Starting phenix.real_space_refine
on Fri Aug 22 12:56:22 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/7yns_33970/08_2025/7yns_33970.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/7yns_33970/08_2025/7yns_33970.map

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

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

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    model {
      file = "/net/cci-nas-00/data/ceres_data/7yns_33970/08_2025/7yns_33970.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/7yns_33970/08_2025/7yns_33970.cif"
    real_map_files = "/net/cci-nas-00/data/ceres_data/7yns_33970/08_2025/7yns_33970.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/7yns_33970/08_2025/7yns_33970.map"
  }
  resolution = 3.0
  write_initial_geo_file = False
  refinement {
    macro_cycles = 10
  }


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

Validating inputs
Origin is already at (0, 0, 0), no shifts will be applied
-------------------------------------------------------------------------------
Processing inputs
*****************
Set random seed
  Set to: 0
Set model cs if undefined
Decide on map wrapping
  Map wrapping is set to: False
Normalize map: mean=0, sd=1
  Input map: mean=   0.000 sd=   0.003
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: 3
    Type Number    sf(0)   Gaussians
     C    1590      2.51       5
     N     438      2.21       5
     O     498      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model
  Monomer Library directory:
    "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib"
  Total number of atoms: 2526
  Number of models: 1
  Model: ""
    Number of chains: 1
    Chain: "C"
      Number of atoms: 421
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 61, 421
          Classifications: {'peptide': 61}
          Link IDs: {'TRANS': 60}
  Restraints were copied for chains:
    D, E, F, A, B
  Time building chain proxies: 0.42, per 1000 atoms: 0.17
  Number of scatterers: 2526
  At special positions: 0
  Unit cell: (100.43, 107.07, 30.71, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 3
    Type Number    sf(0)
     O     498      8.00
     N     438      7.00
     C    1590      6.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=0, symmetry=0

  Automatic linking
    Parameters for automatic linking
      Linking & cutoffs
        Metal                : Auto  - 3.00
        Amino acid           : True  - 1.90
        Carbohydrate         : True  - 1.99
        Ligands              : True  - 1.99
        Small molecules      : False - 1.98
        Amino acid - RNA/DNA : False
      
  Number of custom bonds: simple=0, symmetry=0
  Time building additional restraints: 0.19
  Conformation dependent library (CDL) restraints added in 120.1 milliseconds
  
  Enol-peptide restraints added in 476.8 nanoseconds
  

  708 Ramachandran restraints generated.
    354 Oldfield, 0 Emsley, 354 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  624

  Finding SS restraints...
    Secondary structure from input PDB file:
      0 helices and 6 sheets defined
      0.0% alpha, 45.9% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 0.05
  Creating SS restraints...
    Processing sheet with id=AA1, first strand: chain 'D' and resid 45 through 58
      removed outlier: 6.429A  pdb=" N   LYS C  45 " --> pdb=" O   GLU D  46 " (cutoff:3.500A)
      removed outlier: 6.256A  pdb=" N   VAL D  48 " --> pdb=" O   LYS C  45 " (cutoff:3.500A)
      removed outlier: 7.552A  pdb=" N   GLY C  47 " --> pdb=" O   VAL D  48 " (cutoff:3.500A)
      removed outlier: 10.034A  pdb=" N   HIS D  50 " --> pdb=" O   GLY C  47 " (cutoff:3.500A)
      removed outlier: 8.770A  pdb=" N   VAL C  49 " --> pdb=" O   HIS D  50 " (cutoff:3.500A)
      removed outlier: 9.317A  pdb=" N   VAL D  52 " --> pdb=" O   VAL C  49 " (cutoff:3.500A)
      removed outlier: 6.824A  pdb=" N   GLY C  51 " --> pdb=" O   VAL D  52 " (cutoff:3.500A)
      removed outlier: 8.109A  pdb=" N   THR D  54 " --> pdb=" O   GLY C  51 " (cutoff:3.500A)
      removed outlier: 6.474A  pdb=" N   ALA C  53 " --> pdb=" O   THR D  54 " (cutoff:3.500A)
      removed outlier: 8.207A  pdb=" N   ALA D  56 " --> pdb=" O   ALA C  53 " (cutoff:3.500A)
      removed outlier: 6.695A  pdb=" N   VAL C  55 " --> pdb=" O   ALA D  56 " (cutoff:3.500A)
      removed outlier: 7.724A  pdb=" N   LYS D  58 " --> pdb=" O   VAL C  55 " (cutoff:3.500A)
      removed outlier: 6.215A  pdb=" N   GLU C  57 " --> pdb=" O   LYS D  58 " (cutoff:3.500A)
      removed outlier: 6.825A  pdb=" N   VAL C  48 " --> pdb=" O   GLY E  47 " (cutoff:3.500A)
      removed outlier: 6.926A  pdb=" N   VAL E  49 " --> pdb=" O   VAL C  48 " (cutoff:3.500A)
      removed outlier: 6.888A  pdb=" N   HIS C  50 " --> pdb=" O   VAL E  49 " (cutoff:3.500A)
      removed outlier: 6.839A  pdb=" N   GLY E  51 " --> pdb=" O   HIS C  50 " (cutoff:3.500A)
    Processing sheet with id=AA2, first strand: chain 'D' and resid 70 through 82
      removed outlier: 9.083A  pdb=" N   VAL C  70 " --> pdb=" O   VAL D  71 " (cutoff:3.500A)
      removed outlier: 10.333A  pdb=" N   GLY D  73 " --> pdb=" O   VAL C  70 " (cutoff:3.500A)
      removed outlier: 6.389A  pdb=" N   THR C  72 " --> pdb=" O   GLY D  73 " (cutoff:3.500A)
      removed outlier: 8.907A  pdb=" N   THR D  75 " --> pdb=" O   THR C  72 " (cutoff:3.500A)
      removed outlier: 6.074A  pdb=" N   VAL C  74 " --> pdb=" O   THR D  75 " (cutoff:3.500A)
      removed outlier: 5.975A  pdb=" N   VAL D  77 " --> pdb=" O   VAL C  74 " (cutoff:3.500A)
      removed outlier: 7.556A  pdb=" N   ALA C  76 " --> pdb=" O   VAL D  77 " (cutoff:3.500A)
      removed outlier: 10.183A  pdb=" N   GLN D  79 " --> pdb=" O   ALA C  76 " (cutoff:3.500A)
      removed outlier: 8.886A  pdb=" N   ALA C  78 " --> pdb=" O   GLN D  79 " (cutoff:3.500A)
      removed outlier: 10.534A  pdb=" N   THR D  81 " --> pdb=" O   ALA C  78 " (cutoff:3.500A)
      removed outlier: 8.961A  pdb=" N   LYS C  80 " --> pdb=" O   THR D  81 " (cutoff:3.500A)
      removed outlier: 6.943A  pdb=" N   VAL C  71 " --> pdb=" O   VAL E  70 " (cutoff:3.500A)
      removed outlier: 6.941A  pdb=" N   THR E  72 " --> pdb=" O   VAL C  71 " (cutoff:3.500A)
      removed outlier: 6.947A  pdb=" N   GLY C  73 " --> pdb=" O   THR E  72 " (cutoff:3.500A)
      removed outlier: 6.834A  pdb=" N   VAL C  77 " --> pdb=" O   ALA E  76 " (cutoff:3.500A)
      removed outlier: 6.938A  pdb=" N   ALA E  78 " --> pdb=" O   VAL C  77 " (cutoff:3.500A)
      removed outlier: 6.843A  pdb=" N   GLN C  79 " --> pdb=" O   ALA E  78 " (cutoff:3.500A)
      removed outlier: 6.880A  pdb=" N   LYS E  80 " --> pdb=" O   GLN C  79 " (cutoff:3.500A)
      removed outlier: 6.912A  pdb=" N   THR C  81 " --> pdb=" O   LYS E  80 " (cutoff:3.500A)
      removed outlier: 6.928A  pdb=" N   VAL E  82 " --> pdb=" O   THR C  81 " (cutoff:3.500A)
    Processing sheet with id=AA3, first strand: chain 'D' and resid 86 through 89
      removed outlier: 6.924A  pdb=" N   SER C  87 " --> pdb=" O   GLY D  86 " (cutoff:3.500A)
      removed outlier: 6.865A  pdb=" N   ILE D  88 " --> pdb=" O   SER C  87 " (cutoff:3.500A)
      removed outlier: 8.904A  pdb=" N   GLY C  86 " --> pdb=" O   SER E  87 " (cutoff:3.500A)
      removed outlier: 9.427A  pdb=" N   ALA E  89 " --> pdb=" O   GLY C  86 " (cutoff:3.500A)
      removed outlier: 5.813A  pdb=" N   ILE C  88 " --> pdb=" O   ALA E  89 " (cutoff:3.500A)
    Processing sheet with id=AA4, first strand: chain 'A' and resid 45 through 58
      removed outlier: 6.415A  pdb=" N   LYS F  45 " --> pdb=" O   GLU A  46 " (cutoff:3.500A)
      removed outlier: 6.261A  pdb=" N   VAL A  48 " --> pdb=" O   LYS F  45 " (cutoff:3.500A)
      removed outlier: 7.578A  pdb=" N   GLY F  47 " --> pdb=" O   VAL A  48 " (cutoff:3.500A)
      removed outlier: 10.062A  pdb=" N   HIS A  50 " --> pdb=" O   GLY F  47 " (cutoff:3.500A)
      removed outlier: 8.795A  pdb=" N   VAL F  49 " --> pdb=" O   HIS A  50 " (cutoff:3.500A)
      removed outlier: 9.338A  pdb=" N   VAL A  52 " --> pdb=" O   VAL F  49 " (cutoff:3.500A)
      removed outlier: 6.839A  pdb=" N   GLY F  51 " --> pdb=" O   VAL A  52 " (cutoff:3.500A)
      removed outlier: 8.124A  pdb=" N   THR A  54 " --> pdb=" O   GLY F  51 " (cutoff:3.500A)
      removed outlier: 6.487A  pdb=" N   ALA F  53 " --> pdb=" O   THR A  54 " (cutoff:3.500A)
      removed outlier: 8.219A  pdb=" N   ALA A  56 " --> pdb=" O   ALA F  53 " (cutoff:3.500A)
      removed outlier: 6.704A  pdb=" N   VAL F  55 " --> pdb=" O   ALA A  56 " (cutoff:3.500A)
      removed outlier: 7.734A  pdb=" N   LYS A  58 " --> pdb=" O   VAL F  55 " (cutoff:3.500A)
      removed outlier: 6.225A  pdb=" N   GLU F  57 " --> pdb=" O   LYS A  58 " (cutoff:3.500A)
      removed outlier: 6.833A  pdb=" N   VAL F  48 " --> pdb=" O   GLY B  47 " (cutoff:3.500A)
      removed outlier: 6.927A  pdb=" N   VAL B  49 " --> pdb=" O   VAL F  48 " (cutoff:3.500A)
      removed outlier: 6.894A  pdb=" N   HIS F  50 " --> pdb=" O   VAL B  49 " (cutoff:3.500A)
      removed outlier: 6.838A  pdb=" N   GLY B  51 " --> pdb=" O   HIS F  50 " (cutoff:3.500A)
    Processing sheet with id=AA5, first strand: chain 'A' and resid 70 through 82
      removed outlier: 9.089A  pdb=" N   VAL F  70 " --> pdb=" O   VAL A  71 " (cutoff:3.500A)
      removed outlier: 10.338A  pdb=" N   GLY A  73 " --> pdb=" O   VAL F  70 " (cutoff:3.500A)
      removed outlier: 6.396A  pdb=" N   THR F  72 " --> pdb=" O   GLY A  73 " (cutoff:3.500A)
      removed outlier: 8.913A  pdb=" N   THR A  75 " --> pdb=" O   THR F  72 " (cutoff:3.500A)
      removed outlier: 6.083A  pdb=" N   VAL F  74 " --> pdb=" O   THR A  75 " (cutoff:3.500A)
      removed outlier: 5.980A  pdb=" N   VAL A  77 " --> pdb=" O   VAL F  74 " (cutoff:3.500A)
      removed outlier: 7.552A  pdb=" N   ALA F  76 " --> pdb=" O   VAL A  77 " (cutoff:3.500A)
      removed outlier: 10.179A  pdb=" N   GLN A  79 " --> pdb=" O   ALA F  76 " (cutoff:3.500A)
      removed outlier: 8.885A  pdb=" N   ALA F  78 " --> pdb=" O   GLN A  79 " (cutoff:3.500A)
      removed outlier: 10.530A  pdb=" N   THR A  81 " --> pdb=" O   ALA F  78 " (cutoff:3.500A)
      removed outlier: 8.961A  pdb=" N   LYS F  80 " --> pdb=" O   THR A  81 " (cutoff:3.500A)
      removed outlier: 6.942A  pdb=" N   VAL F  71 " --> pdb=" O   VAL B  70 " (cutoff:3.500A)
      removed outlier: 6.940A  pdb=" N   THR B  72 " --> pdb=" O   VAL F  71 " (cutoff:3.500A)
      removed outlier: 6.947A  pdb=" N   GLY F  73 " --> pdb=" O   THR B  72 " (cutoff:3.500A)
      removed outlier: 6.833A  pdb=" N   VAL F  77 " --> pdb=" O   ALA B  76 " (cutoff:3.500A)
      removed outlier: 6.942A  pdb=" N   ALA B  78 " --> pdb=" O   VAL F  77 " (cutoff:3.500A)
      removed outlier: 6.846A  pdb=" N   GLN F  79 " --> pdb=" O   ALA B  78 " (cutoff:3.500A)
      removed outlier: 6.886A  pdb=" N   LYS B  80 " --> pdb=" O   GLN F  79 " (cutoff:3.500A)
      removed outlier: 6.916A  pdb=" N   THR F  81 " --> pdb=" O   LYS B  80 " (cutoff:3.500A)
      removed outlier: 6.936A  pdb=" N   VAL B  82 " --> pdb=" O   THR F  81 " (cutoff:3.500A)
    Processing sheet with id=AA6, first strand: chain 'A' and resid 86 through 89
      removed outlier: 6.935A  pdb=" N   SER F  87 " --> pdb=" O   GLY A  86 " (cutoff:3.500A)
      removed outlier: 6.873A  pdb=" N   ILE A  88 " --> pdb=" O   SER F  87 " (cutoff:3.500A)
      removed outlier: 8.905A  pdb=" N   GLY F  86 " --> pdb=" O   SER B  87 " (cutoff:3.500A)
      removed outlier: 9.427A  pdb=" N   ALA B  89 " --> pdb=" O   GLY F  86 " (cutoff:3.500A)
      removed outlier: 5.817A  pdb=" N   ILE F  88 " --> pdb=" O   ALA B  89 " (cutoff:3.500A)

    26 hydrogen bonds defined for protein.
    78 hydrogen bond angles defined for protein.
    Restraints generated for nucleic acids:
      0 hydrogen bonds
      0 hydrogen bond angles
      0 basepair planarities
      0 basepair parallelities
      0 stacking parallelities
  Total time for adding SS restraints: 0.28

  Time building geometry restraints manager: 0.27 seconds

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

  Histogram of bond lengths:
        1.22 -     1.29: 432
        1.29 -     1.35: 390
        1.35 -     1.41: 102
        1.41 -     1.48: 421
        1.48 -     1.54: 1193
  Bond restraints: 2538
  Sorted by residual:
  bond pdb=" CB  THR D  75 "
       pdb=" CG2 THR D  75 "
    ideal  model  delta    sigma   weight residual
    1.521  1.484  0.037 3.30e-02 9.18e+02 1.28e+00
  bond pdb=" CB  THR F  75 "
       pdb=" CG2 THR F  75 "
    ideal  model  delta    sigma   weight residual
    1.521  1.484  0.037 3.30e-02 9.18e+02 1.25e+00
  bond pdb=" CB  THR A  75 "
       pdb=" CG2 THR A  75 "
    ideal  model  delta    sigma   weight residual
    1.521  1.484  0.037 3.30e-02 9.18e+02 1.24e+00
  bond pdb=" CB  THR C  75 "
       pdb=" CG2 THR C  75 "
    ideal  model  delta    sigma   weight residual
    1.521  1.484  0.037 3.30e-02 9.18e+02 1.24e+00
  bond pdb=" CB  THR B  75 "
       pdb=" CG2 THR B  75 "
    ideal  model  delta    sigma   weight residual
    1.521  1.485  0.036 3.30e-02 9.18e+02 1.22e+00
  ... (remaining 2533 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     0.60: 2479
        0.60 -     1.19: 721
        1.19 -     1.79: 149
        1.79 -     2.39: 53
        2.39 -     2.99: 30
  Bond angle restraints: 3432
  Sorted by residual:
  angle pdb=" N   GLY F  67 "
        pdb=" CA  GLY F  67 "
        pdb=" C   GLY F  67 "
      ideal   model   delta    sigma   weight residual
     114.76  117.58   -2.82 1.70e+00 3.46e-01 2.76e+00
  angle pdb=" N   GLY D  67 "
        pdb=" CA  GLY D  67 "
        pdb=" C   GLY D  67 "
      ideal   model   delta    sigma   weight residual
     114.76  117.57   -2.81 1.70e+00 3.46e-01 2.74e+00
  angle pdb=" N   GLY B  67 "
        pdb=" CA  GLY B  67 "
        pdb=" C   GLY B  67 "
      ideal   model   delta    sigma   weight residual
     114.76  117.57   -2.81 1.70e+00 3.46e-01 2.72e+00
  angle pdb=" N   GLY E  67 "
        pdb=" CA  GLY E  67 "
        pdb=" C   GLY E  67 "
      ideal   model   delta    sigma   weight residual
     114.76  117.56   -2.80 1.70e+00 3.46e-01 2.72e+00
  angle pdb=" N   GLY A  67 "
        pdb=" CA  GLY A  67 "
        pdb=" C   GLY A  67 "
      ideal   model   delta    sigma   weight residual
     115.08  117.61   -2.53 1.54e+00 4.22e-01 2.71e+00
  ... (remaining 3427 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -     8.16: 1116
        8.16 -    16.31: 252
       16.31 -    24.47: 78
       24.47 -    32.62: 18
       32.62 -    40.78: 18
  Dihedral angle restraints: 1482
    sinusoidal: 492
      harmonic: 990
  Sorted by residual:
  dihedral pdb=" CA  LYS D  80 "
           pdb=" CB  LYS D  80 "
           pdb=" CG  LYS D  80 "
           pdb=" CD  LYS D  80 "
      ideal   model   delta sinusoidal    sigma   weight residual
     180.00  139.22   40.78     3      1.50e+01 4.44e-03 7.28e+00
  dihedral pdb=" CA  LYS B  80 "
           pdb=" CB  LYS B  80 "
           pdb=" CG  LYS B  80 "
           pdb=" CD  LYS B  80 "
      ideal   model   delta sinusoidal    sigma   weight residual
     180.00  139.25   40.75     3      1.50e+01 4.44e-03 7.27e+00
  dihedral pdb=" CA  LYS E  80 "
           pdb=" CB  LYS E  80 "
           pdb=" CG  LYS E  80 "
           pdb=" CD  LYS E  80 "
      ideal   model   delta sinusoidal    sigma   weight residual
     180.00  139.27   40.73     3      1.50e+01 4.44e-03 7.27e+00
  ... (remaining 1479 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.037: 202
       0.037 -    0.073: 142
       0.073 -    0.110: 86
       0.110 -    0.146: 20
       0.146 -    0.183: 6
  Chirality restraints: 456
  Sorted by residual:
  chirality pdb=" CB  THR C  75 "
            pdb=" CA  THR C  75 "
            pdb=" OG1 THR C  75 "
            pdb=" CG2 THR C  75 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.55    2.37    0.18 2.00e-01 2.50e+01 8.34e-01
  chirality pdb=" CB  THR D  75 "
            pdb=" CA  THR D  75 "
            pdb=" OG1 THR D  75 "
            pdb=" CG2 THR D  75 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.55    2.37    0.18 2.00e-01 2.50e+01 8.09e-01
  chirality pdb=" CB  THR E  75 "
            pdb=" CA  THR E  75 "
            pdb=" OG1 THR E  75 "
            pdb=" CG2 THR E  75 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.55    2.37    0.18 2.00e-01 2.50e+01 8.08e-01
  ... (remaining 453 not shown)

  Planarity restraints: 420
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CB  PHE E  94 "    0.009 2.00e-02 2.50e+03   8.26e-03 1.19e+00
        pdb=" CG  PHE E  94 "   -0.019 2.00e-02 2.50e+03
        pdb=" CD1 PHE E  94 "    0.005 2.00e-02 2.50e+03
        pdb=" CD2 PHE E  94 "    0.001 2.00e-02 2.50e+03
        pdb=" CE1 PHE E  94 "   -0.002 2.00e-02 2.50e+03
        pdb=" CE2 PHE E  94 "    0.002 2.00e-02 2.50e+03
        pdb=" CZ  PHE E  94 "    0.003 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CB  PHE B  94 "   -0.009 2.00e-02 2.50e+03   8.21e-03 1.18e+00
        pdb=" CG  PHE B  94 "    0.018 2.00e-02 2.50e+03
        pdb=" CD1 PHE B  94 "   -0.005 2.00e-02 2.50e+03
        pdb=" CD2 PHE B  94 "   -0.001 2.00e-02 2.50e+03
        pdb=" CE1 PHE B  94 "    0.002 2.00e-02 2.50e+03
        pdb=" CE2 PHE B  94 "   -0.002 2.00e-02 2.50e+03
        pdb=" CZ  PHE B  94 "   -0.003 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CB  PHE C  94 "    0.009 2.00e-02 2.50e+03   8.21e-03 1.18e+00
        pdb=" CG  PHE C  94 "   -0.019 2.00e-02 2.50e+03
        pdb=" CD1 PHE C  94 "    0.005 2.00e-02 2.50e+03
        pdb=" CD2 PHE C  94 "    0.001 2.00e-02 2.50e+03
        pdb=" CE1 PHE C  94 "   -0.002 2.00e-02 2.50e+03
        pdb=" CE2 PHE C  94 "    0.002 2.00e-02 2.50e+03
        pdb=" CZ  PHE C  94 "    0.003 2.00e-02 2.50e+03
  ... (remaining 417 not shown)

  Histogram of nonbonded interaction distances:
        2.23 -     2.77: 303
        2.77 -     3.30: 2398
        3.30 -     3.83: 3803
        3.83 -     4.37: 4190
        4.37 -     4.90: 9044
  Nonbonded interactions: 19738
  Sorted by model distance:
  nonbonded pdb=" OE1 GLU C  46 "
            pdb=" NZ  LYS C  80 "
     model   vdw
     2.233 3.120
  nonbonded pdb=" OE1 GLU D  46 "
            pdb=" NZ  LYS D  80 "
     model   vdw
     2.234 3.120
  nonbonded pdb=" OE1 GLU B  46 "
            pdb=" NZ  LYS B  80 "
     model   vdw
     2.234 3.120
  nonbonded pdb=" OE1 GLU E  46 "
            pdb=" NZ  LYS E  80 "
     model   vdw
     2.234 3.120
  nonbonded pdb=" OE1 GLU F  46 "
            pdb=" NZ  LYS F  80 "
     model   vdw
     2.234 3.120
  ... (remaining 19733 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: 0.01
Found NCS groups:
ncs_group {
  reference = chain 'C'
  selection = chain 'D'
  selection = chain 'E'
  selection = chain 'F'
  selection = chain 'A'
  selection = chain 'B'
}

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:             2.690
  Set stop_for_unknowns flag:              0.000
  Assert model is a single copy model:     0.000
  Assert all atoms have isotropic ADPs:    0.000
  Construct map_model_manager:             0.020
  Extract box with map and model:          0.050
  Check model and map are aligned:         0.010
  Set scattering table:                    0.010
  Process input model:                     3.780
  Find NCS groups from input model:        0.020
  Set up NCS constraints:                  0.010
  Set refine NCS operators:                0.000
  Adjust number of macro_cycles:           0.000
  Reset NCS operators:                     0.000
  Extract rigid body selections:           0.000
  Check and reset occupancies:             0.000
  Load rotamer database and sin/cos tables:6.100
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   12.690
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8373
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      :  0.009   0.037   2538  Z= 0.370
  Angle     :  0.656   2.987   3432  Z= 0.377
  Chirality :  0.061   0.183    456
  Planarity :  0.003   0.008    420
  Dihedral  : 11.512  40.779    858
  Min Nonbonded Distance : 2.233

Molprobity Statistics.
  All-atom Clashscore : 10.18
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  5.08 %
    Favored  : 94.92 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  2.33 %
    Favored  : 97.67 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -3.28 (0.33), residues: 354
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -2.49 (0.25), residues: 354

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TYR   0.005   0.001   TYR C  39 
 PHE   0.019   0.006   PHE E  94 
 HIS   0.009   0.006   HIS B  50 

Details of bonding type rmsd
  covalent geometry    : bond        0.00861 ( 2538)
  covalent geometry    : angle       0.65612 ( 3432)
  hydrogen bonds       : bond        0.16237 (   26)
  hydrogen bonds       : angle       7.98365 (   78)

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

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

  708 Ramachandran restraints generated.
    354 Oldfield, 0 Emsley, 354 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  708 Ramachandran restraints generated.
    354 Oldfield, 0 Emsley, 354 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  31 residues out of total 258 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 31
  time to evaluate  : 0.100 
Fit side-chains
  outliers start: 0
  outliers final: 0
  residues processed: 31
  average time/residue: 0.5744
  time to fit residues: 18.1957
Evaluate side-chains
  22 residues out of total 258 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 22
  time to evaluate  : 0.087 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 36
   random chunks:
   chunk 24 optimal weight:   10.0000
   chunk 26 optimal weight:    4.9990
   chunk 2 optimal weight:    0.9990
   chunk 16 optimal weight:    5.9990
   chunk 32 optimal weight:    2.9990
   chunk 31 optimal weight:    0.9990
   chunk 25 optimal weight:    0.9980
   chunk 19 optimal weight:    0.2980
   chunk 30 optimal weight:    9.9990
   chunk 22 optimal weight:    3.9990
   chunk 13 optimal weight:    0.5980
   overall best weight:    0.7784

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

Flipped N/Q/H residues before XYZ refinement:
A  62 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4344 r_free = 0.4344 target = 0.175441 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 36)----------------|
| r_work = 0.4018 r_free = 0.4018 target = 0.146304 restraints weight = 3026.104|
|-----------------------------------------------------------------------------|
r_work (start): 0.4009 rms_B_bonded: 2.45
r_work: 0.3906 rms_B_bonded: 2.65 restraints_weight: 0.5000
r_work: 0.3785 rms_B_bonded: 4.39 restraints_weight: 0.2500
r_work (final): 0.3785
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8505
moved from start:          0.1705

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.027   2538  Z= 0.102
  Angle     :  0.478   3.519   3432  Z= 0.274
  Chirality :  0.053   0.132    456
  Planarity :  0.002   0.014    420
  Dihedral  :  4.202  11.007    366
  Min Nonbonded Distance : 2.519

Molprobity Statistics.
  All-atom Clashscore : 4.61
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.24 %
    Favored  : 95.76 %
  Rotamer:
    Outliers :  0.78 %
    Allowed  : 11.24 %
    Favored  : 87.98 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -2.59 (0.38), residues: 354
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -1.96 (0.29), residues: 354

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TYR   0.005   0.001   TYR F  39 
 PHE   0.027   0.007   PHE E  94 
 HIS   0.003   0.001   HIS F  50 

Details of bonding type rmsd
  covalent geometry    : bond        0.00225 ( 2538)
  covalent geometry    : angle       0.47843 ( 3432)
  hydrogen bonds       : bond        0.02317 (   26)
  hydrogen bonds       : angle       6.12537 (   78)

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

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

  708 Ramachandran restraints generated.
    354 Oldfield, 0 Emsley, 354 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  708 Ramachandran restraints generated.
    354 Oldfield, 0 Emsley, 354 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  35 residues out of total 258 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 2
    poor density    : 33
  time to evaluate  : 0.104 
Fit side-chains
REVERT: E   80 LYS cc_start: 0.8664 (tttt) cc_final: 0.8118 (ttmt)
  outliers start: 2
  outliers final: 1
  residues processed: 34
  average time/residue: 0.5321
  time to fit residues: 18.5478
Evaluate side-chains
  17 residues out of total 258 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 1
    poor density    : 16
  time to evaluate  : 0.093 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain C residue   75 THR
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 36
   random chunks:
   chunk 34 optimal weight:    5.9990
   chunk 13 optimal weight:    4.9990
   chunk 0 optimal weight:   10.0000
   chunk 8 optimal weight:    6.9990
   chunk 33 optimal weight:    6.9990
   chunk 31 optimal weight:    2.9990
   chunk 19 optimal weight:    3.9990
   chunk 24 optimal weight:   10.0000
   chunk 4 optimal weight:    0.6980
   chunk 5 optimal weight:   10.0000
   chunk 26 optimal weight:    8.9990
   overall best weight:    3.7388

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

Flipped N/Q/H residues before XYZ refinement:
F  62 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4249 r_free = 0.4249 target = 0.168276 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 40)----------------|
| r_work = 0.3897 r_free = 0.3897 target = 0.137321 restraints weight = 3121.427|
|-----------------------------------------------------------------------------|
r_work (start): 0.3889 rms_B_bonded: 2.57
r_work: 0.3783 rms_B_bonded: 2.75 restraints_weight: 0.5000
r_work: 0.3663 rms_B_bonded: 4.48 restraints_weight: 0.2500
r_work (final): 0.3663
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8554
moved from start:          0.1554

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.006   0.028   2538  Z= 0.260
  Angle     :  0.600   3.288   3432  Z= 0.345
  Chirality :  0.055   0.132    456
  Planarity :  0.002   0.011    420
  Dihedral  :  4.784  14.439    366
  Min Nonbonded Distance : 2.590

Molprobity Statistics.
  All-atom Clashscore : 5.95
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.95 %
    Favored  : 96.05 %
  Rotamer:
    Outliers :  3.10 %
    Allowed  : 15.50 %
    Favored  : 81.40 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -2.61 (0.38), residues: 354
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -1.98 (0.29), residues: 354

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TYR   0.007   0.001   TYR F  39 
 PHE   0.024   0.003   PHE A  94 
 HIS   0.007   0.004   HIS C  50 

Details of bonding type rmsd
  covalent geometry    : bond        0.00602 ( 2538)
  covalent geometry    : angle       0.60042 ( 3432)
  hydrogen bonds       : bond        0.02849 (   26)
  hydrogen bonds       : angle       5.93296 (   78)

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

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

  708 Ramachandran restraints generated.
    354 Oldfield, 0 Emsley, 354 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  708 Ramachandran restraints generated.
    354 Oldfield, 0 Emsley, 354 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  28 residues out of total 258 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 8
    poor density    : 20
  time to evaluate  : 0.073 
Fit side-chains
  outliers start: 8
  outliers final: 5
  residues processed: 23
  average time/residue: 0.3137
  time to fit residues: 7.6402
Evaluate side-chains
  22 residues out of total 258 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 17
  time to evaluate  : 0.093 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain C residue   75 THR
Chi-restraints excluded: chain D residue   75 THR
Chi-restraints excluded: chain E residue   54 THR
Chi-restraints excluded: chain E residue   75 THR
Chi-restraints excluded: chain A residue   75 THR
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 36
   random chunks:
   chunk 20 optimal weight:    7.9990
   chunk 28 optimal weight:    6.9990
   chunk 35 optimal weight:   10.0000
   chunk 6 optimal weight:    8.9990
   chunk 10 optimal weight:    7.9990
   chunk 3 optimal weight:    2.9990
   chunk 16 optimal weight:    3.9990
   chunk 13 optimal weight:    4.9990
   chunk 34 optimal weight:    0.9990
   chunk 31 optimal weight:    4.9990
   chunk 4 optimal weight:    0.9990
   overall best weight:    2.7990

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4265 r_free = 0.4265 target = 0.169845 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 35)----------------|
| r_work = 0.3920 r_free = 0.3920 target = 0.139189 restraints weight = 3119.820|
|-----------------------------------------------------------------------------|
r_work (start): 0.3910 rms_B_bonded: 2.56
r_work: 0.3806 rms_B_bonded: 2.72 restraints_weight: 0.5000
r_work: 0.3688 rms_B_bonded: 4.44 restraints_weight: 0.2500
r_work (final): 0.3688
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8538
moved from start:          0.1853

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.021   2538  Z= 0.197
  Angle     :  0.531   2.937   3432  Z= 0.306
  Chirality :  0.054   0.133    456
  Planarity :  0.002   0.013    420
  Dihedral  :  4.584  13.800    366
  Min Nonbonded Distance : 2.631

Molprobity Statistics.
  All-atom Clashscore : 5.18
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.95 %
    Favored  : 96.05 %
  Rotamer:
    Outliers :  3.10 %
    Allowed  : 15.12 %
    Favored  : 81.78 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -2.42 (0.39), residues: 354
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -1.83 (0.30), residues: 354

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TYR   0.006   0.001   TYR F  39 
 PHE   0.031   0.009   PHE E  94 
 HIS   0.006   0.003   HIS F  50 

Details of bonding type rmsd
  covalent geometry    : bond        0.00452 ( 2538)
  covalent geometry    : angle       0.53059 ( 3432)
  hydrogen bonds       : bond        0.02535 (   26)
  hydrogen bonds       : angle       5.75719 (   78)

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

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

  708 Ramachandran restraints generated.
    354 Oldfield, 0 Emsley, 354 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  708 Ramachandran restraints generated.
    354 Oldfield, 0 Emsley, 354 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  27 residues out of total 258 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 8
    poor density    : 19
  time to evaluate  : 0.070 
Fit side-chains
REVERT: D   43 LYS cc_start: 0.9057 (OUTLIER) cc_final: 0.8267 (mmmm)
REVERT: A   43 LYS cc_start: 0.9075 (OUTLIER) cc_final: 0.8607 (mmmm)
  outliers start: 8
  outliers final: 5
  residues processed: 23
  average time/residue: 0.3315
  time to fit residues: 7.9862
Evaluate side-chains
  24 residues out of total 258 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 7
    poor density    : 17
  time to evaluate  : 0.073 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain C residue   75 THR
Chi-restraints excluded: chain D residue   43 LYS
Chi-restraints excluded: chain D residue   75 THR
Chi-restraints excluded: chain E residue   75 THR
Chi-restraints excluded: chain A residue   43 LYS
Chi-restraints excluded: chain A residue   75 THR
Chi-restraints excluded: chain B residue   75 THR
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 36
   random chunks:
   chunk 32 optimal weight:    8.9990
   chunk 5 optimal weight:    9.9990
   chunk 29 optimal weight:    7.9990
   chunk 19 optimal weight:    5.9990
   chunk 1 optimal weight:    7.9990
   chunk 21 optimal weight:    9.9990
   chunk 34 optimal weight:    4.9990
   chunk 30 optimal weight:    3.9990
   chunk 7 optimal weight:    0.8980
   chunk 35 optimal weight:    7.9990
   chunk 6 optimal weight:    7.9990
   overall best weight:    4.7788

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4234 r_free = 0.4234 target = 0.166858 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 38)----------------|
| r_work = 0.3879 r_free = 0.3879 target = 0.135726 restraints weight = 3079.425|
|-----------------------------------------------------------------------------|
r_work (start): 0.3872 rms_B_bonded: 2.49
r_work: 0.3765 rms_B_bonded: 2.70 restraints_weight: 0.5000
r_work: 0.3649 rms_B_bonded: 4.37 restraints_weight: 0.2500
r_work (final): 0.3649
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8602
moved from start:          0.1777

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.007   0.035   2538  Z= 0.320
  Angle     :  0.638   3.192   3432  Z= 0.369
  Chirality :  0.057   0.138    456
  Planarity :  0.003   0.014    420
  Dihedral  :  4.939  13.768    366
  Min Nonbonded Distance : 2.610

Molprobity Statistics.
  All-atom Clashscore : 5.38
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  5.65 %
    Favored  : 94.35 %
  Rotamer:
    Outliers :  3.49 %
    Allowed  : 15.12 %
    Favored  : 81.40 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -2.51 (0.38), residues: 354
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -1.90 (0.29), residues: 354

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TYR   0.008   0.001   TYR F  39 
 PHE   0.032   0.008   PHE B  94 
 HIS   0.008   0.005   HIS C  50 

Details of bonding type rmsd
  covalent geometry    : bond        0.00742 ( 2538)
  covalent geometry    : angle       0.63773 ( 3432)
  hydrogen bonds       : bond        0.03060 (   26)
  hydrogen bonds       : angle       6.01986 (   78)

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

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

  708 Ramachandran restraints generated.
    354 Oldfield, 0 Emsley, 354 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  708 Ramachandran restraints generated.
    354 Oldfield, 0 Emsley, 354 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  30 residues out of total 258 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 9
    poor density    : 21
  time to evaluate  : 0.100 
Fit side-chains
REVERT: D   43 LYS cc_start: 0.9127 (OUTLIER) cc_final: 0.7793 (mmmm)
REVERT: D   83 GLU cc_start: 0.8373 (mm-30) cc_final: 0.7843 (tm-30)
REVERT: A   43 LYS cc_start: 0.9143 (OUTLIER) cc_final: 0.8648 (mmmm)
REVERT: A   83 GLU cc_start: 0.8245 (mm-30) cc_final: 0.7826 (tm-30)
  outliers start: 9
  outliers final: 7
  residues processed: 24
  average time/residue: 0.3217
  time to fit residues: 8.1254
Evaluate side-chains
  29 residues out of total 258 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 9
    poor density    : 20
  time to evaluate  : 0.096 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain C residue   75 THR
Chi-restraints excluded: chain D residue   43 LYS
Chi-restraints excluded: chain D residue   75 THR
Chi-restraints excluded: chain E residue   54 THR
Chi-restraints excluded: chain A residue   43 LYS
Chi-restraints excluded: chain A residue   75 THR
Chi-restraints excluded: chain B residue   54 THR
Chi-restraints excluded: chain B residue   75 THR
Chi-restraints excluded: chain B residue   94 PHE
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 36
   random chunks:
   chunk 24 optimal weight:   10.0000
   chunk 26 optimal weight:    0.9980
   chunk 7 optimal weight:    0.7980
   chunk 13 optimal weight:    4.9990
   chunk 2 optimal weight:    4.9990
   chunk 31 optimal weight:    3.9990
   chunk 21 optimal weight:    3.9990
   chunk 32 optimal weight:    1.9990
   chunk 14 optimal weight:    4.9990
   chunk 35 optimal weight:    5.9990
   chunk 15 optimal weight:    0.9980
   overall best weight:    1.7584

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4281 r_free = 0.4281 target = 0.171405 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 40)----------------|
| r_work = 0.3939 r_free = 0.3939 target = 0.140927 restraints weight = 3130.550|
|-----------------------------------------------------------------------------|
r_work (start): 0.3932 rms_B_bonded: 2.57
r_work: 0.3826 rms_B_bonded: 2.76 restraints_weight: 0.5000
r_work: 0.3709 rms_B_bonded: 4.48 restraints_weight: 0.2500
r_work (final): 0.3709
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8520
moved from start:          0.2033

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.017   2538  Z= 0.138
  Angle     :  0.476   2.974   3432  Z= 0.277
  Chirality :  0.053   0.132    456
  Planarity :  0.002   0.014    420
  Dihedral  :  4.392  12.957    366
  Min Nonbonded Distance : 2.638

Molprobity Statistics.
  All-atom Clashscore : 4.61
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.95 %
    Favored  : 96.05 %
  Rotamer:
    Outliers :  2.71 %
    Allowed  : 15.12 %
    Favored  : 82.17 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -2.23 (0.41), residues: 354
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -1.69 (0.31), residues: 354

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TYR   0.006   0.001   TYR F  39 
 PHE   0.032   0.009   PHE C  94 
 HIS   0.005   0.003   HIS F  50 

Details of bonding type rmsd
  covalent geometry    : bond        0.00310 ( 2538)
  covalent geometry    : angle       0.47581 ( 3432)
  hydrogen bonds       : bond        0.02251 (   26)
  hydrogen bonds       : angle       5.55327 (   78)

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

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

  708 Ramachandran restraints generated.
    354 Oldfield, 0 Emsley, 354 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  708 Ramachandran restraints generated.
    354 Oldfield, 0 Emsley, 354 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  31 residues out of total 258 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 7
    poor density    : 24
  time to evaluate  : 0.100 
Fit side-chains
REVERT: D   83 GLU cc_start: 0.8347 (mm-30) cc_final: 0.7776 (tm-30)
REVERT: A   83 GLU cc_start: 0.8198 (mm-30) cc_final: 0.7756 (tm-30)
  outliers start: 7
  outliers final: 4
  residues processed: 27
  average time/residue: 0.4100
  time to fit residues: 11.4878
Evaluate side-chains
  24 residues out of total 258 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 20
  time to evaluate  : 0.100 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain C residue   75 THR
Chi-restraints excluded: chain D residue   75 THR
Chi-restraints excluded: chain A residue   75 THR
Chi-restraints excluded: chain B residue   75 THR
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 36
   random chunks:
   chunk 30 optimal weight:    0.3980
   chunk 5 optimal weight:    9.9990
   chunk 27 optimal weight:    5.9990
   chunk 35 optimal weight:    0.6980
   chunk 16 optimal weight:    6.9990
   chunk 12 optimal weight:    0.0270
   chunk 8 optimal weight:    5.9990
   chunk 9 optimal weight:    6.9990
   chunk 23 optimal weight:   10.0000
   chunk 31 optimal weight:    3.9990
   chunk 22 optimal weight:    0.9980
   overall best weight:    1.2240

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4315 r_free = 0.4315 target = 0.174125 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 38)----------------|
| r_work = 0.3992 r_free = 0.3992 target = 0.144839 restraints weight = 3078.396|
|-----------------------------------------------------------------------------|
r_work (start): 0.3980 rms_B_bonded: 2.47
r_work: 0.3877 rms_B_bonded: 2.67 restraints_weight: 0.5000
r_work: 0.3760 rms_B_bonded: 4.39 restraints_weight: 0.2500
r_work (final): 0.3760
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8521
moved from start:          0.2224

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.022   2538  Z= 0.112
  Angle     :  0.451   3.375   3432  Z= 0.264
  Chirality :  0.052   0.128    456
  Planarity :  0.002   0.015    420
  Dihedral  :  4.166  13.434    366
  Min Nonbonded Distance : 2.640

Molprobity Statistics.
  All-atom Clashscore : 3.84
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.95 %
    Favored  : 96.05 %
  Rotamer:
    Outliers :  1.94 %
    Allowed  : 16.28 %
    Favored  : 81.78 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -2.09 (0.42), residues: 354
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -1.58 (0.32), residues: 354

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TYR   0.005   0.001   TYR F  39 
 PHE   0.034   0.008   PHE C  94 
 HIS   0.004   0.002   HIS F  50 

Details of bonding type rmsd
  covalent geometry    : bond        0.00241 ( 2538)
  covalent geometry    : angle       0.45085 ( 3432)
  hydrogen bonds       : bond        0.01956 (   26)
  hydrogen bonds       : angle       5.29592 (   78)

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

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

  708 Ramachandran restraints generated.
    354 Oldfield, 0 Emsley, 354 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  708 Ramachandran restraints generated.
    354 Oldfield, 0 Emsley, 354 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  27 residues out of total 258 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 22
  time to evaluate  : 0.108 
Fit side-chains
REVERT: D   83 GLU cc_start: 0.8298 (mm-30) cc_final: 0.7764 (tm-30)
REVERT: A   83 GLU cc_start: 0.8159 (mm-30) cc_final: 0.7771 (tm-30)
  outliers start: 5
  outliers final: 5
  residues processed: 23
  average time/residue: 0.3192
  time to fit residues: 7.7215
Evaluate side-chains
  25 residues out of total 258 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 20
  time to evaluate  : 0.099 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain C residue   75 THR
Chi-restraints excluded: chain D residue   75 THR
Chi-restraints excluded: chain E residue   75 THR
Chi-restraints excluded: chain A residue   75 THR
Chi-restraints excluded: chain B residue   75 THR
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 36
   random chunks:
   chunk 32 optimal weight:    3.9990
   chunk 35 optimal weight:    9.9990
   chunk 11 optimal weight:    0.6980
   chunk 33 optimal weight:    0.8980
   chunk 24 optimal weight:    9.9990
   chunk 28 optimal weight:    9.9990
   chunk 21 optimal weight:    0.9980
   chunk 23 optimal weight:    7.9990
   chunk 34 optimal weight:    8.9990
   chunk 20 optimal weight:    2.9990
   chunk 9 optimal weight:    5.9990
   overall best weight:    1.9184

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4295 r_free = 0.4295 target = 0.172548 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 34)----------------|
| r_work = 0.3953 r_free = 0.3953 target = 0.141924 restraints weight = 3122.598|
|-----------------------------------------------------------------------------|
r_work (start): 0.3942 rms_B_bonded: 2.61
r_work: 0.3836 rms_B_bonded: 2.79 restraints_weight: 0.5000
r_work: 0.3715 rms_B_bonded: 4.55 restraints_weight: 0.2500
r_work (final): 0.3715
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8514
moved from start:          0.2200

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.017   2538  Z= 0.147
  Angle     :  0.489   3.195   3432  Z= 0.285
  Chirality :  0.053   0.129    456
  Planarity :  0.002   0.015    420
  Dihedral  :  4.313  13.147    366
  Min Nonbonded Distance : 2.631

Molprobity Statistics.
  All-atom Clashscore : 4.80
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.95 %
    Favored  : 96.05 %
  Rotamer:
    Outliers :  1.94 %
    Allowed  : 16.28 %
    Favored  : 81.78 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -2.06 (0.42), residues: 354
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -1.56 (0.32), residues: 354

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TYR   0.005   0.001   TYR F  39 
 PHE   0.034   0.010   PHE C  94 
 HIS   0.005   0.003   HIS C  50 

Details of bonding type rmsd
  covalent geometry    : bond        0.00329 ( 2538)
  covalent geometry    : angle       0.48892 ( 3432)
  hydrogen bonds       : bond        0.02038 (   26)
  hydrogen bonds       : angle       5.36007 (   78)

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

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

  708 Ramachandran restraints generated.
    354 Oldfield, 0 Emsley, 354 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  708 Ramachandran restraints generated.
    354 Oldfield, 0 Emsley, 354 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  25 residues out of total 258 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 20
  time to evaluate  : 0.057 
Fit side-chains
REVERT: D   83 GLU cc_start: 0.8309 (mm-30) cc_final: 0.7748 (tm-30)
REVERT: A   83 GLU cc_start: 0.8188 (mm-30) cc_final: 0.7736 (tm-30)
  outliers start: 5
  outliers final: 5
  residues processed: 21
  average time/residue: 0.2105
  time to fit residues: 4.7296
Evaluate side-chains
  24 residues out of total 258 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 19
  time to evaluate  : 0.092 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain C residue   75 THR
Chi-restraints excluded: chain D residue   75 THR
Chi-restraints excluded: chain E residue   75 THR
Chi-restraints excluded: chain A residue   75 THR
Chi-restraints excluded: chain B residue   75 THR
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 36
   random chunks:
   chunk 27 optimal weight:    6.9990
   chunk 1 optimal weight:    8.9990
   chunk 33 optimal weight:    3.9990
   chunk 17 optimal weight:    9.9990
   chunk 0 optimal weight:    9.9990
   chunk 14 optimal weight:    4.9990
   chunk 2 optimal weight:    5.9990
   chunk 21 optimal weight:    0.9980
   chunk 16 optimal weight:    7.9990
   chunk 31 optimal weight:    5.9990
   chunk 26 optimal weight:    0.9980
   overall best weight:    3.3986

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4262 r_free = 0.4262 target = 0.169755 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 39)----------------|
| r_work = 0.3911 r_free = 0.3911 target = 0.138551 restraints weight = 3188.217|
|-----------------------------------------------------------------------------|
r_work (start): 0.3890 rms_B_bonded: 2.62
r_work: 0.3786 rms_B_bonded: 2.78 restraints_weight: 0.5000
r_work: 0.3662 rms_B_bonded: 4.54 restraints_weight: 0.2500
r_work (final): 0.3662
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8546
moved from start:          0.2068

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.025   2538  Z= 0.234
  Angle     :  0.567   3.224   3432  Z= 0.328
  Chirality :  0.054   0.131    456
  Planarity :  0.003   0.015    420
  Dihedral  :  4.628  13.659    366
  Min Nonbonded Distance : 2.614

Molprobity Statistics.
  All-atom Clashscore : 4.99
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.24 %
    Favored  : 95.76 %
  Rotamer:
    Outliers :  2.71 %
    Allowed  : 15.89 %
    Favored  : 81.40 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -2.07 (0.41), residues: 354
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -1.57 (0.32), residues: 354

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TYR   0.007   0.001   TYR F  39 
 PHE   0.034   0.010   PHE C  94 
 HIS   0.006   0.004   HIS C  50 

Details of bonding type rmsd
  covalent geometry    : bond        0.00537 ( 2538)
  covalent geometry    : angle       0.56674 ( 3432)
  hydrogen bonds       : bond        0.02473 (   26)
  hydrogen bonds       : angle       5.59309 (   78)

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

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

  708 Ramachandran restraints generated.
    354 Oldfield, 0 Emsley, 354 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  708 Ramachandran restraints generated.
    354 Oldfield, 0 Emsley, 354 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  30 residues out of total 258 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 7
    poor density    : 23
  time to evaluate  : 0.106 
Fit side-chains
REVERT: C   83 GLU cc_start: 0.8147 (mm-30) cc_final: 0.7635 (tm-30)
REVERT: D   83 GLU cc_start: 0.8356 (mm-30) cc_final: 0.7775 (tm-30)
REVERT: F   83 GLU cc_start: 0.8199 (mm-30) cc_final: 0.7539 (tm-30)
REVERT: A   83 GLU cc_start: 0.8214 (mm-30) cc_final: 0.7749 (tm-30)
REVERT: B   83 GLU cc_start: 0.8213 (mm-30) cc_final: 0.7773 (tm-30)
  outliers start: 7
  outliers final: 6
  residues processed: 26
  average time/residue: 0.4207
  time to fit residues: 11.3840
Evaluate side-chains
  28 residues out of total 258 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 6
    poor density    : 22
  time to evaluate  : 0.111 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain C residue   75 THR
Chi-restraints excluded: chain D residue   75 THR
Chi-restraints excluded: chain E residue   75 THR
Chi-restraints excluded: chain A residue   75 THR
Chi-restraints excluded: chain B residue   75 THR
Chi-restraints excluded: chain B residue   94 PHE
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 36
   random chunks:
   chunk 33 optimal weight:    0.9980
   chunk 9 optimal weight:    0.7980
   chunk 35 optimal weight:    5.9990
   chunk 30 optimal weight:    0.1980
   chunk 32 optimal weight:    3.9990
   chunk 22 optimal weight:    1.9990
   chunk 13 optimal weight:    3.9990
   chunk 1 optimal weight:    0.8980
   chunk 8 optimal weight:    3.9990
   chunk 0 optimal weight:    9.9990
   chunk 15 optimal weight:    0.9990
   overall best weight:    0.7782

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4330 r_free = 0.4330 target = 0.175672 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 37)----------------|
| r_work = 0.4007 r_free = 0.4007 target = 0.146294 restraints weight = 3141.199|
|-----------------------------------------------------------------------------|
r_work (start): 0.4000 rms_B_bonded: 2.50
r_work: 0.3896 rms_B_bonded: 2.71 restraints_weight: 0.5000
r_work: 0.3780 rms_B_bonded: 4.43 restraints_weight: 0.2500
r_work (final): 0.3780
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8508
moved from start:          0.2417

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.020   2538  Z= 0.094
  Angle     :  0.444   3.417   3432  Z= 0.261
  Chirality :  0.052   0.128    456
  Planarity :  0.002   0.016    420
  Dihedral  :  4.102  12.178    366
  Min Nonbonded Distance : 2.654

Molprobity Statistics.
  All-atom Clashscore : 3.84
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.69 %
    Favored  : 98.31 %
  Rotamer:
    Outliers :  1.94 %
    Allowed  : 16.67 %
    Favored  : 81.40 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -1.86 (0.43), residues: 354
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -1.41 (0.33), residues: 354

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TYR   0.005   0.001   TYR F  39 
 PHE   0.036   0.010   PHE E  94 
 HIS   0.003   0.001   HIS F  50 

Details of bonding type rmsd
  covalent geometry    : bond        0.00192 ( 2538)
  covalent geometry    : angle       0.44441 ( 3432)
  hydrogen bonds       : bond        0.01840 (   26)
  hydrogen bonds       : angle       5.27412 (   78)

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

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

  708 Ramachandran restraints generated.
    354 Oldfield, 0 Emsley, 354 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  708 Ramachandran restraints generated.
    354 Oldfield, 0 Emsley, 354 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  29 residues out of total 258 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 24
  time to evaluate  : 0.079 
Fit side-chains
REVERT: C   83 GLU cc_start: 0.8096 (mm-30) cc_final: 0.7585 (tm-30)
REVERT: D   83 GLU cc_start: 0.8325 (mm-30) cc_final: 0.7807 (tm-30)
REVERT: F   83 GLU cc_start: 0.8134 (mm-30) cc_final: 0.7514 (tm-30)
REVERT: A   83 GLU cc_start: 0.8153 (mm-30) cc_final: 0.7757 (tm-30)
  outliers start: 5
  outliers final: 6
  residues processed: 25
  average time/residue: 0.3525
  time to fit residues: 9.1607
Evaluate side-chains
  28 residues out of total 258 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 6
    poor density    : 22
  time to evaluate  : 0.094 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain C residue   75 THR
Chi-restraints excluded: chain D residue   75 THR
Chi-restraints excluded: chain E residue   75 THR
Chi-restraints excluded: chain A residue   75 THR
Chi-restraints excluded: chain B residue   75 THR
Chi-restraints excluded: chain B residue   94 PHE
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 36
   random chunks:
   chunk 2 optimal weight:    9.9990
   chunk 21 optimal weight:    4.9990
   chunk 7 optimal weight:    0.0040
   chunk 10 optimal weight:    4.9990
   chunk 17 optimal weight:    0.6980
   chunk 5 optimal weight:    0.8980
   chunk 1 optimal weight:    0.7980
   chunk 30 optimal weight:    8.9990
   chunk 12 optimal weight:   10.0000
   chunk 35 optimal weight:   10.0000
   chunk 19 optimal weight:    0.9990
   overall best weight:    0.6794

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4344 r_free = 0.4344 target = 0.176356 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 40)----------------|
| r_work = 0.4027 r_free = 0.4027 target = 0.147680 restraints weight = 3125.032|
|-----------------------------------------------------------------------------|
r_work (start): 0.4025 rms_B_bonded: 2.49
r_work: 0.3923 rms_B_bonded: 2.70 restraints_weight: 0.5000
r_work: 0.3805 rms_B_bonded: 4.47 restraints_weight: 0.2500
r_work (final): 0.3805
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8482
moved from start:          0.2574

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.020   2538  Z= 0.091
  Angle     :  0.427   3.378   3432  Z= 0.251
  Chirality :  0.052   0.125    456
  Planarity :  0.002   0.016    420
  Dihedral  :  3.893  10.904    366
  Min Nonbonded Distance : 2.645

Molprobity Statistics.
  All-atom Clashscore : 3.84
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.26 %
    Favored  : 97.74 %
  Rotamer:
    Outliers :  1.94 %
    Allowed  : 16.67 %
    Favored  : 81.40 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -1.80 (0.43), residues: 354
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -1.36 (0.33), residues: 354

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TYR   0.004   0.001   TYR F  39 
 PHE   0.036   0.009   PHE E  94 
 HIS   0.003   0.001   HIS F  50 

Details of bonding type rmsd
  covalent geometry    : bond        0.00188 ( 2538)
  covalent geometry    : angle       0.42673 ( 3432)
  hydrogen bonds       : bond        0.01721 (   26)
  hydrogen bonds       : angle       5.09908 (   78)
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 993.39 seconds
wall clock time: 17 minutes 47.79 seconds (1067.79 seconds total)