Starting phenix.real_space_refine
on Wed Mar 12 13:39:21 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/7wsp_32763/03_2025/7wsp_32763.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/7wsp_32763/03_2025/7wsp_32763.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=4.09
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/cci-nas-00/data/ceres_data/7wsp_32763/03_2025/7wsp_32763.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/7wsp_32763/03_2025/7wsp_32763.map"
    model {
      file = "/net/cci-nas-00/data/ceres_data/7wsp_32763/03_2025/7wsp_32763.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/7wsp_32763/03_2025/7wsp_32763.cif"
  }
  resolution = 4.09
  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=   0.003 sd=   0.055
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      40      5.16       5
     C    4993      2.51       5
     N    1344      2.21       5
     O    1506      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 3 residue(s): 0.02s

  Monomer Library directory:
    "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5624/modules/chem_data/mon_lib"
  Total number of atoms: 7883
  Number of models: 1
  Model: ""
    Number of chains: 4
    Chain: "A"
      Number of atoms: 1076
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 137, 1076
          Classifications: {'peptide': 137}
          Incomplete info: {'truncation_to_alanine': 2}
          Link IDs: {'PTRANS': 11, 'TRANS': 125}
          Unresolved non-hydrogen bonds: 17
          Unresolved non-hydrogen angles: 23
          Unresolved non-hydrogen dihedrals: 18
          Planarities with less than four sites: {'ARG:plan': 1, 'TRP:plan': 1}
          Unresolved non-hydrogen planarities: 14
    Chain: "C"
      Number of atoms: 1128
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 139, 1128
          Classifications: {'peptide': 139}
          Link IDs: {'PCIS': 1, 'PTRANS': 2, 'TRANS': 135}
    Chain: "B"
      Number of atoms: 2837
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 366, 2837
          Classifications: {'peptide': 366}
          Incomplete info: {'truncation_to_alanine': 2}
          Link IDs: {'CIS': 1, 'PCIS': 3, 'PTRANS': 22, 'TRANS': 339}
          Unresolved non-hydrogen bonds: 9
          Unresolved non-hydrogen angles: 10
          Unresolved non-hydrogen dihedrals: 8
          Planarities with less than four sites: {'ARG:plan': 1}
          Unresolved non-hydrogen planarities: 5
    Chain: "D"
      Number of atoms: 2842
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 367, 2842
          Classifications: {'peptide': 367}
          Incomplete info: {'truncation_to_alanine': 4}
          Link IDs: {'PCIS': 3, 'PTRANS': 22, 'TRANS': 341}
          Unresolved non-hydrogen bonds: 13
          Unresolved non-hydrogen angles: 17
          Unresolved non-hydrogen dihedrals: 9
          Unresolved non-hydrogen chiralities: 1
          Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2}
          Unresolved non-hydrogen planarities: 10
  Time building chain proxies: 5.21, per 1000 atoms: 0.66
  Number of scatterers: 7883
  At special positions: 0
  Unit cell: (68.2, 104.5, 192.5, 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      40     16.00
     O    1506      8.00
     N    1344      7.00
     C    4993      6.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=10, symmetry=0
    Simple disulfide: pdb=" SG  CYS A  54 " - pdb=" SG  CYS A 106 " distance=2.05
    Simple disulfide: pdb=" SG  CYS A 119 " - pdb=" SG  CYS C 136 " distance=2.03
    Simple disulfide: pdb=" SG  CYS C  65 " - pdb=" SG  CYS C 122 " distance=2.05
    Simple disulfide: pdb=" SG  CYS B 270 " - pdb=" SG  CYS B 333 " distance=2.03
    Simple disulfide: pdb=" SG  CYS B 350 " - pdb=" SG  CYS D 350 " distance=2.04
    Simple disulfide: pdb=" SG  CYS B 380 " - pdb=" SG  CYS B 439 " distance=2.05
    Simple disulfide: pdb=" SG  CYS B 487 " - pdb=" SG  CYS B 549 " distance=2.04
    Simple disulfide: pdb=" SG  CYS D 270 " - pdb=" SG  CYS D 333 " distance=2.03
    Simple disulfide: pdb=" SG  CYS D 380 " - pdb=" SG  CYS D 439 " distance=2.04
    Simple disulfide: pdb=" SG  CYS D 487 " - pdb=" SG  CYS D 549 " distance=2.05

  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 1.2 seconds
  

  2002 Ramachandran restraints generated.
    1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  1898

  Finding SS restraints...
    Secondary structure from input PDB file:
      13 helices and 21 sheets defined
      18.2% alpha, 24.8% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 1.06
  Creating SS restraints...
    Processing helix  chain 'A' and resid 137 through 166
      removed outlier: 4.214A  pdb=" N   ARG A 143 " --> pdb=" O   GLY A 139 " (cutoff:3.500A)
      removed outlier: 4.491A  pdb=" N   VAL A 158 " --> pdb=" O   PHE A 154 " (cutoff:3.500A)
      Proline residue:  A 159  - end of helix
      removed outlier: 3.913A  pdb=" N   LEU A 164 " --> pdb=" O   GLY A 160 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 113 through 117
      removed outlier: 3.846A  pdb=" N   ASN C 117 " --> pdb=" O   PHE C 114 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 147 through 181
      removed outlier: 3.811A  pdb=" N   LYS C 152 " --> pdb=" O   LEU C 148 " (cutoff:3.500A)
      removed outlier: 3.552A  pdb=" N   GLN C 153 " --> pdb=" O   ALA C 149 " (cutoff:3.500A)
      Proline residue:  C 176  - end of helix
    Processing helix  chain 'B' and resid 322 through 326
    Processing helix  chain 'B' and resid 427 through 434
      removed outlier: 3.992A  pdb=" N   TRP B 431 " --> pdb=" O   CYS B 427 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 473 through 479
      removed outlier: 3.959A  pdb=" N   ASN B 478 " --> pdb=" O   ARG B 474 " (cutoff:3.500A)
      removed outlier: 3.561A  pdb=" N   LEU B 479 " --> pdb=" O   GLU B 475 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 537 through 542
      removed outlier: 3.717A  pdb=" N   TRP B 541 " --> pdb=" O   SER B 537 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 580 through 607
      removed outlier: 3.735A  pdb=" N   TRP B 584 " --> pdb=" O   PHE B 580 " (cutoff:3.500A)
      removed outlier: 3.853A  pdb=" N   LEU B 595 " --> pdb=" O   ILE B 591 " (cutoff:3.500A)
      removed outlier: 4.442A  pdb=" N   PHE B 599 " --> pdb=" O   LEU B 595 " (cutoff:3.500A)
      removed outlier: 4.854A  pdb=" N   TYR B 600 " --> pdb=" O   LEU B 596 " (cutoff:3.500A)
      removed outlier: 4.055A  pdb=" N   THR B 603 " --> pdb=" O   PHE B 599 " (cutoff:3.500A)
      removed outlier: 3.628A  pdb=" N   VAL B 604 " --> pdb=" O   TYR B 600 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 322 through 327
    Processing helix  chain 'D' and resid 368 through 374
      removed outlier: 4.135A  pdb=" N   LEU D 372 " --> pdb=" O   ALA D 368 " (cutoff:3.500A)
      removed outlier: 3.940A  pdb=" N   THR D 373 " --> pdb=" O   SER D 369 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 473 through 480
    Processing helix  chain 'D' and resid 537 through 542
    Processing helix  chain 'D' and resid 575 through 607
      removed outlier: 3.989A  pdb=" N   THR D 605 " --> pdb=" O   SER D 601 " (cutoff:3.500A)
    Processing sheet with id=AA1, first strand: chain 'A' and resid 41 through 44
      removed outlier: 3.944A  pdb=" N   ARG A 124 " --> pdb=" O   LEU A  42 " (cutoff:3.500A)
      removed outlier: 3.893A  pdb=" N   VAL A  44 " --> pdb=" O   ARG A 124 " (cutoff:3.500A)
    Processing sheet with id=AA2, first strand: chain 'A' and resid 79 through 83
      removed outlier: 4.016A  pdb=" N   GLU A  79 " --> pdb=" O   ARG A  68 " (cutoff:3.500A)
      removed outlier: 3.612A  pdb=" N   ARG A  68 " --> pdb=" O   GLU A  79 " (cutoff:3.500A)
      removed outlier: 6.478A  pdb=" N   TRP A  66 " --> pdb=" O   LEU A  81 " (cutoff:3.500A)
      removed outlier: 7.221A  pdb=" N   VAL A  64 " --> pdb=" O   PRO A  83 " (cutoff:3.500A)
      removed outlier: 4.194A  pdb=" N   ILE A 103 " --> pdb=" O   VAL A  69 " (cutoff:3.500A)
    Processing sheet with id=AA3, first strand: chain 'C' and resid 47 through 49
      removed outlier: 3.558A  pdb=" N   VAL C  61 " --> pdb=" O   ILE C 109 " (cutoff:3.500A)
      removed outlier: 3.666A  pdb=" N   ILE C 109 " --> pdb=" O   VAL C  61 " (cutoff:3.500A)
      removed outlier: 3.591A  pdb=" N   LEU C 107 " --> pdb=" O   MET C  63 " (cutoff:3.500A)
      removed outlier: 3.524A  pdb=" N   ALA C 105 " --> pdb=" O   CYS C  65 " (cutoff:3.500A)
      removed outlier: 3.745A  pdb=" N   LEU C 104 " --> pdb=" O   ASN C 101 " (cutoff:3.500A)
    Processing sheet with id=AA4, first strand: chain 'C' and resid 53 through 56
      removed outlier: 6.485A  pdb=" N   ILE C  53 " --> pdb=" O   ARG C 141 " (cutoff:3.500A)
      removed outlier: 7.384A  pdb=" N   MET C 143 " --> pdb=" O   ILE C  53 " (cutoff:3.500A)
      removed outlier: 7.028A  pdb=" N   ARG C  55 " --> pdb=" O   MET C 143 " (cutoff:3.500A)
    Processing sheet with id=AA5, first strand: chain 'C' and resid 87 through 88
      removed outlier: 3.802A  pdb=" N   TRP C  78 " --> pdb=" O   GLN C  87 " (cutoff:3.500A)
    Processing sheet with id=AA6, first strand: chain 'B' and resid 251 through 252
      removed outlier: 4.186A  pdb=" N   ILE B 269 " --> pdb=" O   PHE B 252 " (cutoff:3.500A)
      removed outlier: 3.613A  pdb=" N   CYS B 270 " --> pdb=" O   SER B 316 " (cutoff:3.500A)
      removed outlier: 3.938A  pdb=" N   SER B 316 " --> pdb=" O   CYS B 270 " (cutoff:3.500A)
      removed outlier: 3.833A  pdb=" N   ALA B 272 " --> pdb=" O   VAL B 314 " (cutoff:3.500A)
      removed outlier: 3.830A  pdb=" N   VAL B 314 " --> pdb=" O   ALA B 272 " (cutoff:3.500A)
      removed outlier: 6.165A  pdb=" N   TYR B 312 " --> pdb=" O   GLY B 274 " (cutoff:3.500A)
    Processing sheet with id=AA7, first strand: chain 'B' and resid 251 through 252
      removed outlier: 4.186A  pdb=" N   ILE B 269 " --> pdb=" O   PHE B 252 " (cutoff:3.500A)
      removed outlier: 3.613A  pdb=" N   CYS B 270 " --> pdb=" O   SER B 316 " (cutoff:3.500A)
      removed outlier: 3.938A  pdb=" N   SER B 316 " --> pdb=" O   CYS B 270 " (cutoff:3.500A)
      removed outlier: 3.833A  pdb=" N   ALA B 272 " --> pdb=" O   VAL B 314 " (cutoff:3.500A)
      removed outlier: 3.830A  pdb=" N   VAL B 314 " --> pdb=" O   ALA B 272 " (cutoff:3.500A)
      removed outlier: 6.165A  pdb=" N   TYR B 312 " --> pdb=" O   GLY B 274 " (cutoff:3.500A)
    Processing sheet with id=AA8, first strand: chain 'B' and resid 289 through 290
      removed outlier: 3.520A  pdb=" N   CYS B 333 " --> pdb=" O   GLN B 344 " (cutoff:3.500A)
    Processing sheet with id=AA9, first strand: chain 'B' and resid 381 through 385
      removed outlier: 3.599A  pdb=" N   VAL B 382 " --> pdb=" O   ALA B 420 " (cutoff:3.500A)
      removed outlier: 6.549A  pdb=" N   PHE B 418 " --> pdb=" O   ASP B 384 " (cutoff:3.500A)
    Processing sheet with id=AB1, first strand: chain 'B' and resid 392 through 396
      removed outlier: 3.794A  pdb=" N   THR B 440 " --> pdb=" O   SER B 394 " (cutoff:3.500A)
    Processing sheet with id=AB2, first strand: chain 'B' and resid 466 through 470
      removed outlier: 3.608A  pdb=" N   ASP B 466 " --> pdb=" O   THR B 490 " (cutoff:3.500A)
      removed outlier: 3.531A  pdb=" N   THR B 490 " --> pdb=" O   ASP B 466 " (cutoff:3.500A)
      removed outlier: 3.789A  pdb=" N   THR B 486 " --> pdb=" O   LEU B 470 " (cutoff:3.500A)
      removed outlier: 3.803A  pdb=" N   SER B 532 " --> pdb=" O   CYS B 487 " (cutoff:3.500A)
      removed outlier: 3.944A  pdb=" N   VAL B 489 " --> pdb=" O   ALA B 530 " (cutoff:3.500A)
      removed outlier: 6.216A  pdb=" N   TYR B 528 " --> pdb=" O   GLY B 491 " (cutoff:3.500A)
    Processing sheet with id=AB3, first strand: chain 'B' and resid 506 through 507
      removed outlier: 3.798A  pdb=" N   GLN B 503 " --> pdb=" O   GLN B 506 " (cutoff:3.500A)
      removed outlier: 3.639A  pdb=" N   GLN B 500 " --> pdb=" O   VAL B 550 " (cutoff:3.500A)
    Processing sheet with id=AB4, first strand: chain 'D' and resid 248 through 252
      removed outlier: 4.122A  pdb=" N   THR D 273 " --> pdb=" O   LYS D 248 " (cutoff:3.500A)
      removed outlier: 3.860A  pdb=" N   ILE D 269 " --> pdb=" O   PHE D 252 " (cutoff:3.500A)
      removed outlier: 5.904A  pdb=" N   ILE D 269 " --> pdb=" O   LEU D 318 " (cutoff:3.500A)
      removed outlier: 6.995A  pdb=" N   LEU D 318 " --> pdb=" O   ILE D 269 " (cutoff:3.500A)
      removed outlier: 5.393A  pdb=" N   GLN D 271 " --> pdb=" O   SER D 316 " (cutoff:3.500A)
      removed outlier: 7.511A  pdb=" N   SER D 316 " --> pdb=" O   GLN D 271 " (cutoff:3.500A)
      removed outlier: 4.172A  pdb=" N   THR D 273 " --> pdb=" O   VAL D 314 " (cutoff:3.500A)
      removed outlier: 6.608A  pdb=" N   VAL D 314 " --> pdb=" O   THR D 273 " (cutoff:3.500A)
    Processing sheet with id=AB5, first strand: chain 'D' and resid 248 through 252
      removed outlier: 4.122A  pdb=" N   THR D 273 " --> pdb=" O   LYS D 248 " (cutoff:3.500A)
      removed outlier: 3.860A  pdb=" N   ILE D 269 " --> pdb=" O   PHE D 252 " (cutoff:3.500A)
      removed outlier: 5.904A  pdb=" N   ILE D 269 " --> pdb=" O   LEU D 318 " (cutoff:3.500A)
      removed outlier: 6.995A  pdb=" N   LEU D 318 " --> pdb=" O   ILE D 269 " (cutoff:3.500A)
      removed outlier: 5.393A  pdb=" N   GLN D 271 " --> pdb=" O   SER D 316 " (cutoff:3.500A)
      removed outlier: 7.511A  pdb=" N   SER D 316 " --> pdb=" O   GLN D 271 " (cutoff:3.500A)
      removed outlier: 4.172A  pdb=" N   THR D 273 " --> pdb=" O   VAL D 314 " (cutoff:3.500A)
      removed outlier: 6.608A  pdb=" N   VAL D 314 " --> pdb=" O   THR D 273 " (cutoff:3.500A)
    Processing sheet with id=AB6, first strand: chain 'D' and resid 265 through 266
    Processing sheet with id=AB7, first strand: chain 'D' and resid 281 through 283
      removed outlier: 3.587A  pdb=" N   HIS D 337 " --> pdb=" O   LEU D 340 " (cutoff:3.500A)
    Processing sheet with id=AB8, first strand: chain 'D' and resid 331 through 332
    Processing sheet with id=AB9, first strand: chain 'D' and resid 360 through 362
      removed outlier: 3.564A  pdb=" N   GLY D 422 " --> pdb=" O   CYS D 380 " (cutoff:3.500A)
    Processing sheet with id=AC1, first strand: chain 'D' and resid 392 through 396
    Processing sheet with id=AC2, first strand: chain 'D' and resid 466 through 470
      removed outlier: 3.526A  pdb=" N   ASP D 466 " --> pdb=" O   THR D 490 " (cutoff:3.500A)
      removed outlier: 3.679A  pdb=" N   LEU D 488 " --> pdb=" O   TYR D 468 " (cutoff:3.500A)
      removed outlier: 3.508A  pdb=" N   THR D 486 " --> pdb=" O   LEU D 470 " (cutoff:3.500A)
      removed outlier: 4.838A  pdb=" N   TYR D 528 " --> pdb=" O   GLY D 491 " (cutoff:3.500A)
    Processing sheet with id=AC3, first strand: chain 'D' and resid 501 through 502

    245 hydrogen bonds defined for protein.
    642 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: 2.35

  Time building geometry restraints manager: 2.26 seconds

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

  Histogram of bond lengths:
        1.21 -     1.34: 2477
        1.34 -     1.46: 1954
        1.46 -     1.59: 3589
        1.59 -     1.71: 0
        1.71 -     1.84: 56
  Bond restraints: 8076
  Sorted by residual:
  bond pdb=" C   VAL D 351 "
       pdb=" N   PRO D 352 "
    ideal  model  delta    sigma   weight residual
    1.330  1.366 -0.036 1.19e-02 7.06e+03 8.96e+00
  bond pdb=" CA  TYR D 468 "
       pdb=" CB  TYR D 468 "
    ideal  model  delta    sigma   weight residual
    1.527  1.477  0.050 1.75e-02 3.27e+03 8.08e+00
  bond pdb=" CB  TRP C  47 "
       pdb=" CG  TRP C  47 "
    ideal  model  delta    sigma   weight residual
    1.498  1.431  0.067 3.10e-02 1.04e+03 4.63e+00
  bond pdb=" CB  VAL C 142 "
       pdb=" CG2 VAL C 142 "
    ideal  model  delta    sigma   weight residual
    1.521  1.457  0.064 3.30e-02 9.18e+02 3.77e+00
  bond pdb=" CB  PHE D 594 "
       pdb=" CG  PHE D 594 "
    ideal  model  delta    sigma   weight residual
    1.502  1.459  0.043 2.30e-02 1.89e+03 3.46e+00
  ... (remaining 8071 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     2.18: 10379
        2.18 -     4.36: 526
        4.36 -     6.54: 69
        6.54 -     8.73: 22
        8.73 -    10.91: 9
  Bond angle restraints: 11005
  Sorted by residual:
  angle pdb=" C   ASP A 135 "
        pdb=" N   MET A 136 "
        pdb=" CA  MET A 136 "
      ideal   model   delta    sigma   weight residual
     121.54  132.17  -10.63 1.91e+00 2.74e-01 3.10e+01
  angle pdb=" C   GLU D 545 "
        pdb=" N   THR D 546 "
        pdb=" CA  THR D 546 "
      ideal   model   delta    sigma   weight residual
     121.54  131.29   -9.75 1.91e+00 2.74e-01 2.61e+01
  angle pdb=" N   VAL A 158 "
        pdb=" CA  VAL A 158 "
        pdb=" C   VAL A 158 "
      ideal   model   delta    sigma   weight residual
     108.88  119.79  -10.91 2.16e+00 2.14e-01 2.55e+01
  angle pdb=" N   GLU B 570 "
        pdb=" CA  GLU B 570 "
        pdb=" C   GLU B 570 "
      ideal   model   delta    sigma   weight residual
     110.80  100.66   10.14 2.13e+00 2.20e-01 2.27e+01
  angle pdb=" C   LEU A  70 "
        pdb=" N   HIS A  71 "
        pdb=" CA  HIS A  71 "
      ideal   model   delta    sigma   weight residual
     121.19  128.51   -7.32 1.59e+00 3.96e-01 2.12e+01
  ... (remaining 11000 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    15.52: 4494
       15.52 -    31.04: 283
       31.04 -    46.56: 76
       46.56 -    62.07: 6
       62.07 -    77.59: 2
  Dihedral angle restraints: 4861
    sinusoidal: 1937
      harmonic: 2924
  Sorted by residual:
  dihedral pdb=" CA  VAL D 351 "
           pdb=" C   VAL D 351 "
           pdb=" N   PRO D 352 "
           pdb=" CA  PRO D 352 "
      ideal   model   delta  harmonic     sigma   weight residual
    -180.00 -131.04  -48.96     0      5.00e+00 4.00e-02 9.59e+01
  dihedral pdb=" CA  GLN A 127 "
           pdb=" C   GLN A 127 "
           pdb=" N   PRO A 128 "
           pdb=" CA  PRO A 128 "
      ideal   model   delta  harmonic     sigma   weight residual
    -180.00 -136.05  -43.95     0      5.00e+00 4.00e-02 7.73e+01
  dihedral pdb=" CA  GLU B 577 "
           pdb=" C   GLU B 577 "
           pdb=" N   GLU B 578 "
           pdb=" CA  GLU B 578 "
      ideal   model   delta  harmonic     sigma   weight residual
    -180.00 -140.80  -39.20     0      5.00e+00 4.00e-02 6.15e+01
  ... (remaining 4858 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.089: 1073
       0.089 -    0.179: 168
       0.179 -    0.268: 12
       0.268 -    0.358: 0
       0.358 -    0.447: 1
  Chirality restraints: 1254
  Sorted by residual:
  chirality pdb=" CB  ILE B 358 "
            pdb=" CA  ILE B 358 "
            pdb=" CG1 ILE B 358 "
            pdb=" CG2 ILE B 358 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.64    2.20    0.45 2.00e-01 2.50e+01 5.00e+00
  chirality pdb=" CB  VAL B 497 "
            pdb=" CA  VAL B 497 "
            pdb=" CG1 VAL B 497 "
            pdb=" CG2 VAL B 497 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.63   -2.38   -0.25 2.00e-01 2.50e+01 1.57e+00
  chirality pdb=" CB  VAL A  38 "
            pdb=" CA  VAL A  38 "
            pdb=" CG1 VAL A  38 "
            pdb=" CG2 VAL A  38 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.63   -2.39   -0.24 2.00e-01 2.50e+01 1.39e+00
  ... (remaining 1251 not shown)

  Planarity restraints: 1419
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   SER B 509 "   -0.052 5.00e-02 4.00e+02   7.81e-02 9.76e+00
        pdb=" N   PRO B 510 "    0.135 5.00e-02 4.00e+02
        pdb=" CA  PRO B 510 "   -0.040 5.00e-02 4.00e+02
        pdb=" CD  PRO B 510 "   -0.043 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CA  GLU B 577 "   -0.014 2.00e-02 2.50e+03   2.91e-02 8.48e+00
        pdb=" C   GLU B 577 "    0.050 2.00e-02 2.50e+03
        pdb=" O   GLU B 577 "   -0.019 2.00e-02 2.50e+03
        pdb=" N   GLU B 578 "   -0.017 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   HIS D 413 "   -0.044 5.00e-02 4.00e+02   6.64e-02 7.06e+00
        pdb=" N   PRO D 414 "    0.115 5.00e-02 4.00e+02
        pdb=" CA  PRO D 414 "   -0.034 5.00e-02 4.00e+02
        pdb=" CD  PRO D 414 "   -0.037 5.00e-02 4.00e+02
  ... (remaining 1416 not shown)

  Histogram of nonbonded interaction distances:
        2.21 -     2.75: 1021
        2.75 -     3.29: 7339
        3.29 -     3.82: 12572
        3.82 -     4.36: 13578
        4.36 -     4.90: 23414
  Nonbonded interactions: 57924
  Sorted by model distance:
  nonbonded pdb=" O   THR D 546 "
            pdb=" OG1 THR D 564 "
     model   vdw
     2.212 3.040
  nonbonded pdb=" O   PHE D 599 "
            pdb=" OG1 THR D 603 "
     model   vdw
     2.234 3.040
  nonbonded pdb=" OG1 THR B 396 "
            pdb=" OG1 THR B 438 "
     model   vdw
     2.263 3.040
  nonbonded pdb=" O   MET B 502 "
            pdb=" OG1 THR B 548 "
     model   vdw
     2.268 3.040
  nonbonded pdb=" O   LEU D 583 "
            pdb=" OG1 THR D 586 "
     model   vdw
     2.272 3.040
  ... (remaining 57919 not shown)

  NOTE: a complete listing of the restraints can be obtained by requesting
        output of .geo file.
Find NCS groups from input model
Time spend for trying shortcut: 0.00
Found NCS groups:
ncs_group {
  reference = (chain 'B' and (resid 242 through 352 or (resid 353 through 355 and (name N or n \ 
ame CA or name C or name O or name CB )) or resid 356 through 357 or (resid 358  \ 
and (name N or name CA or name C or name O or name CB )) or resid 359 through 60 \ 
7))
  selection = (chain 'D' and (resid 242 through 255 or (resid 256 and (name N or name CA or na \ 
me C or name O or name CB )) or resid 257 through 348 or (resid 349 and (name N  \ 
or name CA or name C or name O or name CB )) or resid 350 through 607))
}

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:                  0.010
  Normalize map: mean=0, sd=1:             1.420
  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:          0.330
  Check model and map are aligned:         0.060
  Set scattering table:                    0.080
  Process input model:                     22.290
  Find NCS groups from input model:        0.270
  Set up NCS constraints:                  0.030
  Set refine NCS operators:                0.000
  Adjust number of macro_cycles:           0.000
  Reset NCS operators:                     0.000
  Extract rigid body selections:           0.000
  Check and reset occupancies:             0.000
  Load rotamer database and sin/cos tables:3.040
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   27.540
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7908
moved from start:          0.0000

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.008   0.085   8076  Z= 0.529
  Angle     :  1.115  10.908  11005  Z= 0.600
  Chirality :  0.062   0.447   1254
  Planarity :  0.008   0.078   1419
  Dihedral  : 10.989  77.592   2933
  Min Nonbonded Distance : 2.212

Molprobity Statistics.
  All-atom Clashscore : 8.21
  Ramachandran Plot:
    Outliers :  0.20 %
    Allowed  : 13.19 %
    Favored  : 86.61 %
  Rotamer:
    Outliers :  0.68 %
    Allowed  :  4.75 %
    Favored  : 94.57 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 10.94 %
    Cis-general     : 0.00 %
    Twisted Proline : 3.12 %
    Twisted General : 0.43 %

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: -4.84 (0.21), residues: 1001
  helix: -3.07 (0.27), residues: 156
  sheet: -3.04 (0.30), residues: 240
  loop : -3.48 (0.21), residues: 605

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.024   0.003   TRP D 541 
 HIS   0.013   0.003   HIS A  71 
 PHE   0.026   0.003   PHE C 145 
 TYR   0.037   0.004   TYR C  66 
 ARG   0.006   0.001   ARG B 359 

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

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

  2002 Ramachandran restraints generated.
    1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2002 Ramachandran restraints generated.
    1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  148 residues out of total 892 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 6
    poor density    : 142
  time to evaluate  : 0.923 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: C   96 MET cc_start: 0.7860 (mtt) cc_final: 0.7251 (mtt)
REVERT: B  502 MET cc_start: 0.7947 (mmm) cc_final: 0.7654 (mtm)
REVERT: D  395 TRP cc_start: 0.8311 (m100) cc_final: 0.7553 (m100)
REVERT: D  513 TYR cc_start: 0.7339 (p90) cc_final: 0.6647 (p90)
  outliers start: 6
  outliers final: 2
  residues processed: 147
  average time/residue: 0.2044
  time to fit residues: 40.4000
Evaluate side-chains
  81 residues out of total 892 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 2
    poor density    : 79
  time to evaluate  : 0.894 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 98
   random chunks:
   chunk 82 optimal weight:   20.0000
   chunk 74 optimal weight:    1.9990
   chunk 41 optimal weight:    0.9980
   chunk 25 optimal weight:    3.9990
   chunk 50 optimal weight:    0.9990
   chunk 39 optimal weight:    5.9990
   chunk 76 optimal weight:    0.0980
   chunk 29 optimal weight:   20.0000
   chunk 46 optimal weight:   10.0000
   chunk 57 optimal weight:    0.8980
   chunk 88 optimal weight:    0.7980
   overall best weight:    0.7582

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

Flipped N/Q/H residues before XYZ refinement:
C 127 ASN
B 406 HIS
** B 443 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 582 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
D 271 GLN
** D 413 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4085 r_free = 0.4085 target = 0.128480 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 40)----------------|
| r_work = 0.3583 r_free = 0.3583 target = 0.096551 restraints weight = 23549.220|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 26)----------------|
| r_work = 0.3507 r_free = 0.3507 target = 0.094192 restraints weight = 18905.036|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 24)----------------|
| r_work = 0.3508 r_free = 0.3508 target = 0.094132 restraints weight = 22636.662|
|-----------------------------------------------------------------------------|
r_work (final): 0.3478
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7496
moved from start:          0.2591

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.050   8076  Z= 0.196
  Angle     :  0.731   9.434  11005  Z= 0.381
  Chirality :  0.047   0.182   1254
  Planarity :  0.006   0.057   1419
  Dihedral  :  6.530  32.518   1074
  Min Nonbonded Distance : 2.500

Molprobity Statistics.
  All-atom Clashscore : 8.72
  Ramachandran Plot:
    Outliers :  0.30 %
    Allowed  : 10.49 %
    Favored  : 89.21 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  3.17 %
    Favored  : 96.83 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 10.94 %
    Cis-general     : 0.00 %
    Twisted Proline : 3.12 %
    Twisted General : 0.11 %

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: -4.00 (0.24), residues: 1001
  helix: -1.40 (0.34), residues: 177
  sheet: -2.51 (0.30), residues: 259
  loop : -3.26 (0.23), residues: 565

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.011   0.001   TRP D 541 
 HIS   0.003   0.001   HIS A  36 
 PHE   0.016   0.001   PHE D 580 
 TYR   0.012   0.001   TYR C  66 
 ARG   0.004   0.001   ARG D 359 

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

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

  2002 Ramachandran restraints generated.
    1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2002 Ramachandran restraints generated.
    1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  112 residues out of total 892 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 112
  time to evaluate  : 0.878 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  144 ILE cc_start: 0.8565 (mm) cc_final: 0.8363 (mm)
REVERT: A  148 GLU cc_start: 0.8097 (tt0) cc_final: 0.7810 (tt0)
REVERT: C   96 MET cc_start: 0.7622 (mtt) cc_final: 0.7294 (mtt)
REVERT: B  502 MET cc_start: 0.7518 (mmm) cc_final: 0.6729 (mtt)
REVERT: D  513 TYR cc_start: 0.7248 (p90) cc_final: 0.6903 (p90)
  outliers start: 0
  outliers final: 0
  residues processed: 112
  average time/residue: 0.2017
  time to fit residues: 30.8249
Evaluate side-chains
  72 residues out of total 892 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 72
  time to evaluate  : 0.862 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 98
   random chunks:
   chunk 96 optimal weight:    3.9990
   chunk 47 optimal weight:    6.9990
   chunk 7 optimal weight:   10.0000
   chunk 37 optimal weight:    0.0770
   chunk 88 optimal weight:    1.9990
   chunk 10 optimal weight:    7.9990
   chunk 85 optimal weight:    3.9990
   chunk 74 optimal weight:    1.9990
   chunk 29 optimal weight:   40.0000
   chunk 11 optimal weight:    5.9990
   chunk 70 optimal weight:   20.0000
   overall best weight:    2.4146

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

Flipped N/Q/H residues before XYZ refinement:
A  53 GLN
** A  94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
B 406 HIS
** B 443 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 582 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
D 343 GLN
** D 413 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
D 476 GLN

Total number of N/Q/H flips: 4

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4043 r_free = 0.4043 target = 0.125344 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 52)----------------|
| r_work = 0.3289 r_free = 0.3289 target = 0.081979 restraints weight = 22986.917|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 26)----------------|
| r_work = 0.3311 r_free = 0.3311 target = 0.083268 restraints weight = 17357.233|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 24)----------------|
| r_work = 0.3307 r_free = 0.3307 target = 0.083013 restraints weight = 13617.504|
|-----------------------------------------------------------------------------|
r_work (final): 0.3244
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7837
moved from start:          0.2955

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.046   8076  Z= 0.311
  Angle     :  0.746   8.229  11005  Z= 0.387
  Chirality :  0.046   0.184   1254
  Planarity :  0.005   0.052   1419
  Dihedral  :  6.282  30.618   1074
  Min Nonbonded Distance : 2.486

Molprobity Statistics.
  All-atom Clashscore : 9.75
  Ramachandran Plot:
    Outliers :  0.20 %
    Allowed  : 12.69 %
    Favored  : 87.11 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  3.85 %
    Favored  : 96.15 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 10.94 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.11 %

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: -3.59 (0.24), residues: 1001
  helix: -0.75 (0.36), residues: 171
  sheet: -2.46 (0.30), residues: 258
  loop : -2.96 (0.24), residues: 572

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.016   0.002   TRP D 584 
 HIS   0.009   0.002   HIS B 406 
 PHE   0.023   0.002   PHE B 594 
 TYR   0.018   0.002   TYR C  66 
 ARG   0.005   0.001   ARG D 359 

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

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

  2002 Ramachandran restraints generated.
    1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2002 Ramachandran restraints generated.
    1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  93 residues out of total 892 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 93
  time to evaluate  : 0.854 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  144 ILE cc_start: 0.8686 (mm) cc_final: 0.8450 (mm)
REVERT: C   67 MET cc_start: 0.6570 (pmm) cc_final: 0.6314 (pmm)
REVERT: C   96 MET cc_start: 0.7797 (mtt) cc_final: 0.7299 (mtt)
REVERT: B  446 LEU cc_start: 0.8141 (tp) cc_final: 0.7852 (tp)
REVERT: B  502 MET cc_start: 0.7682 (mmm) cc_final: 0.7080 (mtt)
  outliers start: 0
  outliers final: 0
  residues processed: 93
  average time/residue: 0.1801
  time to fit residues: 23.7183
Evaluate side-chains
  66 residues out of total 892 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 66
  time to evaluate  : 0.814 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 98
   random chunks:
   chunk 15 optimal weight:    0.8980
   chunk 19 optimal weight:    2.9990
   chunk 73 optimal weight:    1.9990
   chunk 31 optimal weight:    0.9990
   chunk 79 optimal weight:   20.0000
   chunk 25 optimal weight:    3.9990
   chunk 24 optimal weight:    4.9990
   chunk 84 optimal weight:    0.8980
   chunk 1 optimal weight:    9.9990
   chunk 28 optimal weight:    8.9990
   chunk 89 optimal weight:    0.0030
   overall best weight:    0.9594

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

Flipped N/Q/H residues before XYZ refinement:
A  53 GLN
** A  94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
B 406 HIS
** B 443 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 582 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
D 343 GLN
** D 413 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4086 r_free = 0.4086 target = 0.128260 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 48)----------------|
| r_work = 0.3400 r_free = 0.3400 target = 0.087607 restraints weight = 22868.525|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 30)----------------|
| r_work = 0.3406 r_free = 0.3406 target = 0.088105 restraints weight = 17757.516|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 23)----------------|
| r_work = 0.3396 r_free = 0.3396 target = 0.087679 restraints weight = 13628.786|
|-----------------------------------------------------------------------------|
r_work (final): 0.3336
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7705
moved from start:          0.3361

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.030   8076  Z= 0.179
  Angle     :  0.655   9.868  11005  Z= 0.337
  Chirality :  0.045   0.169   1254
  Planarity :  0.005   0.047   1419
  Dihedral  :  5.665  28.161   1074
  Min Nonbonded Distance : 2.548

Molprobity Statistics.
  All-atom Clashscore : 7.44
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  9.69 %
    Favored  : 90.31 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  3.05 %
    Favored  : 96.95 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 10.94 %
    Cis-general     : 0.11 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -3.12 (0.25), residues: 1001
  helix: -0.29 (0.37), residues: 177
  sheet: -2.02 (0.32), residues: 241
  loop : -2.78 (0.24), residues: 583

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.023   0.001   TRP D 584 
 HIS   0.004   0.001   HIS A  71 
 PHE   0.016   0.001   PHE D 580 
 TYR   0.010   0.001   TYR C  66 
 ARG   0.005   0.000   ARG D 359 

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

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

  2002 Ramachandran restraints generated.
    1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2002 Ramachandran restraints generated.
    1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  96 residues out of total 892 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 96
  time to evaluate  : 0.933 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  131 ARG cc_start: 0.6997 (tmm-80) cc_final: 0.6392 (tmt170)
REVERT: A  144 ILE cc_start: 0.8615 (mm) cc_final: 0.8322 (mm)
REVERT: C  163 MET cc_start: 0.9015 (mmp) cc_final: 0.8770 (ppp)
REVERT: C  165 GLN cc_start: 0.8985 (tt0) cc_final: 0.8732 (tt0)
REVERT: B  446 LEU cc_start: 0.8071 (tp) cc_final: 0.7786 (tp)
REVERT: D  599 PHE cc_start: 0.8708 (t80) cc_final: 0.8401 (t80)
  outliers start: 0
  outliers final: 0
  residues processed: 96
  average time/residue: 0.1758
  time to fit residues: 24.0769
Evaluate side-chains
  67 residues out of total 892 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 67
  time to evaluate  : 0.834 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 98
   random chunks:
   chunk 71 optimal weight:   20.0000
   chunk 91 optimal weight:    4.9990
   chunk 92 optimal weight:    1.9990
   chunk 26 optimal weight:   30.0000
   chunk 65 optimal weight:   20.0000
   chunk 72 optimal weight:   20.0000
   chunk 76 optimal weight:    9.9990
   chunk 16 optimal weight:    5.9990
   chunk 37 optimal weight:    4.9990
   chunk 7 optimal weight:   10.0000
   chunk 60 optimal weight:    0.8980
   overall best weight:    3.7788

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

Flipped N/Q/H residues before XYZ refinement:
A  53 GLN
A  71 HIS
** A  94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** A 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
C 165 GLN
** B 443 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 582 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
D 343 GLN
** D 413 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 4

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4011 r_free = 0.4011 target = 0.123275 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 50)----------------|
| r_work = 0.3244 r_free = 0.3244 target = 0.080044 restraints weight = 23083.346|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 28)----------------|
| r_work = 0.3248 r_free = 0.3248 target = 0.080262 restraints weight = 16939.620|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 27)----------------|
| r_work = 0.3243 r_free = 0.3243 target = 0.080141 restraints weight = 13421.955|
|-----------------------------------------------------------------------------|
r_work (final): 0.3200
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7883
moved from start:          0.3482

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.007   0.075   8076  Z= 0.450
  Angle     :  0.806   8.380  11005  Z= 0.417
  Chirality :  0.047   0.187   1254
  Planarity :  0.006   0.053   1419
  Dihedral  :  6.199  28.246   1074
  Min Nonbonded Distance : 2.468

Molprobity Statistics.
  All-atom Clashscore : 11.61
  Ramachandran Plot:
    Outliers :  0.20 %
    Allowed  : 13.59 %
    Favored  : 86.21 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  3.51 %
    Favored  : 96.49 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 10.94 %
    Cis-general     : 0.11 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -3.16 (0.25), residues: 1001
  helix: -0.16 (0.38), residues: 171
  sheet: -2.11 (0.32), residues: 250
  loop : -2.81 (0.24), residues: 580

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.020   0.002   TRP C  78 
 HIS   0.012   0.002   HIS A  71 
 PHE   0.024   0.002   PHE D 594 
 TYR   0.022   0.002   TYR C 120 
 ARG   0.005   0.001   ARG D 359 

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

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

  2002 Ramachandran restraints generated.
    1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2002 Ramachandran restraints generated.
    1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  88 residues out of total 892 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 88
  time to evaluate  : 0.848 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  144 ILE cc_start: 0.8765 (mm) cc_final: 0.8435 (mm)
REVERT: C   67 MET cc_start: 0.7097 (pmm) cc_final: 0.6692 (pmm)
REVERT: C  113 ARG cc_start: 0.7554 (ptt180) cc_final: 0.7083 (ptt90)
REVERT: C  165 GLN cc_start: 0.9076 (tt0) cc_final: 0.8806 (tt0)
REVERT: B  446 LEU cc_start: 0.8147 (tp) cc_final: 0.7862 (tp)
REVERT: D  262 ASN cc_start: 0.9101 (t0) cc_final: 0.8859 (m-40)
REVERT: D  599 PHE cc_start: 0.8782 (t80) cc_final: 0.8405 (t80)
  outliers start: 0
  outliers final: 0
  residues processed: 88
  average time/residue: 0.1714
  time to fit residues: 22.0064
Evaluate side-chains
  67 residues out of total 892 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 67
  time to evaluate  : 0.847 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 98
   random chunks:
   chunk 36 optimal weight:   50.0000
   chunk 54 optimal weight:    2.9990
   chunk 13 optimal weight:    0.7980
   chunk 79 optimal weight:   20.0000
   chunk 70 optimal weight:    8.9990
   chunk 28 optimal weight:   30.0000
   chunk 88 optimal weight:    3.9990
   chunk 52 optimal weight:    1.9990
   chunk 96 optimal weight:    0.6980
   chunk 56 optimal weight:    0.8980
   chunk 41 optimal weight:    0.7980
   overall best weight:    1.0382

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

Flipped N/Q/H residues before XYZ refinement:
A  53 GLN
** A  94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** A 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
B 406 HIS
B 443 HIS
** B 582 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** D 413 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4069 r_free = 0.4069 target = 0.127300 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 45)----------------|
| r_work = 0.3353 r_free = 0.3353 target = 0.085358 restraints weight = 22262.497|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 32)----------------|
| r_work = 0.3364 r_free = 0.3364 target = 0.086200 restraints weight = 15454.940|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 40)----------------|
| r_work = 0.3365 r_free = 0.3365 target = 0.086354 restraints weight = 12587.351|
|-----------------------------------------------------------------------------|
r_work (final): 0.3314
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7732
moved from start:          0.3733

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.041   8076  Z= 0.190
  Angle     :  0.670  11.058  11005  Z= 0.343
  Chirality :  0.045   0.182   1254
  Planarity :  0.005   0.057   1419
  Dihedral  :  5.649  26.314   1074
  Min Nonbonded Distance : 2.532

Molprobity Statistics.
  All-atom Clashscore : 8.66
  Ramachandran Plot:
    Outliers :  0.10 %
    Allowed  : 10.19 %
    Favored  : 89.71 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  2.04 %
    Favored  : 97.96 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 10.94 %
    Cis-general     : 0.11 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -2.89 (0.25), residues: 1001
  helix: -0.02 (0.37), residues: 178
  sheet: -1.75 (0.34), residues: 219
  loop : -2.72 (0.24), residues: 604

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.019   0.001   TRP D 584 
 HIS   0.007   0.001   HIS D 443 
 PHE   0.019   0.001   PHE B 594 
 TYR   0.027   0.002   TYR B 388 
 ARG   0.005   0.000   ARG D 359 

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

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

  2002 Ramachandran restraints generated.
    1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2002 Ramachandran restraints generated.
    1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  91 residues out of total 892 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 91
  time to evaluate  : 0.922 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  131 ARG cc_start: 0.7390 (tmm-80) cc_final: 0.6651 (tmt170)
REVERT: A  144 ILE cc_start: 0.8718 (mm) cc_final: 0.8365 (mm)
REVERT: C   67 MET cc_start: 0.6876 (pmm) cc_final: 0.6546 (pmm)
REVERT: C  113 ARG cc_start: 0.7378 (ptt180) cc_final: 0.7003 (ptt90)
REVERT: C  165 GLN cc_start: 0.8999 (tt0) cc_final: 0.8668 (tt0)
REVERT: B  406 HIS cc_start: 0.6794 (p90) cc_final: 0.6577 (p-80)
REVERT: B  446 LEU cc_start: 0.8095 (tp) cc_final: 0.7821 (tp)
REVERT: B  502 MET cc_start: 0.7217 (mmt) cc_final: 0.6856 (mtt)
REVERT: D  262 ASN cc_start: 0.9090 (t0) cc_final: 0.8826 (m-40)
REVERT: D  599 PHE cc_start: 0.8776 (t80) cc_final: 0.8432 (t80)
  outliers start: 0
  outliers final: 0
  residues processed: 91
  average time/residue: 0.2080
  time to fit residues: 25.9062
Evaluate side-chains
  67 residues out of total 892 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 67
  time to evaluate  : 0.924 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 98
   random chunks:
   chunk 90 optimal weight:    0.0980
   chunk 93 optimal weight:    0.9990
   chunk 14 optimal weight:    1.9990
   chunk 86 optimal weight:    4.9990
   chunk 92 optimal weight:    0.6980
   chunk 33 optimal weight:   30.0000
   chunk 28 optimal weight:   10.0000
   chunk 89 optimal weight:    3.9990
   chunk 75 optimal weight:    0.9990
   chunk 12 optimal weight:   10.0000
   chunk 56 optimal weight:    1.9990
   overall best weight:    0.9586

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

Flipped N/Q/H residues before XYZ refinement:
** B 582 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
D 343 GLN
** D 413 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4083 r_free = 0.4083 target = 0.128081 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 48)----------------|
| r_work = 0.3338 r_free = 0.3338 target = 0.084534 restraints weight = 22360.165|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 31)----------------|
| r_work = 0.3365 r_free = 0.3365 target = 0.086231 restraints weight = 16462.991|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 32)----------------|
| r_work = 0.3366 r_free = 0.3366 target = 0.086250 restraints weight = 12279.560|
|-----------------------------------------------------------------------------|
r_work (final): 0.3311
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7741
moved from start:          0.3935

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.039   8076  Z= 0.186
  Angle     :  0.661   9.243  11005  Z= 0.336
  Chirality :  0.045   0.274   1254
  Planarity :  0.005   0.050   1419
  Dihedral  :  5.486  27.233   1074
  Min Nonbonded Distance : 2.480

Molprobity Statistics.
  All-atom Clashscore : 7.95
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  : 10.79 %
    Favored  : 89.21 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  1.70 %
    Favored  : 98.30 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 10.94 %
    Cis-general     : 0.11 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -2.74 (0.25), residues: 1001
  helix:  0.13 (0.37), residues: 180
  sheet: -1.53 (0.34), residues: 236
  loop : -2.71 (0.24), residues: 585

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.016   0.001   TRP D 584 
 HIS   0.004   0.001   HIS A  71 
 PHE   0.024   0.001   PHE B 594 
 TYR   0.010   0.001   TYR C  66 
 ARG   0.004   0.000   ARG A 126 

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

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

  2002 Ramachandran restraints generated.
    1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2002 Ramachandran restraints generated.
    1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  90 residues out of total 892 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 90
  time to evaluate  : 0.838 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  131 ARG cc_start: 0.7347 (tmm-80) cc_final: 0.6629 (tmt170)
REVERT: A  144 ILE cc_start: 0.8759 (mm) cc_final: 0.8387 (mm)
REVERT: C   67 MET cc_start: 0.6817 (pmm) cc_final: 0.6423 (pmm)
REVERT: C  113 ARG cc_start: 0.7386 (ptt180) cc_final: 0.7114 (ptt90)
REVERT: C  165 GLN cc_start: 0.8922 (tt0) cc_final: 0.8689 (tt0)
REVERT: B  446 LEU cc_start: 0.8082 (tp) cc_final: 0.7821 (tp)
REVERT: B  502 MET cc_start: 0.6921 (mmt) cc_final: 0.6358 (mtt)
REVERT: D  262 ASN cc_start: 0.9079 (t0) cc_final: 0.8840 (m-40)
REVERT: D  349 MET cc_start: 0.8566 (mpp) cc_final: 0.8363 (mpp)
REVERT: D  599 PHE cc_start: 0.8761 (t80) cc_final: 0.8455 (t80)
  outliers start: 0
  outliers final: 0
  residues processed: 90
  average time/residue: 0.1840
  time to fit residues: 23.3293
Evaluate side-chains
  66 residues out of total 892 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 66
  time to evaluate  : 0.986 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 98
   random chunks:
   chunk 14 optimal weight:    0.7980
   chunk 45 optimal weight:    5.9990
   chunk 65 optimal weight:    5.9990
   chunk 77 optimal weight:    6.9990
   chunk 12 optimal weight:    8.9990
   chunk 28 optimal weight:    2.9990
   chunk 23 optimal weight:    1.9990
   chunk 31 optimal weight:   20.0000
   chunk 24 optimal weight:    0.6980
   chunk 5 optimal weight:    0.0970
   chunk 83 optimal weight:   10.0000
   overall best weight:    1.3182

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

Flipped N/Q/H residues before XYZ refinement:
** A  94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** A 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 582 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** D 413 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 0

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4075 r_free = 0.4075 target = 0.127437 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 43)----------------|
| r_work = 0.3338 r_free = 0.3338 target = 0.084455 restraints weight = 22720.981|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 34)----------------|
| r_work = 0.3329 r_free = 0.3329 target = 0.084073 restraints weight = 17945.644|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 24)----------------|
| r_work = 0.3341 r_free = 0.3341 target = 0.084781 restraints weight = 14420.567|
|-----------------------------------------------------------------------------|
r_work (final): 0.3285
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7771
moved from start:          0.4048

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.037   8076  Z= 0.208
  Angle     :  0.662   9.336  11005  Z= 0.338
  Chirality :  0.045   0.254   1254
  Planarity :  0.005   0.047   1419
  Dihedral  :  5.384  25.667   1074
  Min Nonbonded Distance : 2.462

Molprobity Statistics.
  All-atom Clashscore : 8.27
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  : 10.89 %
    Favored  : 89.11 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  1.36 %
    Favored  : 98.64 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 10.94 %
    Cis-general     : 0.11 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -2.62 (0.26), residues: 1001
  helix:  0.28 (0.37), residues: 180
  sheet: -1.43 (0.33), residues: 242
  loop : -2.67 (0.24), residues: 579

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.021   0.001   TRP D 584 
 HIS   0.004   0.001   HIS A  71 
 PHE   0.016   0.001   PHE D 437 
 TYR   0.012   0.001   TYR C  66 
 ARG   0.005   0.000   ARG D 359 

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

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

  2002 Ramachandran restraints generated.
    1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2002 Ramachandran restraints generated.
    1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  90 residues out of total 892 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 90
  time to evaluate  : 0.925 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  109 GLN cc_start: 0.8002 (tt0) cc_final: 0.7612 (tm-30)
REVERT: A  144 ILE cc_start: 0.8839 (mm) cc_final: 0.8461 (mm)
REVERT: C   67 MET cc_start: 0.6743 (pmm) cc_final: 0.6531 (pmm)
REVERT: C  113 ARG cc_start: 0.7366 (ptt180) cc_final: 0.7150 (ptt90)
REVERT: C  163 MET cc_start: 0.8996 (mmp) cc_final: 0.8690 (tmm)
REVERT: B  446 LEU cc_start: 0.8112 (tp) cc_final: 0.7860 (tp)
REVERT: B  502 MET cc_start: 0.7220 (mmt) cc_final: 0.6499 (mtt)
REVERT: B  566 ASP cc_start: 0.7634 (t70) cc_final: 0.7388 (t70)
REVERT: D  262 ASN cc_start: 0.9051 (t0) cc_final: 0.8800 (m-40)
REVERT: D  599 PHE cc_start: 0.8782 (t80) cc_final: 0.8478 (t80)
  outliers start: 0
  outliers final: 0
  residues processed: 90
  average time/residue: 0.1998
  time to fit residues: 25.3092
Evaluate side-chains
  69 residues out of total 892 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 69
  time to evaluate  : 0.915 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 98
   random chunks:
   chunk 72 optimal weight:    0.0030
   chunk 66 optimal weight:    9.9990
   chunk 90 optimal weight:    0.5980
   chunk 39 optimal weight:    4.9990
   chunk 91 optimal weight:    0.5980
   chunk 27 optimal weight:    9.9990
   chunk 93 optimal weight:    3.9990
   chunk 33 optimal weight:   30.0000
   chunk 64 optimal weight:   10.0000
   chunk 62 optimal weight:    0.3980
   chunk 89 optimal weight:    0.9990
   overall best weight:    0.5192

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

Flipped N/Q/H residues before XYZ refinement:
A  94 GLN
** A 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 582 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** D 413 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** D 531 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4103 r_free = 0.4103 target = 0.129447 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 51)----------------|
| r_work = 0.3382 r_free = 0.3382 target = 0.086714 restraints weight = 22456.360|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 30)----------------|
| r_work = 0.3402 r_free = 0.3402 target = 0.088011 restraints weight = 15976.879|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 32)----------------|
| r_work = 0.3406 r_free = 0.3406 target = 0.088198 restraints weight = 12006.667|
|-----------------------------------------------------------------------------|
r_work (final): 0.3346
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7692
moved from start:          0.4309

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.039   8076  Z= 0.165
  Angle     :  0.648   9.097  11005  Z= 0.328
  Chirality :  0.044   0.232   1254
  Planarity :  0.004   0.050   1419
  Dihedral  :  5.182  24.879   1074
  Min Nonbonded Distance : 2.423

Molprobity Statistics.
  All-atom Clashscore : 7.25
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  9.69 %
    Favored  : 90.31 %
  Rotamer:
    Outliers :  0.11 %
    Allowed  :  0.57 %
    Favored  : 99.32 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 10.94 %
    Cis-general     : 0.11 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -2.43 (0.26), residues: 1001
  helix:  0.44 (0.38), residues: 180
  sheet: -1.31 (0.32), residues: 257
  loop : -2.57 (0.25), residues: 564

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.035   0.001   TRP D 584 
 HIS   0.004   0.001   HIS A  71 
 PHE   0.020   0.001   PHE B 594 
 TYR   0.006   0.001   TYR C  66 
 ARG   0.004   0.000   ARG D 359 

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

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

  2002 Ramachandran restraints generated.
    1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2002 Ramachandran restraints generated.
    1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  95 residues out of total 892 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 1
    poor density    : 94
  time to evaluate  : 0.901 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  131 ARG cc_start: 0.7360 (tmm-80) cc_final: 0.6414 (tmt170)
REVERT: A  144 ILE cc_start: 0.8819 (mm) cc_final: 0.8474 (mm)
REVERT: C   67 MET cc_start: 0.6497 (pmm) cc_final: 0.6270 (pmm)
REVERT: B  446 LEU cc_start: 0.8029 (tp) cc_final: 0.7770 (tp)
REVERT: B  566 ASP cc_start: 0.7567 (t70) cc_final: 0.7290 (t70)
REVERT: D  262 ASN cc_start: 0.9042 (t0) cc_final: 0.8825 (m110)
REVERT: D  548 THR cc_start: 0.7352 (t) cc_final: 0.6986 (t)
REVERT: D  599 PHE cc_start: 0.8763 (t80) cc_final: 0.8484 (t80)
  outliers start: 1
  outliers final: 0
  residues processed: 95
  average time/residue: 0.1861
  time to fit residues: 25.1600
Evaluate side-chains
  68 residues out of total 892 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 68
  time to evaluate  : 1.006 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 98
   random chunks:
   chunk 96 optimal weight:    0.9980
   chunk 49 optimal weight:    1.9990
   chunk 34 optimal weight:   20.0000
   chunk 27 optimal weight:   10.0000
   chunk 0 optimal weight:    7.9990
   chunk 73 optimal weight:    8.9990
   chunk 50 optimal weight:    0.9980
   chunk 44 optimal weight:    0.8980
   chunk 53 optimal weight:    0.7980
   chunk 26 optimal weight:    6.9990
   chunk 41 optimal weight:    4.9990
   overall best weight:    1.1382

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

Flipped N/Q/H residues before XYZ refinement:
** A  94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** A 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
C 165 GLN
** B 582 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** D 413 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4088 r_free = 0.4088 target = 0.128412 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 47)----------------|
| r_work = 0.3365 r_free = 0.3365 target = 0.086108 restraints weight = 22555.816|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 28)----------------|
| r_work = 0.3376 r_free = 0.3376 target = 0.086433 restraints weight = 17433.635|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 27)----------------|
| r_work = 0.3363 r_free = 0.3363 target = 0.085945 restraints weight = 13730.129|
|-----------------------------------------------------------------------------|
r_work (final): 0.3309
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7733
moved from start:          0.4369

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.040   8076  Z= 0.199
  Angle     :  0.659   8.653  11005  Z= 0.334
  Chirality :  0.044   0.246   1254
  Planarity :  0.004   0.048   1419
  Dihedral  :  5.155  24.970   1074
  Min Nonbonded Distance : 2.459

Molprobity Statistics.
  All-atom Clashscore : 8.21
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  : 10.19 %
    Favored  : 89.81 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  0.23 %
    Favored  : 99.77 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 10.94 %
    Cis-general     : 0.11 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -2.34 (0.26), residues: 1001
  helix:  0.56 (0.38), residues: 180
  sheet: -1.25 (0.33), residues: 253
  loop : -2.52 (0.25), residues: 568

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.030   0.001   TRP D 584 
 HIS   0.004   0.001   HIS A  71 
 PHE   0.020   0.001   PHE B 594 
 TYR   0.014   0.001   TYR B 388 
 ARG   0.004   0.000   ARG D 359 

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

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

  2002 Ramachandran restraints generated.
    1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2002 Ramachandran restraints generated.
    1001 Oldfield, 0 Emsley, 1001 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  92 residues out of total 892 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 92
  time to evaluate  : 0.930 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  109 GLN cc_start: 0.7946 (tt0) cc_final: 0.7630 (tm-30)
REVERT: A  131 ARG cc_start: 0.7263 (tmm-80) cc_final: 0.6372 (tmt170)
REVERT: A  144 ILE cc_start: 0.8833 (mm) cc_final: 0.8506 (mm)
REVERT: C  113 ARG cc_start: 0.7284 (ptt180) cc_final: 0.7057 (ptt90)
REVERT: B  446 LEU cc_start: 0.8076 (tp) cc_final: 0.7800 (tp)
REVERT: B  566 ASP cc_start: 0.7518 (t70) cc_final: 0.7267 (t70)
REVERT: D  599 PHE cc_start: 0.8830 (t80) cc_final: 0.8549 (t80)
  outliers start: 0
  outliers final: 0
  residues processed: 92
  average time/residue: 0.1965
  time to fit residues: 25.5640
Evaluate side-chains
  68 residues out of total 892 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 68
  time to evaluate  : 0.930 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 98
   random chunks:
   chunk 94 optimal weight:    0.7980
   chunk 45 optimal weight:    6.9990
   chunk 57 optimal weight:    0.2980
   chunk 11 optimal weight:    1.9990
   chunk 59 optimal weight:    2.9990
   chunk 54 optimal weight:    2.9990
   chunk 42 optimal weight:    1.9990
   chunk 95 optimal weight:    0.4980
   chunk 15 optimal weight:    1.9990
   chunk 24 optimal weight:    2.9990
   chunk 58 optimal weight:    2.9990
   overall best weight:    1.1184

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

Flipped N/Q/H residues before XYZ refinement:
A  60 ASN
** A  94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** A 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 582 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** D 413 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4099 r_free = 0.4099 target = 0.129349 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 46)----------------|
| r_work = 0.3379 r_free = 0.3379 target = 0.086769 restraints weight = 21973.261|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 29)----------------|
| r_work = 0.3392 r_free = 0.3392 target = 0.087475 restraints weight = 16226.513|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 32)----------------|
| r_work = 0.3397 r_free = 0.3397 target = 0.087968 restraints weight = 12102.254|
|-----------------------------------------------------------------------------|
r_work (final): 0.3333
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7715
moved from start:          0.4508

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.039   8076  Z= 0.192
  Angle     :  0.661  10.661  11005  Z= 0.336
  Chirality :  0.044   0.231   1254
  Planarity :  0.004   0.050   1419
  Dihedral  :  5.057  24.574   1074
  Min Nonbonded Distance : 2.199

Molprobity Statistics.
  All-atom Clashscore : 7.57
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  9.69 %
    Favored  : 90.31 %
  Rotamer:
    Outliers :  0.11 %
    Allowed  :  0.11 %
    Favored  : 99.77 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 10.94 %
    Cis-general     : 0.11 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -2.25 (0.26), residues: 1001
  helix:  0.66 (0.38), residues: 183
  sheet: -1.14 (0.33), residues: 253
  loop : -2.51 (0.25), residues: 565

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.025   0.001   TRP D 584 
 HIS   0.004   0.001   HIS A  71 
 PHE   0.018   0.001   PHE B 594 
 TYR   0.010   0.001   TYR C 133 
 ARG   0.003   0.000   ARG D 359 
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 2519.14 seconds
wall clock time: 44 minutes 34.29 seconds (2674.29 seconds total)