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 145 through 156
      removed outlier: 3.511A  pdb=" N   GLY A 156 " --> pdb=" O   LYS A 152 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 159 through 164
      removed outlier: 4.243A  pdb=" N   TYR A 163 " --> pdb=" O   LYS A 159 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 165 through 170
      removed outlier: 3.537A  pdb=" N   TYR A 170 " --> pdb=" O   PHE A 167 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 183 through 203
    Processing helix  chain 'A' and resid 222 through 243
    Processing helix  chain 'B' and resid 4 through 26
    Processing helix  chain 'B' and resid 29 through 34
    Processing helix  chain 'G' and resid 7 through 24
      removed outlier: 3.556A  pdb=" N   ASN G  24 " --> pdb=" O   LYS G  20 " (cutoff:3.500A)
    Processing helix  chain 'G' and resid 29 through 45
      removed outlier: 3.777A  pdb=" N   ALA G  33 " --> pdb=" O   LYS G  29 " (cutoff:3.500A)
    Processing helix  chain 'N' and resid 28 through 32
      removed outlier: 3.702A  pdb=" N   TYR N  32 " --> pdb=" O   PHE N  29 " (cutoff:3.500A)
    Processing helix  chain 'N' and resid 87 through 91
      removed outlier: 3.825A  pdb=" N   THR N  91 " --> pdb=" O   PRO N  88 " (cutoff:3.500A)
    Processing helix  chain 'R' and resid 6 through 35
    Processing helix  chain 'R' and resid 40 through 59
    Processing helix  chain 'R' and resid 59 through 69
    Processing helix  chain 'R' and resid 74 through 109
      removed outlier: 3.583A  pdb=" N   LEU R  81 " --> pdb=" O   GLY R  77 " (cutoff:3.500A)
    Processing helix  chain 'R' and resid 112 through 117
    Processing helix  chain 'R' and resid 118 through 138
    Processing helix  chain 'R' and resid 138 through 144
      removed outlier: 3.814A  pdb=" N   LEU R 142 " --> pdb=" O   LEU R 138 " (cutoff:3.500A)
    Processing helix  chain 'R' and resid 178 through 184
    Processing helix  chain 'R' and resid 186 through 191
    Processing helix  chain 'R' and resid 191 through 214
    Processing helix  chain 'R' and resid 225 through 260
      removed outlier: 3.572A  pdb=" N   PHE R 243 " --> pdb=" O   ILE R 239 " (cutoff:3.500A)
      Proline residue:  R 249  - end of helix
    Processing helix  chain 'R' and resid 267 through 291
      removed outlier: 4.472A  pdb=" N   ASN R 273 " --> pdb=" O   LYS R 269 " (cutoff:3.500A)
      removed outlier: 4.521A  pdb=" N   SER R 283 " --> pdb=" O   SER R 279 " (cutoff:3.500A)
      removed outlier: 4.264A  pdb=" N   VAL R 284 " --> pdb=" O   HIS R 280 " (cutoff:3.500A)
      Proline residue:  R 287  - end of helix
    Processing helix  chain 'R' and resid 294 through 309
    Processing sheet with id=AA1, first strand: chain 'A' and resid 62 through 65
      removed outlier: 6.317A  pdb=" N   HIS A  41 " --> pdb=" O   HIS A  82 " (cutoff:3.500A)
      removed outlier: 7.068A  pdb=" N   PHE A  84 " --> pdb=" O   HIS A  41 " (cutoff:3.500A)
      removed outlier: 6.505A  pdb=" N   LEU A  43 " --> pdb=" O   PHE A  84 " (cutoff:3.500A)
      removed outlier: 9.602A  pdb=" N   ALA A 105 " --> pdb=" O   THR A  40 " (cutoff:3.500A)
      removed outlier: 7.187A  pdb=" N   ARG A  42 " --> pdb=" O   ALA A 105 " (cutoff:3.500A)
      removed outlier: 8.445A  pdb=" N   ILE A 107 " --> pdb=" O   ARG A  42 " (cutoff:3.500A)
      removed outlier: 6.543A  pdb=" N   LEU A  44 " --> pdb=" O   ILE A 107 " (cutoff:3.500A)
      removed outlier: 7.704A  pdb=" N   VAL A 109 " --> pdb=" O   LEU A  44 " (cutoff:3.500A)
      removed outlier: 6.595A  pdb=" N   LEU A  46 " --> pdb=" O   VAL A 109 " (cutoff:3.500A)
      removed outlier: 6.343A  pdb=" N   ILE A 106 " --> pdb=" O   ILE A 140 " (cutoff:3.500A)
      removed outlier: 7.078A  pdb=" N   PHE A 142 " --> pdb=" O   ILE A 106 " (cutoff:3.500A)
      removed outlier: 6.474A  pdb=" N   PHE A 108 " --> pdb=" O   PHE A 142 " (cutoff:3.500A)
    Processing sheet with id=AA2, first strand: chain 'B' and resid 47 through 51
      removed outlier: 3.605A  pdb=" N   ARG B  49 " --> pdb=" O   ILE B 338 " (cutoff:3.500A)
      removed outlier: 3.915A  pdb=" N   LEU B 336 " --> pdb=" O   LEU B  51 " (cutoff:3.500A)
    Processing sheet with id=AA3, first strand: chain 'B' and resid 58 through 63
      removed outlier: 6.965A  pdb=" N   ALA B  73 " --> pdb=" O   TYR B  59 " (cutoff:3.500A)
      removed outlier: 4.374A  pdb=" N   MET B  61 " --> pdb=" O   VAL B  71 " (cutoff:3.500A)
      removed outlier: 6.580A  pdb=" N   VAL B  71 " --> pdb=" O   MET B  61 " (cutoff:3.500A)
      removed outlier: 5.365A  pdb=" N   TRP B  63 " --> pdb=" O   LEU B  69 " (cutoff:3.500A)
      removed outlier: 7.531A  pdb=" N   LEU B  69 " --> pdb=" O   TRP B  63 " (cutoff:3.500A)
      removed outlier: 3.811A  pdb=" N   LYS B  78 " --> pdb=" O   SER B  74 " (cutoff:3.500A)
      removed outlier: 4.077A  pdb=" N   HIS B  91 " --> pdb=" O   ILE B  81 " (cutoff:3.500A)
      removed outlier: 7.196A  pdb=" N   ASP B  83 " --> pdb=" O   LYS B  89 " (cutoff:3.500A)
      removed outlier: 6.503A  pdb=" N   LYS B  89 " --> pdb=" O   ASP B  83 " (cutoff:3.500A)
    Processing sheet with id=AA4, first strand: chain 'B' and resid 100 through 103
      removed outlier: 6.891A  pdb=" N   GLY B 115 " --> pdb=" O   MET B 101 " (cutoff:3.500A)
      removed outlier: 4.270A  pdb=" N   CYS B 103 " --> pdb=" O   ALA B 113 " (cutoff:3.500A)
      removed outlier: 6.366A  pdb=" N   ALA B 113 " --> pdb=" O   CYS B 103 " (cutoff:3.500A)
      removed outlier: 4.309A  pdb=" N   GLY B 116 " --> pdb=" O   ILE B 120 " (cutoff:3.500A)
      removed outlier: 4.716A  pdb=" N   ILE B 120 " --> pdb=" O   GLY B 116 " (cutoff:3.500A)
      removed outlier: 6.125A  pdb=" N   CYS B 121 " --> pdb=" O   GLU B 138 " (cutoff:3.500A)
      removed outlier: 4.384A  pdb=" N   GLU B 138 " --> pdb=" O   CYS B 121 " (cutoff:3.500A)
      removed outlier: 6.372A  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 153
      removed outlier: 5.651A  pdb=" N   CYS B 149 " --> pdb=" O   SER B 160 " (cutoff:3.500A)
      removed outlier: 7.216A  pdb=" N   SER B 160 " --> pdb=" O   CYS B 149 " (cutoff:3.500A)
      removed outlier: 5.314A  pdb=" N   PHE B 151 " --> pdb=" O   VAL B 158 " (cutoff:3.500A)
      removed outlier: 6.197A  pdb=" N   VAL B 158 " --> pdb=" O   PHE B 151 " (cutoff:3.500A)
    Processing sheet with id=AA6, first strand: chain 'B' and resid 187 through 192
      removed outlier: 3.613A  pdb=" N   SER B 189 " --> pdb=" O   GLY B 202 " (cutoff:3.500A)
      removed outlier: 4.133A  pdb=" N   GLN B 220 " --> pdb=" O   LEU B 210 " (cutoff:3.500A)
      removed outlier: 7.507A  pdb=" N   ASP B 212 " --> pdb=" O   CYS B 218 " (cutoff:3.500A)
      removed outlier: 7.163A  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: 3.809A  pdb=" N   THR B 249 " --> pdb=" O   SER B 245 " (cutoff:3.500A)
      removed outlier: 3.872A  pdb=" N   MET B 262 " --> pdb=" O   LEU B 252 " (cutoff:3.500A)
      removed outlier: 7.386A  pdb=" N   ASP B 254 " --> pdb=" O   GLU B 260 " (cutoff:3.500A)
      removed outlier: 6.857A  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: 3.625A  pdb=" N   SER B 275 " --> pdb=" O   GLY B 288 " (cutoff:3.500A)
      removed outlier: 4.046A  pdb=" N   ASN B 293 " --> pdb=" O   TYR B 289 " (cutoff:3.500A)
      removed outlier: 6.762A  pdb=" N   ASP B 298 " --> pdb=" O   ARG B 304 " (cutoff:3.500A)
      removed outlier: 7.113A  pdb=" N   ARG B 304 " --> pdb=" O   ASP B 298 " (cutoff:3.500A)
    Processing sheet with id=AA9, first strand: chain 'N' and resid 3 through 7
    Processing sheet with id=AB1, first strand: chain 'N' and resid 10 through 12
      removed outlier: 5.784A  pdb=" N   ARG N  38 " --> pdb=" O   TRP N  47 " (cutoff:3.500A)
      removed outlier: 4.803A  pdb=" N   TRP N  47 " --> pdb=" O   ARG N  38 " (cutoff:3.500A)

    436 hydrogen bonds defined for protein.
    1236 hydrogen bond angles defined for protein.
    Restraints generated for nucleic acids:
      0 hydrogen bonds
      0 hydrogen bond angles
      0 basepair planarities
      0 basepair parallelities
      0 stacking parallelities
  Total time for adding SS restraints: 2.43

  Time building geometry restraints manager: 2.85 seconds

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

  Histogram of bond lengths:
        1.20 -     1.33: 1448
        1.33 -     1.45: 2236
        1.45 -     1.57: 4701
        1.57 -     1.70: 0
        1.70 -     1.82: 73
  Bond restraints: 8458
  Sorted by residual:
  bond pdb=" C4  ADN R 401 "
       pdb=" C5  ADN R 401 "
    ideal  model  delta    sigma   weight residual
    1.385  1.467 -0.082 2.00e-02 2.50e+03 1.67e+01
  bond pdb=" C5  ADN R 401 "
       pdb=" C6  ADN R 401 "
    ideal  model  delta    sigma   weight residual
    1.408  1.482 -0.074 2.00e-02 2.50e+03 1.38e+01
  bond pdb=" C   MET R 238 "
       pdb=" O   MET R 238 "
    ideal  model  delta    sigma   weight residual
    1.236  1.202  0.033 1.17e-02 7.31e+03 8.14e+00
  bond pdb=" N   TRP R 247 "
       pdb=" CA  TRP R 247 "
    ideal  model  delta    sigma   weight residual
    1.457  1.491 -0.034 1.29e-02 6.01e+03 6.84e+00
  bond pdb=" N   GLU R 174 "
       pdb=" CA  GLU R 174 "
    ideal  model  delta    sigma   weight residual
    1.458  1.491 -0.033 1.27e-02 6.20e+03 6.58e+00
  ... (remaining 8453 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     6.13: 11482
        6.13 -    12.26: 12
       12.26 -    18.38: 1
       18.38 -    24.51: 1
       24.51 -    30.64: 2
  Bond angle restraints: 11498
  Sorted by residual:
  angle pdb=" C17 CLR R 404 "
        pdb=" C13 CLR R 404 "
        pdb=" C18 CLR R 404 "
      ideal   model   delta    sigma   weight residual
     110.18   79.54   30.64 3.00e+00 1.11e-01 1.04e+02
  angle pdb=" C12 CLR R 404 "
        pdb=" C13 CLR R 404 "
        pdb=" C18 CLR R 404 "
      ideal   model   delta    sigma   weight residual
     111.01   81.73   29.28 3.00e+00 1.11e-01 9.52e+01
  angle pdb=" C14 CLR R 404 "
        pdb=" C13 CLR R 404 "
        pdb=" C18 CLR R 404 "
      ideal   model   delta    sigma   weight residual
     112.24   90.75   21.49 3.00e+00 1.11e-01 5.13e+01
  angle pdb=" C12 CLR R 404 "
        pdb=" C13 CLR R 404 "
        pdb=" C17 CLR R 404 "
      ideal   model   delta    sigma   weight residual
     116.52  130.09  -13.57 3.00e+00 1.11e-01 2.05e+01
  angle pdb=" C1' ADN R 401 "
        pdb=" C2' ADN R 401 "
        pdb=" C3' ADN R 401 "
      ideal   model   delta    sigma   weight residual
     101.30  105.27   -3.97 1.00e+00 1.00e+00 1.58e+01
  ... (remaining 11493 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    34.51: 5158
       34.51 -    69.01: 71
       69.01 -   103.52: 5
      103.52 -   138.02: 1
      138.02 -   172.53: 5
  Dihedral angle restraints: 5240
    sinusoidal: 2209
      harmonic: 3031
  Sorted by residual:
  dihedral pdb=" C16 CLR R 404 "
           pdb=" C13 CLR R 404 "
           pdb=" C17 CLR R 404 "
           pdb=" C18 CLR R 404 "
      ideal   model   delta sinusoidal    sigma   weight residual
     -78.02   94.51 -172.53     1      3.00e+01 1.11e-03 2.12e+01
  dihedral pdb=" C18 CLR R 404 "
           pdb=" C13 CLR R 404 "
           pdb=" C17 CLR R 404 "
           pdb=" C20 CLR R 404 "
      ideal   model   delta sinusoidal    sigma   weight residual
     312.73  144.58  168.15     1      3.00e+01 1.11e-03 2.11e+01
  dihedral pdb=" C15 CLR R 404 "
           pdb=" C13 CLR R 404 "
           pdb=" C14 CLR R 404 "
           pdb=" C18 CLR R 404 "
      ideal   model   delta sinusoidal    sigma   weight residual
      69.18  -96.05  165.23     1      3.00e+01 1.11e-03 2.10e+01
  ... (remaining 5237 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.383: 1317
       0.383 -    0.766: 1
       0.766 -    1.149: 0
       1.149 -    1.532: 0
       1.532 -    1.914: 2
  Chirality restraints: 1320
  Sorted by residual:
  chirality pdb=" C13 CLR R 404 "
            pdb=" C12 CLR R 404 "
            pdb=" C14 CLR R 404 "
            pdb=" C17 CLR R 404 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.93   -1.02   -1.91 2.00e-01 2.50e+01 9.16e+01
  chirality pdb=" CG  LEU R   3 "
            pdb=" CB  LEU R   3 "
            pdb=" CD1 LEU R   3 "
            pdb=" CD2 LEU R   3 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.59   -0.89   -1.70 2.00e-01 2.50e+01 7.20e+01
  chirality pdb=" CA  GLN R   6 "
            pdb=" N   GLN R   6 "
            pdb=" C   GLN R   6 "
            pdb=" CB  GLN R   6 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.09    0.43 2.00e-01 2.50e+01 4.52e+00
  ... (remaining 1317 not shown)

  Planarity restraints: 1446
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CA  ALA R 237 "   -0.013 2.00e-02 2.50e+03   2.69e-02 7.25e+00
        pdb=" C   ALA R 237 "    0.047 2.00e-02 2.50e+03
        pdb=" O   ALA R 237 "   -0.018 2.00e-02 2.50e+03
        pdb=" N   MET R 238 "   -0.016 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CA  PHE R 173 "    0.010 2.00e-02 2.50e+03   2.14e-02 4.57e+00
        pdb=" C   PHE R 173 "   -0.037 2.00e-02 2.50e+03
        pdb=" O   PHE R 173 "    0.014 2.00e-02 2.50e+03
        pdb=" N   GLU R 174 "    0.013 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CA  PRO R 178 "    0.011 2.00e-02 2.50e+03   2.10e-02 4.39e+00
        pdb=" C   PRO R 178 "   -0.036 2.00e-02 2.50e+03
        pdb=" O   PRO R 178 "    0.014 2.00e-02 2.50e+03
        pdb=" N   MET R 179 "    0.012 2.00e-02 2.50e+03
  ... (remaining 1443 not shown)

  Histogram of nonbonded interaction distances:
        2.01 -     2.58: 108
        2.58 -     3.16: 7464
        3.16 -     3.74: 13104
        3.74 -     4.32: 18541
        4.32 -     4.90: 30724
  Nonbonded interactions: 69941
  Sorted by model distance:
  nonbonded pdb=" OH  TYR A 170 "
            pdb=" OD2 ASP A 195 "
     model   vdw
     2.006 3.040
  nonbonded pdb=" OG  SER R 235 "
            pdb=" NH2 ARG R 293 "
     model   vdw
     2.022 3.120
  nonbonded pdb=" O   MET B 325 "
            pdb=" ND2 ASN B 340 "
     model   vdw
     2.080 3.120
  nonbonded pdb=" OD1 ASP A 111 "
            pdb=" OG  SER A 113 "
     model   vdw
     2.114 3.040
  nonbonded pdb=" OG1 THR R  40 "
            pdb=" OD1 ASN R  43 "
     model   vdw
     2.136 3.040
  ... (remaining 69936 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:             0.700
  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:          0.390
  Check model and map are aligned:         0.070
  Set scattering table:                    0.110
  Process input model:                     23.750
  Find NCS groups from input model:        0.080
  Set up NCS constraints:                  0.030
  Set refine NCS operators:                0.000
  Adjust number of macro_cycles:           0.000
  Reset NCS operators:                     0.000
  Extract rigid body selections:           0.000
  Check and reset occupancies:             0.000
  Load rotamer database and sin/cos tables:2.950
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   28.090
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7327
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   0.082   8461  Z= 0.192
  Angle     :  0.755  30.642  11504  Z= 0.343
  Chirality :  0.085   1.914   1320
  Planarity :  0.003   0.041   1446
  Dihedral  : 12.508 172.528   3271
  Min Nonbonded Distance : 2.006

Molprobity Statistics.
  All-atom Clashscore : 7.86
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.73 %
    Favored  : 97.27 %
  Rotamer:
    Outliers :  0.57 %
    Allowed  :  6.04 %
    Favored  : 93.39 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -1.79 (0.25), residues: 1027
  helix:  0.17 (0.25), residues: 401
  sheet: -2.09 (0.31), residues: 207
  loop : -1.98 (0.30), residues: 419

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.009   0.001   TRP R 247 
 HIS   0.005   0.001   HIS R 251 
 PHE   0.014   0.001   PHE R 173 
 TYR   0.005   0.001   TYR R  10 
 ARG   0.002   0.000   ARG A 237 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.12068 (  436)
  hydrogen bonds       : angle       6.25935 ( 1236)
  SS BOND              : bond        0.00149 (    3)
  SS BOND              : angle       0.35947 (    6)
  covalent geometry    : bond        0.00342 ( 8458)
  covalent geometry    : angle       0.75535 (11498)

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

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

  2054 Ramachandran restraints generated.
    1027 Oldfield, 0 Emsley, 1027 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2054 Ramachandran restraints generated.
    1027 Oldfield, 0 Emsley, 1027 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  294 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 289
  time to evaluate  : 0.908 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   62 ILE cc_start: 0.8121 (tt) cc_final: 0.7907 (pt)
REVERT: A  212 TYR cc_start: 0.8614 (m-80) cc_final: 0.7915 (m-80)
REVERT: B    9 GLN cc_start: 0.8924 (tm-30) cc_final: 0.8586 (pp30)
REVERT: B   10 GLU cc_start: 0.8695 (tp30) cc_final: 0.8409 (tp30)
REVERT: B   63 TRP cc_start: 0.8484 (m100) cc_final: 0.8248 (m100)
REVERT: B  171 ILE cc_start: 0.6986 (mp) cc_final: 0.6614 (mm)
REVERT: B  280 LYS cc_start: 0.8845 (tttm) cc_final: 0.8560 (ttpp)
REVERT: B  289 TYR cc_start: 0.8423 (m-80) cc_final: 0.7748 (m-80)
REVERT: B  297 TRP cc_start: 0.7497 (m100) cc_final: 0.7256 (m100)
REVERT: N   60 TYR cc_start: 0.8323 (m-80) cc_final: 0.7396 (m-80)
REVERT: N   87 LYS cc_start: 0.8319 (mtpt) cc_final: 0.8048 (mtmm)
REVERT: R  227 GLN cc_start: 0.8132 (mm-40) cc_final: 0.7691 (pt0)
  outliers start: 5
  outliers final: 1
  residues processed: 293
  average time/residue: 0.2401
  time to fit residues: 90.9317
Evaluate side-chains
  179 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 1
    poor density    : 178
  time to evaluate  : 0.857 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain R residue  239 ILE
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 101
   random chunks:
   chunk 85 optimal weight:    1.9990
   chunk 76 optimal weight:    8.9990
   chunk 42 optimal weight:    0.6980
   chunk 26 optimal weight:    8.9990
   chunk 51 optimal weight:    1.9990
   chunk 40 optimal weight:    8.9990
   chunk 79 optimal weight:    5.9990
   chunk 30 optimal weight:    2.9990
   chunk 48 optimal weight:    0.7980
   chunk 58 optimal weight:    5.9990
   chunk 91 optimal weight:    4.9990
   overall best weight:    1.6986

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

Flipped N/Q/H residues before XYZ refinement:
A  12 GLN
A  75 GLN
** A  89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 119 GLN
A 123 ASN
A 146 GLN
B  62 HIS
B  91 HIS
B 119 ASN
B 156 GLN
B 230 ASN
B 295 ASN
R 175 ASN
R 280 HIS
** R 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 13

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3790 r_free = 0.3790 target = 0.106968 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 43)----------------|
| r_work = 0.3384 r_free = 0.3384 target = 0.082160 restraints weight = 16799.054|
|-----------------------------------------------------------------------------|
r_work (start): 0.3367 rms_B_bonded: 3.17
r_work: 0.3217 rms_B_bonded: 3.85 restraints_weight: 0.5000
r_work (final): 0.3217
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7828
moved from start:          0.3434

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.052   8461  Z= 0.170
  Angle     :  0.773  31.032  11504  Z= 0.346
  Chirality :  0.067   1.901   1320
  Planarity :  0.004   0.056   1446
  Dihedral  : 11.988 166.960   1421
  Min Nonbonded Distance : 2.473

Molprobity Statistics.
  All-atom Clashscore : 7.56
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.53 %
    Favored  : 97.47 %
  Rotamer:
    Outliers :  3.08 %
    Allowed  : 11.74 %
    Favored  : 85.18 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.53 (0.26), residues: 1027
  helix:  1.16 (0.26), residues: 392
  sheet: -1.49 (0.31), residues: 220
  loop : -1.08 (0.31), residues: 415

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.012   0.002   TRP B 169 
 HIS   0.006   0.001   HIS A 209 
 PHE   0.017   0.001   PHE R 173 
 TYR   0.011   0.001   TYR B  59 
 ARG   0.007   0.001   ARG B  19 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03408 (  436)
  hydrogen bonds       : angle       5.00159 ( 1236)
  SS BOND              : bond        0.01231 (    3)
  SS BOND              : angle       1.76722 (    6)
  covalent geometry    : bond        0.00388 ( 8458)
  covalent geometry    : angle       0.77215 (11498)

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

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

  2054 Ramachandran restraints generated.
    1027 Oldfield, 0 Emsley, 1027 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2054 Ramachandran restraints generated.
    1027 Oldfield, 0 Emsley, 1027 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  199 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 27
    poor density    : 172
  time to evaluate  : 1.023 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  230 ASP cc_start: 0.8350 (m-30) cc_final: 0.8106 (m-30)
REVERT: B    9 GLN cc_start: 0.9181 (tm-30) cc_final: 0.8814 (pp30)
REVERT: B   10 GLU cc_start: 0.8941 (tp30) cc_final: 0.8638 (tp30)
REVERT: B   15 LYS cc_start: 0.9240 (ptpt) cc_final: 0.8968 (ptpp)
REVERT: B  155 ASN cc_start: 0.7915 (t0) cc_final: 0.7646 (t0)
REVERT: B  280 LYS cc_start: 0.9060 (tttm) cc_final: 0.8608 (ttpp)
REVERT: G   29 LYS cc_start: 0.8652 (mmtm) cc_final: 0.8451 (mmtt)
REVERT: N   32 TYR cc_start: 0.8367 (m-80) cc_final: 0.7897 (m-80)
REVERT: N   38 ARG cc_start: 0.8042 (ptt-90) cc_final: 0.7839 (ptt90)
REVERT: N   60 TYR cc_start: 0.8459 (m-80) cc_final: 0.7194 (m-80)
REVERT: N   65 LYS cc_start: 0.8612 (tptm) cc_final: 0.8256 (tppp)
REVERT: R  227 GLN cc_start: 0.8449 (mm-40) cc_final: 0.7975 (pt0)
REVERT: R  229 GLU cc_start: 0.7463 (tm-30) cc_final: 0.7226 (tm-30)
  outliers start: 27
  outliers final: 19
  residues processed: 189
  average time/residue: 0.2716
  time to fit residues: 67.2655
Evaluate side-chains
  153 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 134
  time to evaluate  : 0.982 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   56 ILE
Chi-restraints excluded: chain A residue  116 ASN
Chi-restraints excluded: chain A residue  149 LEU
Chi-restraints excluded: chain A residue  218 SER
Chi-restraints excluded: chain B residue   29 THR
Chi-restraints excluded: chain B residue  146 LEU
Chi-restraints excluded: chain B residue  161 SER
Chi-restraints excluded: chain B residue  228 ASP
Chi-restraints excluded: chain B residue  296 VAL
Chi-restraints excluded: chain G residue   37 LEU
Chi-restraints excluded: chain G residue   38 MET
Chi-restraints excluded: chain N residue   84 ASN
Chi-restraints excluded: chain R residue   58 LEU
Chi-restraints excluded: chain R residue   84 PHE
Chi-restraints excluded: chain R residue  101 VAL
Chi-restraints excluded: chain R residue  228 ARG
Chi-restraints excluded: chain R residue  248 LEU
Chi-restraints excluded: chain R residue  256 VAL
Chi-restraints excluded: chain R residue  303 LYS
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 101
   random chunks:
   chunk 96 optimal weight:    0.8980
   chunk 65 optimal weight:    4.9990
   chunk 88 optimal weight:    4.9990
   chunk 46 optimal weight:    3.9990
   chunk 62 optimal weight:   20.0000
   chunk 61 optimal weight:   20.0000
   chunk 97 optimal weight:    0.8980
   chunk 92 optimal weight:    0.9990
   chunk 99 optimal weight:    4.9990
   chunk 94 optimal weight:    0.8980
   chunk 21 optimal weight:    5.9990
   overall best weight:    1.5384

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

Flipped N/Q/H residues before XYZ refinement:
** A  89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** A 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 239 HIS

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3754 r_free = 0.3754 target = 0.104131 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 42)----------------|
| r_work = 0.3339 r_free = 0.3339 target = 0.079290 restraints weight = 17008.441|
|-----------------------------------------------------------------------------|
r_work (start): 0.3320 rms_B_bonded: 3.13
r_work: 0.3175 rms_B_bonded: 3.78 restraints_weight: 0.5000
r_work (final): 0.3175
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7936
moved from start:          0.4170

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.056   8461  Z= 0.153
  Angle     :  0.751  31.012  11504  Z= 0.332
  Chirality :  0.065   1.839   1320
  Planarity :  0.004   0.056   1446
  Dihedral  : 11.590 169.359   1419
  Min Nonbonded Distance : 2.460

Molprobity Statistics.
  All-atom Clashscore : 8.16
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.53 %
    Favored  : 97.47 %
  Rotamer:
    Outliers :  2.85 %
    Allowed  : 13.45 %
    Favored  : 83.69 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.15 (0.26), residues: 1027
  helix:  1.40 (0.26), residues: 395
  sheet: -1.10 (0.33), residues: 207
  loop : -0.95 (0.30), residues: 425

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.013   0.001   TRP B 169 
 HIS   0.003   0.001   HIS A 209 
 PHE   0.014   0.001   PHE A  74 
 TYR   0.012   0.001   TYR N 115 
 ARG   0.004   0.001   ARG R 215 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03290 (  436)
  hydrogen bonds       : angle       4.78680 ( 1236)
  SS BOND              : bond        0.00453 (    3)
  SS BOND              : angle       1.11142 (    6)
  covalent geometry    : bond        0.00349 ( 8458)
  covalent geometry    : angle       0.75078 (11498)

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

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

  2054 Ramachandran restraints generated.
    1027 Oldfield, 0 Emsley, 1027 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2054 Ramachandran restraints generated.
    1027 Oldfield, 0 Emsley, 1027 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  174 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 25
    poor density    : 149
  time to evaluate  : 0.860 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   62 ILE cc_start: 0.8038 (tt) cc_final: 0.7572 (pt)
REVERT: A  230 ASP cc_start: 0.8399 (m-30) cc_final: 0.8176 (m-30)
REVERT: B    9 GLN cc_start: 0.9171 (tm-30) cc_final: 0.8789 (pp30)
REVERT: B   10 GLU cc_start: 0.8936 (tp30) cc_final: 0.8568 (tp30)
REVERT: B   15 LYS cc_start: 0.9233 (ptpt) cc_final: 0.9012 (ptpp)
REVERT: B   35 ASN cc_start: 0.8694 (m110) cc_final: 0.8461 (m-40)
REVERT: B  280 LYS cc_start: 0.9049 (tttm) cc_final: 0.8590 (ttpp)
REVERT: G   13 ARG cc_start: 0.9194 (mmt90) cc_final: 0.8942 (mtp85)
REVERT: N   38 ARG cc_start: 0.8240 (ptt-90) cc_final: 0.8004 (ptt90)
REVERT: N   51 ILE cc_start: 0.7799 (pt) cc_final: 0.7513 (pt)
REVERT: N   53 GLN cc_start: 0.8813 (mp10) cc_final: 0.8546 (mp10)
REVERT: N   60 TYR cc_start: 0.8604 (m-80) cc_final: 0.8361 (m-80)
REVERT: N  117 TYR cc_start: 0.7692 (m-80) cc_final: 0.7449 (m-80)
REVERT: R   96 LEU cc_start: 0.8412 (mt) cc_final: 0.8205 (mt)
REVERT: R  227 GLN cc_start: 0.8477 (mm-40) cc_final: 0.7998 (pt0)
REVERT: R  229 GLU cc_start: 0.7502 (tm-30) cc_final: 0.7233 (tm-30)
  outliers start: 25
  outliers final: 19
  residues processed: 166
  average time/residue: 0.3059
  time to fit residues: 66.2960
Evaluate side-chains
  155 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 136
  time to evaluate  : 1.109 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   56 ILE
Chi-restraints excluded: chain A residue   57 VAL
Chi-restraints excluded: chain A residue  116 ASN
Chi-restraints excluded: chain A residue  149 LEU
Chi-restraints excluded: chain B residue   29 THR
Chi-restraints excluded: chain B residue   59 TYR
Chi-restraints excluded: chain B residue  146 LEU
Chi-restraints excluded: chain B residue  161 SER
Chi-restraints excluded: chain B residue  228 ASP
Chi-restraints excluded: chain B residue  296 VAL
Chi-restraints excluded: chain G residue   37 LEU
Chi-restraints excluded: chain N residue   84 ASN
Chi-restraints excluded: chain R residue    5 THR
Chi-restraints excluded: chain R residue   84 PHE
Chi-restraints excluded: chain R residue  101 VAL
Chi-restraints excluded: chain R residue  128 VAL
Chi-restraints excluded: chain R residue  228 ARG
Chi-restraints excluded: chain R residue  245 LEU
Chi-restraints excluded: chain R residue  256 VAL
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 101
   random chunks:
   chunk 67 optimal weight:    1.9990
   chunk 39 optimal weight:    0.8980
   chunk 93 optimal weight:    4.9990
   chunk 52 optimal weight:    0.8980
   chunk 33 optimal weight:    0.5980
   chunk 37 optimal weight:    2.9990
   chunk 53 optimal weight:    2.9990
   chunk 95 optimal weight:    2.9990
   chunk 40 optimal weight:    6.9990
   chunk 58 optimal weight:    7.9990
   chunk 44 optimal weight:    6.9990
   overall best weight:    1.4784

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

Flipped N/Q/H residues before XYZ refinement:
** A 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** R 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 0

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3739 r_free = 0.3739 target = 0.102810 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 41)----------------|
| r_work = 0.3321 r_free = 0.3321 target = 0.078184 restraints weight = 16602.080|
|-----------------------------------------------------------------------------|
r_work (start): 0.3308 rms_B_bonded: 2.98
r_work: 0.3168 rms_B_bonded: 3.62 restraints_weight: 0.5000
r_work (final): 0.3168
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7978
moved from start:          0.4590

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.054   8461  Z= 0.149
  Angle     :  0.744  31.006  11504  Z= 0.327
  Chirality :  0.065   1.823   1320
  Planarity :  0.004   0.059   1446
  Dihedral  : 11.439 170.045   1419
  Min Nonbonded Distance : 2.503

Molprobity Statistics.
  All-atom Clashscore : 9.01
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.53 %
    Favored  : 97.47 %
  Rotamer:
    Outliers :  3.42 %
    Allowed  : 14.14 %
    Favored  : 82.44 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.05 (0.26), residues: 1027
  helix:  1.48 (0.26), residues: 393
  sheet: -1.02 (0.32), residues: 222
  loop : -0.68 (0.31), residues: 412

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.011   0.001   TRP B 169 
 HIS   0.003   0.001   HIS A 209 
 PHE   0.015   0.001   PHE A  74 
 TYR   0.018   0.001   TYR R 308 
 ARG   0.005   0.000   ARG G  13 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03306 (  436)
  hydrogen bonds       : angle       4.71114 ( 1236)
  SS BOND              : bond        0.00186 (    3)
  SS BOND              : angle       1.05457 (    6)
  covalent geometry    : bond        0.00344 ( 8458)
  covalent geometry    : angle       0.74381 (11498)

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

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

  2054 Ramachandran restraints generated.
    1027 Oldfield, 0 Emsley, 1027 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2054 Ramachandran restraints generated.
    1027 Oldfield, 0 Emsley, 1027 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  172 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 30
    poor density    : 142
  time to evaluate  : 0.886 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   60 MET cc_start: 0.5697 (tpt) cc_final: 0.5071 (mmm)
REVERT: A   62 ILE cc_start: 0.8104 (tt) cc_final: 0.7598 (pt)
REVERT: A  230 ASP cc_start: 0.8385 (m-30) cc_final: 0.8175 (m-30)
REVERT: B    9 GLN cc_start: 0.9165 (tm-30) cc_final: 0.8773 (pp30)
REVERT: B   10 GLU cc_start: 0.8962 (tp30) cc_final: 0.8587 (tp30)
REVERT: B   35 ASN cc_start: 0.8718 (m110) cc_final: 0.8486 (m-40)
REVERT: B  138 GLU cc_start: 0.8142 (mm-30) cc_final: 0.7824 (mm-30)
REVERT: B  280 LYS cc_start: 0.9058 (tttm) cc_final: 0.8567 (ttpp)
REVERT: G   22 GLU cc_start: 0.9034 (tp30) cc_final: 0.8673 (tp30)
REVERT: G   29 LYS cc_start: 0.8896 (mmtm) cc_final: 0.8463 (mmtt)
REVERT: G   46 LYS cc_start: 0.9379 (tppt) cc_final: 0.9159 (tppt)
REVERT: N   38 ARG cc_start: 0.8396 (ptt-90) cc_final: 0.8153 (ptt90)
REVERT: N   53 GLN cc_start: 0.8929 (mp10) cc_final: 0.8394 (mp10)
REVERT: N   60 TYR cc_start: 0.8665 (m-80) cc_final: 0.8283 (m-80)
REVERT: R  170 LYS cc_start: 0.8112 (mmtt) cc_final: 0.7306 (mptt)
REVERT: R  177 VAL cc_start: 0.9010 (t) cc_final: 0.8698 (m)
REVERT: R  227 GLN cc_start: 0.8515 (mm-40) cc_final: 0.8061 (pt0)
REVERT: R  229 GLU cc_start: 0.7506 (tm-30) cc_final: 0.7126 (tm-30)
  outliers start: 30
  outliers final: 20
  residues processed: 165
  average time/residue: 0.2398
  time to fit residues: 52.1224
Evaluate side-chains
  147 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 20
    poor density    : 127
  time to evaluate  : 0.871 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   56 ILE
Chi-restraints excluded: chain A residue  116 ASN
Chi-restraints excluded: chain A residue  149 LEU
Chi-restraints excluded: chain A residue  218 SER
Chi-restraints excluded: chain B residue   29 THR
Chi-restraints excluded: chain B residue  146 LEU
Chi-restraints excluded: chain B residue  161 SER
Chi-restraints excluded: chain B residue  191 SER
Chi-restraints excluded: chain B residue  228 ASP
Chi-restraints excluded: chain B residue  296 VAL
Chi-restraints excluded: chain G residue   17 GLU
Chi-restraints excluded: chain G residue   37 LEU
Chi-restraints excluded: chain G residue   38 MET
Chi-restraints excluded: chain N residue   84 ASN
Chi-restraints excluded: chain R residue    5 THR
Chi-restraints excluded: chain R residue   84 PHE
Chi-restraints excluded: chain R residue  101 VAL
Chi-restraints excluded: chain R residue  128 VAL
Chi-restraints excluded: chain R residue  245 LEU
Chi-restraints excluded: chain R residue  256 VAL
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 101
   random chunks:
   chunk 70 optimal weight:    5.9990
   chunk 78 optimal weight:    4.9990
   chunk 92 optimal weight:    8.9990
   chunk 8 optimal weight:    0.6980
   chunk 69 optimal weight:    1.9990
   chunk 42 optimal weight:    0.9990
   chunk 31 optimal weight:    0.7980
   chunk 96 optimal weight:    6.9990
   chunk 65 optimal weight:    3.9990
   chunk 6 optimal weight:    7.9990
   chunk 87 optimal weight:    6.9990
   overall best weight:    1.6986

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

Flipped N/Q/H residues before XYZ refinement:
A 146 GLN
B  88 ASN
** N   3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** R 273 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** R 286 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 = 0.3716 r_free = 0.3716 target = 0.101321 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 36)----------------|
| r_work = 0.3295 r_free = 0.3295 target = 0.076992 restraints weight = 16502.757|
|-----------------------------------------------------------------------------|
r_work (start): 0.3275 rms_B_bonded: 2.92
r_work: 0.3138 rms_B_bonded: 3.54 restraints_weight: 0.5000
r_work (final): 0.3138
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7997
moved from start:          0.4973

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.055   8461  Z= 0.159
  Angle     :  0.744  30.998  11504  Z= 0.329
  Chirality :  0.065   1.817   1320
  Planarity :  0.004   0.060   1446
  Dihedral  : 11.404 170.467   1419
  Min Nonbonded Distance : 2.514

Molprobity Statistics.
  All-atom Clashscore : 9.01
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.63 %
    Favored  : 97.37 %
  Rotamer:
    Outliers :  3.08 %
    Allowed  : 14.60 %
    Favored  : 82.33 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.24 (0.26), residues: 1027
  helix:  1.53 (0.26), residues: 393
  sheet: -0.80 (0.32), residues: 222
  loop : -0.53 (0.31), residues: 412

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.011   0.001   TRP B 169 
 HIS   0.003   0.001   HIS A 209 
 PHE   0.015   0.001   PHE A  74 
 TYR   0.013   0.001   TYR N 115 
 ARG   0.004   0.000   ARG G  13 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03346 (  436)
  hydrogen bonds       : angle       4.73982 ( 1236)
  SS BOND              : bond        0.00088 (    3)
  SS BOND              : angle       0.90025 (    6)
  covalent geometry    : bond        0.00363 ( 8458)
  covalent geometry    : angle       0.74374 (11498)

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

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

  2054 Ramachandran restraints generated.
    1027 Oldfield, 0 Emsley, 1027 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2054 Ramachandran restraints generated.
    1027 Oldfield, 0 Emsley, 1027 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  165 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 27
    poor density    : 138
  time to evaluate  : 1.018 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   60 MET cc_start: 0.5611 (tpt) cc_final: 0.5041 (mmm)
REVERT: A   62 ILE cc_start: 0.8116 (tt) cc_final: 0.7606 (pt)
REVERT: B    9 GLN cc_start: 0.9208 (tm-30) cc_final: 0.8826 (pp30)
REVERT: B   10 GLU cc_start: 0.9003 (tp30) cc_final: 0.8630 (tp30)
REVERT: G   22 GLU cc_start: 0.9069 (tp30) cc_final: 0.8813 (tp30)
REVERT: N   38 ARG cc_start: 0.8446 (ptt-90) cc_final: 0.8087 (ptt90)
REVERT: N   46 GLU cc_start: 0.7481 (tt0) cc_final: 0.7107 (tt0)
REVERT: N   51 ILE cc_start: 0.7781 (pt) cc_final: 0.7532 (pt)
REVERT: N   53 GLN cc_start: 0.8888 (mp10) cc_final: 0.8256 (mp10)
REVERT: N   60 TYR cc_start: 0.8615 (m-80) cc_final: 0.8167 (m-80)
REVERT: R  170 LYS cc_start: 0.8114 (mmtt) cc_final: 0.7307 (mptt)
  outliers start: 27
  outliers final: 22
  residues processed: 156
  average time/residue: 0.3134
  time to fit residues: 65.2966
Evaluate side-chains
  153 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 22
    poor density    : 131
  time to evaluate  : 1.576 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   56 ILE
Chi-restraints excluded: chain A residue  116 ASN
Chi-restraints excluded: chain A residue  124 ASP
Chi-restraints excluded: chain A residue  149 LEU
Chi-restraints excluded: chain A residue  218 SER
Chi-restraints excluded: chain B residue  146 LEU
Chi-restraints excluded: chain B residue  161 SER
Chi-restraints excluded: chain B residue  191 SER
Chi-restraints excluded: chain B residue  228 ASP
Chi-restraints excluded: chain B residue  296 VAL
Chi-restraints excluded: chain G residue   17 GLU
Chi-restraints excluded: chain G residue   37 LEU
Chi-restraints excluded: chain G residue   38 MET
Chi-restraints excluded: chain N residue   84 ASN
Chi-restraints excluded: chain R residue    5 THR
Chi-restraints excluded: chain R residue   84 PHE
Chi-restraints excluded: chain R residue  101 VAL
Chi-restraints excluded: chain R residue  128 VAL
Chi-restraints excluded: chain R residue  179 MET
Chi-restraints excluded: chain R residue  245 LEU
Chi-restraints excluded: chain R residue  248 LEU
Chi-restraints excluded: chain R residue  256 VAL
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 101
   random chunks:
   chunk 56 optimal weight:    9.9990
   chunk 17 optimal weight:    0.8980
   chunk 74 optimal weight:    3.9990
   chunk 13 optimal weight:    1.9990
   chunk 67 optimal weight:    3.9990
   chunk 62 optimal weight:    7.9990
   chunk 29 optimal weight:    1.9990
   chunk 37 optimal weight:    4.9990
   chunk 36 optimal weight:    6.9990
   chunk 25 optimal weight:    5.9990
   chunk 79 optimal weight:    0.8980
   overall best weight:    1.9586

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

Flipped N/Q/H residues before XYZ refinement:
** N   3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** R 273 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** R 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 0

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3721 r_free = 0.3721 target = 0.100767 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 59)----------------|
| r_work = 0.3298 r_free = 0.3298 target = 0.076018 restraints weight = 16718.353|
|-----------------------------------------------------------------------------|
r_work (start): 0.3250 rms_B_bonded: 2.84
r_work: 0.3099 rms_B_bonded: 3.44 restraints_weight: 0.5000
r_work (final): 0.3099
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8078
moved from start:          0.5251

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.058   8461  Z= 0.175
  Angle     :  0.752  30.967  11504  Z= 0.336
  Chirality :  0.065   1.815   1320
  Planarity :  0.004   0.061   1446
  Dihedral  : 11.413 170.804   1419
  Min Nonbonded Distance : 2.515

Molprobity Statistics.
  All-atom Clashscore : 9.80
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.82 %
    Favored  : 97.18 %
  Rotamer:
    Outliers :  3.08 %
    Allowed  : 15.51 %
    Favored  : 81.41 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.29 (0.26), residues: 1027
  helix:  1.56 (0.26), residues: 391
  sheet: -0.74 (0.33), residues: 223
  loop : -0.49 (0.32), residues: 413

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.011   0.001   TRP B 169 
 HIS   0.003   0.001   HIS A 209 
 PHE   0.015   0.001   PHE A  74 
 TYR   0.021   0.001   TYR R 299 
 ARG   0.004   0.000   ARG G  13 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03424 (  436)
  hydrogen bonds       : angle       4.73723 ( 1236)
  SS BOND              : bond        0.00079 (    3)
  SS BOND              : angle       0.78524 (    6)
  covalent geometry    : bond        0.00399 ( 8458)
  covalent geometry    : angle       0.75238 (11498)

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

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

  2054 Ramachandran restraints generated.
    1027 Oldfield, 0 Emsley, 1027 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2054 Ramachandran restraints generated.
    1027 Oldfield, 0 Emsley, 1027 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  167 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 27
    poor density    : 140
  time to evaluate  : 0.971 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   60 MET cc_start: 0.5559 (tpt) cc_final: 0.5090 (mmm)
REVERT: A   62 ILE cc_start: 0.8162 (tt) cc_final: 0.7684 (pt)
REVERT: B    9 GLN cc_start: 0.9203 (tm-30) cc_final: 0.8820 (pp30)
REVERT: B   10 GLU cc_start: 0.9007 (tp30) cc_final: 0.8631 (tp30)
REVERT: G   22 GLU cc_start: 0.9020 (tp30) cc_final: 0.8754 (tp30)
REVERT: N   38 ARG cc_start: 0.8589 (ptt-90) cc_final: 0.8183 (ptt90)
REVERT: N   46 GLU cc_start: 0.7683 (tt0) cc_final: 0.7252 (tt0)
REVERT: N   53 GLN cc_start: 0.8843 (mp10) cc_final: 0.8192 (mp10)
REVERT: N   60 TYR cc_start: 0.8616 (m-80) cc_final: 0.7505 (m-80)
REVERT: R  170 LYS cc_start: 0.8212 (mmtt) cc_final: 0.7340 (mptt)
  outliers start: 27
  outliers final: 22
  residues processed: 159
  average time/residue: 0.2570
  time to fit residues: 53.7074
Evaluate side-chains
  151 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 22
    poor density    : 129
  time to evaluate  : 0.945 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   56 ILE
Chi-restraints excluded: chain A residue  116 ASN
Chi-restraints excluded: chain A residue  124 ASP
Chi-restraints excluded: chain A residue  149 LEU
Chi-restraints excluded: chain A residue  218 SER
Chi-restraints excluded: chain B residue  146 LEU
Chi-restraints excluded: chain B residue  153 ASP
Chi-restraints excluded: chain B residue  161 SER
Chi-restraints excluded: chain B residue  191 SER
Chi-restraints excluded: chain B residue  228 ASP
Chi-restraints excluded: chain B residue  296 VAL
Chi-restraints excluded: chain G residue   17 GLU
Chi-restraints excluded: chain G residue   37 LEU
Chi-restraints excluded: chain G residue   38 MET
Chi-restraints excluded: chain R residue    5 THR
Chi-restraints excluded: chain R residue  101 VAL
Chi-restraints excluded: chain R residue  128 VAL
Chi-restraints excluded: chain R residue  179 MET
Chi-restraints excluded: chain R residue  228 ARG
Chi-restraints excluded: chain R residue  245 LEU
Chi-restraints excluded: chain R residue  248 LEU
Chi-restraints excluded: chain R residue  256 VAL
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 101
   random chunks:
   chunk 2 optimal weight:    2.9990
   chunk 84 optimal weight:    2.9990
   chunk 42 optimal weight:    0.9980
   chunk 23 optimal weight:   10.0000
   chunk 81 optimal weight:    1.9990
   chunk 100 optimal weight:    4.9990
   chunk 28 optimal weight:    5.9990
   chunk 87 optimal weight:    0.7980
   chunk 54 optimal weight:    1.9990
   chunk 29 optimal weight:    0.5980
   chunk 69 optimal weight:    8.9990
   overall best weight:    1.2784

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

Flipped N/Q/H residues before XYZ refinement:
A 101 ASN
** N   3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** R 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3742 r_free = 0.3742 target = 0.101901 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 37)----------------|
| r_work = 0.3324 r_free = 0.3324 target = 0.077209 restraints weight = 16749.631|
|-----------------------------------------------------------------------------|
r_work (start): 0.3274 rms_B_bonded: 2.86
r_work: 0.3122 rms_B_bonded: 3.46 restraints_weight: 0.5000
r_work (final): 0.3122
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8059
moved from start:          0.5361

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.055   8461  Z= 0.138
  Angle     :  0.740  30.747  11504  Z= 0.326
  Chirality :  0.064   1.812   1320
  Planarity :  0.004   0.061   1446
  Dihedral  : 11.353 171.914   1419
  Min Nonbonded Distance : 2.514

Molprobity Statistics.
  All-atom Clashscore : 9.25
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.73 %
    Favored  : 97.27 %
  Rotamer:
    Outliers :  2.74 %
    Allowed  : 17.56 %
    Favored  : 79.70 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.47 (0.27), residues: 1027
  helix:  1.61 (0.26), residues: 390
  sheet: -0.57 (0.33), residues: 222
  loop : -0.33 (0.32), residues: 415

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.010   0.001   TRP B 169 
 HIS   0.003   0.001   HIS A 209 
 PHE   0.014   0.001   PHE A  74 
 TYR   0.021   0.001   TYR R 308 
 ARG   0.004   0.000   ARG N  19 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03341 (  436)
  hydrogen bonds       : angle       4.68242 ( 1236)
  SS BOND              : bond        0.00241 (    3)
  SS BOND              : angle       0.64461 (    6)
  covalent geometry    : bond        0.00316 ( 8458)
  covalent geometry    : angle       0.73986 (11498)

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

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

  2054 Ramachandran restraints generated.
    1027 Oldfield, 0 Emsley, 1027 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2054 Ramachandran restraints generated.
    1027 Oldfield, 0 Emsley, 1027 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  161 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 24
    poor density    : 137
  time to evaluate  : 0.865 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   60 MET cc_start: 0.5406 (tpt) cc_final: 0.5002 (mmm)
REVERT: A   62 ILE cc_start: 0.8112 (tt) cc_final: 0.7641 (pt)
REVERT: B    9 GLN cc_start: 0.9195 (tm-30) cc_final: 0.8849 (pp30)
REVERT: B   10 GLU cc_start: 0.8998 (tp30) cc_final: 0.8623 (tp30)
REVERT: B  280 LYS cc_start: 0.9084 (ttpp) cc_final: 0.8519 (ttmm)
REVERT: G   22 GLU cc_start: 0.8967 (tp30) cc_final: 0.8725 (tp30)
REVERT: G   47 GLU cc_start: 0.8858 (mp0) cc_final: 0.8620 (mp0)
REVERT: N   38 ARG cc_start: 0.8608 (ptt-90) cc_final: 0.8167 (ptt90)
REVERT: N   46 GLU cc_start: 0.7753 (tt0) cc_final: 0.7348 (tt0)
REVERT: N   53 GLN cc_start: 0.8753 (mp10) cc_final: 0.8030 (mp10)
REVERT: N   60 TYR cc_start: 0.8577 (m-80) cc_final: 0.7484 (m-80)
REVERT: R  170 LYS cc_start: 0.8201 (mmtt) cc_final: 0.7364 (mptt)
REVERT: R  173 PHE cc_start: 0.8196 (t80) cc_final: 0.7907 (t80)
REVERT: R  265 LYS cc_start: 0.6941 (tppt) cc_final: 0.6597 (ttpt)
  outliers start: 24
  outliers final: 19
  residues processed: 155
  average time/residue: 0.2448
  time to fit residues: 49.9477
Evaluate side-chains
  152 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 133
  time to evaluate  : 0.974 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   56 ILE
Chi-restraints excluded: chain A residue  101 ASN
Chi-restraints excluded: chain A residue  116 ASN
Chi-restraints excluded: chain A residue  124 ASP
Chi-restraints excluded: chain A residue  149 LEU
Chi-restraints excluded: chain A residue  218 SER
Chi-restraints excluded: chain B residue  146 LEU
Chi-restraints excluded: chain B residue  161 SER
Chi-restraints excluded: chain B residue  228 ASP
Chi-restraints excluded: chain B residue  296 VAL
Chi-restraints excluded: chain G residue   17 GLU
Chi-restraints excluded: chain G residue   38 MET
Chi-restraints excluded: chain R residue  101 VAL
Chi-restraints excluded: chain R residue  128 VAL
Chi-restraints excluded: chain R residue  179 MET
Chi-restraints excluded: chain R residue  245 LEU
Chi-restraints excluded: chain R residue  248 LEU
Chi-restraints excluded: chain R residue  256 VAL
Chi-restraints excluded: chain R residue  283 SER
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 101
   random chunks:
   chunk 84 optimal weight:    1.9990
   chunk 48 optimal weight:    6.9990
   chunk 38 optimal weight:    0.8980
   chunk 14 optimal weight:    2.9990
   chunk 8 optimal weight:    0.5980
   chunk 46 optimal weight:    0.7980
   chunk 29 optimal weight:    0.1980
   chunk 5 optimal weight:    0.1980
   chunk 49 optimal weight:    1.9990
   chunk 1 optimal weight:    4.9990
   chunk 90 optimal weight:    0.7980
   overall best weight:    0.5180

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

Flipped N/Q/H residues before XYZ refinement:
A 101 ASN
N   3 GLN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3773 r_free = 0.3773 target = 0.103800 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 44)----------------|
| r_work = 0.3363 r_free = 0.3363 target = 0.079131 restraints weight = 16810.485|
|-----------------------------------------------------------------------------|
r_work (start): 0.3345 rms_B_bonded: 2.89
r_work: 0.3203 rms_B_bonded: 3.50 restraints_weight: 0.5000
r_work (final): 0.3203
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8005
moved from start:          0.5365

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.050   8461  Z= 0.114
  Angle     :  0.741  30.581  11504  Z= 0.327
  Chirality :  0.064   1.815   1320
  Planarity :  0.004   0.060   1446
  Dihedral  : 11.284 172.379   1419
  Min Nonbonded Distance : 2.514

Molprobity Statistics.
  All-atom Clashscore : 8.65
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.12 %
    Favored  : 96.88 %
  Rotamer:
    Outliers :  2.74 %
    Allowed  : 18.36 %
    Favored  : 78.91 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.57 (0.27), residues: 1027
  helix:  1.72 (0.26), residues: 390
  sheet: -0.47 (0.32), residues: 232
  loop : -0.31 (0.33), residues: 405

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.011   0.001   TRP B 169 
 HIS   0.003   0.000   HIS A 209 
 PHE   0.013   0.001   PHE A  74 
 TYR   0.019   0.001   TYR N 115 
 ARG   0.008   0.000   ARG G  13 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03224 (  436)
  hydrogen bonds       : angle       4.59346 ( 1236)
  SS BOND              : bond        0.00163 (    3)
  SS BOND              : angle       0.79629 (    6)
  covalent geometry    : bond        0.00259 ( 8458)
  covalent geometry    : angle       0.74061 (11498)

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

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

  2054 Ramachandran restraints generated.
    1027 Oldfield, 0 Emsley, 1027 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2054 Ramachandran restraints generated.
    1027 Oldfield, 0 Emsley, 1027 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  171 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 24
    poor density    : 147
  time to evaluate  : 1.029 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   60 MET cc_start: 0.5292 (tpt) cc_final: 0.4980 (mmm)
REVERT: A   62 ILE cc_start: 0.8096 (tt) cc_final: 0.7640 (pt)
REVERT: B    9 GLN cc_start: 0.9200 (tm-30) cc_final: 0.8850 (pp30)
REVERT: B   10 GLU cc_start: 0.8952 (tp30) cc_final: 0.8554 (tp30)
REVERT: B  280 LYS cc_start: 0.9057 (ttpp) cc_final: 0.8526 (ttmm)
REVERT: B  289 TYR cc_start: 0.8987 (m-80) cc_final: 0.8393 (m-80)
REVERT: B  297 TRP cc_start: 0.8338 (m100) cc_final: 0.7676 (m100)
REVERT: B  336 LEU cc_start: 0.8941 (OUTLIER) cc_final: 0.8614 (tt)
REVERT: G   22 GLU cc_start: 0.8952 (tp30) cc_final: 0.8721 (tp30)
REVERT: N    3 GLN cc_start: 0.8390 (mt0) cc_final: 0.8169 (mt0)
REVERT: N    5 GLN cc_start: 0.7781 (mp10) cc_final: 0.7532 (mp10)
REVERT: N   19 ARG cc_start: 0.8402 (ttt90) cc_final: 0.8109 (ttt90)
REVERT: N   38 ARG cc_start: 0.8551 (ptt-90) cc_final: 0.8070 (ptt90)
REVERT: N   46 GLU cc_start: 0.7758 (tt0) cc_final: 0.7301 (tt0)
REVERT: N   51 ILE cc_start: 0.7596 (pt) cc_final: 0.7294 (pt)
REVERT: N   53 GLN cc_start: 0.8799 (mp10) cc_final: 0.8336 (mp10)
REVERT: N   60 TYR cc_start: 0.8597 (m-80) cc_final: 0.8181 (m-80)
REVERT: R  170 LYS cc_start: 0.8225 (mmtt) cc_final: 0.7340 (mptt)
REVERT: R  173 PHE cc_start: 0.8099 (t80) cc_final: 0.7770 (t80)
REVERT: R  307 ARG cc_start: 0.8726 (tmm160) cc_final: 0.8495 (ttp80)
  outliers start: 24
  outliers final: 15
  residues processed: 164
  average time/residue: 0.2865
  time to fit residues: 61.0862
Evaluate side-chains
  151 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 16
    poor density    : 135
  time to evaluate  : 1.012 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   56 ILE
Chi-restraints excluded: chain A residue  101 ASN
Chi-restraints excluded: chain A residue  116 ASN
Chi-restraints excluded: chain A residue  124 ASP
Chi-restraints excluded: chain A residue  149 LEU
Chi-restraints excluded: chain A residue  218 SER
Chi-restraints excluded: chain B residue  161 SER
Chi-restraints excluded: chain B residue  296 VAL
Chi-restraints excluded: chain B residue  336 LEU
Chi-restraints excluded: chain G residue   17 GLU
Chi-restraints excluded: chain G residue   38 MET
Chi-restraints excluded: chain R residue    5 THR
Chi-restraints excluded: chain R residue  101 VAL
Chi-restraints excluded: chain R residue  245 LEU
Chi-restraints excluded: chain R residue  248 LEU
Chi-restraints excluded: chain R residue  283 SER
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 101
   random chunks:
   chunk 69 optimal weight:    5.9990
   chunk 59 optimal weight:    9.9990
   chunk 55 optimal weight:    7.9990
   chunk 61 optimal weight:    4.9990
   chunk 0 optimal weight:   10.0000
   chunk 72 optimal weight:    0.9990
   chunk 100 optimal weight:    9.9990
   chunk 73 optimal weight:    0.7980
   chunk 21 optimal weight:    0.5980
   chunk 95 optimal weight:    2.9990
   chunk 58 optimal weight:    8.9990
   overall best weight:    2.0786

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

Flipped N/Q/H residues before XYZ refinement:
A 101 ASN
** R 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3717 r_free = 0.3717 target = 0.100472 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 46)----------------|
| r_work = 0.3293 r_free = 0.3293 target = 0.075595 restraints weight = 16969.962|
|-----------------------------------------------------------------------------|
r_work (start): 0.3274 rms_B_bonded: 2.87
r_work: 0.3130 rms_B_bonded: 3.45 restraints_weight: 0.5000
r_work (final): 0.3130
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8066
moved from start:          0.5564

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.060   8461  Z= 0.185
  Angle     :  0.774  30.871  11504  Z= 0.347
  Chirality :  0.065   1.804   1320
  Planarity :  0.004   0.061   1446
  Dihedral  : 11.356 171.801   1419
  Min Nonbonded Distance : 2.498

Molprobity Statistics.
  All-atom Clashscore : 10.46
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.92 %
    Favored  : 97.08 %
  Rotamer:
    Outliers :  2.51 %
    Allowed  : 18.70 %
    Favored  : 78.79 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.47 (0.27), residues: 1027
  helix:  1.66 (0.26), residues: 391
  sheet: -0.61 (0.32), residues: 233
  loop : -0.35 (0.33), residues: 403

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.011   0.001   TRP B 169 
 HIS   0.003   0.001   HIS A 209 
 PHE   0.015   0.001   PHE A  74 
 TYR   0.024   0.001   TYR N 115 
 ARG   0.004   0.000   ARG N  19 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03477 (  436)
  hydrogen bonds       : angle       4.69710 ( 1236)
  SS BOND              : bond        0.00088 (    3)
  SS BOND              : angle       0.86249 (    6)
  covalent geometry    : bond        0.00426 ( 8458)
  covalent geometry    : angle       0.77422 (11498)

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

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

  2054 Ramachandran restraints generated.
    1027 Oldfield, 0 Emsley, 1027 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2054 Ramachandran restraints generated.
    1027 Oldfield, 0 Emsley, 1027 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  160 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 22
    poor density    : 138
  time to evaluate  : 0.877 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   60 MET cc_start: 0.5376 (tpt) cc_final: 0.5065 (mmm)
REVERT: A   62 ILE cc_start: 0.8082 (tt) cc_final: 0.7602 (pt)
REVERT: B    9 GLN cc_start: 0.9238 (tm-30) cc_final: 0.8882 (pp30)
REVERT: B   10 GLU cc_start: 0.9011 (tp30) cc_final: 0.8644 (tp30)
REVERT: B  280 LYS cc_start: 0.9094 (ttpp) cc_final: 0.8566 (ttmm)
REVERT: G   22 GLU cc_start: 0.8994 (tp30) cc_final: 0.8736 (tp30)
REVERT: G   47 GLU cc_start: 0.8896 (mp0) cc_final: 0.8679 (mp0)
REVERT: N   19 ARG cc_start: 0.8456 (ttt90) cc_final: 0.8155 (ttt90)
REVERT: N   38 ARG cc_start: 0.8583 (ptt-90) cc_final: 0.8139 (ptt90)
REVERT: N   46 GLU cc_start: 0.7805 (tt0) cc_final: 0.7355 (tt0)
REVERT: N   51 ILE cc_start: 0.7862 (pt) cc_final: 0.7569 (pt)
REVERT: N   53 GLN cc_start: 0.8749 (mp10) cc_final: 0.8160 (mp10)
REVERT: N   60 TYR cc_start: 0.8685 (m-80) cc_final: 0.8200 (m-80)
REVERT: N   78 THR cc_start: 0.9037 (m) cc_final: 0.8394 (p)
REVERT: N  122 THR cc_start: 0.8328 (m) cc_final: 0.7868 (p)
REVERT: R  170 LYS cc_start: 0.8378 (mmtt) cc_final: 0.7447 (mptt)
REVERT: R  173 PHE cc_start: 0.8207 (t80) cc_final: 0.7890 (t80)
  outliers start: 22
  outliers final: 19
  residues processed: 156
  average time/residue: 0.2606
  time to fit residues: 53.1179
Evaluate side-chains
  152 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 133
  time to evaluate  : 0.873 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   56 ILE
Chi-restraints excluded: chain A residue  101 ASN
Chi-restraints excluded: chain A residue  116 ASN
Chi-restraints excluded: chain A residue  124 ASP
Chi-restraints excluded: chain A residue  149 LEU
Chi-restraints excluded: chain A residue  218 SER
Chi-restraints excluded: chain B residue   59 TYR
Chi-restraints excluded: chain B residue  146 LEU
Chi-restraints excluded: chain B residue  161 SER
Chi-restraints excluded: chain B residue  228 ASP
Chi-restraints excluded: chain B residue  296 VAL
Chi-restraints excluded: chain B residue  336 LEU
Chi-restraints excluded: chain G residue   17 GLU
Chi-restraints excluded: chain G residue   38 MET
Chi-restraints excluded: chain R residue    5 THR
Chi-restraints excluded: chain R residue  101 VAL
Chi-restraints excluded: chain R residue  245 LEU
Chi-restraints excluded: chain R residue  248 LEU
Chi-restraints excluded: chain R residue  283 SER
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 101
   random chunks:
   chunk 24 optimal weight:    6.9990
   chunk 27 optimal weight:    0.9980
   chunk 46 optimal weight:    0.5980
   chunk 86 optimal weight:    0.8980
   chunk 67 optimal weight:    3.9990
   chunk 74 optimal weight:    0.9980
   chunk 29 optimal weight:    0.6980
   chunk 32 optimal weight:    0.9980
   chunk 69 optimal weight:    5.9990
   chunk 7 optimal weight:    5.9990
   chunk 60 optimal weight:    0.8980
   overall best weight:    0.8180

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

Flipped N/Q/H residues before XYZ refinement:
A 101 ASN
** R 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3757 r_free = 0.3757 target = 0.102997 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 56)----------------|
| r_work = 0.3344 r_free = 0.3344 target = 0.078231 restraints weight = 16677.830|
|-----------------------------------------------------------------------------|
r_work (start): 0.3309 rms_B_bonded: 2.88
r_work: 0.3143 rms_B_bonded: 3.57 restraints_weight: 0.5000
r_work (final): 0.3143
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8031
moved from start:          0.5592

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.050   8461  Z= 0.129
  Angle     :  0.776  30.587  11504  Z= 0.348
  Chirality :  0.065   1.810   1320
  Planarity :  0.004   0.060   1446
  Dihedral  : 11.307 172.917   1419
  Min Nonbonded Distance : 2.478

Molprobity Statistics.
  All-atom Clashscore : 9.43
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.31 %
    Favored  : 96.69 %
  Rotamer:
    Outliers :  2.51 %
    Allowed  : 19.27 %
    Favored  : 78.22 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.53 (0.27), residues: 1027
  helix:  1.73 (0.26), residues: 392
  sheet: -0.61 (0.33), residues: 229
  loop : -0.33 (0.34), residues: 406

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.014   0.001   TRP N  36 
 HIS   0.003   0.000   HIS A 209 
 PHE   0.014   0.001   PHE A  74 
 TYR   0.020   0.001   TYR N 115 
 ARG   0.012   0.000   ARG G  13 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03324 (  436)
  hydrogen bonds       : angle       4.60423 ( 1236)
  SS BOND              : bond        0.00172 (    3)
  SS BOND              : angle       0.64866 (    6)
  covalent geometry    : bond        0.00298 ( 8458)
  covalent geometry    : angle       0.77654 (11498)

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

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

  2054 Ramachandran restraints generated.
    1027 Oldfield, 0 Emsley, 1027 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2054 Ramachandran restraints generated.
    1027 Oldfield, 0 Emsley, 1027 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  168 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 22
    poor density    : 146
  time to evaluate  : 0.987 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   60 MET cc_start: 0.5367 (tpt) cc_final: 0.5031 (mmm)
REVERT: A   62 ILE cc_start: 0.8121 (tt) cc_final: 0.7658 (pt)
REVERT: B    9 GLN cc_start: 0.9258 (tm-30) cc_final: 0.8901 (pp30)
REVERT: B   10 GLU cc_start: 0.9023 (tp30) cc_final: 0.8652 (tp30)
REVERT: B  127 LYS cc_start: 0.9096 (mmtt) cc_final: 0.8779 (mmtp)
REVERT: B  280 LYS cc_start: 0.9064 (ttpp) cc_final: 0.8543 (ttmm)
REVERT: B  289 TYR cc_start: 0.8963 (m-80) cc_final: 0.8387 (m-80)
REVERT: B  297 TRP cc_start: 0.8380 (m100) cc_final: 0.7626 (m100)
REVERT: B  336 LEU cc_start: 0.8948 (OUTLIER) cc_final: 0.8638 (tt)
REVERT: G   22 GLU cc_start: 0.9032 (tp30) cc_final: 0.8805 (tp30)
REVERT: G   29 LYS cc_start: 0.8965 (mmtt) cc_final: 0.8690 (tppt)
REVERT: G   47 GLU cc_start: 0.8872 (mp0) cc_final: 0.8653 (mp0)
REVERT: N    3 GLN cc_start: 0.8387 (mt0) cc_final: 0.8169 (mt0)
REVERT: N    5 GLN cc_start: 0.7838 (mp10) cc_final: 0.7507 (mp10)
REVERT: N   19 ARG cc_start: 0.8468 (ttt90) cc_final: 0.8166 (ttt90)
REVERT: N   38 ARG cc_start: 0.8552 (ptt-90) cc_final: 0.8112 (ptt90)
REVERT: N   46 GLU cc_start: 0.7797 (tt0) cc_final: 0.7356 (tt0)
REVERT: N   51 ILE cc_start: 0.7616 (pt) cc_final: 0.7317 (pt)
REVERT: N   53 GLN cc_start: 0.8776 (mp10) cc_final: 0.8216 (mp10)
REVERT: N   60 TYR cc_start: 0.8652 (m-80) cc_final: 0.8227 (m-80)
REVERT: N   78 THR cc_start: 0.8845 (m) cc_final: 0.8341 (p)
REVERT: N   80 TYR cc_start: 0.8065 (m-80) cc_final: 0.7189 (m-80)
REVERT: N  122 THR cc_start: 0.8296 (m) cc_final: 0.7755 (p)
REVERT: R  170 LYS cc_start: 0.8249 (mmtt) cc_final: 0.7396 (mptt)
REVERT: R  173 PHE cc_start: 0.8089 (t80) cc_final: 0.7756 (t80)
  outliers start: 22
  outliers final: 18
  residues processed: 163
  average time/residue: 0.2678
  time to fit residues: 57.7372
Evaluate side-chains
  160 residues out of total 884 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 141
  time to evaluate  : 1.275 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   56 ILE
Chi-restraints excluded: chain A residue  101 ASN
Chi-restraints excluded: chain A residue  116 ASN
Chi-restraints excluded: chain A residue  124 ASP
Chi-restraints excluded: chain A residue  149 LEU
Chi-restraints excluded: chain A residue  218 SER
Chi-restraints excluded: chain B residue  146 LEU
Chi-restraints excluded: chain B residue  161 SER
Chi-restraints excluded: chain B residue  228 ASP
Chi-restraints excluded: chain B residue  296 VAL
Chi-restraints excluded: chain B residue  336 LEU
Chi-restraints excluded: chain G residue   17 GLU
Chi-restraints excluded: chain G residue   38 MET
Chi-restraints excluded: chain N residue   84 ASN
Chi-restraints excluded: chain R residue    5 THR
Chi-restraints excluded: chain R residue  101 VAL
Chi-restraints excluded: chain R residue  245 LEU
Chi-restraints excluded: chain R residue  248 LEU
Chi-restraints excluded: chain R residue  283 SER
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 101
   random chunks:
   chunk 16 optimal weight:    0.0970
   chunk 86 optimal weight:    3.9990
   chunk 82 optimal weight:    0.6980
   chunk 35 optimal weight:    0.6980
   chunk 1 optimal weight:    2.9990
   chunk 38 optimal weight:    4.9990
   chunk 2 optimal weight:    0.7980
   chunk 24 optimal weight:    5.9990
   chunk 19 optimal weight:    0.9990
   chunk 50 optimal weight:    3.9990
   chunk 67 optimal weight:    2.9990
   overall best weight:    0.6580

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

Flipped N/Q/H residues before XYZ refinement:
A 101 ASN
** R 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3759 r_free = 0.3759 target = 0.103335 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 49)----------------|
| r_work = 0.3353 r_free = 0.3353 target = 0.078658 restraints weight = 16893.231|
|-----------------------------------------------------------------------------|
r_work (start): 0.3307 rms_B_bonded: 2.90
r_work: 0.3156 rms_B_bonded: 3.52 restraints_weight: 0.5000
r_work (final): 0.3156
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8022
moved from start:          0.5648

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.050   8461  Z= 0.122
  Angle     :  0.776  30.583  11504  Z= 0.347
  Chirality :  0.065   1.811   1320
  Planarity :  0.004   0.060   1446
  Dihedral  : 11.273 172.763   1419
  Min Nonbonded Distance : 2.471

Molprobity Statistics.
  All-atom Clashscore : 9.31
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.92 %
    Favored  : 97.08 %
  Rotamer:
    Outliers :  2.28 %
    Allowed  : 19.50 %
    Favored  : 78.22 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.53 (0.27), residues: 1027
  helix:  1.74 (0.26), residues: 392
  sheet: -0.60 (0.33), residues: 229
  loop : -0.34 (0.33), residues: 406

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.013   0.001   TRP B 169 
 HIS   0.003   0.000   HIS A 209 
 PHE   0.013   0.001   PHE A  74 
 TYR   0.019   0.001   TYR N 115 
 ARG   0.006   0.000   ARG B 129 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03344 (  436)
  hydrogen bonds       : angle       4.64745 ( 1236)
  SS BOND              : bond        0.00146 (    3)
  SS BOND              : angle       0.54507 (    6)
  covalent geometry    : bond        0.00281 ( 8458)
  covalent geometry    : angle       0.77609 (11498)
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 4841.25 seconds
wall clock time: 86 minutes 2.19 seconds (5162.19 seconds total)