Starting phenix.real_space_refine
on Thu Nov 14 01:31:45 2024 by dcliebschner
===============================================================================

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

  Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9gg1_51320/11_2024/9gg1_51320_neut.cif
  Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9gg1_51320/11_2024/9gg1_51320.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=2.26
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9gg1_51320/11_2024/9gg1_51320.map"
    default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9gg1_51320/11_2024/9gg1_51320.map"
    model {
      file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9gg1_51320/11_2024/9gg1_51320_neut.cif"
    }
    default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9gg1_51320/11_2024/9gg1_51320_neut.cif"
  }
  resolution = 2.26
  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=   0.002
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       8      5.16       5
     C    2012      2.51       5
     N     604      2.21       5
     O     608      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 12 residue(s): 0.01s

  Monomer Library directory:
    "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5513/modules/chem_data/mon_lib"
  Total number of atoms: 3232
  Number of models: 1
  Model: ""
    Number of chains: 1
    Chain: "A"
      Number of atoms: 808
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 107, 808
          Classifications: {'peptide': 107}
          Link IDs: {'PTRANS': 3, 'TRANS': 103}
  Restraints were copied for chains:
    C, B, D
  Time building chain proxies: 3.14, per 1000 atoms: 0.97
  Number of scatterers: 3232
  At special positions: 0
  Unit cell: (86.52, 106.296, 46.144, 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       8     16.00
     O     608      8.00
     N     604      7.00
     C    2012      6.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=0, symmetry=0

  Automatic linking
    Parameters for automatic linking
      Linking & cutoffs
        Metal                : Auto  - 3.00
        Amino acid           : True  - 1.90
        Carbohydrate         : True  - 1.99
        Ligands              : True  - 1.99
        Small molecules      : False - 1.98
        Amino acid - RNA/DNA : False
      
  Number of custom bonds: simple=0, symmetry=0
  Time building additional restraints: 0.74
  Conformation dependent library (CDL) restraints added in 438.2 milliseconds
  

  840 Ramachandran restraints generated.
    420 Oldfield, 0 Emsley, 420 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  744

  Finding SS restraints...
    Secondary structure from input PDB file:
      0 helices and 11 sheets defined
      0.0% alpha, 59.8% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 0.46
  Creating SS restraints...
    Processing sheet with id=AA1, first strand: chain 'C' and resid 274 through 279
      removed outlier: 6.538A  pdb=" N   VAL A 275 " --> pdb=" O   GLN C 276 " (cutoff:3.500A)
      removed outlier: 7.878A  pdb=" N   ILE C 278 " --> pdb=" O   VAL A 275 " (cutoff:3.500A)
      removed outlier: 6.223A  pdb=" N   ILE A 277 " --> pdb=" O   ILE C 278 " (cutoff:3.500A)
    Processing sheet with id=AA2, first strand: chain 'C' and resid 282 through 283
      removed outlier: 6.546A  pdb=" N   LEU A 282 " --> pdb=" O   ASP B 283 " (cutoff:3.500A)
      removed outlier: 6.545A  pdb=" N   LEU B 282 " --> pdb=" O   ASP D 283 " (cutoff:3.500A)
    Processing sheet with id=AA3, first strand: chain 'C' and resid 286 through 302
      removed outlier: 6.812A  pdb=" N   LYS C 298 " --> pdb=" O   ILE A 297 " (cutoff:3.500A)
      removed outlier: 6.865A  pdb=" N   HIS A 299 " --> pdb=" O   LYS C 298 " (cutoff:3.500A)
      removed outlier: 6.273A  pdb=" N   ASN A 286 " --> pdb=" O   VAL B 287 " (cutoff:3.500A)
      removed outlier: 8.253A  pdb=" N   SER B 289 " --> pdb=" O   ASN A 286 " (cutoff:3.500A)
      removed outlier: 6.575A  pdb=" N   GLN A 288 " --> pdb=" O   SER B 289 " (cutoff:3.500A)
      removed outlier: 8.047A  pdb=" N   CYS B 291 " --> pdb=" O   GLN A 288 " (cutoff:3.500A)
      removed outlier: 6.398A  pdb=" N   LYS A 290 " --> pdb=" O   CYS B 291 " (cutoff:3.500A)
      removed outlier: 7.463A  pdb=" N   SER B 293 " --> pdb=" O   LYS A 290 " (cutoff:3.500A)
      removed outlier: 6.140A  pdb=" N   GLY A 292 " --> pdb=" O   SER B 293 " (cutoff:3.500A)
      removed outlier: 8.017A  pdb=" N   ASP B 295 " --> pdb=" O   GLY A 292 " (cutoff:3.500A)
      removed outlier: 6.436A  pdb=" N   LYS A 294 " --> pdb=" O   ASP B 295 " (cutoff:3.500A)
      removed outlier: 8.020A  pdb=" N   ILE B 297 " --> pdb=" O   LYS A 294 " (cutoff:3.500A)
      removed outlier: 8.134A  pdb=" N   ASN A 296 " --> pdb=" O   ILE B 297 " (cutoff:3.500A)
      removed outlier: 7.846A  pdb=" N   HIS B 299 " --> pdb=" O   ASN A 296 " (cutoff:3.500A)
      removed outlier: 6.130A  pdb=" N   LYS A 298 " --> pdb=" O   HIS B 299 " (cutoff:3.500A)
      removed outlier: 8.608A  pdb=" N   THR B 301 " --> pdb=" O   LYS A 298 " (cutoff:3.500A)
      removed outlier: 6.324A  pdb=" N   VAL A 300 " --> pdb=" O   THR B 301 " (cutoff:3.500A)
      removed outlier: 6.273A  pdb=" N   ASN B 286 " --> pdb=" O   VAL D 287 " (cutoff:3.500A)
      removed outlier: 8.254A  pdb=" N   SER D 289 " --> pdb=" O   ASN B 286 " (cutoff:3.500A)
      removed outlier: 6.575A  pdb=" N   GLN B 288 " --> pdb=" O   SER D 289 " (cutoff:3.500A)
      removed outlier: 8.048A  pdb=" N   CYS D 291 " --> pdb=" O   GLN B 288 " (cutoff:3.500A)
      removed outlier: 6.398A  pdb=" N   LYS B 290 " --> pdb=" O   CYS D 291 " (cutoff:3.500A)
      removed outlier: 7.463A  pdb=" N   SER D 293 " --> pdb=" O   LYS B 290 " (cutoff:3.500A)
      removed outlier: 6.140A  pdb=" N   GLY B 292 " --> pdb=" O   SER D 293 " (cutoff:3.500A)
      removed outlier: 8.017A  pdb=" N   ASP D 295 " --> pdb=" O   GLY B 292 " (cutoff:3.500A)
      removed outlier: 6.436A  pdb=" N   LYS B 294 " --> pdb=" O   ASP D 295 " (cutoff:3.500A)
      removed outlier: 8.020A  pdb=" N   ILE D 297 " --> pdb=" O   LYS B 294 " (cutoff:3.500A)
      removed outlier: 8.134A  pdb=" N   ASN B 296 " --> pdb=" O   ILE D 297 " (cutoff:3.500A)
      removed outlier: 7.846A  pdb=" N   HIS D 299 " --> pdb=" O   ASN B 296 " (cutoff:3.500A)
      removed outlier: 6.130A  pdb=" N   LYS B 298 " --> pdb=" O   HIS D 299 " (cutoff:3.500A)
      removed outlier: 8.607A  pdb=" N   THR D 301 " --> pdb=" O   LYS B 298 " (cutoff:3.500A)
      removed outlier: 6.324A  pdb=" N   VAL B 300 " --> pdb=" O   THR D 301 " (cutoff:3.500A)
    Processing sheet with id=AA4, first strand: chain 'C' and resid 305 through 310
      removed outlier: 6.351A  pdb=" N   SER A 305 " --> pdb=" O   VAL C 306 " (cutoff:3.500A)
      removed outlier: 7.970A  pdb=" N   ILE C 308 " --> pdb=" O   SER A 305 " (cutoff:3.500A)
      removed outlier: 6.347A  pdb=" N   GLN A 307 " --> pdb=" O   ILE C 308 " (cutoff:3.500A)
      removed outlier: 7.756A  pdb=" N   TYR C 310 " --> pdb=" O   GLN A 307 " (cutoff:3.500A)
      removed outlier: 6.594A  pdb=" N   VAL A 309 " --> pdb=" O   TYR C 310 " (cutoff:3.500A)
    Processing sheet with id=AA5, first strand: chain 'C' and resid 313 through 314
      removed outlier: 6.943A  pdb=" N   VAL A 313 " --> pdb=" O   ASP B 314 " (cutoff:3.500A)
      removed outlier: 6.943A  pdb=" N   VAL B 313 " --> pdb=" O   ASP D 314 " (cutoff:3.500A)
    Processing sheet with id=AA6, first strand: chain 'C' and resid 317 through 322
      removed outlier: 6.476A  pdb=" N   LYS A 317 " --> pdb=" O   VAL B 318 " (cutoff:3.500A)
      removed outlier: 8.182A  pdb=" N   SER B 320 " --> pdb=" O   LYS A 317 " (cutoff:3.500A)
      removed outlier: 6.730A  pdb=" N   THR A 319 " --> pdb=" O   SER B 320 " (cutoff:3.500A)
      removed outlier: 7.886A  pdb=" N   CYS B 322 " --> pdb=" O   THR A 319 " (cutoff:3.500A)
      removed outlier: 6.778A  pdb=" N   LYS A 321 " --> pdb=" O   CYS B 322 " (cutoff:3.500A)
      removed outlier: 6.475A  pdb=" N   LYS B 317 " --> pdb=" O   VAL D 318 " (cutoff:3.500A)
      removed outlier: 8.182A  pdb=" N   SER D 320 " --> pdb=" O   LYS B 317 " (cutoff:3.500A)
      removed outlier: 6.730A  pdb=" N   THR B 319 " --> pdb=" O   SER D 320 " (cutoff:3.500A)
      removed outlier: 7.886A  pdb=" N   CYS D 322 " --> pdb=" O   THR B 319 " (cutoff:3.500A)
      removed outlier: 6.778A  pdb=" N   LYS B 321 " --> pdb=" O   CYS D 322 " (cutoff:3.500A)
    Processing sheet with id=AA7, first strand: chain 'C' and resid 327 through 330
      removed outlier: 6.497A  pdb=" N   ASN A 327 " --> pdb=" O   ILE B 328 " (cutoff:3.500A)
      removed outlier: 7.764A  pdb=" N   HIS B 330 " --> pdb=" O   ASN A 327 " (cutoff:3.500A)
      removed outlier: 6.392A  pdb=" N   HIS A 329 " --> pdb=" O   HIS B 330 " (cutoff:3.500A)
      removed outlier: 6.498A  pdb=" N   ASN B 327 " --> pdb=" O   ILE D 328 " (cutoff:3.500A)
      removed outlier: 7.765A  pdb=" N   HIS D 330 " --> pdb=" O   ASN B 327 " (cutoff:3.500A)
      removed outlier: 6.391A  pdb=" N   HIS B 329 " --> pdb=" O   HIS D 330 " (cutoff:3.500A)
    Processing sheet with id=AA8, first strand: chain 'C' and resid 337 through 346
      removed outlier: 6.911A  pdb=" N   GLU A 338 " --> pdb=" O   VAL C 337 " (cutoff:3.500A)
      removed outlier: 6.933A  pdb=" N   VAL C 339 " --> pdb=" O   GLU A 338 " (cutoff:3.500A)
      removed outlier: 6.932A  pdb=" N   LYS A 340 " --> pdb=" O   VAL C 339 " (cutoff:3.500A)
      removed outlier: 6.890A  pdb=" N   SER C 341 " --> pdb=" O   LYS A 340 " (cutoff:3.500A)
      removed outlier: 6.915A  pdb=" N   GLU A 342 " --> pdb=" O   SER C 341 " (cutoff:3.500A)
      removed outlier: 6.888A  pdb=" N   LYS C 343 " --> pdb=" O   GLU A 342 " (cutoff:3.500A)
      removed outlier: 8.963A  pdb=" N   VAL A 337 " --> pdb=" O   GLU B 338 " (cutoff:3.500A)
      removed outlier: 10.285A  pdb=" N   LYS B 340 " --> pdb=" O   VAL A 337 " (cutoff:3.500A)
      removed outlier: 9.005A  pdb=" N   VAL A 339 " --> pdb=" O   LYS B 340 " (cutoff:3.500A)
      removed outlier: 10.327A  pdb=" N   GLU B 342 " --> pdb=" O   VAL A 339 " (cutoff:3.500A)
      removed outlier: 8.960A  pdb=" N   SER A 341 " --> pdb=" O   GLU B 342 " (cutoff:3.500A)
      removed outlier: 9.240A  pdb=" N   LEU B 344 " --> pdb=" O   SER A 341 " (cutoff:3.500A)
      removed outlier: 6.725A  pdb=" N   LYS A 343 " --> pdb=" O   LEU B 344 " (cutoff:3.500A)
      removed outlier: 7.969A  pdb=" N   PHE B 346 " --> pdb=" O   LYS A 343 " (cutoff:3.500A)
      removed outlier: 6.365A  pdb=" N   ASP A 345 " --> pdb=" O   PHE B 346 " (cutoff:3.500A)
      removed outlier: 8.962A  pdb=" N   VAL B 337 " --> pdb=" O   GLU D 338 " (cutoff:3.500A)
      removed outlier: 10.284A  pdb=" N   LYS D 340 " --> pdb=" O   VAL B 337 " (cutoff:3.500A)
      removed outlier: 9.004A  pdb=" N   VAL B 339 " --> pdb=" O   LYS D 340 " (cutoff:3.500A)
      removed outlier: 10.327A  pdb=" N   GLU D 342 " --> pdb=" O   VAL B 339 " (cutoff:3.500A)
      removed outlier: 8.960A  pdb=" N   SER B 341 " --> pdb=" O   GLU D 342 " (cutoff:3.500A)
      removed outlier: 9.240A  pdb=" N   LEU D 344 " --> pdb=" O   SER B 341 " (cutoff:3.500A)
      removed outlier: 6.726A  pdb=" N   LYS B 343 " --> pdb=" O   LEU D 344 " (cutoff:3.500A)
      removed outlier: 7.968A  pdb=" N   PHE D 346 " --> pdb=" O   LYS B 343 " (cutoff:3.500A)
      removed outlier: 6.364A  pdb=" N   ASP B 345 " --> pdb=" O   PHE D 346 " (cutoff:3.500A)
    Processing sheet with id=AA9, first strand: chain 'C' and resid 350 through 354
      removed outlier: 6.431A  pdb=" N   VAL A 350 " --> pdb=" O   GLN C 351 " (cutoff:3.500A)
      removed outlier: 8.253A  pdb=" N   LYS C 353 " --> pdb=" O   VAL A 350 " (cutoff:3.500A)
      removed outlier: 6.398A  pdb=" N   SER A 352 " --> pdb=" O   LYS C 353 " (cutoff:3.500A)
    Processing sheet with id=AB1, first strand: chain 'C' and resid 357 through 362
      removed outlier: 6.415A  pdb=" N   ASP A 358 " --> pdb=" O   ASN B 359 " (cutoff:3.500A)
      removed outlier: 7.615A  pdb=" N   THR B 361 " --> pdb=" O   ASP A 358 " (cutoff:3.500A)
      removed outlier: 6.554A  pdb=" N   ILE A 360 " --> pdb=" O   THR B 361 " (cutoff:3.500A)
      removed outlier: 6.415A  pdb=" N   ASP B 358 " --> pdb=" O   ASN D 359 " (cutoff:3.500A)
      removed outlier: 7.614A  pdb=" N   THR D 361 " --> pdb=" O   ASP B 358 " (cutoff:3.500A)
      removed outlier: 6.553A  pdb=" N   ILE B 360 " --> pdb=" O   THR D 361 " (cutoff:3.500A)
    Processing sheet with id=AB2, first strand: chain 'C' and resid 368 through 378
      removed outlier: 6.465A  pdb=" N   LYS A 369 " --> pdb=" O   LYS B 370 " (cutoff:3.500A)
      removed outlier: 8.115A  pdb=" N   GLU B 372 " --> pdb=" O   LYS A 369 " (cutoff:3.500A)
      removed outlier: 6.487A  pdb=" N   ILE A 371 " --> pdb=" O   GLU B 372 " (cutoff:3.500A)
      removed outlier: 8.150A  pdb=" N   HIS B 374 " --> pdb=" O   ILE A 371 " (cutoff:3.500A)
      removed outlier: 6.229A  pdb=" N   THR A 373 " --> pdb=" O   HIS B 374 " (cutoff:3.500A)
      removed outlier: 8.111A  pdb=" N   LEU B 376 " --> pdb=" O   THR A 373 " (cutoff:3.500A)
      removed outlier: 6.407A  pdb=" N   LYS A 375 " --> pdb=" O   LEU B 376 " (cutoff:3.500A)
      removed outlier: 7.843A  pdb=" N   PHE B 378 " --> pdb=" O   LYS A 375 " (cutoff:3.500A)
      removed outlier: 6.492A  pdb=" N   THR A 377 " --> pdb=" O   PHE B 378 " (cutoff:3.500A)
      removed outlier: 6.465A  pdb=" N   LYS B 369 " --> pdb=" O   LYS D 370 " (cutoff:3.500A)
      removed outlier: 8.114A  pdb=" N   GLU D 372 " --> pdb=" O   LYS B 369 " (cutoff:3.500A)
      removed outlier: 6.488A  pdb=" N   ILE B 371 " --> pdb=" O   GLU D 372 " (cutoff:3.500A)
      removed outlier: 8.150A  pdb=" N   HIS D 374 " --> pdb=" O   ILE B 371 " (cutoff:3.500A)
      removed outlier: 6.229A  pdb=" N   THR B 373 " --> pdb=" O   HIS D 374 " (cutoff:3.500A)
      removed outlier: 8.112A  pdb=" N   LEU D 376 " --> pdb=" O   THR B 373 " (cutoff:3.500A)
      removed outlier: 6.407A  pdb=" N   LYS B 375 " --> pdb=" O   LEU D 376 " (cutoff:3.500A)
      removed outlier: 7.844A  pdb=" N   PHE D 378 " --> pdb=" O   LYS B 375 " (cutoff:3.500A)
      removed outlier: 6.492A  pdb=" N   THR B 377 " --> pdb=" O   PHE D 378 " (cutoff:3.500A)

    70 hydrogen bonds defined for protein.
    210 hydrogen bond angles defined for protein.
    Restraints generated for nucleic acids:
      0 hydrogen bonds
      0 hydrogen bond angles
      0 basepair planarities
      0 basepair parallelities
      0 stacking parallelities
  Total time for adding SS restraints: 0.82

  Time building geometry restraints manager: 0.86 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: 845
        1.34 -     1.46: 794
        1.46 -     1.58: 1625
        1.58 -     1.70: 0
        1.70 -     1.82: 8
  Bond restraints: 3272
  Sorted by residual:
  bond pdb=" CA  SER B 356 "
       pdb=" CB  SER B 356 "
    ideal  model  delta    sigma   weight residual
    1.533  1.495  0.038 1.72e-02 3.38e+03 4.91e+00
  bond pdb=" CA  SER A 356 "
       pdb=" CB  SER A 356 "
    ideal  model  delta    sigma   weight residual
    1.533  1.495  0.038 1.72e-02 3.38e+03 4.86e+00
  bond pdb=" CA  SER C 356 "
       pdb=" CB  SER C 356 "
    ideal  model  delta    sigma   weight residual
    1.533  1.496  0.038 1.72e-02 3.38e+03 4.85e+00
  bond pdb=" CA  SER C 341 "
       pdb=" CB  SER C 341 "
    ideal  model  delta    sigma   weight residual
    1.532  1.497  0.036 1.62e-02 3.81e+03 4.82e+00
  bond pdb=" CA  SER D 341 "
       pdb=" CB  SER D 341 "
    ideal  model  delta    sigma   weight residual
    1.532  1.497  0.035 1.62e-02 3.81e+03 4.75e+00
  ... (remaining 3267 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     1.56: 3574
        1.56 -     3.13: 675
        3.13 -     4.69: 111
        4.69 -     6.25: 4
        6.25 -     7.82: 4
  Bond angle restraints: 4368
  Sorted by residual:
  angle pdb=" C   ARG D 349 "
        pdb=" CA  ARG D 349 "
        pdb=" CB  ARG D 349 "
      ideal   model   delta    sigma   weight residual
     109.54  101.72    7.82 1.84e+00 2.95e-01 1.81e+01
  angle pdb=" C   ARG C 349 "
        pdb=" CA  ARG C 349 "
        pdb=" CB  ARG C 349 "
      ideal   model   delta    sigma   weight residual
     109.54  101.72    7.82 1.84e+00 2.95e-01 1.80e+01
  angle pdb=" C   ARG B 349 "
        pdb=" CA  ARG B 349 "
        pdb=" CB  ARG B 349 "
      ideal   model   delta    sigma   weight residual
     109.54  101.75    7.79 1.84e+00 2.95e-01 1.79e+01
  angle pdb=" C   ARG A 349 "
        pdb=" CA  ARG A 349 "
        pdb=" CB  ARG A 349 "
      ideal   model   delta    sigma   weight residual
     109.54  101.75    7.79 1.84e+00 2.95e-01 1.79e+01
  angle pdb=" CA  ASP C 283 "
        pdb=" CB  ASP C 283 "
        pdb=" CG  ASP C 283 "
      ideal   model   delta    sigma   weight residual
     112.60  116.40   -3.80 1.00e+00 1.00e+00 1.44e+01
  ... (remaining 4363 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    13.50: 1754
       13.50 -    27.00: 174
       27.00 -    40.50: 48
       40.50 -    53.99: 16
       53.99 -    67.49: 16
  Dihedral angle restraints: 2008
    sinusoidal: 836
      harmonic: 1172
  Sorted by residual:
  dihedral pdb=" CA  GLN C 276 "
           pdb=" C   GLN C 276 "
           pdb=" N   ILE C 277 "
           pdb=" CA  ILE C 277 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  157.60   22.40     0      5.00e+00 4.00e-02 2.01e+01
  dihedral pdb=" CA  GLN D 276 "
           pdb=" C   GLN D 276 "
           pdb=" N   ILE D 277 "
           pdb=" CA  ILE D 277 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  157.61   22.39     0      5.00e+00 4.00e-02 2.01e+01
  dihedral pdb=" CA  GLN A 276 "
           pdb=" C   GLN A 276 "
           pdb=" N   ILE A 277 "
           pdb=" CA  ILE A 277 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  157.62   22.38     0      5.00e+00 4.00e-02 2.00e+01
  ... (remaining 2005 not shown)

  Histogram of chiral volume deviations from ideal:
       0.001 -    0.042: 160
       0.042 -    0.083: 161
       0.083 -    0.124: 137
       0.124 -    0.164: 30
       0.164 -    0.205: 8
  Chirality restraints: 496
  Sorted by residual:
  chirality pdb=" CA  GLN B 288 "
            pdb=" N   GLN B 288 "
            pdb=" C   GLN B 288 "
            pdb=" CB  GLN B 288 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.31    0.21 2.00e-01 2.50e+01 1.05e+00
  chirality pdb=" CA  GLN C 288 "
            pdb=" N   GLN C 288 "
            pdb=" C   GLN C 288 "
            pdb=" CB  GLN C 288 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.31    0.20 2.00e-01 2.50e+01 1.05e+00
  chirality pdb=" CA  GLN A 288 "
            pdb=" N   GLN A 288 "
            pdb=" C   GLN A 288 "
            pdb=" CB  GLN A 288 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.31    0.20 2.00e-01 2.50e+01 1.04e+00
  ... (remaining 493 not shown)

  Planarity restraints: 556
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CA  ILE B 297 "    0.008 2.00e-02 2.50e+03   1.60e-02 2.55e+00
        pdb=" C   ILE B 297 "   -0.028 2.00e-02 2.50e+03
        pdb=" O   ILE B 297 "    0.011 2.00e-02 2.50e+03
        pdb=" N   LYS B 298 "    0.009 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CA  ILE D 297 "    0.008 2.00e-02 2.50e+03   1.58e-02 2.49e+00
        pdb=" C   ILE D 297 "   -0.027 2.00e-02 2.50e+03
        pdb=" O   ILE D 297 "    0.010 2.00e-02 2.50e+03
        pdb=" N   LYS D 298 "    0.009 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CA  ILE A 297 "    0.008 2.00e-02 2.50e+03   1.57e-02 2.48e+00
        pdb=" C   ILE A 297 "   -0.027 2.00e-02 2.50e+03
        pdb=" O   ILE A 297 "    0.010 2.00e-02 2.50e+03
        pdb=" N   LYS A 298 "    0.009 2.00e-02 2.50e+03
  ... (remaining 553 not shown)

  Histogram of nonbonded interaction distances:
        2.61 -     3.07: 1922
        3.07 -     3.53: 2994
        3.53 -     3.98: 5077
        3.98 -     4.44: 5538
        4.44 -     4.90: 10879
  Nonbonded interactions: 26410
  Sorted by model distance:
  nonbonded pdb=" N   LEU B 315 "
            pdb=" O   ASP D 314 "
     model   vdw
     2.610 3.120
  nonbonded pdb=" N   LEU A 315 "
            pdb=" O   ASP B 314 "
     model   vdw
     2.610 3.120
  nonbonded pdb=" O   ASP A 314 "
            pdb=" N   LEU C 315 "
     model   vdw
     2.611 3.120
  nonbonded pdb=" OE1 GLN A 276 "
            pdb=" NE2 GLN B 276 "
     model   vdw
     2.617 3.120
  nonbonded pdb=" NE2 GLN A 276 "
            pdb=" OE1 GLN C 276 "
     model   vdw
     2.617 3.120
  ... (remaining 26405 not shown)

  NOTE: a complete listing of the restraints can be obtained by requesting
        output of .geo file.
Find NCS groups from input model
Time spend for trying shortcut: 0.00
Found NCS groups:
ncs_group {
  reference = chain 'A'
  selection = chain 'B'
  selection = chain 'C'
  selection = chain 'D'
}

Set up NCS constraints
  No NCS constraints will be used in refinement.
Set refine NCS operators
Adjust number of macro_cycles
  Number of macro_cycles: 10
Reset NCS operators
Extract rigid body selections
Check and reset occupancies
  Occupancies: min=1.00 max=1.00 mean=1.00
Load rotamer database and sin/cos tables
Set ADP refinement strategy
  ADPs will be refined as individual isotropic
Make a string to write initial .geo file
Internal consistency checks
Time:
  Set random seed:                         0.000
  Set model cs if undefined:               0.000
  Decide on map wrapping:                  0.000
  Normalize map: mean=0, sd=1:             2.690
  Set stop_for_unknowns flag:              0.000
  Assert model is a single copy model:     0.000
  Assert all atoms have isotropic ADPs:    0.000
  Construct map_model_manager:             0.000
  Extract box with map and model:          0.160
  Check model and map are aligned:         0.020
  Set scattering table:                    0.040
  Process input model:                     13.110
  Find NCS groups from input model:        0.100
  Set up NCS constraints:                  0.010
  Set refine NCS operators:                0.000
  Adjust number of macro_cycles:           0.000
  Reset NCS operators:                     0.000
  Extract rigid body selections:           0.000
  Check and reset occupancies:             0.000
  Load rotamer database and sin/cos tables:12.300
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   28.430
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8854
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      :  0.008   0.038   3272  Z= 0.534
  Angle     :  1.278   7.818   4368  Z= 0.827
  Chirality :  0.079   0.205    496
  Planarity :  0.006   0.037    556
  Dihedral  : 14.087  67.492   1264
  Min Nonbonded Distance : 2.610

Molprobity Statistics.
  All-atom Clashscore : 1.51
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  5.71 %
    Favored  : 94.29 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  6.45 %
    Favored  : 93.55 %
  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: -2.57 (0.34), residues: 420
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -1.95 (0.26), residues: 420

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.008   0.003   HIS C 362 
 PHE   0.015   0.004   PHE A 346 
 TYR   0.011   0.004   TYR B 310 
 ARG   0.005   0.002   ARG C 379 

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

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

  840 Ramachandran restraints generated.
    420 Oldfield, 0 Emsley, 420 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  840 Ramachandran restraints generated.
    420 Oldfield, 0 Emsley, 420 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  86 residues out of total 372 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 86
  time to evaluate  : 0.389 
Fit side-chains
REVERT: A  348 ASP cc_start: 0.9017 (t0) cc_final: 0.8817 (t0)
REVERT: A  351 GLN cc_start: 0.8559 (pt0) cc_final: 0.8302 (pt0)
REVERT: A  372 GLU cc_start: 0.8611 (tt0) cc_final: 0.8410 (tt0)
REVERT: D  379 ARG cc_start: 0.7451 (mtt180) cc_final: 0.6897 (mtm180)
  outliers start: 0
  outliers final: 0
  residues processed: 86
  average time/residue: 1.2430
  time to fit residues: 109.7999
Evaluate side-chains
  78 residues out of total 372 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 78
  time to evaluate  : 0.439 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 40
   random chunks:
   chunk 33 optimal weight:    5.9990
   chunk 30 optimal weight:    0.9990
   chunk 16 optimal weight:    0.9990
   chunk 10 optimal weight:    0.9990
   chunk 20 optimal weight:    0.5980
   chunk 31 optimal weight:    3.9990
   chunk 12 optimal weight:    6.9990
   chunk 19 optimal weight:    1.9990
   chunk 23 optimal weight:    0.4980
   chunk 36 optimal weight:    0.7980
   chunk 11 optimal weight:    0.8980
   overall best weight:    0.7582

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

Flipped N/Q/H residues before XYZ refinement:
A 288 GLN
A 296 ASN
B 296 ASN
D 276 GLN
D 296 ASN

Total number of N/Q/H flips: 5

-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8832
moved from start:          0.1304

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.017   3272  Z= 0.136
  Angle     :  0.576   8.008   4368  Z= 0.287
  Chirality :  0.051   0.140    496
  Planarity :  0.003   0.024    556
  Dihedral  :  5.633  18.253    436
  Min Nonbonded Distance : 2.618

Molprobity Statistics.
  All-atom Clashscore : 2.57
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  5.48 %
    Favored  : 94.52 %
  Rotamer:
    Outliers :  1.61 %
    Allowed  :  9.68 %
    Favored  : 88.71 %
  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: -2.44 (0.33), residues: 420
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -1.85 (0.25), residues: 420

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.001   0.000   HIS C 330 
 PHE   0.003   0.001   PHE A 346 
 TYR   0.004   0.001   TYR B 310 
 ARG   0.003   0.001   ARG D 349 

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

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

  840 Ramachandran restraints generated.
    420 Oldfield, 0 Emsley, 420 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  840 Ramachandran restraints generated.
    420 Oldfield, 0 Emsley, 420 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  91 residues out of total 372 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 6
    poor density    : 85
  time to evaluate  : 0.424 
Fit side-chains
REVERT: A  285 SER cc_start: 0.8462 (p) cc_final: 0.8148 (p)
REVERT: B  356 SER cc_start: 0.9167 (p) cc_final: 0.8958 (p)
REVERT: C  285 SER cc_start: 0.8558 (p) cc_final: 0.8333 (p)
REVERT: C  286 ASN cc_start: 0.8540 (t0) cc_final: 0.8282 (t0)
REVERT: D  379 ARG cc_start: 0.7534 (mtt180) cc_final: 0.7314 (mtt90)
  outliers start: 6
  outliers final: 2
  residues processed: 86
  average time/residue: 1.1543
  time to fit residues: 102.3494
Evaluate side-chains
  84 residues out of total 372 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 2
    poor density    : 82
  time to evaluate  : 0.421 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  316 SER
Chi-restraints excluded: chain B residue  316 SER
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 40
   random chunks:
   chunk 30 optimal weight:    5.9990
   chunk 24 optimal weight:    7.9990
   chunk 10 optimal weight:    0.9980
   chunk 36 optimal weight:    7.9990
   chunk 39 optimal weight:    1.9990
   chunk 32 optimal weight:    1.9990
   chunk 12 optimal weight:    0.9980
   chunk 29 optimal weight:    7.9990
   chunk 35 optimal weight:    2.9990
   chunk 27 optimal weight:    5.9990
   chunk 18 optimal weight:    9.9990
   overall best weight:    1.7986

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

Flipped N/Q/H residues before XYZ refinement:
A 286 ASN
B 276 GLN
B 359 ASN
D 276 GLN
D 359 ASN

Total number of N/Q/H flips: 5

-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8867
moved from start:          0.1559

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.024   3272  Z= 0.215
  Angle     :  0.595   7.248   4368  Z= 0.305
  Chirality :  0.052   0.139    496
  Planarity :  0.002   0.020    556
  Dihedral  :  5.431  17.920    436
  Min Nonbonded Distance : 2.607

Molprobity Statistics.
  All-atom Clashscore : 3.02
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  5.48 %
    Favored  : 94.52 %
  Rotamer:
    Outliers :  1.34 %
    Allowed  : 11.56 %
    Favored  : 87.10 %
  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: -2.36 (0.33), residues: 420
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -1.79 (0.25), residues: 420

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.002   0.001   HIS C 330 
 PHE   0.004   0.001   PHE A 378 
 TYR   0.002   0.001   TYR B 310 
 ARG   0.006   0.001   ARG B 349 

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

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

  840 Ramachandran restraints generated.
    420 Oldfield, 0 Emsley, 420 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  840 Ramachandran restraints generated.
    420 Oldfield, 0 Emsley, 420 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  86 residues out of total 372 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 81
  time to evaluate  : 0.408 
Fit side-chains
REVERT: B  379 ARG cc_start: 0.7742 (OUTLIER) cc_final: 0.6948 (mpp80)
REVERT: C  349 ARG cc_start: 0.8643 (mtt90) cc_final: 0.7081 (mmp-170)
REVERT: D  379 ARG cc_start: 0.7692 (mtt180) cc_final: 0.7190 (mtm180)
  outliers start: 5
  outliers final: 4
  residues processed: 83
  average time/residue: 1.1408
  time to fit residues: 97.4853
Evaluate side-chains
  83 residues out of total 372 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 78
  time to evaluate  : 0.405 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  316 SER
Chi-restraints excluded: chain B residue  316 SER
Chi-restraints excluded: chain B residue  352 SER
Chi-restraints excluded: chain B residue  379 ARG
Chi-restraints excluded: chain C residue  282 LEU
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 40
   random chunks:
   chunk 4 optimal weight:    9.9990
   chunk 17 optimal weight:    7.9990
   chunk 24 optimal weight:    4.9990
   chunk 36 optimal weight:    0.8980
   chunk 38 optimal weight:    6.9990
   chunk 19 optimal weight:    8.9990
   chunk 34 optimal weight:   10.0000
   chunk 10 optimal weight:    5.9990
   chunk 32 optimal weight:    2.9990
   chunk 21 optimal weight:    8.9990
   chunk 0 optimal weight:    0.8980
   overall best weight:    3.1586

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

Flipped N/Q/H residues before XYZ refinement:
A 288 GLN
A 359 ASN
B 276 GLN
C 286 ASN
C 288 GLN
D 359 ASN

Total number of N/Q/H flips: 6

-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8891
moved from start:          0.1742

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.035   3272  Z= 0.354
  Angle     :  0.674   7.621   4368  Z= 0.349
  Chirality :  0.053   0.139    496
  Planarity :  0.003   0.022    556
  Dihedral  :  5.595  18.666    436
  Min Nonbonded Distance : 2.585

Molprobity Statistics.
  All-atom Clashscore : 3.02
  Ramachandran Plot:
    Outliers :  0.48 %
    Allowed  :  5.00 %
    Favored  : 94.52 %
  Rotamer:
    Outliers :  1.61 %
    Allowed  : 11.56 %
    Favored  : 86.83 %
  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: -2.39 (0.33), residues: 420
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -1.81 (0.25), residues: 420

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.003   0.001   HIS A 299 
 PHE   0.007   0.001   PHE C 378 
 TYR   0.003   0.001   TYR D 310 
 ARG   0.005   0.001   ARG B 349 

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

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

  840 Ramachandran restraints generated.
    420 Oldfield, 0 Emsley, 420 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  840 Ramachandran restraints generated.
    420 Oldfield, 0 Emsley, 420 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  86 residues out of total 372 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 6
    poor density    : 80
  time to evaluate  : 0.441 
Fit side-chains
REVERT: B  379 ARG cc_start: 0.7813 (OUTLIER) cc_final: 0.7286 (mpp80)
REVERT: C  349 ARG cc_start: 0.8612 (mtt90) cc_final: 0.7050 (mmp-170)
REVERT: D  379 ARG cc_start: 0.7727 (mtt180) cc_final: 0.7334 (mtt90)
  outliers start: 6
  outliers final: 3
  residues processed: 82
  average time/residue: 1.1753
  time to fit residues: 99.2258
Evaluate side-chains
  81 residues out of total 372 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 77
  time to evaluate  : 0.447 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  316 SER
Chi-restraints excluded: chain B residue  316 SER
Chi-restraints excluded: chain B residue  379 ARG
Chi-restraints excluded: chain D residue  342 GLU
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 40
   random chunks:
   chunk 28 optimal weight:    2.9990
   chunk 15 optimal weight:    5.9990
   chunk 32 optimal weight:    1.9990
   chunk 26 optimal weight:    4.9990
   chunk 0 optimal weight:   10.0000
   chunk 19 optimal weight:    7.9990
   chunk 34 optimal weight:    5.9990
   chunk 9 optimal weight:    0.8980
   chunk 13 optimal weight:    3.9990
   chunk 7 optimal weight:    5.9990
   chunk 22 optimal weight:    6.9990
   overall best weight:    2.9788

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

Flipped N/Q/H residues before XYZ refinement:
A 286 ASN
B 276 GLN
B 296 ASN
C 276 GLN
** C 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 4

-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8892
moved from start:          0.1728

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.034   3272  Z= 0.337
  Angle     :  0.657   7.930   4368  Z= 0.344
  Chirality :  0.053   0.143    496
  Planarity :  0.003   0.022    556
  Dihedral  :  5.601  18.637    436
  Min Nonbonded Distance : 2.539

Molprobity Statistics.
  All-atom Clashscore : 3.32
  Ramachandran Plot:
    Outliers :  0.95 %
    Allowed  :  3.81 %
    Favored  : 95.24 %
  Rotamer:
    Outliers :  1.08 %
    Allowed  : 11.83 %
    Favored  : 87.10 %
  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: -2.39 (0.33), residues: 420
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -1.81 (0.25), residues: 420

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.002   0.001   HIS C 330 
 PHE   0.008   0.001   PHE C 378 
 TYR   0.003   0.001   TYR D 310 
 ARG   0.006   0.001   ARG B 349 

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

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

  840 Ramachandran restraints generated.
    420 Oldfield, 0 Emsley, 420 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  840 Ramachandran restraints generated.
    420 Oldfield, 0 Emsley, 420 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  83 residues out of total 372 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 79
  time to evaluate  : 0.420 
Fit side-chains
REVERT: C  349 ARG cc_start: 0.8658 (mtt90) cc_final: 0.6934 (mmp-170)
  outliers start: 4
  outliers final: 4
  residues processed: 81
  average time/residue: 1.1698
  time to fit residues: 97.4344
Evaluate side-chains
  81 residues out of total 372 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 77
  time to evaluate  : 0.419 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  316 SER
Chi-restraints excluded: chain B residue  316 SER
Chi-restraints excluded: chain B residue  379 ARG
Chi-restraints excluded: chain D residue  342 GLU
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 40
   random chunks:
   chunk 9 optimal weight:    8.9990
   chunk 38 optimal weight:    7.9990
   chunk 32 optimal weight:    0.9980
   chunk 17 optimal weight:    6.9990
   chunk 3 optimal weight:    5.9990
   chunk 12 optimal weight:    2.9990
   chunk 20 optimal weight:    2.9990
   chunk 37 optimal weight:    2.9990
   chunk 4 optimal weight:    2.9990
   chunk 22 optimal weight:    7.9990
   chunk 28 optimal weight:    0.0770
   overall best weight:    2.0144

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

Flipped N/Q/H residues before XYZ refinement:
A 276 GLN
B 276 GLN
C 276 GLN
C 288 GLN

Total number of N/Q/H flips: 4

-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8880
moved from start:          0.1898

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.027   3272  Z= 0.243
  Angle     :  0.625  11.734   4368  Z= 0.320
  Chirality :  0.052   0.144    496
  Planarity :  0.002   0.021    556
  Dihedral  :  5.526  18.988    436
  Min Nonbonded Distance : 2.619

Molprobity Statistics.
  All-atom Clashscore : 2.26
  Ramachandran Plot:
    Outliers :  0.95 %
    Allowed  :  4.52 %
    Favored  : 94.52 %
  Rotamer:
    Outliers :  1.08 %
    Allowed  : 11.83 %
    Favored  : 87.10 %
  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: -2.38 (0.33), residues: 420
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -1.81 (0.25), residues: 420

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.002   0.001   HIS D 374 
 PHE   0.007   0.001   PHE C 378 
 TYR   0.002   0.001   TYR B 310 
 ARG   0.006   0.001   ARG B 349 

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

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

  840 Ramachandran restraints generated.
    420 Oldfield, 0 Emsley, 420 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  840 Ramachandran restraints generated.
    420 Oldfield, 0 Emsley, 420 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  83 residues out of total 372 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 79
  time to evaluate  : 0.403 
Fit side-chains
REVERT: B  379 ARG cc_start: 0.7749 (OUTLIER) cc_final: 0.7360 (mpp80)
REVERT: C  349 ARG cc_start: 0.8690 (mtt90) cc_final: 0.7030 (mmp-170)
  outliers start: 4
  outliers final: 2
  residues processed: 80
  average time/residue: 1.1294
  time to fit residues: 92.9348
Evaluate side-chains
  79 residues out of total 372 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 3
    poor density    : 76
  time to evaluate  : 0.447 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain B residue  316 SER
Chi-restraints excluded: chain B residue  379 ARG
Chi-restraints excluded: chain D residue  342 GLU
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 40
   random chunks:
   chunk 21 optimal weight:    2.9990
   chunk 32 optimal weight:    0.7980
   chunk 38 optimal weight:    6.9990
   chunk 24 optimal weight:    6.9990
   chunk 23 optimal weight:    7.9990
   chunk 17 optimal weight:    6.9990
   chunk 15 optimal weight:    9.9990
   chunk 11 optimal weight:    2.9990
   chunk 7 optimal weight:    0.9990
   chunk 26 optimal weight:    0.7980
   chunk 19 optimal weight:    2.9990
   overall best weight:    1.7186

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

Flipped N/Q/H residues before XYZ refinement:
A 286 ASN
** B 276 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** C 276 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** C 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8876
moved from start:          0.1915

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.025   3272  Z= 0.219
  Angle     :  0.606   9.151   4368  Z= 0.313
  Chirality :  0.052   0.143    496
  Planarity :  0.002   0.022    556
  Dihedral  :  5.482  21.314    436
  Min Nonbonded Distance : 2.542

Molprobity Statistics.
  All-atom Clashscore : 3.02
  Ramachandran Plot:
    Outliers :  0.95 %
    Allowed  :  3.57 %
    Favored  : 95.48 %
  Rotamer:
    Outliers :  1.34 %
    Allowed  : 12.37 %
    Favored  : 86.29 %
  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: -2.38 (0.33), residues: 420
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -1.81 (0.25), residues: 420

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.001   0.000   HIS D 374 
 PHE   0.006   0.001   PHE C 378 
 TYR   0.003   0.001   TYR B 310 
 ARG   0.005   0.001   ARG B 349 

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

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

  840 Ramachandran restraints generated.
    420 Oldfield, 0 Emsley, 420 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  840 Ramachandran restraints generated.
    420 Oldfield, 0 Emsley, 420 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  79 residues out of total 372 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 74
  time to evaluate  : 0.424 
Fit side-chains
REVERT: B  379 ARG cc_start: 0.7766 (OUTLIER) cc_final: 0.6938 (mpp80)
REVERT: C  349 ARG cc_start: 0.8697 (mtt90) cc_final: 0.7035 (mmp-170)
  outliers start: 5
  outliers final: 3
  residues processed: 77
  average time/residue: 1.1923
  time to fit residues: 94.4425
Evaluate side-chains
  77 residues out of total 372 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 73
  time to evaluate  : 0.413 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  316 SER
Chi-restraints excluded: chain B residue  316 SER
Chi-restraints excluded: chain B residue  379 ARG
Chi-restraints excluded: chain D residue  342 GLU
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 40
   random chunks:
   chunk 3 optimal weight:    7.9990
   chunk 30 optimal weight:    4.9990
   chunk 35 optimal weight:    6.9990
   chunk 36 optimal weight:    0.9990
   chunk 33 optimal weight:    1.9990
   chunk 21 optimal weight:   10.0000
   chunk 15 optimal weight:    1.9990
   chunk 28 optimal weight:    0.9980
   chunk 11 optimal weight:    0.6980
   chunk 32 optimal weight:    0.6980
   chunk 23 optimal weight:    1.9990
   overall best weight:    1.0784

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

Flipped N/Q/H residues before XYZ refinement:
A 276 GLN
B 276 GLN
C 276 GLN
** C 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8857
moved from start:          0.2042

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.019   3272  Z= 0.158
  Angle     :  0.572   9.484   4368  Z= 0.290
  Chirality :  0.052   0.143    496
  Planarity :  0.002   0.021    556
  Dihedral  :  5.390  22.691    436
  Min Nonbonded Distance : 2.543

Molprobity Statistics.
  All-atom Clashscore : 2.42
  Ramachandran Plot:
    Outliers :  0.95 %
    Allowed  :  3.81 %
    Favored  : 95.24 %
  Rotamer:
    Outliers :  1.34 %
    Allowed  : 12.90 %
    Favored  : 85.75 %
  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: -2.40 (0.33), residues: 420
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -1.82 (0.25), residues: 420

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.001   0.000   HIS D 374 
 PHE   0.004   0.001   PHE A 378 
 TYR   0.002   0.001   TYR B 310 
 ARG   0.008   0.001   ARG D 349 

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

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

  840 Ramachandran restraints generated.
    420 Oldfield, 0 Emsley, 420 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  840 Ramachandran restraints generated.
    420 Oldfield, 0 Emsley, 420 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  81 residues out of total 372 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 76
  time to evaluate  : 0.389 
Fit side-chains
REVERT: A  352 SER cc_start: 0.8878 (t) cc_final: 0.8642 (p)
REVERT: B  379 ARG cc_start: 0.7711 (OUTLIER) cc_final: 0.7435 (mtt90)
REVERT: C  349 ARG cc_start: 0.8711 (mtt90) cc_final: 0.7074 (mmp-170)
REVERT: D  379 ARG cc_start: 0.7740 (mtt90) cc_final: 0.6853 (mtm180)
  outliers start: 5
  outliers final: 1
  residues processed: 79
  average time/residue: 1.2144
  time to fit residues: 98.6337
Evaluate side-chains
  76 residues out of total 372 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 2
    poor density    : 74
  time to evaluate  : 0.428 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  316 SER
Chi-restraints excluded: chain B residue  379 ARG
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 40
   random chunks:
   chunk 37 optimal weight:    6.9990
   chunk 23 optimal weight:    8.9990
   chunk 18 optimal weight:    9.9990
   chunk 26 optimal weight:    6.9990
   chunk 39 optimal weight:    0.0980
   chunk 36 optimal weight:    4.9990
   chunk 31 optimal weight:    3.9990
   chunk 3 optimal weight:    0.8980
   chunk 24 optimal weight:    7.9990
   chunk 19 optimal weight:    0.7980
   chunk 25 optimal weight:   10.0000
   overall best weight:    2.1584

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

Flipped N/Q/H residues before XYZ refinement:
A 276 GLN
B 276 GLN
B 288 GLN
C 288 GLN

Total number of N/Q/H flips: 4

-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8879
moved from start:          0.1936

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.029   3272  Z= 0.259
  Angle     :  0.654  11.765   4368  Z= 0.332
  Chirality :  0.052   0.149    496
  Planarity :  0.002   0.021    556
  Dihedral  :  5.459  22.547    436
  Min Nonbonded Distance : 2.498

Molprobity Statistics.
  All-atom Clashscore : 2.42
  Ramachandran Plot:
    Outliers :  0.95 %
    Allowed  :  3.33 %
    Favored  : 95.71 %
  Rotamer:
    Outliers :  1.34 %
    Allowed  : 14.78 %
    Favored  : 83.87 %
  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: -2.37 (0.33), residues: 420
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -1.79 (0.26), residues: 420

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.002   0.001   HIS D 374 
 PHE   0.007   0.001   PHE C 378 
 TYR   0.003   0.001   TYR B 310 
 ARG   0.007   0.001   ARG D 349 

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

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

  840 Ramachandran restraints generated.
    420 Oldfield, 0 Emsley, 420 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  840 Ramachandran restraints generated.
    420 Oldfield, 0 Emsley, 420 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  79 residues out of total 372 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 74
  time to evaluate  : 0.396 
Fit side-chains
   revert: symmetry clash
REVERT: B  379 ARG cc_start: 0.7756 (OUTLIER) cc_final: 0.6972 (mpp80)
REVERT: C  349 ARG cc_start: 0.8714 (mtt90) cc_final: 0.7047 (mmp-170)
  outliers start: 5
  outliers final: 1
  residues processed: 75
  average time/residue: 1.2638
  time to fit residues: 97.4300
Evaluate side-chains
  75 residues out of total 372 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 2
    poor density    : 73
  time to evaluate  : 0.456 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  316 SER
Chi-restraints excluded: chain B residue  379 ARG
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 40
   random chunks:
   chunk 33 optimal weight:    0.3980
   chunk 9 optimal weight:    0.9990
   chunk 29 optimal weight:    0.7980
   chunk 4 optimal weight:   10.0000
   chunk 8 optimal weight:   10.0000
   chunk 31 optimal weight:    0.0060
   chunk 13 optimal weight:    4.9990
   chunk 32 optimal weight:    0.9980
   chunk 5 optimal weight:    9.9990
   chunk 27 optimal weight:    2.9990
   chunk 1 optimal weight:    0.9980
   overall best weight:    0.6396

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

Flipped N/Q/H residues before XYZ refinement:
A 276 GLN
B 276 GLN
** C 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8846
moved from start:          0.2126

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.024   3272  Z= 0.138
  Angle     :  0.589  11.570   4368  Z= 0.293
  Chirality :  0.052   0.142    496
  Planarity :  0.002   0.020    556
  Dihedral  :  5.406  24.222    436
  Min Nonbonded Distance : 2.491

Molprobity Statistics.
  All-atom Clashscore : 2.57
  Ramachandran Plot:
    Outliers :  0.95 %
    Allowed  :  3.81 %
    Favored  : 95.24 %
  Rotamer:
    Outliers :  0.81 %
    Allowed  : 15.59 %
    Favored  : 83.60 %
  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: -2.39 (0.34), residues: 420
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -1.82 (0.26), residues: 420

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.001   0.000   HIS D 374 
 PHE   0.004   0.001   PHE A 378 
 TYR   0.002   0.000   TYR B 310 
 ARG   0.008   0.001   ARG D 349 

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

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

  840 Ramachandran restraints generated.
    420 Oldfield, 0 Emsley, 420 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  840 Ramachandran restraints generated.
    420 Oldfield, 0 Emsley, 420 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  74 residues out of total 372 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 3
    poor density    : 71
  time to evaluate  : 0.425 
Fit side-chains
REVERT: B  379 ARG cc_start: 0.7712 (OUTLIER) cc_final: 0.7445 (mtt90)
REVERT: C  349 ARG cc_start: 0.8729 (mtt90) cc_final: 0.7074 (mmp-170)
REVERT: D  379 ARG cc_start: 0.7732 (mtt90) cc_final: 0.6826 (mtm180)
  outliers start: 3
  outliers final: 1
  residues processed: 73
  average time/residue: 1.2687
  time to fit residues: 95.2817
Evaluate side-chains
  73 residues out of total 372 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 2
    poor density    : 71
  time to evaluate  : 0.432 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  316 SER
Chi-restraints excluded: chain B residue  379 ARG
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 40
   random chunks:
   chunk 22 optimal weight:    8.9990
   chunk 36 optimal weight:   10.0000
   chunk 21 optimal weight:    5.9990
   chunk 27 optimal weight:    2.9990
   chunk 1 optimal weight:    0.8980
   chunk 25 optimal weight:    5.9990
   chunk 24 optimal weight:    4.9990
   chunk 23 optimal weight:    4.9990
   chunk 15 optimal weight:   10.0000
   chunk 14 optimal weight:    0.8980
   chunk 39 optimal weight:    1.9990
   overall best weight:    2.3586

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

Flipped N/Q/H residues before XYZ refinement:
A 288 GLN
** B 276 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** C 288 GLN ** 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 = 0.3723 r_free = 0.3723 target = 0.114551 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 38)----------------|
| r_work = 0.3436 r_free = 0.3436 target = 0.095223 restraints weight = 3392.796|
|-----------------------------------------------------------------------------|
r_work (start): 0.3435 rms_B_bonded: 1.40
r_work: 0.3296 rms_B_bonded: 1.84 restraints_weight: 0.5000
r_work: 0.3193 rms_B_bonded: 3.03 restraints_weight: 0.2500
r_work (final): 0.3193
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8873
moved from start:          0.1997

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.032   3272  Z= 0.285
  Angle     :  0.669  11.155   4368  Z= 0.338
  Chirality :  0.053   0.148    496
  Planarity :  0.003   0.027    556
  Dihedral  :  5.544  22.705    436
  Min Nonbonded Distance : 2.496

Molprobity Statistics.
  All-atom Clashscore : 3.02
  Ramachandran Plot:
    Outliers :  0.95 %
    Allowed  :  3.57 %
    Favored  : 95.48 %
  Rotamer:
    Outliers :  0.81 %
    Allowed  : 15.59 %
    Favored  : 83.60 %
  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: -2.36 (0.33), residues: 420
  helix:  None (None), residues: 0
  sheet:  None (None), residues: 0
  loop : -1.79 (0.26), residues: 420

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.002   0.001   HIS D 374 
 PHE   0.008   0.001   PHE C 378 
 TYR   0.003   0.001   TYR B 310 
 ARG   0.012   0.001   ARG D 349 
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 2241.03 seconds
wall clock time: 41 minutes 1.14 seconds (2461.14 seconds total)