Starting phenix.real_space_refine
on Thu Feb 13 08:03:03 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/6wyl_21968/02_2025/6wyl_21968.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/6wyl_21968/02_2025/6wyl_21968.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=3.9
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/cci-nas-00/data/ceres_data/6wyl_21968/02_2025/6wyl_21968.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/6wyl_21968/02_2025/6wyl_21968.map"
    model {
      file = "/net/cci-nas-00/data/ceres_data/6wyl_21968/02_2025/6wyl_21968.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/6wyl_21968/02_2025/6wyl_21968.cif"
  }
  resolution = 3.9
  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=   0.005
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      54      5.16       5
     C    5826      2.51       5
     N    1395      2.21       5
     O    1572      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 66 residue(s): 0.04s

  Monomer Library directory:
    "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib"
  Total number of atoms: 8847
  Number of models: 1
  Model: ""
    Number of chains: 2
    Chain: "A"
      Number of atoms: 2940
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 397, 2940
          Classifications: {'peptide': 397}
          Link IDs: {'PTRANS': 16, 'TRANS': 380}
          Chain breaks: 1
    Chain: "A"
      Number of atoms: 9
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 1, 9
          Classifications: {'peptide': 1}
          Modifications used: {'COO': 1}
  Restraints were copied for chains:
    C, B
  Time building chain proxies: 5.45, per 1000 atoms: 0.62
  Number of scatterers: 8847
  At special positions: 0
  Unit cell: (111.418, 104.516, 77.894, 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      54     16.00
     O    1572      8.00
     N    1395      7.00
     C    5826      6.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=0, symmetry=0

  Automatic linking
    Parameters for automatic linking
      Linking & cutoffs
        Metal                : Auto  - 3.00
        Amino acid           : True  - 1.90
        Carbohydrate         : True  - 1.99
        Ligands              : True  - 1.99
        Small molecules      : False - 1.98
        Amino acid - RNA/DNA : False
      
  Number of custom bonds: simple=0, symmetry=0
  Time building additional restraints: 2.63
  Conformation dependent library (CDL) restraints added in 1.1 seconds
  

  2358 Ramachandran restraints generated.
    1179 Oldfield, 0 Emsley, 1179 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  2160

  Finding SS restraints...
    Secondary structure from input PDB file:
      45 helices and 0 sheets defined
      90.2% alpha, 0.0% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 0.74
  Creating SS restraints...
    Processing helix  chain 'A' and resid 11 through 32
      removed outlier: 3.543A  pdb=" N   HIS A  32 " --> pdb=" O   LEU A  28 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 34 through 73
      removed outlier: 4.237A  pdb=" N   ALA A  38 " --> pdb=" O   GLY A  34 " (cutoff:3.500A)
      removed outlier: 4.586A  pdb=" N   LYS A  40 " --> pdb=" O   ALA A  36 " (cutoff:3.500A)
      removed outlier: 4.141A  pdb=" N   THR A  41 " --> pdb=" O   ASP A  37 " (cutoff:3.500A)
      Proline residue:  A  45  - end of helix
      removed outlier: 3.827A  pdb=" N   PHE A  50 " --> pdb=" O   PHE A  46 " (cutoff:3.500A)
      removed outlier: 3.538A  pdb=" N   LEU A  53 " --> pdb=" O   LEU A  49 " (cutoff:3.500A)
      removed outlier: 3.728A  pdb=" N   LEU A  57 " --> pdb=" O   LEU A  53 " (cutoff:3.500A)
      removed outlier: 3.954A  pdb=" N   MET A  59 " --> pdb=" O   LYS A  55 " (cutoff:3.500A)
      Proline residue:  A  60  - end of helix
      removed outlier: 3.674A  pdb=" N   ILE A  73 " --> pdb=" O   GLY A  69 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 74 through 108
    Processing helix  chain 'A' and resid 131 through 137
      removed outlier: 3.846A  pdb=" N   ILE A 137 " --> pdb=" O   ILE A 133 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 141 through 149
    Processing helix  chain 'A' and resid 150 through 171
      removed outlier: 4.240A  pdb=" N   THR A 154 " --> pdb=" O   GLN A 150 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 173 through 220
      removed outlier: 3.690A  pdb=" N   TYR A 204 " --> pdb=" O   GLY A 200 " (cutoff:3.500A)
      Proline residue:  A 206  - end of helix
    Processing helix  chain 'A' and resid 223 through 255
      removed outlier: 3.694A  pdb=" N   GLU A 227 " --> pdb=" O   LYS A 223 " (cutoff:3.500A)
      removed outlier: 3.939A  pdb=" N   LEU A 228 " --> pdb=" O   VAL A 224 " (cutoff:3.500A)
      removed outlier: 3.656A  pdb=" N   LYS A 230 " --> pdb=" O   GLY A 226 " (cutoff:3.500A)
      removed outlier: 4.149A  pdb=" N   VAL A 231 " --> pdb=" O   GLU A 227 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 257 through 275
      removed outlier: 3.633A  pdb=" N   LYS A 264 " --> pdb=" O   SER A 260 " (cutoff:3.500A)
      removed outlier: 4.441A  pdb=" N   ASP A 267 " --> pdb=" O   LYS A 263 " (cutoff:3.500A)
      removed outlier: 4.257A  pdb=" N   ALA A 268 " --> pdb=" O   LYS A 264 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 280 through 292
      removed outlier: 4.411A  pdb=" N   VAL A 284 " --> pdb=" O   GLY A 280 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 295 through 310
      Proline residue:  A 304  - end of helix
      removed outlier: 3.749A  pdb=" N   THR A 308 " --> pdb=" O   PRO A 304 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 311 through 330
    Processing helix  chain 'A' and resid 334 through 352
    Processing helix  chain 'A' and resid 357 through 371
      removed outlier: 4.147A  pdb=" N   ILE A 361 " --> pdb=" O   GLY A 357 " (cutoff:3.500A)
      removed outlier: 3.723A  pdb=" N   MET A 365 " --> pdb=" O   ILE A 361 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 376 through 416
      removed outlier: 3.734A  pdb=" N   ILE A 389 " --> pdb=" O   MET A 385 " (cutoff:3.500A)
      removed outlier: 4.044A  pdb=" N   ALA A 391 " --> pdb=" O   LEU A 387 " (cutoff:3.500A)
      removed outlier: 4.477A  pdb=" N   ILE A 392 " --> pdb=" O   GLY A 388 " (cutoff:3.500A)
      removed outlier: 4.128A  pdb=" N   MET A 395 " --> pdb=" O   ALA A 391 " (cutoff:3.500A)
      removed outlier: 4.069A  pdb=" N   GLY A 396 " --> pdb=" O   ILE A 392 " (cutoff:3.500A)
      removed outlier: 3.635A  pdb=" N   GLU A 416 " --> pdb=" O   VAL A 412 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 11 through 32
      removed outlier: 3.544A  pdb=" N   HIS B  32 " --> pdb=" O   LEU B  28 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 34 through 73
      removed outlier: 4.237A  pdb=" N   ALA B  38 " --> pdb=" O   GLY B  34 " (cutoff:3.500A)
      removed outlier: 4.586A  pdb=" N   LYS B  40 " --> pdb=" O   ALA B  36 " (cutoff:3.500A)
      removed outlier: 4.142A  pdb=" N   THR B  41 " --> pdb=" O   ASP B  37 " (cutoff:3.500A)
      Proline residue:  B  45  - end of helix
      removed outlier: 3.826A  pdb=" N   PHE B  50 " --> pdb=" O   PHE B  46 " (cutoff:3.500A)
      removed outlier: 3.539A  pdb=" N   LEU B  53 " --> pdb=" O   LEU B  49 " (cutoff:3.500A)
      removed outlier: 3.727A  pdb=" N   LEU B  57 " --> pdb=" O   LEU B  53 " (cutoff:3.500A)
      removed outlier: 3.953A  pdb=" N   MET B  59 " --> pdb=" O   LYS B  55 " (cutoff:3.500A)
      Proline residue:  B  60  - end of helix
      removed outlier: 3.673A  pdb=" N   ILE B  73 " --> pdb=" O   GLY B  69 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 74 through 108
    Processing helix  chain 'B' and resid 131 through 137
      removed outlier: 3.846A  pdb=" N   ILE B 137 " --> pdb=" O   ILE B 133 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 141 through 149
    Processing helix  chain 'B' and resid 150 through 171
      removed outlier: 4.205A  pdb=" N   THR B 154 " --> pdb=" O   GLN B 150 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 173 through 220
      removed outlier: 3.690A  pdb=" N   TYR B 204 " --> pdb=" O   GLY B 200 " (cutoff:3.500A)
      Proline residue:  B 206  - end of helix
    Processing helix  chain 'B' and resid 223 through 255
      removed outlier: 3.694A  pdb=" N   GLU B 227 " --> pdb=" O   LYS B 223 " (cutoff:3.500A)
      removed outlier: 3.939A  pdb=" N   LEU B 228 " --> pdb=" O   VAL B 224 " (cutoff:3.500A)
      removed outlier: 3.658A  pdb=" N   LYS B 230 " --> pdb=" O   GLY B 226 " (cutoff:3.500A)
      removed outlier: 4.149A  pdb=" N   VAL B 231 " --> pdb=" O   GLU B 227 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 257 through 275
      removed outlier: 3.633A  pdb=" N   LYS B 264 " --> pdb=" O   SER B 260 " (cutoff:3.500A)
      removed outlier: 4.441A  pdb=" N   ASP B 267 " --> pdb=" O   LYS B 263 " (cutoff:3.500A)
      removed outlier: 4.257A  pdb=" N   ALA B 268 " --> pdb=" O   LYS B 264 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 280 through 292
      removed outlier: 4.411A  pdb=" N   VAL B 284 " --> pdb=" O   GLY B 280 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 295 through 310
      Proline residue:  B 304  - end of helix
      removed outlier: 3.748A  pdb=" N   THR B 308 " --> pdb=" O   PRO B 304 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 311 through 330
    Processing helix  chain 'B' and resid 334 through 352
    Processing helix  chain 'B' and resid 357 through 371
      removed outlier: 4.147A  pdb=" N   ILE B 361 " --> pdb=" O   GLY B 357 " (cutoff:3.500A)
      removed outlier: 3.723A  pdb=" N   MET B 365 " --> pdb=" O   ILE B 361 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 376 through 416
      removed outlier: 3.733A  pdb=" N   ILE B 389 " --> pdb=" O   MET B 385 " (cutoff:3.500A)
      removed outlier: 4.044A  pdb=" N   ALA B 391 " --> pdb=" O   LEU B 387 " (cutoff:3.500A)
      removed outlier: 4.478A  pdb=" N   ILE B 392 " --> pdb=" O   GLY B 388 " (cutoff:3.500A)
      removed outlier: 4.129A  pdb=" N   MET B 395 " --> pdb=" O   ALA B 391 " (cutoff:3.500A)
      removed outlier: 4.068A  pdb=" N   GLY B 396 " --> pdb=" O   ILE B 392 " (cutoff:3.500A)
      removed outlier: 3.636A  pdb=" N   GLU B 416 " --> pdb=" O   VAL B 412 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 11 through 32
      removed outlier: 3.544A  pdb=" N   HIS C  32 " --> pdb=" O   LEU C  28 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 34 through 73
      removed outlier: 4.238A  pdb=" N   ALA C  38 " --> pdb=" O   GLY C  34 " (cutoff:3.500A)
      removed outlier: 4.586A  pdb=" N   LYS C  40 " --> pdb=" O   ALA C  36 " (cutoff:3.500A)
      removed outlier: 4.141A  pdb=" N   THR C  41 " --> pdb=" O   ASP C  37 " (cutoff:3.500A)
      Proline residue:  C  45  - end of helix
      removed outlier: 3.826A  pdb=" N   PHE C  50 " --> pdb=" O   PHE C  46 " (cutoff:3.500A)
      removed outlier: 3.538A  pdb=" N   LEU C  53 " --> pdb=" O   LEU C  49 " (cutoff:3.500A)
      removed outlier: 3.727A  pdb=" N   LEU C  57 " --> pdb=" O   LEU C  53 " (cutoff:3.500A)
      removed outlier: 3.954A  pdb=" N   MET C  59 " --> pdb=" O   LYS C  55 " (cutoff:3.500A)
      Proline residue:  C  60  - end of helix
      removed outlier: 3.674A  pdb=" N   ILE C  73 " --> pdb=" O   GLY C  69 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 74 through 108
    Processing helix  chain 'C' and resid 131 through 137
      removed outlier: 3.846A  pdb=" N   ILE C 137 " --> pdb=" O   ILE C 133 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 141 through 149
    Processing helix  chain 'C' and resid 150 through 171
      removed outlier: 4.213A  pdb=" N   THR C 154 " --> pdb=" O   GLN C 150 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 173 through 220
      removed outlier: 3.690A  pdb=" N   TYR C 204 " --> pdb=" O   GLY C 200 " (cutoff:3.500A)
      Proline residue:  C 206  - end of helix
    Processing helix  chain 'C' and resid 223 through 255
      removed outlier: 3.695A  pdb=" N   GLU C 227 " --> pdb=" O   LYS C 223 " (cutoff:3.500A)
      removed outlier: 3.939A  pdb=" N   LEU C 228 " --> pdb=" O   VAL C 224 " (cutoff:3.500A)
      removed outlier: 3.657A  pdb=" N   LYS C 230 " --> pdb=" O   GLY C 226 " (cutoff:3.500A)
      removed outlier: 4.149A  pdb=" N   VAL C 231 " --> pdb=" O   GLU C 227 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 257 through 275
      removed outlier: 3.632A  pdb=" N   LYS C 264 " --> pdb=" O   SER C 260 " (cutoff:3.500A)
      removed outlier: 4.440A  pdb=" N   ASP C 267 " --> pdb=" O   LYS C 263 " (cutoff:3.500A)
      removed outlier: 4.257A  pdb=" N   ALA C 268 " --> pdb=" O   LYS C 264 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 280 through 292
      removed outlier: 4.411A  pdb=" N   VAL C 284 " --> pdb=" O   GLY C 280 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 295 through 310
      Proline residue:  C 304  - end of helix
      removed outlier: 3.748A  pdb=" N   THR C 308 " --> pdb=" O   PRO C 304 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 311 through 330
    Processing helix  chain 'C' and resid 334 through 352
    Processing helix  chain 'C' and resid 357 through 371
      removed outlier: 4.147A  pdb=" N   ILE C 361 " --> pdb=" O   GLY C 357 " (cutoff:3.500A)
      removed outlier: 3.722A  pdb=" N   MET C 365 " --> pdb=" O   ILE C 361 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 376 through 416
      removed outlier: 3.734A  pdb=" N   ILE C 389 " --> pdb=" O   MET C 385 " (cutoff:3.500A)
      removed outlier: 4.044A  pdb=" N   ALA C 391 " --> pdb=" O   LEU C 387 " (cutoff:3.500A)
      removed outlier: 4.478A  pdb=" N   ILE C 392 " --> pdb=" O   GLY C 388 " (cutoff:3.500A)
      removed outlier: 4.128A  pdb=" N   MET C 395 " --> pdb=" O   ALA C 391 " (cutoff:3.500A)
      removed outlier: 4.068A  pdb=" N   GLY C 396 " --> pdb=" O   ILE C 392 " (cutoff:3.500A)
      removed outlier: 3.636A  pdb=" N   GLU C 416 " --> pdb=" O   VAL C 412 " (cutoff:3.500A)

    774 hydrogen bonds defined for protein.
    2322 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: 2.63

  Time building geometry restraints manager: 2.99 seconds

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

  Histogram of bond lengths:
        1.22 -     1.34: 2721
        1.34 -     1.46: 1545
        1.46 -     1.57: 4623
        1.57 -     1.69: 0
        1.69 -     1.80: 102
  Bond restraints: 8991
  Sorted by residual:
  bond pdb=" N   ASN C 148 "
       pdb=" CA  ASN C 148 "
    ideal  model  delta    sigma   weight residual
    1.457  1.491 -0.034 1.16e-02 7.43e+03 8.44e+00
  bond pdb=" N   ASN B 148 "
       pdb=" CA  ASN B 148 "
    ideal  model  delta    sigma   weight residual
    1.456  1.491 -0.034 1.22e-02 6.72e+03 7.84e+00
  bond pdb=" CB  ILE B 187 "
       pdb=" CG2 ILE B 187 "
    ideal  model  delta    sigma   weight residual
    1.521  1.431  0.090 3.30e-02 9.18e+02 7.51e+00
  bond pdb=" CB  ILE A 187 "
       pdb=" CG2 ILE A 187 "
    ideal  model  delta    sigma   weight residual
    1.521  1.431  0.090 3.30e-02 9.18e+02 7.38e+00
  bond pdb=" CB  ILE C 187 "
       pdb=" CG2 ILE C 187 "
    ideal  model  delta    sigma   weight residual
    1.521  1.432  0.089 3.30e-02 9.18e+02 7.32e+00
  ... (remaining 8986 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     1.40: 11036
        1.40 -     2.81: 965
        2.81 -     4.21: 184
        4.21 -     5.61: 36
        5.61 -     7.02: 13
  Bond angle restraints: 12234
  Sorted by residual:
  angle pdb=" C   GLN A 150 "
        pdb=" N   VAL A 151 "
        pdb=" CA  VAL A 151 "
      ideal   model   delta    sigma   weight residual
     120.72  127.63   -6.91 1.22e+00 6.72e-01 3.21e+01
  angle pdb=" C   GLN C 150 "
        pdb=" N   VAL C 151 "
        pdb=" CA  VAL C 151 "
      ideal   model   delta    sigma   weight residual
     120.72  127.52   -6.80 1.22e+00 6.72e-01 3.11e+01
  angle pdb=" C   GLN B 150 "
        pdb=" N   VAL B 151 "
        pdb=" CA  VAL B 151 "
      ideal   model   delta    sigma   weight residual
     120.72  127.50   -6.78 1.22e+00 6.72e-01 3.09e+01
  angle pdb=" N   GLN A 150 "
        pdb=" CA  GLN A 150 "
        pdb=" CB  GLN A 150 "
      ideal   model   delta    sigma   weight residual
     110.60  104.63    5.97 1.52e+00 4.33e-01 1.54e+01
  angle pdb=" N   GLN B 150 "
        pdb=" CA  GLN B 150 "
        pdb=" CB  GLN B 150 "
      ideal   model   delta    sigma   weight residual
     110.60  104.73    5.87 1.52e+00 4.33e-01 1.49e+01
  ... (remaining 12229 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    11.92: 4677
       11.92 -    23.85: 491
       23.85 -    35.77: 127
       35.77 -    47.70: 39
       47.70 -    59.62: 9
  Dihedral angle restraints: 5343
    sinusoidal: 1947
      harmonic: 3396
  Sorted by residual:
  dihedral pdb=" CA  GLY B 221 "
           pdb=" C   GLY B 221 "
           pdb=" N   VAL B 222 "
           pdb=" CA  VAL B 222 "
      ideal   model   delta  harmonic     sigma   weight residual
    -180.00 -156.89  -23.11     0      5.00e+00 4.00e-02 2.14e+01
  dihedral pdb=" CA  GLY A 221 "
           pdb=" C   GLY A 221 "
           pdb=" N   VAL A 222 "
           pdb=" CA  VAL A 222 "
      ideal   model   delta  harmonic     sigma   weight residual
    -180.00 -156.96  -23.04     0      5.00e+00 4.00e-02 2.12e+01
  dihedral pdb=" CA  GLY C 221 "
           pdb=" C   GLY C 221 "
           pdb=" N   VAL C 222 "
           pdb=" CA  VAL C 222 "
      ideal   model   delta  harmonic     sigma   weight residual
    -180.00 -156.96  -23.04     0      5.00e+00 4.00e-02 2.12e+01
  ... (remaining 5340 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.038: 910
       0.038 -    0.076: 434
       0.076 -    0.113: 170
       0.113 -    0.151: 37
       0.151 -    0.189: 9
  Chirality restraints: 1560
  Sorted by residual:
  chirality pdb=" CB  ILE C 160 "
            pdb=" CA  ILE C 160 "
            pdb=" CG1 ILE C 160 "
            pdb=" CG2 ILE C 160 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.64    2.46    0.19 2.00e-01 2.50e+01 8.91e-01
  chirality pdb=" CB  ILE A 160 "
            pdb=" CA  ILE A 160 "
            pdb=" CG1 ILE A 160 "
            pdb=" CG2 ILE A 160 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.64    2.46    0.19 2.00e-01 2.50e+01 8.70e-01
  chirality pdb=" CB  ILE B 160 "
            pdb=" CA  ILE B 160 "
            pdb=" CG1 ILE B 160 "
            pdb=" CG2 ILE B 160 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.64    2.46    0.18 2.00e-01 2.50e+01 8.42e-01
  ... (remaining 1557 not shown)

  Planarity restraints: 1488
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   MET B  59 "   -0.036 5.00e-02 4.00e+02   5.49e-02 4.82e+00
        pdb=" N   PRO B  60 "    0.095 5.00e-02 4.00e+02
        pdb=" CA  PRO B  60 "   -0.028 5.00e-02 4.00e+02
        pdb=" CD  PRO B  60 "   -0.031 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   MET A  59 "   -0.037 5.00e-02 4.00e+02   5.49e-02 4.82e+00
        pdb=" N   PRO A  60 "    0.095 5.00e-02 4.00e+02
        pdb=" CA  PRO A  60 "   -0.028 5.00e-02 4.00e+02
        pdb=" CD  PRO A  60 "   -0.031 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   MET C  59 "    0.036 5.00e-02 4.00e+02   5.47e-02 4.80e+00
        pdb=" N   PRO C  60 "   -0.095 5.00e-02 4.00e+02
        pdb=" CA  PRO C  60 "    0.028 5.00e-02 4.00e+02
        pdb=" CD  PRO C  60 "    0.031 5.00e-02 4.00e+02
  ... (remaining 1485 not shown)

  Histogram of nonbonded interaction distances:
        2.24 -     2.77: 2002
        2.77 -     3.30: 9862
        3.30 -     3.83: 14305
        3.83 -     4.37: 15888
        4.37 -     4.90: 27150
  Nonbonded interactions: 69207
  Sorted by model distance:
  nonbonded pdb=" N   SER B 278 "
            pdb=" OXT ASP B 501 "
     model   vdw
     2.237 3.120
  nonbonded pdb=" N   SER A 278 "
            pdb=" OXT ASP A 501 "
     model   vdw
     2.237 3.120
  nonbonded pdb=" N   SER C 278 "
            pdb=" OXT ASP C 501 "
     model   vdw
     2.238 3.120
  nonbonded pdb=" O   VAL C 355 "
            pdb=" N   ASP C 501 "
     model   vdw
     2.290 3.120
  nonbonded pdb=" O   VAL A 355 "
            pdb=" N   ASP A 501 "
     model   vdw
     2.290 3.120
  ... (remaining 69202 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: 0.06
Found NCS groups:
ncs_group {
  reference = chain 'A'
  selection = chain 'C'
  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 group one per residue
Make a string to write initial .geo file
Internal consistency checks
Time:
  Set random seed:                         0.000
  Set model cs if undefined:               0.000
  Decide on map wrapping:                  0.000
  Normalize map: mean=0, sd=1:             0.800
  Set stop_for_unknowns flag:              0.000
  Assert model is a single copy model:     0.000
  Assert all atoms have isotropic ADPs:    0.000
  Construct map_model_manager:             0.010
  Extract box with map and model:          0.350
  Check model and map are aligned:         0.060
  Set scattering table:                    0.090
  Process input model:                     22.970
  Find NCS groups from input model:        0.170
  Set up NCS constraints:                  0.020
  Set refine NCS operators:                0.000
  Adjust number of macro_cycles:           0.000
  Reset NCS operators:                     0.000
  Extract rigid body selections:           0.000
  Check and reset occupancies:             0.000
  Load rotamer database and sin/cos tables:2.880
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   27.350
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8035
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      :  0.012   0.090   8991  Z= 0.788
  Angle     :  0.912   7.016  12234  Z= 0.533
  Chirality :  0.050   0.189   1560
  Planarity :  0.006   0.055   1488
  Dihedral  : 11.334  59.622   3183
  Min Nonbonded Distance : 2.237

Molprobity Statistics.
  All-atom Clashscore : 3.66
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.71 %
    Favored  : 97.29 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  1.28 %
    Favored  : 98.72 %
  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: -1.66 (0.21), residues: 1179
  helix: -0.76 (0.14), residues: 1008
  sheet:  None (None), residues: 0
  loop : -2.15 (0.38), residues: 171

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.003   0.002   HIS A  32 
 PHE   0.012   0.002   PHE B  63 
 TYR   0.035   0.003   TYR B 299 
 ARG   0.007   0.001   ARG C  52 

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

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

  2358 Ramachandran restraints generated.
    1179 Oldfield, 0 Emsley, 1179 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2358 Ramachandran restraints generated.
    1179 Oldfield, 0 Emsley, 1179 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  330 residues out of total 939 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 330
  time to evaluate  : 1.021 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   77 ARG cc_start: 0.6862 (mmp-170) cc_final: 0.6609 (ttt180)
REVERT: A  244 LEU cc_start: 0.8950 (mt) cc_final: 0.8657 (mm)
REVERT: A  270 LEU cc_start: 0.8492 (mm) cc_final: 0.8226 (mt)
REVERT: A  311 MET cc_start: 0.8812 (mtm) cc_final: 0.8497 (mtp)
REVERT: A  385 MET cc_start: 0.8742 (mtt) cc_final: 0.8522 (mtp)
REVERT: B   85 ILE cc_start: 0.8482 (mm) cc_final: 0.8163 (tp)
REVERT: B  194 MET cc_start: 0.8766 (mmm) cc_final: 0.8210 (mmt)
REVERT: B  267 ASP cc_start: 0.8136 (t0) cc_final: 0.7792 (t0)
REVERT: B  311 MET cc_start: 0.8671 (mtm) cc_final: 0.8229 (mtp)
REVERT: B  385 MET cc_start: 0.8626 (mtt) cc_final: 0.8292 (mtp)
REVERT: C   77 ARG cc_start: 0.6939 (mmp-170) cc_final: 0.6533 (ttt180)
REVERT: C  405 ASP cc_start: 0.8073 (m-30) cc_final: 0.7815 (m-30)
REVERT: B  501 ASP cc_start: 0.7982 (m-30) cc_final: 0.7564 (m-30)
  outliers start: 0
  outliers final: 0
  residues processed: 330
  average time/residue: 0.1811
  time to fit residues: 84.8329
Evaluate side-chains
  231 residues out of total 939 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 231
  time to evaluate  : 0.999 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 117
   random chunks:
   chunk 98 optimal weight:    4.9990
   chunk 88 optimal weight:    8.9990
   chunk 49 optimal weight:    3.9990
   chunk 30 optimal weight:    0.9990
   chunk 59 optimal weight:    5.9990
   chunk 47 optimal weight:    0.9980
   chunk 91 optimal weight:    0.7980
   chunk 35 optimal weight:    8.9990
   chunk 55 optimal weight:    0.8980
   chunk 68 optimal weight:    0.7980
   chunk 106 optimal weight:    0.9980
   overall best weight:    0.8980

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

Flipped N/Q/H residues before XYZ refinement:
A 318 GLN
** A 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** C 401 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 = 0.3751 r_free = 0.3751 target = 0.149164 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 43)----------------|
| r_work = 0.3220 r_free = 0.3220 target = 0.109121 restraints weight = 14470.729|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 29)----------------|
| r_work = 0.3217 r_free = 0.3217 target = 0.109090 restraints weight = 10182.480|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 30)----------------|
| r_work = 0.3225 r_free = 0.3225 target = 0.109657 restraints weight = 8296.715|
|-----------------------------------------------------------------------------|
r_work (final): 0.3197
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8143
moved from start:          0.2995

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.034   8991  Z= 0.244
  Angle     :  0.677  11.022  12234  Z= 0.364
  Chirality :  0.043   0.248   1560
  Planarity :  0.005   0.043   1488
  Dihedral  :  5.652  68.989   1263
  Min Nonbonded Distance : 2.573

Molprobity Statistics.
  All-atom Clashscore : 6.01
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.21 %
    Favored  : 97.79 %
  Rotamer:
    Outliers :  3.19 %
    Allowed  : 11.40 %
    Favored  : 85.41 %
  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:  1.17 (0.24), residues: 1179
  helix:  1.13 (0.16), residues: 1029
  sheet:  None (None), residues: 0
  loop : -1.31 (0.45), residues: 150

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.001   0.001   HIS B 332 
 PHE   0.019   0.002   PHE C 248 
 TYR   0.026   0.002   TYR C 299 
 ARG   0.005   0.001   ARG C 397 

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

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

  2358 Ramachandran restraints generated.
    1179 Oldfield, 0 Emsley, 1179 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2358 Ramachandran restraints generated.
    1179 Oldfield, 0 Emsley, 1179 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  302 residues out of total 939 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 30
    poor density    : 272
  time to evaluate  : 0.901 
Fit side-chains
   revert: symmetry clash
REVERT: A   77 ARG cc_start: 0.6404 (mmp-170) cc_final: 0.5963 (ttt180)
REVERT: A   85 ILE cc_start: 0.8593 (mm) cc_final: 0.8284 (tp)
REVERT: A  242 GLN cc_start: 0.8818 (OUTLIER) cc_final: 0.8503 (tm-30)
REVERT: A  248 PHE cc_start: 0.7983 (m-80) cc_final: 0.7457 (m-80)
REVERT: A  267 ASP cc_start: 0.8087 (t0) cc_final: 0.7829 (t0)
REVERT: A  369 SER cc_start: 0.9472 (t) cc_final: 0.9204 (p)
REVERT: B   85 ILE cc_start: 0.8509 (mm) cc_final: 0.8225 (tp)
REVERT: B  244 LEU cc_start: 0.9057 (OUTLIER) cc_final: 0.8680 (mm)
REVERT: B  270 LEU cc_start: 0.8402 (mm) cc_final: 0.8169 (mt)
REVERT: B  287 ARG cc_start: 0.8806 (ttp-170) cc_final: 0.8518 (ttp-170)
REVERT: B  368 GLU cc_start: 0.7857 (mm-30) cc_final: 0.7590 (mm-30)
REVERT: B  385 MET cc_start: 0.8649 (mtt) cc_final: 0.8425 (mtp)
REVERT: B  405 ASP cc_start: 0.8270 (m-30) cc_final: 0.7998 (m-30)
REVERT: B  406 LEU cc_start: 0.8903 (OUTLIER) cc_final: 0.8634 (mm)
REVERT: C   40 LYS cc_start: 0.8657 (tttm) cc_final: 0.8332 (ttmt)
REVERT: C   77 ARG cc_start: 0.6545 (mmp-170) cc_final: 0.6110 (ttp-170)
REVERT: C   85 ILE cc_start: 0.8666 (mm) cc_final: 0.8419 (tp)
REVERT: C  244 LEU cc_start: 0.9011 (OUTLIER) cc_final: 0.8690 (mm)
REVERT: C  369 SER cc_start: 0.9466 (OUTLIER) cc_final: 0.9196 (p)
REVERT: C  385 MET cc_start: 0.8797 (mtm) cc_final: 0.8464 (mtp)
REVERT: C  399 MET cc_start: 0.8795 (tmm) cc_final: 0.7724 (tmm)
REVERT: C  405 ASP cc_start: 0.8193 (m-30) cc_final: 0.7854 (m-30)
  outliers start: 30
  outliers final: 19
  residues processed: 286
  average time/residue: 0.1763
  time to fit residues: 72.2904
Evaluate side-chains
  237 residues out of total 939 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 24
    poor density    : 213
  time to evaluate  : 0.957 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   58 VAL
Chi-restraints excluded: chain A residue  101 ILE
Chi-restraints excluded: chain A residue  130 LEU
Chi-restraints excluded: chain A residue  242 GLN
Chi-restraints excluded: chain A residue  334 THR
Chi-restraints excluded: chain A residue  335 VAL
Chi-restraints excluded: chain A residue  366 VAL
Chi-restraints excluded: chain A residue  411 ILE
Chi-restraints excluded: chain B residue  102 ILE
Chi-restraints excluded: chain B residue  130 LEU
Chi-restraints excluded: chain B residue  244 LEU
Chi-restraints excluded: chain B residue  303 LEU
Chi-restraints excluded: chain B residue  335 VAL
Chi-restraints excluded: chain B residue  366 VAL
Chi-restraints excluded: chain B residue  367 LEU
Chi-restraints excluded: chain B residue  369 SER
Chi-restraints excluded: chain B residue  406 LEU
Chi-restraints excluded: chain C residue  244 LEU
Chi-restraints excluded: chain C residue  314 THR
Chi-restraints excluded: chain C residue  334 THR
Chi-restraints excluded: chain C residue  335 VAL
Chi-restraints excluded: chain C residue  341 ILE
Chi-restraints excluded: chain C residue  366 VAL
Chi-restraints excluded: chain C residue  369 SER
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 117
   random chunks:
   chunk 25 optimal weight:    0.8980
   chunk 22 optimal weight:    0.9980
   chunk 92 optimal weight:    0.7980
   chunk 7 optimal weight:    0.7980
   chunk 54 optimal weight:    3.9990
   chunk 85 optimal weight:    0.2980
   chunk 98 optimal weight:    0.0010
   chunk 74 optimal weight:    9.9990
   chunk 72 optimal weight:   10.0000
   chunk 26 optimal weight:    0.8980
   chunk 76 optimal weight:    7.9990
   overall best weight:    0.5586

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

Flipped N/Q/H residues before XYZ refinement:
A 318 GLN
** A 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** C 401 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 = 0.3732 r_free = 0.3732 target = 0.148261 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 48)----------------|
| r_work = 0.3217 r_free = 0.3217 target = 0.108175 restraints weight = 14583.810|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 30)----------------|
| r_work = 0.3222 r_free = 0.3222 target = 0.109330 restraints weight = 11543.111|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 29)----------------|
| r_work = 0.3235 r_free = 0.3235 target = 0.110218 restraints weight = 8435.261|
|-----------------------------------------------------------------------------|
r_work (final): 0.3224
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8079
moved from start:          0.3847

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.064   8991  Z= 0.208
  Angle     :  0.650  10.892  12234  Z= 0.338
  Chirality :  0.044   0.339   1560
  Planarity :  0.004   0.042   1488
  Dihedral  :  5.667  81.155   1263
  Min Nonbonded Distance : 2.463

Molprobity Statistics.
  All-atom Clashscore : 7.00
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.21 %
    Favored  : 97.79 %
  Rotamer:
    Outliers :  3.73 %
    Allowed  : 15.87 %
    Favored  : 80.40 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (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:  1.90 (0.24), residues: 1179
  helix:  1.62 (0.16), residues: 1029
  sheet:  None (None), residues: 0
  loop : -1.10 (0.47), residues: 150

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.001   0.000   HIS A  32 
 PHE   0.022   0.001   PHE C 324 
 TYR   0.019   0.002   TYR B 299 
 ARG   0.005   0.000   ARG A 397 

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

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

  2358 Ramachandran restraints generated.
    1179 Oldfield, 0 Emsley, 1179 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2358 Ramachandran restraints generated.
    1179 Oldfield, 0 Emsley, 1179 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  276 residues out of total 939 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 35
    poor density    : 241
  time to evaluate  : 0.920 
Fit side-chains
REVERT: A   77 ARG cc_start: 0.6196 (mmp-170) cc_final: 0.5852 (ttp-170)
REVERT: A   85 ILE cc_start: 0.8644 (mm) cc_final: 0.8429 (tp)
REVERT: A  242 GLN cc_start: 0.8625 (OUTLIER) cc_final: 0.8326 (tm-30)
REVERT: A  247 TYR cc_start: 0.8240 (m-80) cc_final: 0.7827 (m-80)
REVERT: A  270 LEU cc_start: 0.8252 (mm) cc_final: 0.8037 (mt)
REVERT: A  369 SER cc_start: 0.9533 (t) cc_final: 0.9269 (p)
REVERT: A  403 THR cc_start: 0.8807 (m) cc_final: 0.8460 (p)
REVERT: B   11 PRO cc_start: 0.8178 (Cg_exo) cc_final: 0.7958 (Cg_endo)
REVERT: B   88 TYR cc_start: 0.8712 (t80) cc_final: 0.8065 (t80)
REVERT: B  103 MET cc_start: 0.8677 (tpp) cc_final: 0.8430 (tmm)
REVERT: B  287 ARG cc_start: 0.8646 (ttp-170) cc_final: 0.8444 (tmm160)
REVERT: B  399 MET cc_start: 0.8346 (tmm) cc_final: 0.8140 (tmm)
REVERT: B  406 LEU cc_start: 0.8921 (OUTLIER) cc_final: 0.8635 (mm)
REVERT: C   89 TYR cc_start: 0.8760 (m-10) cc_final: 0.8238 (m-10)
REVERT: C  248 PHE cc_start: 0.7725 (m-80) cc_final: 0.7326 (m-80)
REVERT: C  385 MET cc_start: 0.8638 (mtm) cc_final: 0.8240 (mtp)
REVERT: C  405 ASP cc_start: 0.8066 (m-30) cc_final: 0.7717 (m-30)
REVERT: C  409 THR cc_start: 0.9231 (m) cc_final: 0.9016 (t)
  outliers start: 35
  outliers final: 20
  residues processed: 252
  average time/residue: 0.1596
  time to fit residues: 59.2166
Evaluate side-chains
  238 residues out of total 939 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 22
    poor density    : 216
  time to evaluate  : 0.947 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   58 VAL
Chi-restraints excluded: chain A residue  130 LEU
Chi-restraints excluded: chain A residue  242 GLN
Chi-restraints excluded: chain A residue  303 LEU
Chi-restraints excluded: chain A residue  312 ASP
Chi-restraints excluded: chain A residue  314 THR
Chi-restraints excluded: chain A residue  335 VAL
Chi-restraints excluded: chain A residue  341 ILE
Chi-restraints excluded: chain A residue  366 VAL
Chi-restraints excluded: chain B residue  101 ILE
Chi-restraints excluded: chain B residue  102 ILE
Chi-restraints excluded: chain B residue  130 LEU
Chi-restraints excluded: chain B residue  303 LEU
Chi-restraints excluded: chain B residue  366 VAL
Chi-restraints excluded: chain B residue  367 LEU
Chi-restraints excluded: chain B residue  406 LEU
Chi-restraints excluded: chain C residue   48 ASP
Chi-restraints excluded: chain C residue  101 ILE
Chi-restraints excluded: chain C residue  130 LEU
Chi-restraints excluded: chain C residue  314 THR
Chi-restraints excluded: chain C residue  341 ILE
Chi-restraints excluded: chain C residue  366 VAL
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 117
   random chunks:
   chunk 4 optimal weight:    0.9990
   chunk 74 optimal weight:    1.9990
   chunk 32 optimal weight:    0.8980
   chunk 57 optimal weight:    0.7980
   chunk 26 optimal weight:    0.8980
   chunk 48 optimal weight:    8.9990
   chunk 112 optimal weight:    1.9990
   chunk 72 optimal weight:    2.9990
   chunk 93 optimal weight:    4.9990
   chunk 13 optimal weight:    0.9990
   chunk 18 optimal weight:    0.0270
   overall best weight:    0.7240

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

Flipped N/Q/H residues before XYZ refinement:
** A 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
C 203 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3730 r_free = 0.3730 target = 0.148131 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 47)----------------|
| r_work = 0.3243 r_free = 0.3243 target = 0.110436 restraints weight = 14491.306|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 34)----------------|
| r_work = 0.3225 r_free = 0.3225 target = 0.109518 restraints weight = 11178.350|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 25)----------------|
| r_work = 0.3229 r_free = 0.3229 target = 0.109756 restraints weight = 9385.047|
|-----------------------------------------------------------------------------|
r_work (final): 0.3217
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8097
moved from start:          0.4236

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.091   8991  Z= 0.229
  Angle     :  0.653  12.762  12234  Z= 0.327
  Chirality :  0.042   0.214   1560
  Planarity :  0.004   0.035   1488
  Dihedral  :  5.717  87.119   1263
  Min Nonbonded Distance : 2.454

Molprobity Statistics.
  All-atom Clashscore : 7.33
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.05 %
    Favored  : 96.95 %
  Rotamer:
    Outliers :  4.69 %
    Allowed  : 16.83 %
    Favored  : 78.49 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (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:  2.01 (0.24), residues: 1179
  helix:  1.69 (0.16), residues: 1029
  sheet:  None (None), residues: 0
  loop : -1.06 (0.45), residues: 150

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.002   0.000   HIS A  32 
 PHE   0.020   0.001   PHE B 261 
 TYR   0.018   0.001   TYR A 299 
 ARG   0.002   0.000   ARG A 397 

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

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

  2358 Ramachandran restraints generated.
    1179 Oldfield, 0 Emsley, 1179 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2358 Ramachandran restraints generated.
    1179 Oldfield, 0 Emsley, 1179 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  284 residues out of total 939 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 44
    poor density    : 240
  time to evaluate  : 0.954 
Fit side-chains
REVERT: A   77 ARG cc_start: 0.6138 (mmp-170) cc_final: 0.5788 (ttp-170)
REVERT: A   85 ILE cc_start: 0.8660 (OUTLIER) cc_final: 0.8458 (tp)
REVERT: A  242 GLN cc_start: 0.8542 (tt0) cc_final: 0.8289 (tm-30)
REVERT: A  247 TYR cc_start: 0.8115 (m-80) cc_final: 0.7628 (m-80)
REVERT: A  314 THR cc_start: 0.9346 (OUTLIER) cc_final: 0.9131 (t)
REVERT: A  369 SER cc_start: 0.9493 (t) cc_final: 0.9282 (p)
REVERT: A  399 MET cc_start: 0.8823 (tmm) cc_final: 0.8301 (tpt)
REVERT: A  403 THR cc_start: 0.8875 (m) cc_final: 0.8507 (p)
REVERT: B   85 ILE cc_start: 0.8684 (OUTLIER) cc_final: 0.8330 (tp)
REVERT: B   88 TYR cc_start: 0.8694 (t80) cc_final: 0.8137 (t80)
REVERT: B  267 ASP cc_start: 0.8135 (t0) cc_final: 0.7332 (t0)
REVERT: B  406 LEU cc_start: 0.8896 (OUTLIER) cc_final: 0.8634 (mm)
REVERT: C  248 PHE cc_start: 0.7776 (m-80) cc_final: 0.7470 (m-80)
REVERT: C  385 MET cc_start: 0.8552 (mtm) cc_final: 0.8108 (mtp)
REVERT: C  405 ASP cc_start: 0.8004 (m-30) cc_final: 0.7764 (m-30)
REVERT: C  409 THR cc_start: 0.9186 (m) cc_final: 0.8933 (t)
  outliers start: 44
  outliers final: 30
  residues processed: 257
  average time/residue: 0.1597
  time to fit residues: 61.3499
Evaluate side-chains
  264 residues out of total 939 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 34
    poor density    : 230
  time to evaluate  : 0.921 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   22 LEU
Chi-restraints excluded: chain A residue   58 VAL
Chi-restraints excluded: chain A residue   85 ILE
Chi-restraints excluded: chain A residue  101 ILE
Chi-restraints excluded: chain A residue  303 LEU
Chi-restraints excluded: chain A residue  312 ASP
Chi-restraints excluded: chain A residue  314 THR
Chi-restraints excluded: chain A residue  316 LEU
Chi-restraints excluded: chain A residue  334 THR
Chi-restraints excluded: chain A residue  335 VAL
Chi-restraints excluded: chain A residue  341 ILE
Chi-restraints excluded: chain A residue  366 VAL
Chi-restraints excluded: chain B residue   85 ILE
Chi-restraints excluded: chain B residue  101 ILE
Chi-restraints excluded: chain B residue  102 ILE
Chi-restraints excluded: chain B residue  130 LEU
Chi-restraints excluded: chain B residue  269 MET
Chi-restraints excluded: chain B residue  303 LEU
Chi-restraints excluded: chain B residue  314 THR
Chi-restraints excluded: chain B residue  335 VAL
Chi-restraints excluded: chain B residue  366 VAL
Chi-restraints excluded: chain B residue  367 LEU
Chi-restraints excluded: chain B residue  406 LEU
Chi-restraints excluded: chain C residue   48 ASP
Chi-restraints excluded: chain C residue  130 LEU
Chi-restraints excluded: chain C residue  239 LEU
Chi-restraints excluded: chain C residue  269 MET
Chi-restraints excluded: chain C residue  303 LEU
Chi-restraints excluded: chain C residue  314 THR
Chi-restraints excluded: chain C residue  335 VAL
Chi-restraints excluded: chain C residue  341 ILE
Chi-restraints excluded: chain C residue  366 VAL
Chi-restraints excluded: chain C residue  406 LEU
Chi-restraints excluded: chain C residue  501 ASP
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 117
   random chunks:
   chunk 18 optimal weight:    0.8980
   chunk 26 optimal weight:    1.9990
   chunk 99 optimal weight:    2.9990
   chunk 100 optimal weight:    0.8980
   chunk 49 optimal weight:    4.9990
   chunk 15 optimal weight:    0.9980
   chunk 14 optimal weight:    0.5980
   chunk 84 optimal weight:    0.8980
   chunk 7 optimal weight:    0.9980
   chunk 32 optimal weight:    0.8980
   chunk 79 optimal weight:    7.9990
   overall best weight:    0.8380

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

Flipped N/Q/H residues before XYZ refinement:
** A 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
C 203 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3729 r_free = 0.3729 target = 0.148179 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 38)----------------|
| r_work = 0.3247 r_free = 0.3247 target = 0.110230 restraints weight = 14344.783|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 32)----------------|
| r_work = 0.3240 r_free = 0.3240 target = 0.110194 restraints weight = 11900.517|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 29)----------------|
| r_work = 0.3254 r_free = 0.3254 target = 0.111293 restraints weight = 11445.950|
|-----------------------------------------------------------------------------|
r_work (final): 0.3246
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8067
moved from start:          0.4494

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.048   8991  Z= 0.208
  Angle     :  0.646  13.884  12234  Z= 0.327
  Chirality :  0.043   0.305   1560
  Planarity :  0.004   0.036   1488
  Dihedral  :  5.816  87.801   1263
  Min Nonbonded Distance : 2.493

Molprobity Statistics.
  All-atom Clashscore : 7.05
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.39 %
    Favored  : 96.61 %
  Rotamer:
    Outliers :  4.05 %
    Allowed  : 18.53 %
    Favored  : 77.42 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (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:  2.05 (0.25), residues: 1179
  helix:  1.69 (0.16), residues: 1038
  sheet:  None (None), residues: 0
  loop : -0.99 (0.47), residues: 141

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.002   0.001   HIS A  32 
 PHE   0.026   0.001   PHE B 261 
 TYR   0.032   0.001   TYR A  88 
 ARG   0.002   0.000   ARG B 287 

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

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

  2358 Ramachandran restraints generated.
    1179 Oldfield, 0 Emsley, 1179 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2358 Ramachandran restraints generated.
    1179 Oldfield, 0 Emsley, 1179 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  283 residues out of total 939 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 38
    poor density    : 245
  time to evaluate  : 1.009 
Fit side-chains
REVERT: A   77 ARG cc_start: 0.6097 (mmp-170) cc_final: 0.5693 (ttp-170)
REVERT: A   89 TYR cc_start: 0.8878 (m-10) cc_final: 0.8295 (m-10)
REVERT: A  247 TYR cc_start: 0.7980 (m-80) cc_final: 0.7587 (m-80)
REVERT: A  369 SER cc_start: 0.9505 (t) cc_final: 0.9294 (p)
REVERT: A  403 THR cc_start: 0.8823 (m) cc_final: 0.8504 (p)
REVERT: B   35 TYR cc_start: 0.6885 (m-80) cc_final: 0.6660 (m-80)
REVERT: B   85 ILE cc_start: 0.8664 (OUTLIER) cc_final: 0.8316 (tp)
REVERT: B   88 TYR cc_start: 0.8675 (t80) cc_final: 0.8227 (t80)
REVERT: C  248 PHE cc_start: 0.7814 (m-80) cc_final: 0.7586 (m-80)
REVERT: C  405 ASP cc_start: 0.7898 (m-30) cc_final: 0.7671 (m-30)
REVERT: C  409 THR cc_start: 0.9139 (m) cc_final: 0.8875 (t)
  outliers start: 38
  outliers final: 28
  residues processed: 260
  average time/residue: 0.1640
  time to fit residues: 62.6137
Evaluate side-chains
  259 residues out of total 939 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 29
    poor density    : 230
  time to evaluate  : 1.056 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   22 LEU
Chi-restraints excluded: chain A residue   58 VAL
Chi-restraints excluded: chain A residue  130 LEU
Chi-restraints excluded: chain A residue  303 LEU
Chi-restraints excluded: chain A residue  312 ASP
Chi-restraints excluded: chain A residue  316 LEU
Chi-restraints excluded: chain A residue  334 THR
Chi-restraints excluded: chain A residue  335 VAL
Chi-restraints excluded: chain A residue  366 VAL
Chi-restraints excluded: chain B residue   85 ILE
Chi-restraints excluded: chain B residue  130 LEU
Chi-restraints excluded: chain B residue  160 ILE
Chi-restraints excluded: chain B residue  269 MET
Chi-restraints excluded: chain B residue  303 LEU
Chi-restraints excluded: chain B residue  335 VAL
Chi-restraints excluded: chain B residue  341 ILE
Chi-restraints excluded: chain B residue  366 VAL
Chi-restraints excluded: chain B residue  367 LEU
Chi-restraints excluded: chain C residue   30 LEU
Chi-restraints excluded: chain C residue   48 ASP
Chi-restraints excluded: chain C residue  130 LEU
Chi-restraints excluded: chain C residue  239 LEU
Chi-restraints excluded: chain C residue  303 LEU
Chi-restraints excluded: chain C residue  314 THR
Chi-restraints excluded: chain C residue  334 THR
Chi-restraints excluded: chain C residue  335 VAL
Chi-restraints excluded: chain C residue  366 VAL
Chi-restraints excluded: chain C residue  406 LEU
Chi-restraints excluded: chain C residue  501 ASP
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 117
   random chunks:
   chunk 62 optimal weight:    2.9990
   chunk 32 optimal weight:    0.6980
   chunk 38 optimal weight:    5.9990
   chunk 75 optimal weight:    9.9990
   chunk 44 optimal weight:    0.0970
   chunk 7 optimal weight:    2.9990
   chunk 66 optimal weight:    5.9990
   chunk 57 optimal weight:    0.3980
   chunk 103 optimal weight:    3.9990
   chunk 108 optimal weight:    4.9990
   chunk 95 optimal weight:    0.9980
   overall best weight:    1.0380

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

Flipped N/Q/H residues before XYZ refinement:
** A 401 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 = 0.3714 r_free = 0.3714 target = 0.147407 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 46)----------------|
| r_work = 0.3228 r_free = 0.3228 target = 0.109218 restraints weight = 14346.261|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 29)----------------|
| r_work = 0.3222 r_free = 0.3222 target = 0.109221 restraints weight = 12721.036|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 29)----------------|
| r_work = 0.3240 r_free = 0.3240 target = 0.110732 restraints weight = 11089.117|
|-----------------------------------------------------------------------------|
r_work (final): 0.3230
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8090
moved from start:          0.4683

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.038   8991  Z= 0.219
  Angle     :  0.655  15.127  12234  Z= 0.331
  Chirality :  0.042   0.160   1560
  Planarity :  0.004   0.041   1488
  Dihedral  :  5.857  89.956   1263
  Min Nonbonded Distance : 2.478

Molprobity Statistics.
  All-atom Clashscore : 7.71
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.05 %
    Favored  : 96.95 %
  Rotamer:
    Outliers :  4.58 %
    Allowed  : 19.91 %
    Favored  : 75.51 %
  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:  2.11 (0.25), residues: 1179
  helix:  1.69 (0.16), residues: 1041
  sheet:  None (None), residues: 0
  loop : -0.64 (0.49), residues: 138

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.001   0.000   HIS B  32 
 PHE   0.024   0.001   PHE A 261 
 TYR   0.027   0.001   TYR A  88 
 ARG   0.001   0.000   ARG C 397 

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

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

  2358 Ramachandran restraints generated.
    1179 Oldfield, 0 Emsley, 1179 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2358 Ramachandran restraints generated.
    1179 Oldfield, 0 Emsley, 1179 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  274 residues out of total 939 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 43
    poor density    : 231
  time to evaluate  : 0.914 
Fit side-chains
REVERT: A   77 ARG cc_start: 0.6075 (mmp-170) cc_final: 0.5597 (ttp-170)
REVERT: A  247 TYR cc_start: 0.7932 (m-80) cc_final: 0.7616 (m-80)
REVERT: A  369 SER cc_start: 0.9523 (t) cc_final: 0.9312 (p)
REVERT: A  399 MET cc_start: 0.8836 (tmm) cc_final: 0.8309 (tpt)
REVERT: A  403 THR cc_start: 0.8861 (m) cc_final: 0.8508 (p)
REVERT: B   85 ILE cc_start: 0.8587 (OUTLIER) cc_final: 0.8222 (tp)
REVERT: B   88 TYR cc_start: 0.8656 (t80) cc_final: 0.8195 (t80)
REVERT: C   11 PRO cc_start: 0.7899 (Cg_exo) cc_final: 0.7580 (Cg_endo)
REVERT: C   42 TYR cc_start: 0.8117 (OUTLIER) cc_final: 0.7681 (m-80)
REVERT: C   85 ILE cc_start: 0.8733 (OUTLIER) cc_final: 0.8423 (tp)
REVERT: C  169 MET cc_start: 0.8296 (tpp) cc_final: 0.7909 (mtt)
REVERT: C  248 PHE cc_start: 0.7860 (m-80) cc_final: 0.7589 (m-80)
REVERT: C  405 ASP cc_start: 0.8043 (m-30) cc_final: 0.7805 (m-30)
REVERT: C  409 THR cc_start: 0.9128 (m) cc_final: 0.8874 (t)
  outliers start: 43
  outliers final: 35
  residues processed: 249
  average time/residue: 0.1636
  time to fit residues: 60.4193
Evaluate side-chains
  260 residues out of total 939 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 38
    poor density    : 222
  time to evaluate  : 0.913 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   22 LEU
Chi-restraints excluded: chain A residue   58 VAL
Chi-restraints excluded: chain A residue   85 ILE
Chi-restraints excluded: chain A residue  130 LEU
Chi-restraints excluded: chain A residue  303 LEU
Chi-restraints excluded: chain A residue  312 ASP
Chi-restraints excluded: chain A residue  316 LEU
Chi-restraints excluded: chain A residue  334 THR
Chi-restraints excluded: chain A residue  335 VAL
Chi-restraints excluded: chain A residue  365 MET
Chi-restraints excluded: chain A residue  366 VAL
Chi-restraints excluded: chain B residue   85 ILE
Chi-restraints excluded: chain B residue  101 ILE
Chi-restraints excluded: chain B residue  102 ILE
Chi-restraints excluded: chain B residue  130 LEU
Chi-restraints excluded: chain B residue  160 ILE
Chi-restraints excluded: chain B residue  269 MET
Chi-restraints excluded: chain B residue  303 LEU
Chi-restraints excluded: chain B residue  314 THR
Chi-restraints excluded: chain B residue  335 VAL
Chi-restraints excluded: chain B residue  341 ILE
Chi-restraints excluded: chain B residue  355 VAL
Chi-restraints excluded: chain B residue  366 VAL
Chi-restraints excluded: chain C residue   30 LEU
Chi-restraints excluded: chain C residue   42 TYR
Chi-restraints excluded: chain C residue   48 ASP
Chi-restraints excluded: chain C residue   85 ILE
Chi-restraints excluded: chain C residue  107 PHE
Chi-restraints excluded: chain C residue  130 LEU
Chi-restraints excluded: chain C residue  239 LEU
Chi-restraints excluded: chain C residue  303 LEU
Chi-restraints excluded: chain C residue  314 THR
Chi-restraints excluded: chain C residue  334 THR
Chi-restraints excluded: chain C residue  335 VAL
Chi-restraints excluded: chain C residue  355 VAL
Chi-restraints excluded: chain C residue  366 VAL
Chi-restraints excluded: chain C residue  386 ILE
Chi-restraints excluded: chain C residue  406 LEU
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 117
   random chunks:
   chunk 37 optimal weight:    2.9990
   chunk 53 optimal weight:    0.6980
   chunk 29 optimal weight:    0.6980
   chunk 108 optimal weight:    3.9990
   chunk 57 optimal weight:    0.1980
   chunk 82 optimal weight:    2.9990
   chunk 86 optimal weight:    0.9980
   chunk 107 optimal weight:    0.9990
   chunk 85 optimal weight:    2.9990
   chunk 104 optimal weight:    0.8980
   chunk 51 optimal weight:    0.6980
   overall best weight:    0.6380

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

Flipped N/Q/H residues before XYZ refinement:
** A 401 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 = 0.3724 r_free = 0.3724 target = 0.147795 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 38)----------------|
| r_work = 0.3223 r_free = 0.3223 target = 0.108998 restraints weight = 14311.029|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 26)----------------|
| r_work = 0.3226 r_free = 0.3226 target = 0.109420 restraints weight = 11615.517|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 24)----------------|
| r_work = 0.3241 r_free = 0.3241 target = 0.110558 restraints weight = 11130.423|
|-----------------------------------------------------------------------------|
r_work (final): 0.3233
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8047
moved from start:          0.4921

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.063   8991  Z= 0.194
  Angle     :  0.630  15.247  12234  Z= 0.319
  Chirality :  0.042   0.170   1560
  Planarity :  0.004   0.044   1488
  Dihedral  :  5.550  81.895   1263
  Min Nonbonded Distance : 2.519

Molprobity Statistics.
  All-atom Clashscore : 7.98
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.14 %
    Favored  : 96.86 %
  Rotamer:
    Outliers :  3.62 %
    Allowed  : 21.19 %
    Favored  : 75.19 %
  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:  2.18 (0.24), residues: 1179
  helix:  1.73 (0.16), residues: 1041
  sheet:  None (None), residues: 0
  loop : -0.61 (0.49), residues: 138

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.001   0.000   HIS C  32 
 PHE   0.020   0.001   PHE B 261 
 TYR   0.014   0.001   TYR A 299 
 ARG   0.002   0.000   ARG B 397 

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

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

  2358 Ramachandran restraints generated.
    1179 Oldfield, 0 Emsley, 1179 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2358 Ramachandran restraints generated.
    1179 Oldfield, 0 Emsley, 1179 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  267 residues out of total 939 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 34
    poor density    : 233
  time to evaluate  : 0.896 
Fit side-chains
REVERT: A   77 ARG cc_start: 0.6023 (mmp-170) cc_final: 0.5652 (ttp-170)
REVERT: A   89 TYR cc_start: 0.8868 (m-10) cc_final: 0.8343 (m-10)
REVERT: A  136 ASP cc_start: 0.8303 (t0) cc_final: 0.8020 (m-30)
REVERT: A  247 TYR cc_start: 0.7898 (m-80) cc_final: 0.7638 (m-80)
REVERT: A  267 ASP cc_start: 0.7886 (t0) cc_final: 0.7488 (t0)
REVERT: A  287 ARG cc_start: 0.8755 (tmm160) cc_final: 0.8524 (ttp-170)
REVERT: A  399 MET cc_start: 0.8810 (tmm) cc_final: 0.8278 (tpt)
REVERT: A  403 THR cc_start: 0.8890 (m) cc_final: 0.8534 (p)
REVERT: B   85 ILE cc_start: 0.8445 (OUTLIER) cc_final: 0.8176 (tp)
REVERT: B   88 TYR cc_start: 0.8608 (t80) cc_final: 0.8205 (t80)
REVERT: C   11 PRO cc_start: 0.7966 (Cg_exo) cc_final: 0.7708 (Cg_endo)
REVERT: C   42 TYR cc_start: 0.8039 (OUTLIER) cc_final: 0.7642 (m-80)
REVERT: C   85 ILE cc_start: 0.8650 (OUTLIER) cc_final: 0.8347 (tp)
REVERT: C  169 MET cc_start: 0.8301 (tpp) cc_final: 0.7852 (mtt)
REVERT: C  247 TYR cc_start: 0.7617 (m-10) cc_final: 0.7324 (m-80)
REVERT: C  269 MET cc_start: 0.5924 (ttp) cc_final: 0.5438 (mtp)
REVERT: C  405 ASP cc_start: 0.8008 (m-30) cc_final: 0.7749 (m-30)
REVERT: C  409 THR cc_start: 0.9111 (m) cc_final: 0.8833 (t)
  outliers start: 34
  outliers final: 28
  residues processed: 246
  average time/residue: 0.1646
  time to fit residues: 59.9012
Evaluate side-chains
  249 residues out of total 939 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 31
    poor density    : 218
  time to evaluate  : 0.751 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   22 LEU
Chi-restraints excluded: chain A residue   58 VAL
Chi-restraints excluded: chain A residue  130 LEU
Chi-restraints excluded: chain A residue  303 LEU
Chi-restraints excluded: chain A residue  312 ASP
Chi-restraints excluded: chain A residue  316 LEU
Chi-restraints excluded: chain A residue  335 VAL
Chi-restraints excluded: chain A residue  366 VAL
Chi-restraints excluded: chain A residue  379 VAL
Chi-restraints excluded: chain B residue   85 ILE
Chi-restraints excluded: chain B residue  130 LEU
Chi-restraints excluded: chain B residue  269 MET
Chi-restraints excluded: chain B residue  303 LEU
Chi-restraints excluded: chain B residue  314 THR
Chi-restraints excluded: chain B residue  335 VAL
Chi-restraints excluded: chain B residue  355 VAL
Chi-restraints excluded: chain B residue  366 VAL
Chi-restraints excluded: chain C residue   30 LEU
Chi-restraints excluded: chain C residue   42 TYR
Chi-restraints excluded: chain C residue   85 ILE
Chi-restraints excluded: chain C residue  101 ILE
Chi-restraints excluded: chain C residue  107 PHE
Chi-restraints excluded: chain C residue  239 LEU
Chi-restraints excluded: chain C residue  303 LEU
Chi-restraints excluded: chain C residue  314 THR
Chi-restraints excluded: chain C residue  334 THR
Chi-restraints excluded: chain C residue  335 VAL
Chi-restraints excluded: chain C residue  355 VAL
Chi-restraints excluded: chain C residue  379 VAL
Chi-restraints excluded: chain C residue  386 ILE
Chi-restraints excluded: chain C residue  406 LEU
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 117
   random chunks:
   chunk 109 optimal weight:    7.9990
   chunk 80 optimal weight:    0.0050
   chunk 5 optimal weight:    0.0870
   chunk 51 optimal weight:    0.9990
   chunk 8 optimal weight:    0.9990
   chunk 49 optimal weight:    7.9990
   chunk 33 optimal weight:    0.8980
   chunk 69 optimal weight:    3.9990
   chunk 4 optimal weight:    0.9980
   chunk 25 optimal weight:    4.9990
   chunk 108 optimal weight:    4.9990
   overall best weight:    0.5974

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

Flipped N/Q/H residues before XYZ refinement:
** A 401 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 = 0.3741 r_free = 0.3741 target = 0.149692 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 40)----------------|
| r_work = 0.3264 r_free = 0.3264 target = 0.111970 restraints weight = 14428.329|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 28)----------------|
| r_work = 0.3270 r_free = 0.3270 target = 0.112929 restraints weight = 12317.213|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 27)----------------|
| r_work = 0.3278 r_free = 0.3278 target = 0.113577 restraints weight = 12071.649|
|-----------------------------------------------------------------------------|
r_work (final): 0.3268
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8036
moved from start:          0.5093

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.078   8991  Z= 0.192
  Angle     :  0.663  15.421  12234  Z= 0.332
  Chirality :  0.043   0.326   1560
  Planarity :  0.004   0.042   1488
  Dihedral  :  5.364  77.901   1263
  Min Nonbonded Distance : 2.496

Molprobity Statistics.
  All-atom Clashscore : 8.36
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.63 %
    Favored  : 97.37 %
  Rotamer:
    Outliers :  3.73 %
    Allowed  : 22.15 %
    Favored  : 74.12 %
  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:  2.21 (0.24), residues: 1179
  helix:  1.79 (0.16), residues: 1032
  sheet:  None (None), residues: 0
  loop : -0.72 (0.46), residues: 147

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.001   0.000   HIS C 332 
 PHE   0.018   0.001   PHE B 261 
 TYR   0.024   0.001   TYR A  88 
 ARG   0.002   0.000   ARG C 397 

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

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

  2358 Ramachandran restraints generated.
    1179 Oldfield, 0 Emsley, 1179 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2358 Ramachandran restraints generated.
    1179 Oldfield, 0 Emsley, 1179 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  261 residues out of total 939 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 35
    poor density    : 226
  time to evaluate  : 0.966 
Fit side-chains
REVERT: A   77 ARG cc_start: 0.5993 (mmp-170) cc_final: 0.5672 (ttp-170)
REVERT: A   89 TYR cc_start: 0.8882 (m-10) cc_final: 0.8338 (m-10)
REVERT: A  247 TYR cc_start: 0.7816 (m-80) cc_final: 0.7581 (m-80)
REVERT: A  267 ASP cc_start: 0.7853 (t0) cc_final: 0.7413 (t0)
REVERT: A  287 ARG cc_start: 0.8726 (tmm160) cc_final: 0.8492 (ttp-170)
REVERT: A  399 MET cc_start: 0.8817 (tmm) cc_final: 0.8283 (tpt)
REVERT: A  403 THR cc_start: 0.8894 (m) cc_final: 0.8508 (p)
REVERT: B   85 ILE cc_start: 0.8382 (OUTLIER) cc_final: 0.8135 (tp)
REVERT: B   88 TYR cc_start: 0.8608 (t80) cc_final: 0.8284 (t80)
REVERT: B  403 THR cc_start: 0.9105 (m) cc_final: 0.8741 (p)
REVERT: C   11 PRO cc_start: 0.7906 (Cg_exo) cc_final: 0.7670 (Cg_endo)
REVERT: C   42 TYR cc_start: 0.8039 (OUTLIER) cc_final: 0.7609 (m-80)
REVERT: C   85 ILE cc_start: 0.8649 (OUTLIER) cc_final: 0.8397 (tp)
REVERT: C  169 MET cc_start: 0.8251 (tpp) cc_final: 0.7779 (mtt)
REVERT: C  403 THR cc_start: 0.8948 (m) cc_final: 0.8580 (t)
REVERT: C  409 THR cc_start: 0.9074 (m) cc_final: 0.8776 (t)
  outliers start: 35
  outliers final: 29
  residues processed: 242
  average time/residue: 0.1510
  time to fit residues: 55.0195
Evaluate side-chains
  250 residues out of total 939 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 32
    poor density    : 218
  time to evaluate  : 0.944 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   22 LEU
Chi-restraints excluded: chain A residue   58 VAL
Chi-restraints excluded: chain A residue  303 LEU
Chi-restraints excluded: chain A residue  312 ASP
Chi-restraints excluded: chain A residue  316 LEU
Chi-restraints excluded: chain A residue  334 THR
Chi-restraints excluded: chain A residue  335 VAL
Chi-restraints excluded: chain A residue  366 VAL
Chi-restraints excluded: chain A residue  379 VAL
Chi-restraints excluded: chain B residue   85 ILE
Chi-restraints excluded: chain B residue  130 LEU
Chi-restraints excluded: chain B residue  269 MET
Chi-restraints excluded: chain B residue  303 LEU
Chi-restraints excluded: chain B residue  312 ASP
Chi-restraints excluded: chain B residue  335 VAL
Chi-restraints excluded: chain B residue  355 VAL
Chi-restraints excluded: chain B residue  366 VAL
Chi-restraints excluded: chain C residue   30 LEU
Chi-restraints excluded: chain C residue   42 TYR
Chi-restraints excluded: chain C residue   85 ILE
Chi-restraints excluded: chain C residue  101 ILE
Chi-restraints excluded: chain C residue  107 PHE
Chi-restraints excluded: chain C residue  160 ILE
Chi-restraints excluded: chain C residue  198 VAL
Chi-restraints excluded: chain C residue  239 LEU
Chi-restraints excluded: chain C residue  303 LEU
Chi-restraints excluded: chain C residue  314 THR
Chi-restraints excluded: chain C residue  334 THR
Chi-restraints excluded: chain C residue  335 VAL
Chi-restraints excluded: chain C residue  355 VAL
Chi-restraints excluded: chain C residue  386 ILE
Chi-restraints excluded: chain C residue  406 LEU
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 117
   random chunks:
   chunk 12 optimal weight:    0.8980
   chunk 85 optimal weight:    2.9990
   chunk 112 optimal weight:    2.9990
   chunk 111 optimal weight:    0.7980
   chunk 91 optimal weight:    0.7980
   chunk 107 optimal weight:    5.9990
   chunk 60 optimal weight:    0.9990
   chunk 36 optimal weight:    0.9980
   chunk 96 optimal weight:    2.9990
   chunk 89 optimal weight:    1.9990
   chunk 109 optimal weight:    4.9990
   overall best weight:    0.8982

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

Flipped N/Q/H residues before XYZ refinement:
** A 401 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 = 0.3730 r_free = 0.3730 target = 0.148492 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 42)----------------|
| r_work = 0.3245 r_free = 0.3245 target = 0.110765 restraints weight = 14516.458|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 29)----------------|
| r_work = 0.3242 r_free = 0.3242 target = 0.110794 restraints weight = 12623.042|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 25)----------------|
| r_work = 0.3250 r_free = 0.3250 target = 0.111395 restraints weight = 12049.004|
|-----------------------------------------------------------------------------|
r_work (final): 0.3245
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8084
moved from start:          0.5142

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.064   8991  Z= 0.209
  Angle     :  0.673  15.443  12234  Z= 0.340
  Chirality :  0.043   0.301   1560
  Planarity :  0.004   0.041   1488
  Dihedral  :  5.129  71.834   1263
  Min Nonbonded Distance : 2.420

Molprobity Statistics.
  All-atom Clashscore : 8.80
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.71 %
    Favored  : 97.29 %
  Rotamer:
    Outliers :  4.05 %
    Allowed  : 21.83 %
    Favored  : 74.12 %
  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:  2.18 (0.24), residues: 1179
  helix:  1.76 (0.16), residues: 1032
  sheet:  None (None), residues: 0
  loop : -0.66 (0.46), residues: 147

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.001   0.000   HIS C  32 
 PHE   0.018   0.001   PHE B 261 
 TYR   0.022   0.001   TYR A  88 
 ARG   0.001   0.000   ARG C 397 

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

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

  2358 Ramachandran restraints generated.
    1179 Oldfield, 0 Emsley, 1179 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2358 Ramachandran restraints generated.
    1179 Oldfield, 0 Emsley, 1179 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  268 residues out of total 939 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 38
    poor density    : 230
  time to evaluate  : 0.931 
Fit side-chains
REVERT: A   30 LEU cc_start: 0.7368 (tt) cc_final: 0.7120 (mt)
REVERT: A   77 ARG cc_start: 0.5991 (mmp-170) cc_final: 0.5664 (ttp-170)
REVERT: A   89 TYR cc_start: 0.8870 (m-10) cc_final: 0.8320 (m-10)
REVERT: A  247 TYR cc_start: 0.7848 (m-80) cc_final: 0.7602 (m-80)
REVERT: A  267 ASP cc_start: 0.7851 (t0) cc_final: 0.7396 (t0)
REVERT: A  287 ARG cc_start: 0.8703 (tmm160) cc_final: 0.8463 (ttp-170)
REVERT: A  399 MET cc_start: 0.8801 (tmm) cc_final: 0.8285 (tpt)
REVERT: A  403 THR cc_start: 0.8909 (m) cc_final: 0.8511 (p)
REVERT: B   85 ILE cc_start: 0.8322 (OUTLIER) cc_final: 0.8101 (tp)
REVERT: B   88 TYR cc_start: 0.8605 (t80) cc_final: 0.8252 (t80)
REVERT: B  403 THR cc_start: 0.9136 (m) cc_final: 0.8762 (p)
REVERT: C   11 PRO cc_start: 0.7939 (Cg_exo) cc_final: 0.7700 (Cg_endo)
REVERT: C   42 TYR cc_start: 0.8070 (OUTLIER) cc_final: 0.7634 (m-80)
REVERT: C  169 MET cc_start: 0.8230 (tpp) cc_final: 0.7745 (mtt)
REVERT: C  311 MET cc_start: 0.8820 (mtm) cc_final: 0.8490 (mtm)
REVERT: C  409 THR cc_start: 0.9099 (m) cc_final: 0.8802 (t)
  outliers start: 38
  outliers final: 28
  residues processed: 247
  average time/residue: 0.1592
  time to fit residues: 58.9160
Evaluate side-chains
  251 residues out of total 939 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 30
    poor density    : 221
  time to evaluate  : 0.941 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   58 VAL
Chi-restraints excluded: chain A residue  101 ILE
Chi-restraints excluded: chain A residue  303 LEU
Chi-restraints excluded: chain A residue  316 LEU
Chi-restraints excluded: chain A residue  334 THR
Chi-restraints excluded: chain A residue  335 VAL
Chi-restraints excluded: chain A residue  366 VAL
Chi-restraints excluded: chain A residue  379 VAL
Chi-restraints excluded: chain B residue   85 ILE
Chi-restraints excluded: chain B residue  130 LEU
Chi-restraints excluded: chain B residue  303 LEU
Chi-restraints excluded: chain B residue  312 ASP
Chi-restraints excluded: chain B residue  314 THR
Chi-restraints excluded: chain B residue  335 VAL
Chi-restraints excluded: chain B residue  355 VAL
Chi-restraints excluded: chain B residue  366 VAL
Chi-restraints excluded: chain C residue   30 LEU
Chi-restraints excluded: chain C residue   42 TYR
Chi-restraints excluded: chain C residue  101 ILE
Chi-restraints excluded: chain C residue  107 PHE
Chi-restraints excluded: chain C residue  160 ILE
Chi-restraints excluded: chain C residue  198 VAL
Chi-restraints excluded: chain C residue  239 LEU
Chi-restraints excluded: chain C residue  303 LEU
Chi-restraints excluded: chain C residue  334 THR
Chi-restraints excluded: chain C residue  335 VAL
Chi-restraints excluded: chain C residue  355 VAL
Chi-restraints excluded: chain C residue  379 VAL
Chi-restraints excluded: chain C residue  386 ILE
Chi-restraints excluded: chain C residue  406 LEU
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 117
   random chunks:
   chunk 36 optimal weight:    1.9990
   chunk 76 optimal weight:    0.9980
   chunk 0 optimal weight:   10.0000
   chunk 18 optimal weight:    0.8980
   chunk 30 optimal weight:    0.8980
   chunk 98 optimal weight:    5.9990
   chunk 29 optimal weight:    0.7980
   chunk 109 optimal weight:    5.9990
   chunk 70 optimal weight:    3.9990
   chunk 9 optimal weight:    2.9990
   chunk 48 optimal weight:    2.9990
   overall best weight:    1.1182

-------------------------------------------------------------------------------
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 = 0.3721 r_free = 0.3721 target = 0.147612 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 44)----------------|
| r_work = 0.3229 r_free = 0.3229 target = 0.109760 restraints weight = 14474.572|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 28)----------------|
| r_work = 0.3234 r_free = 0.3234 target = 0.110588 restraints weight = 12120.690|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 24)----------------|
| r_work = 0.3246 r_free = 0.3246 target = 0.111416 restraints weight = 11400.837|
|-----------------------------------------------------------------------------|
r_work (final): 0.3237
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8088
moved from start:          0.5180

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.061   8991  Z= 0.228
  Angle     :  0.704  17.000  12234  Z= 0.350
  Chirality :  0.044   0.306   1560
  Planarity :  0.004   0.042   1488
  Dihedral  :  4.997  67.616   1263
  Min Nonbonded Distance : 2.467

Molprobity Statistics.
  All-atom Clashscore : 8.86
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.54 %
    Favored  : 97.46 %
  Rotamer:
    Outliers :  3.51 %
    Allowed  : 22.90 %
    Favored  : 73.59 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (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:  2.18 (0.24), residues: 1179
  helix:  1.74 (0.16), residues: 1032
  sheet:  None (None), residues: 0
  loop : -0.51 (0.47), residues: 147

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.003   0.001   HIS C 332 
 PHE   0.023   0.001   PHE A 324 
 TYR   0.021   0.001   TYR A  88 
 ARG   0.002   0.000   ARG C 397 

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

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

  2358 Ramachandran restraints generated.
    1179 Oldfield, 0 Emsley, 1179 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2358 Ramachandran restraints generated.
    1179 Oldfield, 0 Emsley, 1179 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  254 residues out of total 939 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 33
    poor density    : 221
  time to evaluate  : 0.912 
Fit side-chains
REVERT: A   30 LEU cc_start: 0.7466 (tt) cc_final: 0.7139 (pp)
REVERT: A   77 ARG cc_start: 0.6095 (mmp-170) cc_final: 0.5664 (ttp-170)
REVERT: A   89 TYR cc_start: 0.8865 (m-10) cc_final: 0.8396 (m-10)
REVERT: A  247 TYR cc_start: 0.7953 (m-80) cc_final: 0.7691 (m-80)
REVERT: A  267 ASP cc_start: 0.7810 (t0) cc_final: 0.7367 (t0)
REVERT: A  287 ARG cc_start: 0.8709 (tmm160) cc_final: 0.8467 (ttp-170)
REVERT: A  385 MET cc_start: 0.8231 (mtp) cc_final: 0.7953 (ttp)
REVERT: A  399 MET cc_start: 0.8818 (tmm) cc_final: 0.8233 (tpt)
REVERT: A  403 THR cc_start: 0.8873 (m) cc_final: 0.8484 (p)
REVERT: B   85 ILE cc_start: 0.8346 (OUTLIER) cc_final: 0.8114 (tp)
REVERT: B   88 TYR cc_start: 0.8621 (t80) cc_final: 0.8357 (t80)
REVERT: B  403 THR cc_start: 0.9127 (m) cc_final: 0.8761 (p)
REVERT: C   11 PRO cc_start: 0.7908 (Cg_exo) cc_final: 0.7637 (Cg_endo)
REVERT: C   42 TYR cc_start: 0.8107 (OUTLIER) cc_final: 0.7665 (m-80)
REVERT: C  169 MET cc_start: 0.8236 (tpp) cc_final: 0.7784 (mtt)
REVERT: C  409 THR cc_start: 0.9138 (m) cc_final: 0.8832 (t)
  outliers start: 33
  outliers final: 30
  residues processed: 235
  average time/residue: 0.1540
  time to fit residues: 54.3511
Evaluate side-chains
  247 residues out of total 939 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 32
    poor density    : 215
  time to evaluate  : 0.899 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   58 VAL
Chi-restraints excluded: chain A residue  130 LEU
Chi-restraints excluded: chain A residue  303 LEU
Chi-restraints excluded: chain A residue  312 ASP
Chi-restraints excluded: chain A residue  316 LEU
Chi-restraints excluded: chain A residue  334 THR
Chi-restraints excluded: chain A residue  335 VAL
Chi-restraints excluded: chain A residue  366 VAL
Chi-restraints excluded: chain A residue  379 VAL
Chi-restraints excluded: chain B residue   85 ILE
Chi-restraints excluded: chain B residue  130 LEU
Chi-restraints excluded: chain B residue  269 MET
Chi-restraints excluded: chain B residue  303 LEU
Chi-restraints excluded: chain B residue  312 ASP
Chi-restraints excluded: chain B residue  314 THR
Chi-restraints excluded: chain B residue  335 VAL
Chi-restraints excluded: chain B residue  355 VAL
Chi-restraints excluded: chain B residue  366 VAL
Chi-restraints excluded: chain C residue   30 LEU
Chi-restraints excluded: chain C residue   42 TYR
Chi-restraints excluded: chain C residue  101 ILE
Chi-restraints excluded: chain C residue  107 PHE
Chi-restraints excluded: chain C residue  130 LEU
Chi-restraints excluded: chain C residue  160 ILE
Chi-restraints excluded: chain C residue  198 VAL
Chi-restraints excluded: chain C residue  239 LEU
Chi-restraints excluded: chain C residue  303 LEU
Chi-restraints excluded: chain C residue  335 VAL
Chi-restraints excluded: chain C residue  355 VAL
Chi-restraints excluded: chain C residue  379 VAL
Chi-restraints excluded: chain C residue  386 ILE
Chi-restraints excluded: chain C residue  406 LEU
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 117
   random chunks:
   chunk 59 optimal weight:    7.9990
   chunk 28 optimal weight:    0.7980
   chunk 88 optimal weight:    7.9990
   chunk 27 optimal weight:    0.0050
   chunk 9 optimal weight:    2.9990
   chunk 8 optimal weight:    0.9980
   chunk 13 optimal weight:    1.9990
   chunk 75 optimal weight:    9.9990
   chunk 94 optimal weight:    0.9990
   chunk 43 optimal weight:    0.6980
   chunk 45 optimal weight:    0.7980
   overall best weight:    0.6594

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

Flipped N/Q/H residues before XYZ refinement:
C 337 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3735 r_free = 0.3735 target = 0.148975 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 38)----------------|
| r_work = 0.3245 r_free = 0.3245 target = 0.110802 restraints weight = 14396.479|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 25)----------------|
| r_work = 0.3247 r_free = 0.3247 target = 0.111430 restraints weight = 11988.563|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 27)----------------|
| r_work = 0.3257 r_free = 0.3257 target = 0.112203 restraints weight = 11280.514|
|-----------------------------------------------------------------------------|
r_work (final): 0.3256
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8053
moved from start:          0.5338

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.033   8991  Z= 0.191
  Angle     :  0.697  17.034  12234  Z= 0.345
  Chirality :  0.043   0.219   1560
  Planarity :  0.004   0.040   1488
  Dihedral  :  4.824  63.481   1263
  Min Nonbonded Distance : 2.475

Molprobity Statistics.
  All-atom Clashscore : 8.80
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.29 %
    Favored  : 97.71 %
  Rotamer:
    Outliers :  3.51 %
    Allowed  : 23.32 %
    Favored  : 73.16 %
  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:  2.23 (0.24), residues: 1179
  helix:  1.78 (0.16), residues: 1032
  sheet:  None (None), residues: 0
  loop : -0.53 (0.47), residues: 147

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.002   0.000   HIS B 332 
 PHE   0.026   0.001   PHE B 324 
 TYR   0.021   0.001   TYR A  88 
 ARG   0.001   0.000   ARG B  77 
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 2517.94 seconds
wall clock time: 45 minutes 55.15 seconds (2755.15 seconds total)