Starting phenix.real_space_refine
on Wed Feb 12 18:44:47 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/8gs4_34220/02_2025/8gs4_34220.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/8gs4_34220/02_2025/8gs4_34220.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=3.5
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/cci-nas-00/data/ceres_data/8gs4_34220/02_2025/8gs4_34220.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/8gs4_34220/02_2025/8gs4_34220.map"
    model {
      file = "/net/cci-nas-00/data/ceres_data/8gs4_34220/02_2025/8gs4_34220.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/8gs4_34220/02_2025/8gs4_34220.cif"
  }
  resolution = 3.5
  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=   0.001 sd=   0.085
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      36      5.16       5
     C    5288      2.51       5
     N    1412      2.21       5
     O    1514      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 14 residue(s): 0.03s

  Monomer Library directory:
    "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib"
  Total number of atoms: 8250
  Number of models: 1
  Model: ""
    Number of chains: 1
    Chain: "A"
      Number of atoms: 4125
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 525, 4125
          Classifications: {'peptide': 525}
          Link IDs: {'PTRANS': 34, 'TRANS': 490}
          Chain breaks: 3
  Restraints were copied for chains:
    B
  Time building chain proxies: 7.16, per 1000 atoms: 0.87
  Number of scatterers: 8250
  At special positions: 0
  Unit cell: (65.32, 153.64, 81.88, 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      36     16.00
     O    1514      8.00
     N    1412      7.00
     C    5288      6.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: pdb=" SG  CYS A 106 " - pdb=" SG  CYS A 141 " distance=2.03
    Simple disulfide: pdb=" SG  CYS A 317 " - pdb=" SG  CYS A 328 " distance=2.03
    Simple disulfide: pdb=" SG  CYS A 487 " - pdb=" SG  CYS A 521 " distance=2.03

  Automatic linking
    Parameters for automatic linking
      Linking & cutoffs
        Metal                : Auto  - 3.00
        Amino acid           : True  - 1.90
        Carbohydrate         : True  - 1.99
        Ligands              : True  - 1.99
        Small molecules      : False - 1.98
        Amino acid - RNA/DNA : False
      
  Number of custom bonds: simple=0, symmetry=0
  Time building additional restraints: 1.86
  Conformation dependent library (CDL) restraints added in 1.3 seconds
  

  2068 Ramachandran restraints generated.
    1034 Oldfield, 0 Emsley, 1034 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  1932

  Finding SS restraints...
    Secondary structure from input PDB file:
      44 helices and 12 sheets defined
      34.1% alpha, 7.4% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 0.86
  Creating SS restraints...
    Processing helix  chain 'A' and resid 120 through 126
      removed outlier: 3.564A  pdb=" N   THR A 124 " --> pdb=" O   PRO A 120 " (cutoff:3.500A)
      removed outlier: 3.585A  pdb=" N   ASN A 126 " --> pdb=" O   TRP A 122 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 126 through 132
      removed outlier: 3.716A  pdb=" N   THR A 132 " --> pdb=" O   GLU A 128 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 193 through 197
      removed outlier: 3.859A  pdb=" N   ASP A 197 " --> pdb=" O   ASN A 194 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 199 through 205
      removed outlier: 3.981A  pdb=" N   GLY A 205 " --> pdb=" O   LEU A 201 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 217 through 221
      removed outlier: 3.893A  pdb=" N   GLY A 220 " --> pdb=" O   GLY A 217 " (cutoff:3.500A)
      removed outlier: 4.247A  pdb=" N   PHE A 221 " --> pdb=" O   VAL A 218 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'A' and resid 217 through 221'
    Processing helix  chain 'A' and resid 232 through 248
      removed outlier: 3.598A  pdb=" N   LEU A 236 " --> pdb=" O   ASN A 232 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 265 through 267
      No H-bonds generated for 'chain 'A' and resid 265 through 267'
    Processing helix  chain 'A' and resid 268 through 273
      removed outlier: 3.799A  pdb=" N   ASN A 272 " --> pdb=" O   ALA A 268 " (cutoff:3.500A)
      removed outlier: 3.596A  pdb=" N   LEU A 273 " --> pdb=" O   SER A 269 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'A' and resid 268 through 273'
    Processing helix  chain 'A' and resid 303 through 309
      removed outlier: 3.759A  pdb=" N   TYR A 307 " --> pdb=" O   GLN A 303 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 325 through 330
    Processing helix  chain 'A' and resid 363 through 368
    Processing helix  chain 'A' and resid 405 through 417
      removed outlier: 4.100A  pdb=" N   VAL A 410 " --> pdb=" O   PHE A 406 " (cutoff:3.500A)
      removed outlier: 4.456A  pdb=" N   SER A 411 " --> pdb=" O   ASP A 407 " (cutoff:3.500A)
      removed outlier: 3.774A  pdb=" N   ASN A 412 " --> pdb=" O   PHE A 408 " (cutoff:3.500A)
      removed outlier: 4.501A  pdb=" N   VAL A 414 " --> pdb=" O   VAL A 410 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 423 through 435
      removed outlier: 4.596A  pdb=" N   LEU A 427 " --> pdb=" O   GLY A 423 " (cutoff:3.500A)
      removed outlier: 4.301A  pdb=" N   GLU A 429 " --> pdb=" O   ASP A 425 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 437 through 441
      removed outlier: 4.163A  pdb=" N   ARG A 441 " --> pdb=" O   TRP A 438 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 450 through 453
    Processing helix  chain 'A' and resid 454 through 460
      removed outlier: 3.923A  pdb=" N   HIS A 458 " --> pdb=" O   LEU A 454 " (cutoff:3.500A)
      removed outlier: 3.810A  pdb=" N   GLN A 459 " --> pdb=" O   PHE A 455 " (cutoff:3.500A)
      removed outlier: 3.574A  pdb=" N   TRP A 460 " --> pdb=" O   THR A 456 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'A' and resid 454 through 460'
    Processing helix  chain 'A' and resid 463 through 474
      removed outlier: 3.536A  pdb=" N   LEU A 470 " --> pdb=" O   ALA A 466 " (cutoff:3.500A)
      removed outlier: 4.046A  pdb=" N   TYR A 474 " --> pdb=" O   LEU A 470 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 503 through 509
    Processing helix  chain 'A' and resid 510 through 514
      removed outlier: 3.635A  pdb=" N   VAL A 513 " --> pdb=" O   VAL A 510 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 526 through 545
      removed outlier: 4.160A  pdb=" N   LEU A 530 " --> pdb=" O   ASN A 526 " (cutoff:3.500A)
      removed outlier: 3.669A  pdb=" N   SER A 531 " --> pdb=" O   ASP A 527 " (cutoff:3.500A)
      removed outlier: 3.904A  pdb=" N   ALA A 532 " --> pdb=" O   VAL A 528 " (cutoff:3.500A)
      removed outlier: 3.705A  pdb=" N   VAL A 533 " --> pdb=" O   MET A 529 " (cutoff:3.500A)
      removed outlier: 3.887A  pdb=" N   TRP A 538 " --> pdb=" O   VAL A 534 " (cutoff:3.500A)
      removed outlier: 3.884A  pdb=" N   THR A 539 " --> pdb=" O   MET A 535 " (cutoff:3.500A)
      removed outlier: 4.231A  pdb=" N   ALA A 542 " --> pdb=" O   TRP A 538 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 594 through 604
      removed outlier: 3.628A  pdb=" N   LEU A 604 " --> pdb=" O   PHE A 600 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 604 through 609
      removed outlier: 3.971A  pdb=" N   LEU A 608 " --> pdb=" O   LEU A 604 " (cutoff:3.500A)
      removed outlier: 3.859A  pdb=" N   HIS A 609 " --> pdb=" O   VAL A 605 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'A' and resid 604 through 609'
    Processing helix  chain 'B' and resid 120 through 126
      removed outlier: 3.564A  pdb=" N   THR B 124 " --> pdb=" O   PRO B 120 " (cutoff:3.500A)
      removed outlier: 3.586A  pdb=" N   ASN B 126 " --> pdb=" O   TRP B 122 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 126 through 132
      removed outlier: 3.716A  pdb=" N   THR B 132 " --> pdb=" O   GLU B 128 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 193 through 197
      removed outlier: 3.859A  pdb=" N   ASP B 197 " --> pdb=" O   ASN B 194 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 199 through 205
      removed outlier: 3.981A  pdb=" N   GLY B 205 " --> pdb=" O   LEU B 201 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 217 through 221
      removed outlier: 3.892A  pdb=" N   GLY B 220 " --> pdb=" O   GLY B 217 " (cutoff:3.500A)
      removed outlier: 4.247A  pdb=" N   PHE B 221 " --> pdb=" O   VAL B 218 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'B' and resid 217 through 221'
    Processing helix  chain 'B' and resid 232 through 248
      removed outlier: 3.599A  pdb=" N   LEU B 236 " --> pdb=" O   ASN B 232 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 265 through 267
      No H-bonds generated for 'chain 'B' and resid 265 through 267'
    Processing helix  chain 'B' and resid 268 through 273
      removed outlier: 3.799A  pdb=" N   ASN B 272 " --> pdb=" O   ALA B 268 " (cutoff:3.500A)
      removed outlier: 3.596A  pdb=" N   LEU B 273 " --> pdb=" O   SER B 269 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'B' and resid 268 through 273'
    Processing helix  chain 'B' and resid 303 through 309
      removed outlier: 3.758A  pdb=" N   TYR B 307 " --> pdb=" O   GLN B 303 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 325 through 330
    Processing helix  chain 'B' and resid 363 through 368
      removed outlier: 3.504A  pdb=" N   MET B 368 " --> pdb=" O   PRO B 364 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 405 through 417
      removed outlier: 4.091A  pdb=" N   VAL B 410 " --> pdb=" O   PHE B 406 " (cutoff:3.500A)
      removed outlier: 4.450A  pdb=" N   SER B 411 " --> pdb=" O   ASP B 407 " (cutoff:3.500A)
      removed outlier: 3.774A  pdb=" N   ASN B 412 " --> pdb=" O   PHE B 408 " (cutoff:3.500A)
      removed outlier: 4.502A  pdb=" N   VAL B 414 " --> pdb=" O   VAL B 410 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 423 through 435
      removed outlier: 4.596A  pdb=" N   LEU B 427 " --> pdb=" O   GLY B 423 " (cutoff:3.500A)
      removed outlier: 4.300A  pdb=" N   GLU B 429 " --> pdb=" O   ASP B 425 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 437 through 441
      removed outlier: 4.163A  pdb=" N   ARG B 441 " --> pdb=" O   TRP B 438 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 450 through 453
    Processing helix  chain 'B' and resid 454 through 460
      removed outlier: 3.924A  pdb=" N   HIS B 458 " --> pdb=" O   LEU B 454 " (cutoff:3.500A)
      removed outlier: 3.810A  pdb=" N   GLN B 459 " --> pdb=" O   PHE B 455 " (cutoff:3.500A)
      removed outlier: 3.573A  pdb=" N   TRP B 460 " --> pdb=" O   THR B 456 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'B' and resid 454 through 460'
    Processing helix  chain 'B' and resid 463 through 474
      removed outlier: 3.534A  pdb=" N   LEU B 470 " --> pdb=" O   ALA B 466 " (cutoff:3.500A)
      removed outlier: 4.048A  pdb=" N   TYR B 474 " --> pdb=" O   LEU B 470 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 503 through 509
    Processing helix  chain 'B' and resid 510 through 514
      removed outlier: 3.636A  pdb=" N   VAL B 513 " --> pdb=" O   VAL B 510 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 526 through 545
      removed outlier: 4.160A  pdb=" N   LEU B 530 " --> pdb=" O   ASN B 526 " (cutoff:3.500A)
      removed outlier: 3.670A  pdb=" N   SER B 531 " --> pdb=" O   ASP B 527 " (cutoff:3.500A)
      removed outlier: 3.904A  pdb=" N   ALA B 532 " --> pdb=" O   VAL B 528 " (cutoff:3.500A)
      removed outlier: 3.705A  pdb=" N   VAL B 533 " --> pdb=" O   MET B 529 " (cutoff:3.500A)
      removed outlier: 3.888A  pdb=" N   TRP B 538 " --> pdb=" O   VAL B 534 " (cutoff:3.500A)
      removed outlier: 3.884A  pdb=" N   THR B 539 " --> pdb=" O   MET B 535 " (cutoff:3.500A)
      removed outlier: 4.232A  pdb=" N   ALA B 542 " --> pdb=" O   TRP B 538 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 594 through 604
      removed outlier: 3.626A  pdb=" N   LEU B 604 " --> pdb=" O   PHE B 600 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 604 through 609
      removed outlier: 3.966A  pdb=" N   LEU B 608 " --> pdb=" O   LEU B 604 " (cutoff:3.500A)
      removed outlier: 3.859A  pdb=" N   HIS B 609 " --> pdb=" O   VAL B 605 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'B' and resid 604 through 609'
    Processing sheet with id=AA1, first strand: chain 'A' and resid 44 through 46
    Processing sheet with id=AA2, first strand: chain 'A' and resid 54 through 57
      removed outlier: 3.720A  pdb=" N   VAL A  66 " --> pdb=" O   ARG A  56 " (cutoff:3.500A)
    Processing sheet with id=AA3, first strand: chain 'A' and resid 72 through 73
    Processing sheet with id=AA4, first strand: chain 'A' and resid 208 through 210
      removed outlier: 4.213A  pdb=" N   ALA A 210 " --> pdb=" O   MET A 180 " (cutoff:3.500A)
      removed outlier: 6.385A  pdb=" N   LYS A 177 " --> pdb=" O   ASP A 255 " (cutoff:3.500A)
      removed outlier: 7.263A  pdb=" N   GLU A 257 " --> pdb=" O   LYS A 177 " (cutoff:3.500A)
      removed outlier: 8.177A  pdb=" N   VAL A 179 " --> pdb=" O   GLU A 257 " (cutoff:3.500A)
      removed outlier: 4.907A  pdb=" N   ILE A 259 " --> pdb=" O   VAL A 179 " (cutoff:3.500A)
      removed outlier: 7.322A  pdb=" N   LEU A 181 " --> pdb=" O   ILE A 259 " (cutoff:3.500A)
    Processing sheet with id=AA5, first strand: chain 'A' and resid 208 through 210
      removed outlier: 4.213A  pdb=" N   ALA A 210 " --> pdb=" O   MET A 180 " (cutoff:3.500A)
      removed outlier: 7.169A  pdb=" N   PHE A 262 " --> pdb=" O   VAL A 179 " (cutoff:3.500A)
      removed outlier: 6.090A  pdb=" N   LEU A 181 " --> pdb=" O   PHE A 262 " (cutoff:3.500A)
    Processing sheet with id=AA6, first strand: chain 'A' and resid 289 through 290
      removed outlier: 8.448A  pdb=" N   PHE A 483 " --> pdb=" O   ILE A 380 " (cutoff:3.500A)
      removed outlier: 7.105A  pdb=" N   VAL A 382 " --> pdb=" O   PHE A 483 " (cutoff:3.500A)
    Processing sheet with id=AA7, first strand: chain 'B' and resid 44 through 46
    Processing sheet with id=AA8, first strand: chain 'B' and resid 54 through 57
      removed outlier: 3.720A  pdb=" N   VAL B  66 " --> pdb=" O   ARG B  56 " (cutoff:3.500A)
    Processing sheet with id=AA9, first strand: chain 'B' and resid 72 through 73
    Processing sheet with id=AB1, first strand: chain 'B' and resid 208 through 210
      removed outlier: 4.213A  pdb=" N   ALA B 210 " --> pdb=" O   MET B 180 " (cutoff:3.500A)
      removed outlier: 6.385A  pdb=" N   LYS B 177 " --> pdb=" O   ASP B 255 " (cutoff:3.500A)
      removed outlier: 7.263A  pdb=" N   GLU B 257 " --> pdb=" O   LYS B 177 " (cutoff:3.500A)
      removed outlier: 8.177A  pdb=" N   VAL B 179 " --> pdb=" O   GLU B 257 " (cutoff:3.500A)
      removed outlier: 4.906A  pdb=" N   ILE B 259 " --> pdb=" O   VAL B 179 " (cutoff:3.500A)
      removed outlier: 7.322A  pdb=" N   LEU B 181 " --> pdb=" O   ILE B 259 " (cutoff:3.500A)
    Processing sheet with id=AB2, first strand: chain 'B' and resid 208 through 210
      removed outlier: 4.213A  pdb=" N   ALA B 210 " --> pdb=" O   MET B 180 " (cutoff:3.500A)
      removed outlier: 7.169A  pdb=" N   PHE B 262 " --> pdb=" O   VAL B 179 " (cutoff:3.500A)
      removed outlier: 6.090A  pdb=" N   LEU B 181 " --> pdb=" O   PHE B 262 " (cutoff:3.500A)
    Processing sheet with id=AB3, first strand: chain 'B' and resid 289 through 290
      removed outlier: 8.448A  pdb=" N   PHE B 483 " --> pdb=" O   ILE B 380 " (cutoff:3.500A)
      removed outlier: 7.105A  pdb=" N   VAL B 382 " --> pdb=" O   PHE B 483 " (cutoff:3.500A)

    157 hydrogen bonds defined for protein.
    411 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: 2.03

  Time building geometry restraints manager: 2.22 seconds

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

  Histogram of bond lengths:
        1.23 -     1.34: 2713
        1.34 -     1.46: 2003
        1.46 -     1.58: 3706
        1.58 -     1.70: 0
        1.70 -     1.82: 58
  Bond restraints: 8480
  Sorted by residual:
  bond pdb=" CG  LEU A 581 "
       pdb=" CD1 LEU A 581 "
    ideal  model  delta    sigma   weight residual
    1.521  1.469  0.052 3.30e-02 9.18e+02 2.46e+00
  bond pdb=" CG  LEU B 581 "
       pdb=" CD1 LEU B 581 "
    ideal  model  delta    sigma   weight residual
    1.521  1.469  0.052 3.30e-02 9.18e+02 2.46e+00
  bond pdb=" C   GLN B 549 "
       pdb=" N   PRO B 550 "
    ideal  model  delta    sigma   weight residual
    1.334  1.363 -0.029 2.34e-02 1.83e+03 1.56e+00
  bond pdb=" C   GLN A 549 "
       pdb=" N   PRO A 550 "
    ideal  model  delta    sigma   weight residual
    1.334  1.363 -0.029 2.34e-02 1.83e+03 1.56e+00
  bond pdb=" CA  ASP A 440 "
       pdb=" CB  ASP A 440 "
    ideal  model  delta    sigma   weight residual
    1.524  1.540 -0.016 1.62e-02 3.81e+03 9.59e-01
  ... (remaining 8475 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     2.03: 11175
        2.03 -     4.07: 319
        4.07 -     6.10: 46
        6.10 -     8.14: 6
        8.14 -    10.17: 6
  Bond angle restraints: 11552
  Sorted by residual:
  angle pdb=" N   VAL B 359 "
        pdb=" CA  VAL B 359 "
        pdb=" C   VAL B 359 "
      ideal   model   delta    sigma   weight residual
     113.53  108.90    4.63 9.80e-01 1.04e+00 2.23e+01
  angle pdb=" N   VAL A 359 "
        pdb=" CA  VAL A 359 "
        pdb=" C   VAL A 359 "
      ideal   model   delta    sigma   weight residual
     113.53  108.90    4.63 9.80e-01 1.04e+00 2.23e+01
  angle pdb=" C   VAL A 461 "
        pdb=" N   ALA A 462 "
        pdb=" CA  ALA A 462 "
      ideal   model   delta    sigma   weight residual
     121.80  112.76    9.04 2.44e+00 1.68e-01 1.37e+01
  angle pdb=" C   VAL B 461 "
        pdb=" N   ALA B 462 "
        pdb=" CA  ALA B 462 "
      ideal   model   delta    sigma   weight residual
     121.80  112.76    9.04 2.44e+00 1.68e-01 1.37e+01
  angle pdb=" C   GLY A 545 "
        pdb=" N   ASP A 546 "
        pdb=" CA  ASP A 546 "
      ideal   model   delta    sigma   weight residual
     120.69  110.52   10.17 2.95e+00 1.15e-01 1.19e+01
  ... (remaining 11547 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    15.56: 4369
       15.56 -    31.11: 494
       31.11 -    46.67: 105
       46.67 -    62.22: 11
       62.22 -    77.78: 4
  Dihedral angle restraints: 4983
    sinusoidal: 1961
      harmonic: 3022
  Sorted by residual:
  dihedral pdb=" CA  ALA A 462 "
           pdb=" C   ALA A 462 "
           pdb=" N   PRO A 463 "
           pdb=" CA  PRO A 463 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  141.19   38.81     0      5.00e+00 4.00e-02 6.02e+01
  dihedral pdb=" CA  ALA B 462 "
           pdb=" C   ALA B 462 "
           pdb=" N   PRO B 463 "
           pdb=" CA  PRO B 463 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  141.19   38.81     0      5.00e+00 4.00e-02 6.02e+01
  dihedral pdb=" CB  CYS A 317 "
           pdb=" SG  CYS A 317 "
           pdb=" SG  CYS A 328 "
           pdb=" CB  CYS A 328 "
      ideal   model   delta sinusoidal    sigma   weight residual
      93.00  153.84  -60.84     1      1.00e+01 1.00e-02 4.92e+01
  ... (remaining 4980 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.031: 637
       0.031 -    0.063: 383
       0.063 -    0.094: 127
       0.094 -    0.126: 74
       0.126 -    0.157: 15
  Chirality restraints: 1236
  Sorted by residual:
  chirality pdb=" CB  THR A 101 "
            pdb=" CA  THR A 101 "
            pdb=" OG1 THR A 101 "
            pdb=" CG2 THR A 101 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.55    2.39    0.16 2.00e-01 2.50e+01 6.15e-01
  chirality pdb=" CB  THR B 101 "
            pdb=" CA  THR B 101 "
            pdb=" OG1 THR B 101 "
            pdb=" CG2 THR B 101 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.55    2.39    0.16 2.00e-01 2.50e+01 6.15e-01
  chirality pdb=" CA  LEU A 581 "
            pdb=" N   LEU A 581 "
            pdb=" C   LEU A 581 "
            pdb=" CB  LEU A 581 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.35    0.16 2.00e-01 2.50e+01 6.14e-01
  ... (remaining 1233 not shown)

  Planarity restraints: 1518
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   ALA A 462 "    0.064 5.00e-02 4.00e+02   9.73e-02 1.51e+01
        pdb=" N   PRO A 463 "   -0.168 5.00e-02 4.00e+02
        pdb=" CA  PRO A 463 "    0.051 5.00e-02 4.00e+02
        pdb=" CD  PRO A 463 "    0.053 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   ALA B 462 "    0.064 5.00e-02 4.00e+02   9.73e-02 1.51e+01
        pdb=" N   PRO B 463 "   -0.168 5.00e-02 4.00e+02
        pdb=" CA  PRO B 463 "    0.051 5.00e-02 4.00e+02
        pdb=" CD  PRO B 463 "    0.053 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CB  TRP B 298 "    0.021 2.00e-02 2.50e+03   2.04e-02 1.04e+01
        pdb=" CG  TRP B 298 "   -0.054 2.00e-02 2.50e+03
        pdb=" CD1 TRP B 298 "    0.028 2.00e-02 2.50e+03
        pdb=" CD2 TRP B 298 "    0.000 2.00e-02 2.50e+03
        pdb=" NE1 TRP B 298 "   -0.003 2.00e-02 2.50e+03
        pdb=" CE2 TRP B 298 "   -0.002 2.00e-02 2.50e+03
        pdb=" CE3 TRP B 298 "    0.003 2.00e-02 2.50e+03
        pdb=" CZ2 TRP B 298 "    0.000 2.00e-02 2.50e+03
        pdb=" CZ3 TRP B 298 "    0.004 2.00e-02 2.50e+03
        pdb=" CH2 TRP B 298 "    0.003 2.00e-02 2.50e+03
  ... (remaining 1515 not shown)

  Histogram of nonbonded interaction distances:
        2.03 -     2.60: 107
        2.60 -     3.18: 7279
        3.18 -     3.75: 11806
        3.75 -     4.33: 16457
        4.33 -     4.90: 27534
  Nonbonded interactions: 63183
  Sorted by model distance:
  nonbonded pdb=" SG  CYS B 317 "
            pdb=" SG  CYS B 328 "
     model   vdw
     2.031 3.760
  nonbonded pdb=" SG  CYS B 487 "
            pdb=" SG  CYS B 521 "
     model   vdw
     2.031 3.760
  nonbonded pdb=" SG  CYS B 106 "
            pdb=" SG  CYS B 141 "
     model   vdw
     2.034 3.760
  nonbonded pdb=" OG  SER A 269 "
            pdb=" OG  SER A 299 "
     model   vdw
     2.251 3.040
  nonbonded pdb=" OG  SER B 269 "
            pdb=" OG  SER B 299 "
     model   vdw
     2.252 3.040
  ... (remaining 63178 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: 0.04
Found NCS groups:
ncs_group {
  reference = chain 'A'
  selection = chain 'B'
}

Set up NCS constraints
  No NCS constraints will be used in refinement.
Set refine NCS operators
Adjust number of macro_cycles
  Number of macro_cycles: 10
Reset NCS operators
Extract rigid body selections
Check and reset occupancies
  Occupancies: min=1.00 max=1.00 mean=1.00
Load rotamer database and sin/cos tables
Set ADP refinement strategy
  ADPs will be refined as 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:             1.820
  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:          0.290
  Check model and map are aligned:         0.060
  Set scattering table:                    0.080
  Process input model:                     23.760
  Find NCS groups from input model:        0.150
  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:2.590
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   28.780
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7431
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      :  0.004   0.052   8480  Z= 0.263
  Angle     :  0.833  10.174  11552  Z= 0.441
  Chirality :  0.048   0.157   1236
  Planarity :  0.007   0.097   1518
  Dihedral  : 13.581  77.781   3042
  Min Nonbonded Distance : 2.031

Molprobity Statistics.
  All-atom Clashscore : 11.71
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  : 13.35 %
    Favored  : 86.65 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  0.23 %
    Favored  : 99.77 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 5.88 %
    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: -4.70 (0.22), residues: 1034
  helix: -3.64 (0.23), residues: 266
  sheet: -3.45 (0.45), residues: 110
  loop : -2.97 (0.21), residues: 658

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.054   0.004   TRP B 298 
 HIS   0.006   0.001   HIS B 582 
 PHE   0.026   0.002   PHE B 262 
 TYR   0.017   0.002   TYR B 580 
 ARG   0.003   0.000   ARG A 447 

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

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

  2068 Ramachandran restraints generated.
    1034 Oldfield, 0 Emsley, 1034 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2068 Ramachandran restraints generated.
    1034 Oldfield, 0 Emsley, 1034 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  114 residues out of total 870 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 114
  time to evaluate  : 0.878 
Fit side-chains
REVERT: A  260 THR cc_start: 0.8752 (m) cc_final: 0.8511 (p)
REVERT: B  260 THR cc_start: 0.8739 (m) cc_final: 0.8499 (p)
  outliers start: 0
  outliers final: 0
  residues processed: 114
  average time/residue: 0.1926
  time to fit residues: 31.1015
Evaluate side-chains
  94 residues out of total 870 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 94
  time to evaluate  : 1.012 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 104
   random chunks:
   chunk 87 optimal weight:    0.2980
   chunk 78 optimal weight:    4.9990
   chunk 43 optimal weight:    2.9990
   chunk 26 optimal weight:    4.9990
   chunk 53 optimal weight:    9.9990
   chunk 42 optimal weight:    1.9990
   chunk 81 optimal weight:    5.9990
   chunk 31 optimal weight:    4.9990
   chunk 49 optimal weight:    5.9990
   chunk 60 optimal weight:    1.9990
   chunk 94 optimal weight:    4.9990
   overall best weight:    2.4588

-------------------------------------------------------------------------------
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 = 0.4220 r_free = 0.4220 target = 0.196031 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 31)----------------|
| r_work = 0.3843 r_free = 0.3843 target = 0.158908 restraints weight = 10778.131|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 24)----------------|
| r_work = 0.3825 r_free = 0.3825 target = 0.158416 restraints weight = 8918.519|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 26)----------------|
| r_work = 0.3840 r_free = 0.3840 target = 0.159955 restraints weight = 8974.990|
|-----------------------------------------------------------------------------|
r_work (final): 0.3843
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7478
moved from start:          0.1174

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.039   8480  Z= 0.343
  Angle     :  0.800   9.311  11552  Z= 0.406
  Chirality :  0.049   0.151   1236
  Planarity :  0.007   0.100   1518
  Dihedral  :  6.757  40.230   1140
  Min Nonbonded Distance : 2.502

Molprobity Statistics.
  All-atom Clashscore : 9.79
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  : 13.93 %
    Favored  : 86.07 %
  Rotamer:
    Outliers :  1.26 %
    Allowed  : 10.00 %
    Favored  : 88.74 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 2.94 %
    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: -4.42 (0.22), residues: 1034
  helix: -3.09 (0.24), residues: 258
  sheet: -3.72 (0.41), residues: 122
  loop : -2.83 (0.22), residues: 654

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.034   0.003   TRP B 298 
 HIS   0.007   0.001   HIS A 458 
 PHE   0.024   0.002   PHE A 262 
 TYR   0.018   0.002   TYR A 214 
 ARG   0.003   0.001   ARG A  83 

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

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

  2068 Ramachandran restraints generated.
    1034 Oldfield, 0 Emsley, 1034 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2068 Ramachandran restraints generated.
    1034 Oldfield, 0 Emsley, 1034 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  114 residues out of total 870 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 11
    poor density    : 103
  time to evaluate  : 0.778 
Fit side-chains
  outliers start: 11
  outliers final: 9
  residues processed: 108
  average time/residue: 0.1765
  time to fit residues: 27.7388
Evaluate side-chains
  108 residues out of total 870 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 9
    poor density    : 99
  time to evaluate  : 1.073 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   46 THR
Chi-restraints excluded: chain A residue  106 CYS
Chi-restraints excluded: chain A residue  264 SER
Chi-restraints excluded: chain A residue  529 MET
Chi-restraints excluded: chain A residue  551 VAL
Chi-restraints excluded: chain B residue   46 THR
Chi-restraints excluded: chain B residue  264 SER
Chi-restraints excluded: chain B residue  529 MET
Chi-restraints excluded: chain B residue  551 VAL
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 104
   random chunks:
   chunk 32 optimal weight:    5.9990
   chunk 34 optimal weight:    8.9990
   chunk 8 optimal weight:    2.9990
   chunk 59 optimal weight:    0.9990
   chunk 87 optimal weight:    0.9990
   chunk 63 optimal weight:    4.9990
   chunk 10 optimal weight:    0.0570
   chunk 25 optimal weight:    0.8980
   chunk 30 optimal weight:    8.9990
   chunk 75 optimal weight:    0.7980
   chunk 43 optimal weight:    0.7980
   overall best weight:    0.7100

-------------------------------------------------------------------------------
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 = 0.4282 r_free = 0.4282 target = 0.202329 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 39)----------------|
| r_work = 0.3918 r_free = 0.3918 target = 0.166266 restraints weight = 10857.309|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 31)----------------|
| r_work = 0.3901 r_free = 0.3901 target = 0.165563 restraints weight = 9431.861|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 27)----------------|
| r_work = 0.3919 r_free = 0.3919 target = 0.167364 restraints weight = 8845.842|
|-----------------------------------------------------------------------------|
r_work (final): 0.3919
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7349
moved from start:          0.1662

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.027   8480  Z= 0.177
  Angle     :  0.655   7.203  11552  Z= 0.331
  Chirality :  0.044   0.134   1236
  Planarity :  0.006   0.085   1518
  Dihedral  :  5.836  38.957   1140
  Min Nonbonded Distance : 2.487

Molprobity Statistics.
  All-atom Clashscore : 8.38
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  : 10.64 %
    Favored  : 89.36 %
  Rotamer:
    Outliers :  2.07 %
    Allowed  : 14.14 %
    Favored  : 83.79 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 2.94 %
    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: -3.88 (0.24), residues: 1034
  helix: -2.53 (0.28), residues: 260
  sheet: -3.05 (0.47), residues: 106
  loop : -2.65 (0.22), residues: 668

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.011   0.001   TRP B 298 
 HIS   0.003   0.001   HIS B 609 
 PHE   0.012   0.001   PHE B 483 
 TYR   0.010   0.001   TYR B 481 
 ARG   0.002   0.000   ARG A  83 

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

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

  2068 Ramachandran restraints generated.
    1034 Oldfield, 0 Emsley, 1034 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2068 Ramachandran restraints generated.
    1034 Oldfield, 0 Emsley, 1034 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  123 residues out of total 870 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 18
    poor density    : 105
  time to evaluate  : 0.870 
Fit side-chains
   revert: symmetry clash
REVERT: A  133 TYR cc_start: 0.6992 (OUTLIER) cc_final: 0.6239 (t80)
REVERT: A  147 TYR cc_start: 0.8537 (m-80) cc_final: 0.8158 (m-10)
REVERT: B  133 TYR cc_start: 0.7022 (OUTLIER) cc_final: 0.6256 (t80)
REVERT: B  147 TYR cc_start: 0.8487 (m-80) cc_final: 0.8173 (m-10)
  outliers start: 18
  outliers final: 9
  residues processed: 120
  average time/residue: 0.1862
  time to fit residues: 31.8498
Evaluate side-chains
  104 residues out of total 870 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 11
    poor density    : 93
  time to evaluate  : 0.861 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  106 CYS
Chi-restraints excluded: chain A residue  133 TYR
Chi-restraints excluded: chain A residue  264 SER
Chi-restraints excluded: chain A residue  295 ILE
Chi-restraints excluded: chain A residue  440 ASP
Chi-restraints excluded: chain A residue  585 LEU
Chi-restraints excluded: chain B residue  133 TYR
Chi-restraints excluded: chain B residue  264 SER
Chi-restraints excluded: chain B residue  295 ILE
Chi-restraints excluded: chain B residue  440 ASP
Chi-restraints excluded: chain B residue  585 LEU
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 104
   random chunks:
   chunk 65 optimal weight:    3.9990
   chunk 79 optimal weight:   10.0000
   chunk 99 optimal weight:    6.9990
   chunk 26 optimal weight:    5.9990
   chunk 97 optimal weight:    7.9990
   chunk 56 optimal weight:    0.0670
   chunk 80 optimal weight:    4.9990
   chunk 37 optimal weight:    0.0770
   chunk 95 optimal weight:    0.6980
   chunk 40 optimal weight:    0.9980
   chunk 83 optimal weight:    6.9990
   overall best weight:    1.1678

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

Flipped N/Q/H residues before XYZ refinement:
B 383 ASN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4261 r_free = 0.4261 target = 0.200328 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 37)----------------|
| r_work = 0.3897 r_free = 0.3897 target = 0.164322 restraints weight = 10743.342|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 27)----------------|
| r_work = 0.3885 r_free = 0.3885 target = 0.163901 restraints weight = 9043.568|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 23)----------------|
| r_work = 0.3900 r_free = 0.3900 target = 0.165536 restraints weight = 8371.467|
|-----------------------------------------------------------------------------|
r_work (final): 0.3911
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7378
moved from start:          0.1873

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.047   8480  Z= 0.207
  Angle     :  0.670   8.100  11552  Z= 0.335
  Chirality :  0.045   0.149   1236
  Planarity :  0.006   0.088   1518
  Dihedral  :  5.814  39.281   1140
  Min Nonbonded Distance : 2.470

Molprobity Statistics.
  All-atom Clashscore : 8.56
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  : 11.61 %
    Favored  : 88.39 %
  Rotamer:
    Outliers :  2.07 %
    Allowed  : 15.98 %
    Favored  : 81.95 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 2.94 %
    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: -3.60 (0.24), residues: 1034
  helix: -2.17 (0.31), residues: 250
  sheet: -3.20 (0.45), residues: 108
  loop : -2.46 (0.23), residues: 676

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.011   0.001   TRP B 570 
 HIS   0.004   0.001   HIS B 458 
 PHE   0.014   0.001   PHE A 262 
 TYR   0.012   0.001   TYR A 481 
 ARG   0.002   0.000   ARG A  83 

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

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

  2068 Ramachandran restraints generated.
    1034 Oldfield, 0 Emsley, 1034 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2068 Ramachandran restraints generated.
    1034 Oldfield, 0 Emsley, 1034 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  116 residues out of total 870 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 18
    poor density    : 98
  time to evaluate  : 0.973 
Fit side-chains
REVERT: A  102 LEU cc_start: 0.8314 (mm) cc_final: 0.8016 (mt)
REVERT: A  133 TYR cc_start: 0.7127 (OUTLIER) cc_final: 0.6472 (t80)
REVERT: A  147 TYR cc_start: 0.8606 (m-80) cc_final: 0.8297 (m-10)
REVERT: B  102 LEU cc_start: 0.8294 (mm) cc_final: 0.7989 (mt)
REVERT: B  133 TYR cc_start: 0.7161 (OUTLIER) cc_final: 0.6524 (t80)
REVERT: B  147 TYR cc_start: 0.8612 (m-80) cc_final: 0.8286 (m-10)
  outliers start: 18
  outliers final: 13
  residues processed: 109
  average time/residue: 0.1985
  time to fit residues: 31.3600
Evaluate side-chains
  108 residues out of total 870 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 15
    poor density    : 93
  time to evaluate  : 0.912 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   46 THR
Chi-restraints excluded: chain A residue  106 CYS
Chi-restraints excluded: chain A residue  133 TYR
Chi-restraints excluded: chain A residue  264 SER
Chi-restraints excluded: chain A residue  295 ILE
Chi-restraints excluded: chain A residue  440 ASP
Chi-restraints excluded: chain A residue  585 LEU
Chi-restraints excluded: chain B residue   46 THR
Chi-restraints excluded: chain B residue  133 TYR
Chi-restraints excluded: chain B residue  264 SER
Chi-restraints excluded: chain B residue  295 ILE
Chi-restraints excluded: chain B residue  363 ASP
Chi-restraints excluded: chain B residue  440 ASP
Chi-restraints excluded: chain B residue  529 MET
Chi-restraints excluded: chain B residue  585 LEU
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 104
   random chunks:
   chunk 4 optimal weight:    0.6980
   chunk 22 optimal weight:    0.5980
   chunk 93 optimal weight:    0.9980
   chunk 46 optimal weight:    3.9990
   chunk 29 optimal weight:    3.9990
   chunk 68 optimal weight:    9.9990
   chunk 9 optimal weight:    3.9990
   chunk 55 optimal weight:    0.4980
   chunk 60 optimal weight:    2.9990
   chunk 35 optimal weight:    0.9990
   chunk 44 optimal weight:    0.7980
   overall best weight:    0.7180

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

Flipped N/Q/H residues before XYZ refinement:
A 383 ASN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4288 r_free = 0.4288 target = 0.203004 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 37)----------------|
| r_work = 0.3923 r_free = 0.3923 target = 0.166819 restraints weight = 10750.966|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 24)----------------|
| r_work = 0.3905 r_free = 0.3905 target = 0.165731 restraints weight = 9323.818|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 27)----------------|
| r_work = 0.3920 r_free = 0.3920 target = 0.167379 restraints weight = 9622.015|
|-----------------------------------------------------------------------------|
r_work (final): 0.3928
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7338
moved from start:          0.2169

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.035   8480  Z= 0.177
  Angle     :  0.639   8.613  11552  Z= 0.320
  Chirality :  0.043   0.133   1236
  Planarity :  0.005   0.083   1518
  Dihedral  :  5.503  39.396   1140
  Min Nonbonded Distance : 2.481

Molprobity Statistics.
  All-atom Clashscore : 7.95
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  : 11.03 %
    Favored  : 88.97 %
  Rotamer:
    Outliers :  2.76 %
    Allowed  : 16.67 %
    Favored  : 80.57 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 2.94 %
    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: -3.48 (0.25), residues: 1034
  helix: -2.00 (0.32), residues: 250
  sheet: -3.12 (0.44), residues: 110
  loop : -2.41 (0.23), residues: 674

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.008   0.001   TRP B 244 
 HIS   0.002   0.001   HIS B 458 
 PHE   0.014   0.001   PHE B 541 
 TYR   0.011   0.001   TYR A 481 
 ARG   0.002   0.000   ARG A  83 

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

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

  2068 Ramachandran restraints generated.
    1034 Oldfield, 0 Emsley, 1034 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2068 Ramachandran restraints generated.
    1034 Oldfield, 0 Emsley, 1034 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  121 residues out of total 870 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 24
    poor density    : 97
  time to evaluate  : 0.891 
Fit side-chains
REVERT: A  102 LEU cc_start: 0.8251 (mm) cc_final: 0.7966 (mt)
REVERT: A  133 TYR cc_start: 0.7103 (OUTLIER) cc_final: 0.6458 (t80)
REVERT: A  147 TYR cc_start: 0.8554 (m-80) cc_final: 0.8237 (m-10)
REVERT: A  448 ARG cc_start: 0.6451 (ttt180) cc_final: 0.6119 (ttm-80)
REVERT: B  102 LEU cc_start: 0.8208 (mm) cc_final: 0.7906 (mt)
REVERT: B  133 TYR cc_start: 0.7139 (OUTLIER) cc_final: 0.6517 (t80)
REVERT: B  147 TYR cc_start: 0.8553 (m-80) cc_final: 0.8223 (m-10)
REVERT: B  448 ARG cc_start: 0.6444 (ttt180) cc_final: 0.6109 (ttm-80)
  outliers start: 24
  outliers final: 16
  residues processed: 115
  average time/residue: 0.1830
  time to fit residues: 30.4142
Evaluate side-chains
  108 residues out of total 870 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 18
    poor density    : 90
  time to evaluate  : 0.881 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  101 THR
Chi-restraints excluded: chain A residue  106 CYS
Chi-restraints excluded: chain A residue  133 TYR
Chi-restraints excluded: chain A residue  264 SER
Chi-restraints excluded: chain A residue  295 ILE
Chi-restraints excluded: chain A residue  382 VAL
Chi-restraints excluded: chain A residue  440 ASP
Chi-restraints excluded: chain A residue  568 VAL
Chi-restraints excluded: chain A residue  585 LEU
Chi-restraints excluded: chain B residue  101 THR
Chi-restraints excluded: chain B residue  133 TYR
Chi-restraints excluded: chain B residue  264 SER
Chi-restraints excluded: chain B residue  295 ILE
Chi-restraints excluded: chain B residue  363 ASP
Chi-restraints excluded: chain B residue  382 VAL
Chi-restraints excluded: chain B residue  440 ASP
Chi-restraints excluded: chain B residue  568 VAL
Chi-restraints excluded: chain B residue  585 LEU
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 104
   random chunks:
   chunk 19 optimal weight:    2.9990
   chunk 14 optimal weight:    3.9990
   chunk 57 optimal weight:    0.8980
   chunk 50 optimal weight:    4.9990
   chunk 98 optimal weight:    4.9990
   chunk 73 optimal weight:    7.9990
   chunk 35 optimal weight:    2.9990
   chunk 52 optimal weight:   10.0000
   chunk 5 optimal weight:    5.9990
   chunk 0 optimal weight:   10.0000
   chunk 3 optimal weight:    2.9990
   overall best weight:    2.7788

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4215 r_free = 0.4215 target = 0.195773 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 33)----------------|
| r_work = 0.3838 r_free = 0.3838 target = 0.158789 restraints weight = 10858.928|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 24)----------------|
| r_work = 0.3833 r_free = 0.3833 target = 0.159081 restraints weight = 9121.345|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 26)----------------|
| r_work = 0.3844 r_free = 0.3844 target = 0.160290 restraints weight = 9035.317|
|-----------------------------------------------------------------------------|
r_work (final): 0.3849
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7470
moved from start:          0.2096

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.006   0.052   8480  Z= 0.384
  Angle     :  0.777   8.867  11552  Z= 0.394
  Chirality :  0.047   0.156   1236
  Planarity :  0.006   0.095   1518
  Dihedral  :  6.298  40.201   1140
  Min Nonbonded Distance : 2.457

Molprobity Statistics.
  All-atom Clashscore : 9.73
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  : 12.77 %
    Favored  : 87.23 %
  Rotamer:
    Outliers :  4.14 %
    Allowed  : 17.93 %
    Favored  : 77.93 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 2.94 %
    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: -3.71 (0.24), residues: 1034
  helix: -2.22 (0.30), residues: 248
  sheet: -3.55 (0.41), residues: 118
  loop : -2.46 (0.23), residues: 668

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.013   0.002   TRP A 460 
 HIS   0.010   0.002   HIS A 458 
 PHE   0.027   0.002   PHE A 262 
 TYR   0.021   0.002   TYR A 481 
 ARG   0.003   0.000   ARG A  83 

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

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

  2068 Ramachandran restraints generated.
    1034 Oldfield, 0 Emsley, 1034 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2068 Ramachandran restraints generated.
    1034 Oldfield, 0 Emsley, 1034 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  131 residues out of total 870 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 36
    poor density    : 95
  time to evaluate  : 0.982 
Fit side-chains
REVERT: A  102 LEU cc_start: 0.8427 (mm) cc_final: 0.8159 (mt)
REVERT: A  133 TYR cc_start: 0.7340 (OUTLIER) cc_final: 0.6570 (t80)
REVERT: A  434 MET cc_start: 0.8316 (tpp) cc_final: 0.8072 (mmm)
REVERT: A  535 MET cc_start: 0.8127 (mtp) cc_final: 0.7878 (mtp)
REVERT: A  570 TRP cc_start: 0.4888 (t-100) cc_final: 0.4310 (t-100)
REVERT: B  102 LEU cc_start: 0.8388 (mm) cc_final: 0.8110 (mt)
REVERT: B  133 TYR cc_start: 0.7341 (OUTLIER) cc_final: 0.6566 (t80)
REVERT: B  434 MET cc_start: 0.8334 (tpp) cc_final: 0.8094 (mmm)
REVERT: B  570 TRP cc_start: 0.4913 (t-100) cc_final: 0.4329 (t-100)
  outliers start: 36
  outliers final: 24
  residues processed: 120
  average time/residue: 0.1765
  time to fit residues: 30.6689
Evaluate side-chains
  116 residues out of total 870 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 26
    poor density    : 90
  time to evaluate  : 1.014 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   46 THR
Chi-restraints excluded: chain A residue  106 CYS
Chi-restraints excluded: chain A residue  133 TYR
Chi-restraints excluded: chain A residue  224 THR
Chi-restraints excluded: chain A residue  264 SER
Chi-restraints excluded: chain A residue  295 ILE
Chi-restraints excluded: chain A residue  382 VAL
Chi-restraints excluded: chain A residue  440 ASP
Chi-restraints excluded: chain A residue  446 MET
Chi-restraints excluded: chain A residue  486 HIS
Chi-restraints excluded: chain A residue  568 VAL
Chi-restraints excluded: chain A residue  585 LEU
Chi-restraints excluded: chain A residue  602 LEU
Chi-restraints excluded: chain B residue   46 THR
Chi-restraints excluded: chain B residue  133 TYR
Chi-restraints excluded: chain B residue  224 THR
Chi-restraints excluded: chain B residue  264 SER
Chi-restraints excluded: chain B residue  295 ILE
Chi-restraints excluded: chain B residue  363 ASP
Chi-restraints excluded: chain B residue  382 VAL
Chi-restraints excluded: chain B residue  440 ASP
Chi-restraints excluded: chain B residue  446 MET
Chi-restraints excluded: chain B residue  529 MET
Chi-restraints excluded: chain B residue  568 VAL
Chi-restraints excluded: chain B residue  585 LEU
Chi-restraints excluded: chain B residue  602 LEU
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 104
   random chunks:
   chunk 46 optimal weight:    1.9990
   chunk 39 optimal weight:    0.6980
   chunk 21 optimal weight:    0.1980
   chunk 52 optimal weight:   20.0000
   chunk 24 optimal weight:    0.0270
   chunk 10 optimal weight:    5.9990
   chunk 29 optimal weight:    0.9980
   chunk 0 optimal weight:   20.0000
   chunk 93 optimal weight:    5.9990
   chunk 62 optimal weight:    5.9990
   chunk 51 optimal weight:    0.7980
   overall best weight:    0.5438

-------------------------------------------------------------------------------
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 = 0.4287 r_free = 0.4287 target = 0.203181 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 35)----------------|
| r_work = 0.3911 r_free = 0.3911 target = 0.165946 restraints weight = 10801.195|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 30)----------------|
| r_work = 0.3894 r_free = 0.3894 target = 0.165293 restraints weight = 9025.548|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 25)----------------|
| r_work = 0.3913 r_free = 0.3913 target = 0.167267 restraints weight = 8968.884|
|-----------------------------------------------------------------------------|
r_work (final): 0.3921
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7339
moved from start:          0.2371

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.035   8480  Z= 0.171
  Angle     :  0.655   9.067  11552  Z= 0.327
  Chirality :  0.043   0.133   1236
  Planarity :  0.005   0.081   1518
  Dihedral  :  5.558  39.342   1140
  Min Nonbonded Distance : 2.498

Molprobity Statistics.
  All-atom Clashscore : 8.75
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  : 10.64 %
    Favored  : 89.36 %
  Rotamer:
    Outliers :  2.99 %
    Allowed  : 18.74 %
    Favored  : 78.28 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 2.94 %
    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: -3.51 (0.24), residues: 1034
  helix: -1.93 (0.32), residues: 248
  sheet: -3.19 (0.43), residues: 106
  loop : -2.47 (0.23), residues: 680

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.009   0.001   TRP A 122 
 HIS   0.004   0.001   HIS A 471 
 PHE   0.009   0.001   PHE A 541 
 TYR   0.018   0.001   TYR B 418 
 ARG   0.003   0.000   ARG A  83 

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

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

  2068 Ramachandran restraints generated.
    1034 Oldfield, 0 Emsley, 1034 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2068 Ramachandran restraints generated.
    1034 Oldfield, 0 Emsley, 1034 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  115 residues out of total 870 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 26
    poor density    : 89
  time to evaluate  : 0.899 
Fit side-chains
REVERT: A  102 LEU cc_start: 0.8295 (mm) cc_final: 0.8009 (mt)
REVERT: A  133 TYR cc_start: 0.7164 (OUTLIER) cc_final: 0.6359 (t80)
REVERT: A  147 TYR cc_start: 0.8576 (m-80) cc_final: 0.8323 (m-10)
REVERT: A  368 MET cc_start: 0.5622 (OUTLIER) cc_final: 0.5399 (ttt)
REVERT: B  102 LEU cc_start: 0.8232 (mm) cc_final: 0.7944 (mt)
REVERT: B  133 TYR cc_start: 0.7226 (OUTLIER) cc_final: 0.6441 (t80)
REVERT: B  147 TYR cc_start: 0.8586 (m-80) cc_final: 0.8319 (m-10)
  outliers start: 26
  outliers final: 18
  residues processed: 106
  average time/residue: 0.1696
  time to fit residues: 26.7924
Evaluate side-chains
  105 residues out of total 870 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 21
    poor density    : 84
  time to evaluate  : 0.931 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  106 CYS
Chi-restraints excluded: chain A residue  133 TYR
Chi-restraints excluded: chain A residue  195 MET
Chi-restraints excluded: chain A residue  224 THR
Chi-restraints excluded: chain A residue  264 SER
Chi-restraints excluded: chain A residue  295 ILE
Chi-restraints excluded: chain A residue  311 LEU
Chi-restraints excluded: chain A residue  368 MET
Chi-restraints excluded: chain A residue  382 VAL
Chi-restraints excluded: chain A residue  440 ASP
Chi-restraints excluded: chain A residue  446 MET
Chi-restraints excluded: chain A residue  568 VAL
Chi-restraints excluded: chain A residue  585 LEU
Chi-restraints excluded: chain B residue  133 TYR
Chi-restraints excluded: chain B residue  295 ILE
Chi-restraints excluded: chain B residue  363 ASP
Chi-restraints excluded: chain B residue  382 VAL
Chi-restraints excluded: chain B residue  440 ASP
Chi-restraints excluded: chain B residue  446 MET
Chi-restraints excluded: chain B residue  568 VAL
Chi-restraints excluded: chain B residue  585 LEU
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 104
   random chunks:
   chunk 71 optimal weight:    0.0670
   chunk 20 optimal weight:    2.9990
   chunk 4 optimal weight:    0.2980
   chunk 85 optimal weight:    3.9990
   chunk 76 optimal weight:   10.0000
   chunk 46 optimal weight:    0.6980
   chunk 73 optimal weight:    1.9990
   chunk 42 optimal weight:    6.9990
   chunk 80 optimal weight:    1.9990
   chunk 94 optimal weight:    6.9990
   chunk 7 optimal weight:    0.6980
   overall best weight:    0.7520

-------------------------------------------------------------------------------
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 = 0.4282 r_free = 0.4282 target = 0.203006 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 35)----------------|
| r_work = 0.3917 r_free = 0.3917 target = 0.166628 restraints weight = 10969.799|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 24)----------------|
| r_work = 0.3912 r_free = 0.3912 target = 0.167317 restraints weight = 9104.179|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 24)----------------|
| r_work = 0.3926 r_free = 0.3926 target = 0.168610 restraints weight = 9523.567|
|-----------------------------------------------------------------------------|
r_work (final): 0.3935
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7322
moved from start:          0.2522

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.034   8480  Z= 0.187
  Angle     :  0.655  10.234  11552  Z= 0.326
  Chirality :  0.043   0.131   1236
  Planarity :  0.005   0.084   1518
  Dihedral  :  5.385  39.116   1140
  Min Nonbonded Distance : 2.557

Molprobity Statistics.
  All-atom Clashscore : 8.75
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  : 11.03 %
    Favored  : 88.97 %
  Rotamer:
    Outliers :  3.45 %
    Allowed  : 19.31 %
    Favored  : 77.24 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 2.94 %
    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: -3.35 (0.25), residues: 1034
  helix: -1.81 (0.32), residues: 248
  sheet: -3.05 (0.43), residues: 110
  loop : -2.35 (0.23), residues: 676

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.006   0.001   TRP A 122 
 HIS   0.003   0.001   HIS A 471 
 PHE   0.017   0.001   PHE A 541 
 TYR   0.015   0.001   TYR B 418 
 ARG   0.003   0.000   ARG B  83 

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

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

  2068 Ramachandran restraints generated.
    1034 Oldfield, 0 Emsley, 1034 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2068 Ramachandran restraints generated.
    1034 Oldfield, 0 Emsley, 1034 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  131 residues out of total 870 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 30
    poor density    : 101
  time to evaluate  : 0.892 
Fit side-chains
REVERT: A  102 LEU cc_start: 0.8257 (mm) cc_final: 0.7970 (mt)
REVERT: A  133 TYR cc_start: 0.7169 (OUTLIER) cc_final: 0.6391 (t80)
REVERT: A  147 TYR cc_start: 0.8554 (m-80) cc_final: 0.8221 (m-10)
REVERT: A  368 MET cc_start: 0.5774 (OUTLIER) cc_final: 0.5566 (ttt)
REVERT: A  448 ARG cc_start: 0.6453 (ttt180) cc_final: 0.6013 (ttm-80)
REVERT: B  102 LEU cc_start: 0.8148 (mm) cc_final: 0.7857 (mt)
REVERT: B  133 TYR cc_start: 0.7211 (OUTLIER) cc_final: 0.6461 (t80)
REVERT: B  147 TYR cc_start: 0.8565 (m-80) cc_final: 0.8231 (m-10)
REVERT: B  448 ARG cc_start: 0.6451 (ttt180) cc_final: 0.6017 (ttm-80)
  outliers start: 30
  outliers final: 23
  residues processed: 122
  average time/residue: 0.1875
  time to fit residues: 32.5484
Evaluate side-chains
  115 residues out of total 870 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 26
    poor density    : 89
  time to evaluate  : 0.929 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   46 THR
Chi-restraints excluded: chain A residue  106 CYS
Chi-restraints excluded: chain A residue  133 TYR
Chi-restraints excluded: chain A residue  224 THR
Chi-restraints excluded: chain A residue  264 SER
Chi-restraints excluded: chain A residue  295 ILE
Chi-restraints excluded: chain A residue  355 VAL
Chi-restraints excluded: chain A residue  368 MET
Chi-restraints excluded: chain A residue  382 VAL
Chi-restraints excluded: chain A residue  440 ASP
Chi-restraints excluded: chain A residue  446 MET
Chi-restraints excluded: chain A residue  568 VAL
Chi-restraints excluded: chain A residue  585 LEU
Chi-restraints excluded: chain B residue   46 THR
Chi-restraints excluded: chain B residue  133 TYR
Chi-restraints excluded: chain B residue  224 THR
Chi-restraints excluded: chain B residue  264 SER
Chi-restraints excluded: chain B residue  293 THR
Chi-restraints excluded: chain B residue  295 ILE
Chi-restraints excluded: chain B residue  355 VAL
Chi-restraints excluded: chain B residue  363 ASP
Chi-restraints excluded: chain B residue  382 VAL
Chi-restraints excluded: chain B residue  440 ASP
Chi-restraints excluded: chain B residue  446 MET
Chi-restraints excluded: chain B residue  568 VAL
Chi-restraints excluded: chain B residue  585 LEU
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 104
   random chunks:
   chunk 82 optimal weight:    8.9990
   chunk 0 optimal weight:   20.0000
   chunk 40 optimal weight:    1.9990
   chunk 22 optimal weight:    6.9990
   chunk 10 optimal weight:    2.9990
   chunk 83 optimal weight:    3.9990
   chunk 37 optimal weight:    0.8980
   chunk 47 optimal weight:    0.0670
   chunk 43 optimal weight:    0.8980
   chunk 60 optimal weight:    1.9990
   chunk 103 optimal weight:    2.9990
   overall best weight:    1.1722

-------------------------------------------------------------------------------
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 = 0.4272 r_free = 0.4272 target = 0.201727 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 33)----------------|
| r_work = 0.3899 r_free = 0.3899 target = 0.164947 restraints weight = 10927.897|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 24)----------------|
| r_work = 0.3901 r_free = 0.3901 target = 0.166275 restraints weight = 9208.272|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 26)----------------|
| r_work = 0.3913 r_free = 0.3913 target = 0.167385 restraints weight = 8471.504|
|-----------------------------------------------------------------------------|
r_work (final): 0.3922
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7364
moved from start:          0.2600

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.036   8480  Z= 0.219
  Angle     :  0.683  11.346  11552  Z= 0.341
  Chirality :  0.044   0.178   1236
  Planarity :  0.005   0.086   1518
  Dihedral  :  5.522  39.923   1140
  Min Nonbonded Distance : 2.567

Molprobity Statistics.
  All-atom Clashscore : 8.62
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  : 10.83 %
    Favored  : 89.17 %
  Rotamer:
    Outliers :  3.56 %
    Allowed  : 20.23 %
    Favored  : 76.21 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 2.94 %
    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: -3.27 (0.25), residues: 1034
  helix: -1.69 (0.32), residues: 248
  sheet: -2.99 (0.45), residues: 110
  loop : -2.33 (0.23), residues: 676

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.007   0.001   TRP A 460 
 HIS   0.004   0.001   HIS B 458 
 PHE   0.030   0.002   PHE B 541 
 TYR   0.014   0.001   TYR A 418 
 ARG   0.003   0.000   ARG B  83 

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

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

  2068 Ramachandran restraints generated.
    1034 Oldfield, 0 Emsley, 1034 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2068 Ramachandran restraints generated.
    1034 Oldfield, 0 Emsley, 1034 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  121 residues out of total 870 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 31
    poor density    : 90
  time to evaluate  : 0.895 
Fit side-chains
REVERT: A  102 LEU cc_start: 0.8217 (mm) cc_final: 0.7930 (mt)
REVERT: A  133 TYR cc_start: 0.7235 (OUTLIER) cc_final: 0.6468 (t80)
REVERT: A  147 TYR cc_start: 0.8568 (m-80) cc_final: 0.8251 (m-10)
REVERT: A  448 ARG cc_start: 0.6439 (ttt180) cc_final: 0.6134 (ttm-80)
REVERT: B  102 LEU cc_start: 0.8088 (mm) cc_final: 0.7794 (mt)
REVERT: B  133 TYR cc_start: 0.7259 (OUTLIER) cc_final: 0.6511 (t80)
REVERT: B  147 TYR cc_start: 0.8586 (m-80) cc_final: 0.8269 (m-10)
REVERT: B  448 ARG cc_start: 0.6442 (ttt180) cc_final: 0.5994 (ttm-80)
  outliers start: 31
  outliers final: 25
  residues processed: 112
  average time/residue: 0.1818
  time to fit residues: 29.7330
Evaluate side-chains
  116 residues out of total 870 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 27
    poor density    : 89
  time to evaluate  : 0.925 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   46 THR
Chi-restraints excluded: chain A residue  106 CYS
Chi-restraints excluded: chain A residue  133 TYR
Chi-restraints excluded: chain A residue  224 THR
Chi-restraints excluded: chain A residue  264 SER
Chi-restraints excluded: chain A residue  295 ILE
Chi-restraints excluded: chain A residue  311 LEU
Chi-restraints excluded: chain A residue  355 VAL
Chi-restraints excluded: chain A residue  382 VAL
Chi-restraints excluded: chain A residue  440 ASP
Chi-restraints excluded: chain A residue  446 MET
Chi-restraints excluded: chain A residue  568 VAL
Chi-restraints excluded: chain A residue  585 LEU
Chi-restraints excluded: chain B residue   46 THR
Chi-restraints excluded: chain B residue  133 TYR
Chi-restraints excluded: chain B residue  224 THR
Chi-restraints excluded: chain B residue  264 SER
Chi-restraints excluded: chain B residue  293 THR
Chi-restraints excluded: chain B residue  295 ILE
Chi-restraints excluded: chain B residue  305 LEU
Chi-restraints excluded: chain B residue  355 VAL
Chi-restraints excluded: chain B residue  363 ASP
Chi-restraints excluded: chain B residue  382 VAL
Chi-restraints excluded: chain B residue  440 ASP
Chi-restraints excluded: chain B residue  446 MET
Chi-restraints excluded: chain B residue  568 VAL
Chi-restraints excluded: chain B residue  585 LEU
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 104
   random chunks:
   chunk 94 optimal weight:    0.9990
   chunk 98 optimal weight:    0.8980
   chunk 66 optimal weight:    5.9990
   chunk 58 optimal weight:    2.9990
   chunk 91 optimal weight:    0.6980
   chunk 45 optimal weight:    3.9990
   chunk 49 optimal weight:    3.9990
   chunk 88 optimal weight:    2.9990
   chunk 48 optimal weight:    0.0770
   chunk 46 optimal weight:    0.9980
   chunk 42 optimal weight:    6.9990
   overall best weight:    0.7340

-------------------------------------------------------------------------------
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 = 0.4294 r_free = 0.4294 target = 0.204336 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 33)----------------|
| r_work = 0.3929 r_free = 0.3929 target = 0.167939 restraints weight = 10871.975|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 31)----------------|
| r_work = 0.3916 r_free = 0.3916 target = 0.167544 restraints weight = 9145.538|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 27)----------------|
| r_work = 0.3941 r_free = 0.3941 target = 0.170255 restraints weight = 7932.837|
|-----------------------------------------------------------------------------|
r_work (final): 0.3950
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7313
moved from start:          0.2744

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.033   8480  Z= 0.186
  Angle     :  0.680  11.431  11552  Z= 0.332
  Chirality :  0.044   0.165   1236
  Planarity :  0.005   0.081   1518
  Dihedral  :  5.271  39.578   1140
  Min Nonbonded Distance : 2.572

Molprobity Statistics.
  All-atom Clashscore : 8.62
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  : 10.93 %
    Favored  : 89.07 %
  Rotamer:
    Outliers :  3.68 %
    Allowed  : 19.77 %
    Favored  : 76.55 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 2.94 %
    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: -3.13 (0.25), residues: 1034
  helix: -1.50 (0.32), residues: 248
  sheet: -2.91 (0.45), residues: 110
  loop : -2.27 (0.23), residues: 676

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.007   0.001   TRP A 122 
 HIS   0.003   0.001   HIS B 609 
 PHE   0.014   0.001   PHE A 541 
 TYR   0.013   0.001   TYR A 418 
 ARG   0.002   0.000   ARG B  83 

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

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

  2068 Ramachandran restraints generated.
    1034 Oldfield, 0 Emsley, 1034 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2068 Ramachandran restraints generated.
    1034 Oldfield, 0 Emsley, 1034 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  128 residues out of total 870 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 32
    poor density    : 96
  time to evaluate  : 0.844 
Fit side-chains
REVERT: A  102 LEU cc_start: 0.8181 (mm) cc_final: 0.7903 (mt)
REVERT: A  133 TYR cc_start: 0.7139 (OUTLIER) cc_final: 0.6366 (t80)
REVERT: A  147 TYR cc_start: 0.8530 (m-80) cc_final: 0.8221 (m-10)
REVERT: A  448 ARG cc_start: 0.6449 (ttt180) cc_final: 0.5984 (ttm-80)
REVERT: B  102 LEU cc_start: 0.8035 (mm) cc_final: 0.7748 (mt)
REVERT: B  133 TYR cc_start: 0.7195 (OUTLIER) cc_final: 0.6455 (t80)
REVERT: B  147 TYR cc_start: 0.8550 (m-80) cc_final: 0.8239 (m-10)
REVERT: B  448 ARG cc_start: 0.6452 (ttt180) cc_final: 0.6021 (ttm-80)
  outliers start: 32
  outliers final: 25
  residues processed: 120
  average time/residue: 0.1766
  time to fit residues: 30.7391
Evaluate side-chains
  117 residues out of total 870 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 27
    poor density    : 90
  time to evaluate  : 0.947 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   46 THR
Chi-restraints excluded: chain A residue  106 CYS
Chi-restraints excluded: chain A residue  133 TYR
Chi-restraints excluded: chain A residue  224 THR
Chi-restraints excluded: chain A residue  264 SER
Chi-restraints excluded: chain A residue  293 THR
Chi-restraints excluded: chain A residue  295 ILE
Chi-restraints excluded: chain A residue  311 LEU
Chi-restraints excluded: chain A residue  355 VAL
Chi-restraints excluded: chain A residue  382 VAL
Chi-restraints excluded: chain A residue  440 ASP
Chi-restraints excluded: chain A residue  568 VAL
Chi-restraints excluded: chain A residue  585 LEU
Chi-restraints excluded: chain B residue   46 THR
Chi-restraints excluded: chain B residue  133 TYR
Chi-restraints excluded: chain B residue  224 THR
Chi-restraints excluded: chain B residue  264 SER
Chi-restraints excluded: chain B residue  293 THR
Chi-restraints excluded: chain B residue  295 ILE
Chi-restraints excluded: chain B residue  305 LEU
Chi-restraints excluded: chain B residue  355 VAL
Chi-restraints excluded: chain B residue  363 ASP
Chi-restraints excluded: chain B residue  382 VAL
Chi-restraints excluded: chain B residue  440 ASP
Chi-restraints excluded: chain B residue  446 MET
Chi-restraints excluded: chain B residue  568 VAL
Chi-restraints excluded: chain B residue  585 LEU
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 104
   random chunks:
   chunk 95 optimal weight:    0.9990
   chunk 85 optimal weight:    0.5980
   chunk 17 optimal weight:    0.8980
   chunk 31 optimal weight:    3.9990
   chunk 63 optimal weight:    0.9990
   chunk 92 optimal weight:    0.9980
   chunk 26 optimal weight:    0.2980
   chunk 34 optimal weight:    0.6980
   chunk 49 optimal weight:    0.8980
   chunk 41 optimal weight:    5.9990
   chunk 20 optimal weight:    3.9990
   overall best weight:    0.6780

-------------------------------------------------------------------------------
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 = 0.4300 r_free = 0.4300 target = 0.205041 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 35)----------------|
| r_work = 0.3932 r_free = 0.3932 target = 0.168214 restraints weight = 10971.850|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 29)----------------|
| r_work = 0.3923 r_free = 0.3923 target = 0.168424 restraints weight = 9252.978|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 27)----------------|
| r_work = 0.3939 r_free = 0.3939 target = 0.170210 restraints weight = 8054.212|
|-----------------------------------------------------------------------------|
r_work (final): 0.3948
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7307
moved from start:          0.2889

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.031   8480  Z= 0.182
  Angle     :  0.680  12.016  11552  Z= 0.331
  Chirality :  0.044   0.160   1236
  Planarity :  0.005   0.082   1518
  Dihedral  :  5.188  39.534   1140
  Min Nonbonded Distance : 2.578

Molprobity Statistics.
  All-atom Clashscore : 8.69
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  : 10.54 %
    Favored  : 89.46 %
  Rotamer:
    Outliers :  3.45 %
    Allowed  : 20.11 %
    Favored  : 76.44 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 2.94 %
    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: -3.13 (0.25), residues: 1034
  helix: -1.48 (0.32), residues: 260
  sheet: -2.87 (0.45), residues: 110
  loop : -2.29 (0.23), residues: 664

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.007   0.001   TRP A 122 
 HIS   0.003   0.001   HIS B 609 
 PHE   0.028   0.001   PHE A 541 
 TYR   0.011   0.001   TYR B 418 
 ARG   0.002   0.000   ARG A 447 
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 2305.81 seconds
wall clock time: 42 minutes 11.93 seconds (2531.93 seconds total)