Starting phenix.real_space_refine
on Wed Sep 17 19:02:03 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/8xln_38454/09_2025/8xln_38454.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/8xln_38454/09_2025/8xln_38454.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=3.78
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    model {
      file = "/net/cci-nas-00/data/ceres_data/8xln_38454/09_2025/8xln_38454.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/8xln_38454/09_2025/8xln_38454.cif"
    real_map_files = "/net/cci-nas-00/data/ceres_data/8xln_38454/09_2025/8xln_38454.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/8xln_38454/09_2025/8xln_38454.map"
  }
  resolution = 3.78
  write_initial_geo_file = False
  refinement {
    macro_cycles = 10
  }


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

Validating inputs
Origin is already at (0, 0, 0), no shifts will be applied
-------------------------------------------------------------------------------
Processing inputs
*****************
Set random seed
  Set to: 0
Set model cs if undefined
Decide on map wrapping
  Map wrapping is set to: False
Normalize map: mean=0, sd=1
  Input map: mean=   0.000 sd=   0.013
Set stop_for_unknowns flag
  Set to: True
Assert model is a single copy model
Assert all atoms have isotropic ADPs
  Anisotropic ADP refinement not supported. Converting 4904 atoms to isotropic.
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      37      5.16       5
     C    4211      2.51       5
     N    1073      2.21       5
     O    1272      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 3 residue(s): 0.01s

  Monomer Library directory:
    "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5805/lib/python3.9/site-packages/chem_data/mon_lib"
  Total number of atoms: 6593
  Number of models: 1
  Model: ""
    Number of chains: 8
    Chain: "D"
      Number of atoms: 4862
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 596, 4862
          Classifications: {'peptide': 596}
          Link IDs: {'PTRANS': 27, 'TRANS': 568}
    Chain: "A"
      Number of atoms: 1533
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 193, 1533
          Classifications: {'peptide': 193}
          Link IDs: {'PTRANS': 13, 'TRANS': 179}
    Chain: "E"
      Number of atoms: 28
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 2, 28
          Unusual residues: {'NAG': 2}
          Classifications: {'undetermined': 2}
          Link IDs: {None: 1}
          Unresolved non-hydrogen bonds: 2
          Unresolved non-hydrogen angles: 4
          Unresolved non-hydrogen dihedrals: 6
          Unresolved non-hydrogen chiralities: 2
    Chain: "F"
      Number of atoms: 28
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 2, 28
          Unusual residues: {'NAG': 2}
          Classifications: {'undetermined': 2}
          Link IDs: {None: 1}
          Unresolved non-hydrogen bonds: 2
          Unresolved non-hydrogen angles: 4
          Unresolved non-hydrogen dihedrals: 6
          Unresolved non-hydrogen chiralities: 2
    Chain: "G"
      Number of atoms: 39
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 3, 39
          Unusual residues: {'BMA': 1, 'NAG': 2}
          Classifications: {'undetermined': 3}
          Link IDs: {None: 2}
          Unresolved non-hydrogen bonds: 3
          Unresolved non-hydrogen angles: 6
          Unresolved non-hydrogen dihedrals: 9
          Unresolved non-hydrogen chiralities: 3
    Chain: "H"
      Number of atoms: 61
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 5, 61
          Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2}
          Classifications: {'undetermined': 5}
          Link IDs: {None: 4}
          Unresolved non-hydrogen bonds: 5
          Unresolved non-hydrogen angles: 10
          Unresolved non-hydrogen dihedrals: 15
          Unresolved non-hydrogen chiralities: 5
    Chain: "D"
      Number of atoms: 28
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 2, 28
          Unusual residues: {'NAG': 2}
          Classifications: {'undetermined': 2}
          Link IDs: {None: 1}
          Unresolved non-hydrogen bonds: 2
          Unresolved non-hydrogen angles: 4
          Unresolved non-hydrogen dihedrals: 6
          Unresolved non-hydrogen chiralities: 2
    Chain: "A"
      Number of atoms: 14
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 1, 14
          Unusual residues: {'NAG': 1}
          Classifications: {'undetermined': 1}
          Unresolved non-hydrogen bonds: 1
          Unresolved non-hydrogen angles: 2
          Unresolved non-hydrogen dihedrals: 3
          Unresolved non-hydrogen chiralities: 1
  Time building chain proxies: 1.77, per 1000 atoms: 0.27
  Number of scatterers: 6593
  At special positions: 0
  Unit cell: (75.375, 102.51, 110.55, 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      37     16.00
     O    1272      8.00
     N    1073      7.00
     C    4211      6.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=7, symmetry=0
    Simple disulfide: pdb=" SG  CYS D 133 " - pdb=" SG  CYS D 141 " distance=2.04
    Simple disulfide: pdb=" SG  CYS D 344 " - pdb=" SG  CYS D 361 " distance=2.03
    Simple disulfide: pdb=" SG  CYS D 530 " - pdb=" SG  CYS D 542 " distance=2.03
    Simple disulfide: pdb=" SG  CYS A 336 " - pdb=" SG  CYS A 361 " distance=2.03
    Simple disulfide: pdb=" SG  CYS A 379 " - pdb=" SG  CYS A 432 " distance=2.03
    Simple disulfide: pdb=" SG  CYS A 391 " - pdb=" SG  CYS A 525 " distance=2.03
    Simple disulfide: pdb=" SG  CYS A 480 " - pdb=" SG  CYS A 488 " 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
  Links applied
    ALPHA1-3
      " BMA H   3 " - " MAN H   4 "
    ALPHA1-6
      " BMA H   3 " - " MAN H   5 "
    BETA1-4
      " NAG E   1 " - " NAG E   2 "
      " NAG F   1 " - " NAG F   2 "
      " NAG G   1 " - " NAG G   2 "
      " NAG G   2 " - " BMA G   3 "
      " NAG H   1 " - " NAG H   2 "
      " NAG H   2 " - " BMA H   3 "
    NAG-ASN
      " NAG A1301 " - " ASN A 343 "
      " NAG D 701 " - " ASN D 322 "
      " NAG D 702 " - " ASN D 432 "
      " NAG E   1 " - " ASN D  53 "
      " NAG F   1 " - " ASN D 546 "
      " NAG G   1 " - " ASN D  90 "
      " NAG H   1 " - " ASN D 103 "
  Time building additional restraints: 0.66
  Conformation dependent library (CDL) restraints added in 328.9 milliseconds
  
  Enol-peptide restraints added in 715.3 nanoseconds
  

  1570 Ramachandran restraints generated.
    785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  1490

  Finding SS restraints...
    Secondary structure from input PDB file:
      33 helices and 4 sheets defined
      54.6% alpha, 5.1% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 0.21
  Creating SS restraints...
    Processing helix  chain 'D' and resid 20 through 53
      removed outlier: 3.827A  pdb=" N   HIS D  34 " --> pdb=" O   ASP D  30 " (cutoff:3.500A)
      removed outlier: 4.363A  pdb=" N   ASP D  38 " --> pdb=" O   HIS D  34 " (cutoff:3.500A)
      removed outlier: 4.200A  pdb=" N   LEU D  39 " --> pdb=" O   GLU D  35 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 55 through 80
    Processing helix  chain 'D' and resid 90 through 105
      removed outlier: 3.581A  pdb=" N   LYS D  94 " --> pdb=" O   ASN D  90 " (cutoff:3.500A)
      removed outlier: 3.565A  pdb=" N   GLN D  96 " --> pdb=" O   THR D  92 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 112 through 129
    Processing helix  chain 'D' and resid 146 through 155
      removed outlier: 4.285A  pdb=" N   GLU D 150 " --> pdb=" O   PRO D 146 " (cutoff:3.500A)
      removed outlier: 3.925A  pdb=" N   MET D 152 " --> pdb=" O   LEU D 148 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 157 through 172
      removed outlier: 3.852A  pdb=" N   ARG D 169 " --> pdb=" O   TRP D 165 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 175 through 194
      removed outlier: 4.119A  pdb=" N   LEU D 179 " --> pdb=" O   GLN D 175 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 198 through 205
    Processing helix  chain 'D' and resid 219 through 252
      removed outlier: 4.449A  pdb=" N   ILE D 223 " --> pdb=" O   ARG D 219 " (cutoff:3.500A)
      removed outlier: 3.906A  pdb=" N   GLU D 224 " --> pdb=" O   GLY D 220 " (cutoff:3.500A)
      Proline residue:  D 235  - end of helix
    Processing helix  chain 'D' and resid 275 through 279
    Processing helix  chain 'D' and resid 293 through 301
      removed outlier: 3.807A  pdb=" N   MET D 297 " --> pdb=" O   VAL D 293 " (cutoff:3.500A)
      removed outlier: 3.787A  pdb=" N   VAL D 298 " --> pdb=" O   THR D 294 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 303 through 318
    Processing helix  chain 'D' and resid 324 through 331
    Processing helix  chain 'D' and resid 365 through 385
      removed outlier: 3.692A  pdb=" N   GLY D 377 " --> pdb=" O   HIS D 373 " (cutoff:3.500A)
      removed outlier: 3.735A  pdb=" N   HIS D 378 " --> pdb=" O   HIS D 374 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 386 through 388
      No H-bonds generated for 'chain 'D' and resid 386 through 388'
    Processing helix  chain 'D' and resid 389 through 393
    Processing helix  chain 'D' and resid 399 through 412
      removed outlier: 4.019A  pdb=" N   GLY D 405 " --> pdb=" O   HIS D 401 " (cutoff:3.500A)
      removed outlier: 4.032A  pdb=" N   MET D 408 " --> pdb=" O   VAL D 404 " (cutoff:3.500A)
      removed outlier: 3.752A  pdb=" N   SER D 409 " --> pdb=" O   GLY D 405 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 414 through 422
    Processing helix  chain 'D' and resid 431 through 447
      removed outlier: 4.007A  pdb=" N   THR D 445 " --> pdb=" O   LYS D 441 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 448 through 466
      removed outlier: 4.326A  pdb=" N   PHE D 452 " --> pdb=" O   GLY D 448 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 469 through 471
      No H-bonds generated for 'chain 'D' and resid 469 through 471'
    Processing helix  chain 'D' and resid 472 through 485
      removed outlier: 3.756A  pdb=" N   VAL D 485 " --> pdb=" O   LYS D 481 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 498 through 502
    Processing helix  chain 'D' and resid 503 through 508
    Processing helix  chain 'D' and resid 513 through 533
      removed outlier: 3.852A  pdb=" N   THR D 519 " --> pdb=" O   TYR D 515 " (cutoff:3.500A)
      removed outlier: 4.217A  pdb=" N   LEU D 520 " --> pdb=" O   TYR D 516 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 548 through 561
      removed outlier: 3.974A  pdb=" N   GLN D 552 " --> pdb=" O   THR D 548 " (cutoff:3.500A)
      removed outlier: 3.936A  pdb=" N   MET D 557 " --> pdb=" O   LYS D 553 " (cutoff:3.500A)
      removed outlier: 4.169A  pdb=" N   LEU D 560 " --> pdb=" O   ASN D 556 " (cutoff:3.500A)
      removed outlier: 4.181A  pdb=" N   GLY D 561 " --> pdb=" O   MET D 557 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 565 through 575
    Processing helix  chain 'D' and resid 581 through 599
      Proline residue:  D 590  - end of helix
    Processing helix  chain 'A' and resid 337 through 343
      removed outlier: 4.074A  pdb=" N   VAL A 341 " --> pdb=" O   PRO A 337 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 366 through 371
      removed outlier: 3.776A  pdb=" N   PHE A 371 " --> pdb=" O   ILE A 368 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 386 through 390
      removed outlier: 3.688A  pdb=" N   ASP A 389 " --> pdb=" O   LYS A 386 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 405 through 410
    Processing helix  chain 'A' and resid 416 through 421
    Processing sheet with id=AA1, first strand: chain 'D' and resid 347 through 350
      removed outlier: 3.774A  pdb=" N   ARG D 357 " --> pdb=" O   TRP D 349 " (cutoff:3.500A)
    Processing sheet with id=AA2, first strand: chain 'A' and resid 356 through 358
      removed outlier: 3.605A  pdb=" N   ILE A 358 " --> pdb=" O   VAL A 395 " (cutoff:3.500A)
      removed outlier: 4.232A  pdb=" N   VAL A 395 " --> pdb=" O   ILE A 358 " (cutoff:3.500A)
      removed outlier: 4.076A  pdb=" N   ASN A 394 " --> pdb=" O   GLU A 516 " (cutoff:3.500A)
      removed outlier: 3.564A  pdb=" N   LYS A 378 " --> pdb=" O   VAL A 433 " (cutoff:3.500A)
    Processing sheet with id=AA3, first strand: chain 'A' and resid 452 through 453
    Processing sheet with id=AA4, first strand: chain 'A' and resid 473 through 474

    300 hydrogen bonds defined for protein.
    846 hydrogen bond angles defined for protein.
    Restraints generated for nucleic acids:
      0 hydrogen bonds
      0 hydrogen bond angles
      0 basepair planarities
      0 basepair parallelities
      0 stacking parallelities
  Total time for adding SS restraints: 0.98

  Time building geometry restraints manager: 0.85 seconds

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

  Histogram of bond lengths:
        1.23 -     1.35: 2079
        1.35 -     1.47: 1780
        1.47 -     1.59: 2860
        1.59 -     1.71: 0
        1.71 -     1.83: 58
  Bond restraints: 6777
  Sorted by residual:
  bond pdb=" C   HIS D 265 "
       pdb=" N   LEU D 266 "
    ideal  model  delta    sigma   weight residual
    1.334  1.311  0.024 1.52e-02 4.33e+03 2.43e+00
  bond pdb=" C1  NAG H   2 "
       pdb=" O5  NAG H   2 "
    ideal  model  delta    sigma   weight residual
    1.406  1.437 -0.031 2.00e-02 2.50e+03 2.33e+00
  bond pdb=" C1  NAG E   1 "
       pdb=" O5  NAG E   1 "
    ideal  model  delta    sigma   weight residual
    1.406  1.436 -0.030 2.00e-02 2.50e+03 2.24e+00
  bond pdb=" C1  BMA H   3 "
       pdb=" C2  BMA H   3 "
    ideal  model  delta    sigma   weight residual
    1.519  1.549 -0.030 2.00e-02 2.50e+03 2.18e+00
  bond pdb=" C1  NAG E   2 "
       pdb=" O5  NAG E   2 "
    ideal  model  delta    sigma   weight residual
    1.406  1.435 -0.029 2.00e-02 2.50e+03 2.14e+00
  ... (remaining 6772 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     1.67: 8950
        1.67 -     3.34: 214
        3.34 -     5.00: 38
        5.00 -     6.67: 12
        6.67 -     8.34: 1
  Bond angle restraints: 9215
  Sorted by residual:
  angle pdb=" C   CYS D 133 "
        pdb=" CA  CYS D 133 "
        pdb=" CB  CYS D 133 "
      ideal   model   delta    sigma   weight residual
     110.42  116.59   -6.17 1.99e+00 2.53e-01 9.62e+00
  angle pdb=" C   ALA D 264 "
        pdb=" N   HIS D 265 "
        pdb=" CA  HIS D 265 "
      ideal   model   delta    sigma   weight residual
     121.54  127.44   -5.90 1.91e+00 2.74e-01 9.54e+00
  angle pdb=" CA  LEU D 162 "
        pdb=" CB  LEU D 162 "
        pdb=" CG  LEU D 162 "
      ideal   model   delta    sigma   weight residual
     116.30  124.64   -8.34 3.50e+00 8.16e-02 5.68e+00
  angle pdb=" C   ALA D 384 "
        pdb=" N   TYR D 385 "
        pdb=" CA  TYR D 385 "
      ideal   model   delta    sigma   weight residual
     122.65  118.78    3.87 1.66e+00 3.63e-01 5.42e+00
  angle pdb=" C   GLN D 102 "
        pdb=" N   ASN D 103 "
        pdb=" CA  ASN D 103 "
      ideal   model   delta    sigma   weight residual
     122.31  117.77    4.54 2.00e+00 2.50e-01 5.15e+00
  ... (remaining 9210 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    21.62: 3821
       21.62 -    43.23: 293
       43.23 -    64.85: 42
       64.85 -    86.46: 29
       86.46 -   108.08: 11
  Dihedral angle restraints: 4196
    sinusoidal: 1876
      harmonic: 2320
  Sorted by residual:
  dihedral pdb=" CB  CYS A 480 "
           pdb=" SG  CYS A 480 "
           pdb=" SG  CYS A 488 "
           pdb=" CB  CYS A 488 "
      ideal   model   delta sinusoidal    sigma   weight residual
     -86.00 -175.25   89.25     1      1.00e+01 1.00e-02 9.47e+01
  dihedral pdb=" CB  CYS A 391 "
           pdb=" SG  CYS A 391 "
           pdb=" SG  CYS A 525 "
           pdb=" CB  CYS A 525 "
      ideal   model   delta sinusoidal    sigma   weight residual
     -86.00 -171.32   85.32     1      1.00e+01 1.00e-02 8.82e+01
  dihedral pdb=" CA  ARG A 403 "
           pdb=" C   ARG A 403 "
           pdb=" N   GLY A 404 "
           pdb=" CA  GLY A 404 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  159.56   20.44     0      5.00e+00 4.00e-02 1.67e+01
  ... (remaining 4193 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.054: 827
       0.054 -    0.107: 170
       0.107 -    0.161: 12
       0.161 -    0.215: 0
       0.215 -    0.268: 2
  Chirality restraints: 1011
  Sorted by residual:
  chirality pdb=" C5  BMA G   3 "
            pdb=" C4  BMA G   3 "
            pdb=" C6  BMA G   3 "
            pdb=" O5  BMA G   3 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.27   -2.54    0.27 2.00e-01 2.50e+01 1.80e+00
  chirality pdb=" C5  BMA H   3 "
            pdb=" C4  BMA H   3 "
            pdb=" C6  BMA H   3 "
            pdb=" O5  BMA H   3 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.27   -2.54    0.26 2.00e-01 2.50e+01 1.75e+00
  chirality pdb=" CA  ASN D 103 "
            pdb=" N   ASN D 103 "
            pdb=" C   ASN D 103 "
            pdb=" CB  ASN D 103 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.35    0.16 2.00e-01 2.50e+01 6.25e-01
  ... (remaining 1008 not shown)

  Planarity restraints: 1178
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   LYS D 234 "    0.040 5.00e-02 4.00e+02   6.09e-02 5.93e+00
        pdb=" N   PRO D 235 "   -0.105 5.00e-02 4.00e+02
        pdb=" CA  PRO D 235 "    0.031 5.00e-02 4.00e+02
        pdb=" CD  PRO D 235 "    0.034 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   GLU D 145 "   -0.038 5.00e-02 4.00e+02   5.75e-02 5.29e+00
        pdb=" N   PRO D 146 "    0.099 5.00e-02 4.00e+02
        pdb=" CA  PRO D 146 "   -0.030 5.00e-02 4.00e+02
        pdb=" CD  PRO D 146 "   -0.032 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CB  ASN D 103 "    0.020 2.00e-02 2.50e+03   1.94e-02 4.69e+00
        pdb=" CG  ASN D 103 "   -0.030 2.00e-02 2.50e+03
        pdb=" OD1 ASN D 103 "    0.007 2.00e-02 2.50e+03
        pdb=" ND2 ASN D 103 "   -0.014 2.00e-02 2.50e+03
        pdb=" C1  NAG H   1 "    0.017 2.00e-02 2.50e+03
  ... (remaining 1175 not shown)

  Histogram of nonbonded interaction distances:
        2.16 -     2.71: 201
        2.71 -     3.26: 6861
        3.26 -     3.80: 10402
        3.80 -     4.35: 12276
        4.35 -     4.90: 21018
  Nonbonded interactions: 50758
  Sorted by model distance:
  nonbonded pdb=" O   ILE D 151 "
            pdb=" OG  SER D 155 "
     model   vdw
     2.162 3.040
  nonbonded pdb=" OG  SER D 317 "
            pdb=" O   SER D 545 "
     model   vdw
     2.258 3.040
  nonbonded pdb=" O   ASN A 334 "
            pdb=" N   VAL A 362 "
     model   vdw
     2.276 3.120
  nonbonded pdb=" O   PHE D 327 "
            pdb=" OG  SER D 331 "
     model   vdw
     2.329 3.040
  nonbonded pdb=" O   MET D 152 "
            pdb=" NH2 ARG D 161 "
     model   vdw
     2.355 3.120
  ... (remaining 50753 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 'E'
  selection = chain 'F'
}

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:             3.720
  Set stop_for_unknowns flag:              0.000
  Assert model is a single copy model:     0.000
  Assert all atoms have isotropic ADPs:    0.030
  Construct map_model_manager:             0.010
  Extract box with map and model:          0.130
  Check model and map are aligned:         0.020
  Set scattering table:                    0.030
  Process input model:                     8.140
  Find NCS groups from input model:        0.040
  Set up NCS constraints:                  0.010
  Set refine NCS operators:                0.000
  Adjust number of macro_cycles:           0.000
  Reset NCS operators:                     0.000
  Extract rigid body selections:           0.000
  Check and reset occupancies:             0.000
  Load rotamer database and sin/cos tables:1.350
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   13.480
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8062
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   0.039   6799  Z= 0.176
  Angle     :  0.662   8.339   9274  Z= 0.320
  Chirality :  0.043   0.268   1011
  Planarity :  0.005   0.061   1171
  Dihedral  : 17.143 108.077   2685
  Min Nonbonded Distance : 2.162

Molprobity Statistics.
  All-atom Clashscore : 7.00
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  6.24 %
    Favored  : 93.76 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  0.72 %
    Favored  : 99.28 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole:  0.46 (0.31), residues: 785
  helix:  1.78 (0.27), residues: 377
  sheet:  0.15 (0.80), residues: 50
  loop : -1.34 (0.33), residues: 358

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.003   0.000   ARG D 460 
 TYR   0.027   0.001   TYR D 385 
 PHE   0.013   0.001   PHE D 369 
 TRP   0.016   0.001   TRP D 477 
 HIS   0.005   0.001   HIS D 265 

Details of bonding type rmsd
  covalent geometry    : bond        0.00369 ( 6777)
  covalent geometry    : angle       0.64676 ( 9215)
  SS BOND              : bond        0.00262 (    7)
  SS BOND              : angle       1.35150 (   14)
  hydrogen bonds       : bond        0.14482 (  300)
  hydrogen bonds       : angle       4.97075 (  846)
  link_ALPHA1-3        : bond        0.00377 (    1)
  link_ALPHA1-3        : angle       1.77605 (    3)
  link_ALPHA1-6        : bond        0.00373 (    1)
  link_ALPHA1-6        : angle       1.46731 (    3)
  link_BETA1-4         : bond        0.00516 (    6)
  link_BETA1-4         : angle       1.53806 (   18)
  link_NAG-ASN         : bond        0.00458 (    7)
  link_NAG-ASN         : angle       2.40818 (   21)

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

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

  1570 Ramachandran restraints generated.
    785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1570 Ramachandran restraints generated.
    785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  87 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 87
  time to evaluate  : 0.266 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: D  194 ASN cc_start: 0.7537 (m-40) cc_final: 0.7149 (m110)
REVERT: D  270 MET cc_start: 0.8346 (tpp) cc_final: 0.7576 (tpp)
REVERT: A  467 ASP cc_start: 0.6564 (m-30) cc_final: 0.6347 (m-30)
  outliers start: 0
  outliers final: 0
  residues processed: 87
  average time/residue: 0.0936
  time to fit residues: 10.8975
Evaluate side-chains
  51 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 51
  time to evaluate  : 0.273 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 78
   random chunks:
   chunk 49 optimal weight:    2.9990
   chunk 53 optimal weight:    0.8980
   chunk 5 optimal weight:    2.9990
   chunk 33 optimal weight:    2.9990
   chunk 65 optimal weight:    0.9990
   chunk 62 optimal weight:    4.9990
   chunk 51 optimal weight:    0.0670
   chunk 38 optimal weight:    0.7980
   chunk 61 optimal weight:    1.9990
   chunk 45 optimal weight:    0.0010
   chunk 74 optimal weight:    5.9990
   overall best weight:    0.5526

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

Flipped N/Q/H residues before XYZ refinement:
D  51 ASN
D  96 GLN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3602 r_free = 0.3602 target = 0.107504 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 41)----------------|
| r_work = 0.3233 r_free = 0.3233 target = 0.086203 restraints weight = 17566.469|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 30)----------------|
| r_work = 0.3274 r_free = 0.3274 target = 0.088547 restraints weight = 9884.454|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 35)----------------|
| r_work = 0.3305 r_free = 0.3305 target = 0.090228 restraints weight = 6892.309|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 4; iterations = 26)----------------|
| r_work = 0.3318 r_free = 0.3318 target = 0.090982 restraints weight = 5472.971|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 5; iterations = 36)----------------|
| r_work = 0.3335 r_free = 0.3335 target = 0.091950 restraints weight = 4822.625|
|-----------------------------------------------------------------------------|
r_work (final): 0.3336
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8142
moved from start:          0.0952

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.064   6799  Z= 0.126
  Angle     :  0.621   9.912   9274  Z= 0.305
  Chirality :  0.041   0.153   1011
  Planarity :  0.005   0.051   1171
  Dihedral  :  9.773  73.966   1163
  Min Nonbonded Distance : 2.461

Molprobity Statistics.
  All-atom Clashscore : 5.21
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  5.99 %
    Favored  : 94.01 %
  Rotamer:
    Outliers :  0.72 %
    Allowed  :  7.65 %
    Favored  : 91.63 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole:  0.48 (0.31), residues: 785
  helix:  1.80 (0.26), residues: 375
  sheet: -0.39 (0.72), residues: 54
  loop : -1.24 (0.33), residues: 356

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.005   0.000   ARG A 466 
 TYR   0.031   0.001   TYR D 385 
 PHE   0.014   0.001   PHE A 400 
 TRP   0.014   0.001   TRP A 436 
 HIS   0.003   0.001   HIS D 265 

Details of bonding type rmsd
  covalent geometry    : bond        0.00276 ( 6777)
  covalent geometry    : angle       0.59430 ( 9215)
  SS BOND              : bond        0.01255 (    7)
  SS BOND              : angle       2.86211 (   14)
  hydrogen bonds       : bond        0.04525 (  300)
  hydrogen bonds       : angle       4.38934 (  846)
  link_ALPHA1-3        : bond        0.01084 (    1)
  link_ALPHA1-3        : angle       2.48969 (    3)
  link_ALPHA1-6        : bond        0.00596 (    1)
  link_ALPHA1-6        : angle       2.25300 (    3)
  link_BETA1-4         : bond        0.00549 (    6)
  link_BETA1-4         : angle       1.80948 (   18)
  link_NAG-ASN         : bond        0.00459 (    7)
  link_NAG-ASN         : angle       2.32473 (   21)

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

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

  1570 Ramachandran restraints generated.
    785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1570 Ramachandran restraints generated.
    785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  70 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 65
  time to evaluate  : 0.257 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: D  249 MET cc_start: 0.8192 (tpp) cc_final: 0.7863 (ttt)
REVERT: D  270 MET cc_start: 0.7984 (tpp) cc_final: 0.7622 (tpp)
REVERT: A  467 ASP cc_start: 0.6530 (m-30) cc_final: 0.6322 (m-30)
  outliers start: 5
  outliers final: 2
  residues processed: 68
  average time/residue: 0.0698
  time to fit residues: 6.8501
Evaluate side-chains
  55 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 2
    poor density    : 53
  time to evaluate  : 0.250 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain D residue  267 LEU
Chi-restraints excluded: chain A residue  405 ASN
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 78
   random chunks:
   chunk 53 optimal weight:    0.9990
   chunk 14 optimal weight:    1.9990
   chunk 73 optimal weight:    0.8980
   chunk 58 optimal weight:    0.9980
   chunk 9 optimal weight:    2.9990
   chunk 12 optimal weight:    3.9990
   chunk 18 optimal weight:    4.9990
   chunk 48 optimal weight:    0.4980
   chunk 23 optimal weight:    0.9980
   chunk 52 optimal weight:    3.9990
   chunk 71 optimal weight:    6.9990
   overall best weight:    0.8782

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

Flipped N/Q/H residues before XYZ refinement:
D  49 ASN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3586 r_free = 0.3586 target = 0.106569 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 44)----------------|
| r_work = 0.3211 r_free = 0.3211 target = 0.085175 restraints weight = 17442.516|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 33)----------------|
| r_work = 0.3252 r_free = 0.3252 target = 0.087485 restraints weight = 9955.081|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 34)----------------|
| r_work = 0.3281 r_free = 0.3281 target = 0.089101 restraints weight = 7036.452|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 4; iterations = 39)----------------|
| r_work = 0.3301 r_free = 0.3301 target = 0.090185 restraints weight = 5589.685|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 5; iterations = 27)----------------|
| r_work = 0.3310 r_free = 0.3310 target = 0.090768 restraints weight = 4840.879|
|-----------------------------------------------------------------------------|
r_work (final): 0.3317
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8174
moved from start:          0.1222

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.035   6799  Z= 0.129
  Angle     :  0.588   8.449   9274  Z= 0.290
  Chirality :  0.041   0.167   1011
  Planarity :  0.004   0.052   1171
  Dihedral  :  8.093  65.487   1163
  Min Nonbonded Distance : 2.508

Molprobity Statistics.
  All-atom Clashscore : 4.90
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  6.37 %
    Favored  : 93.63 %
  Rotamer:
    Outliers :  1.15 %
    Allowed  :  9.96 %
    Favored  : 88.89 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole:  0.42 (0.31), residues: 785
  helix:  1.85 (0.27), residues: 375
  sheet: -0.24 (0.73), residues: 54
  loop : -1.43 (0.33), residues: 356

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.004   0.000   ARG A 466 
 TYR   0.021   0.001   TYR D 385 
 PHE   0.011   0.001   PHE D 369 
 TRP   0.011   0.001   TRP D 477 
 HIS   0.002   0.001   HIS D 378 

Details of bonding type rmsd
  covalent geometry    : bond        0.00287 ( 6777)
  covalent geometry    : angle       0.56823 ( 9215)
  SS BOND              : bond        0.00261 (    7)
  SS BOND              : angle       1.76711 (   14)
  hydrogen bonds       : bond        0.04339 (  300)
  hydrogen bonds       : angle       4.34760 (  846)
  link_ALPHA1-3        : bond        0.01096 (    1)
  link_ALPHA1-3        : angle       1.54043 (    3)
  link_ALPHA1-6        : bond        0.00684 (    1)
  link_ALPHA1-6        : angle       2.37394 (    3)
  link_BETA1-4         : bond        0.00389 (    6)
  link_BETA1-4         : angle       1.72594 (   18)
  link_NAG-ASN         : bond        0.00399 (    7)
  link_NAG-ASN         : angle       2.32434 (   21)

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

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

  1570 Ramachandran restraints generated.
    785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1570 Ramachandran restraints generated.
    785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  69 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 8
    poor density    : 61
  time to evaluate  : 0.256 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  391 CYS cc_start: 0.4288 (p) cc_final: 0.3533 (p)
  outliers start: 8
  outliers final: 5
  residues processed: 68
  average time/residue: 0.0678
  time to fit residues: 6.7625
Evaluate side-chains
  61 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 56
  time to evaluate  : 0.253 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain D residue  267 LEU
Chi-restraints excluded: chain A residue  368 ILE
Chi-restraints excluded: chain A residue  405 ASN
Chi-restraints excluded: chain A residue  408 SER
Chi-restraints excluded: chain A residue  470 THR
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 78
   random chunks:
   chunk 33 optimal weight:    3.9990
   chunk 38 optimal weight:    0.6980
   chunk 71 optimal weight:    5.9990
   chunk 28 optimal weight:    0.7980
   chunk 4 optimal weight:    5.9990
   chunk 19 optimal weight:    1.9990
   chunk 17 optimal weight:    3.9990
   chunk 25 optimal weight:    2.9990
   chunk 48 optimal weight:    0.3980
   chunk 3 optimal weight:    0.7980
   chunk 74 optimal weight:    2.9990
   overall best weight:    0.9382

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

Flipped N/Q/H residues before XYZ refinement:
** D 265 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 = 0.3578 r_free = 0.3578 target = 0.106151 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 41)----------------|
| r_work = 0.3199 r_free = 0.3199 target = 0.084540 restraints weight = 17479.814|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 36)----------------|
| r_work = 0.3242 r_free = 0.3242 target = 0.086901 restraints weight = 10033.690|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 25)----------------|
| r_work = 0.3271 r_free = 0.3271 target = 0.088473 restraints weight = 7056.210|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 4; iterations = 46)----------------|
| r_work = 0.3290 r_free = 0.3290 target = 0.089556 restraints weight = 5630.534|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 5; iterations = 28)----------------|
| r_work = 0.3299 r_free = 0.3299 target = 0.090122 restraints weight = 4865.924|
|-----------------------------------------------------------------------------|
r_work (final): 0.3298
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8186
moved from start:          0.1460

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.045   6799  Z= 0.130
  Angle     :  0.577   9.771   9274  Z= 0.287
  Chirality :  0.041   0.195   1011
  Planarity :  0.004   0.050   1171
  Dihedral  :  7.279  57.631   1163
  Min Nonbonded Distance : 2.493

Molprobity Statistics.
  All-atom Clashscore : 5.36
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  6.50 %
    Favored  : 93.50 %
  Rotamer:
    Outliers :  1.30 %
    Allowed  : 13.28 %
    Favored  : 85.43 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole:  0.43 (0.31), residues: 785
  helix:  1.83 (0.27), residues: 375
  sheet:  0.89 (0.86), residues: 42
  loop : -1.51 (0.32), residues: 368

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.003   0.000   ARG A 466 
 TYR   0.018   0.001   TYR D 385 
 PHE   0.011   0.001   PHE D 369 
 TRP   0.010   0.001   TRP D 477 
 HIS   0.003   0.001   HIS D 378 

Details of bonding type rmsd
  covalent geometry    : bond        0.00290 ( 6777)
  covalent geometry    : angle       0.55547 ( 9215)
  SS BOND              : bond        0.00346 (    7)
  SS BOND              : angle       2.14923 (   14)
  hydrogen bonds       : bond        0.04270 (  300)
  hydrogen bonds       : angle       4.29886 (  846)
  link_ALPHA1-3        : bond        0.01170 (    1)
  link_ALPHA1-3        : angle       1.76056 (    3)
  link_ALPHA1-6        : bond        0.00782 (    1)
  link_ALPHA1-6        : angle       2.49991 (    3)
  link_BETA1-4         : bond        0.00335 (    6)
  link_BETA1-4         : angle       1.53379 (   18)
  link_NAG-ASN         : bond        0.00394 (    7)
  link_NAG-ASN         : angle       2.29533 (   21)

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

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

  1570 Ramachandran restraints generated.
    785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1570 Ramachandran restraints generated.
    785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  68 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 9
    poor density    : 59
  time to evaluate  : 0.260 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: D  182 GLU cc_start: 0.7953 (tt0) cc_final: 0.7700 (tt0)
  outliers start: 9
  outliers final: 6
  residues processed: 67
  average time/residue: 0.0682
  time to fit residues: 6.7267
Evaluate side-chains
  61 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 6
    poor density    : 55
  time to evaluate  : 0.258 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain D residue  267 LEU
Chi-restraints excluded: chain D residue  468 ILE
Chi-restraints excluded: chain A residue  368 ILE
Chi-restraints excluded: chain A residue  405 ASN
Chi-restraints excluded: chain A residue  408 SER
Chi-restraints excluded: chain A residue  470 THR
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 78
   random chunks:
   chunk 69 optimal weight:    7.9990
   chunk 65 optimal weight:    1.9990
   chunk 19 optimal weight:    3.9990
   chunk 54 optimal weight:    0.0270
   chunk 71 optimal weight:    5.9990
   chunk 25 optimal weight:    4.9990
   chunk 58 optimal weight:    5.9990
   chunk 52 optimal weight:    5.9990
   chunk 24 optimal weight:    5.9990
   chunk 47 optimal weight:    1.9990
   chunk 40 optimal weight:    2.9990
   overall best weight:    2.2046

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

Flipped N/Q/H residues before XYZ refinement:
** D 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
D 340 GLN
D 378 HIS

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3516 r_free = 0.3516 target = 0.102160 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 40)----------------|
| r_work = 0.3120 r_free = 0.3120 target = 0.080296 restraints weight = 17706.470|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 33)----------------|
| r_work = 0.3160 r_free = 0.3160 target = 0.082440 restraints weight = 10334.951|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 36)----------------|
| r_work = 0.3189 r_free = 0.3189 target = 0.083940 restraints weight = 7395.967|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 4; iterations = 29)----------------|
| r_work = 0.3205 r_free = 0.3205 target = 0.084879 restraints weight = 5951.616|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 5; iterations = 34)----------------|
| r_work = 0.3218 r_free = 0.3218 target = 0.085572 restraints weight = 5212.536|
|-----------------------------------------------------------------------------|
r_work (final): 0.3213
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8284
moved from start:          0.1810

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.006   0.093   6799  Z= 0.239
  Angle     :  0.698  14.137   9274  Z= 0.352
  Chirality :  0.043   0.276   1011
  Planarity :  0.005   0.051   1171
  Dihedral  :  7.742  56.761   1163
  Min Nonbonded Distance : 2.499

Molprobity Statistics.
  All-atom Clashscore : 7.77
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  7.90 %
    Favored  : 92.10 %
  Rotamer:
    Outliers :  1.73 %
    Allowed  : 15.58 %
    Favored  : 82.68 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.05 (0.30), residues: 785
  helix:  1.46 (0.26), residues: 381
  sheet: -0.56 (0.71), residues: 60
  loop : -1.72 (0.33), residues: 344

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.003   0.001   ARG A 457 
 TYR   0.018   0.002   TYR A 351 
 PHE   0.018   0.002   PHE D 369 
 TRP   0.015   0.001   TRP D 477 
 HIS   0.005   0.001   HIS D 378 

Details of bonding type rmsd
  covalent geometry    : bond        0.00551 ( 6777)
  covalent geometry    : angle       0.66866 ( 9215)
  SS BOND              : bond        0.01445 (    7)
  SS BOND              : angle       3.51672 (   14)
  hydrogen bonds       : bond        0.05558 (  300)
  hydrogen bonds       : angle       4.71935 (  846)
  link_ALPHA1-3        : bond        0.01222 (    1)
  link_ALPHA1-3        : angle       1.30279 (    3)
  link_ALPHA1-6        : bond        0.00471 (    1)
  link_ALPHA1-6        : angle       2.58814 (    3)
  link_BETA1-4         : bond        0.00289 (    6)
  link_BETA1-4         : angle       1.52025 (   18)
  link_NAG-ASN         : bond        0.00439 (    7)
  link_NAG-ASN         : angle       2.73207 (   21)

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

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

  1570 Ramachandran restraints generated.
    785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1570 Ramachandran restraints generated.
    785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  68 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 12
    poor density    : 56
  time to evaluate  : 0.261 
Fit side-chains
   revert: symmetry clash
  outliers start: 12
  outliers final: 10
  residues processed: 67
  average time/residue: 0.0638
  time to fit residues: 6.4039
Evaluate side-chains
  64 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 10
    poor density    : 54
  time to evaluate  : 0.253 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain D residue   54 ILE
Chi-restraints excluded: chain D residue   97 LEU
Chi-restraints excluded: chain D residue  267 LEU
Chi-restraints excluded: chain D residue  468 ILE
Chi-restraints excluded: chain D residue  539 LEU
Chi-restraints excluded: chain A residue  368 ILE
Chi-restraints excluded: chain A residue  405 ASN
Chi-restraints excluded: chain A residue  408 SER
Chi-restraints excluded: chain A residue  433 VAL
Chi-restraints excluded: chain A residue  470 THR
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 78
   random chunks:
   chunk 34 optimal weight:    0.7980
   chunk 18 optimal weight:    0.7980
   chunk 72 optimal weight:    5.9990
   chunk 77 optimal weight:    0.8980
   chunk 42 optimal weight:    2.9990
   chunk 14 optimal weight:    4.9990
   chunk 21 optimal weight:    0.9980
   chunk 60 optimal weight:    0.5980
   chunk 37 optimal weight:    1.9990
   chunk 43 optimal weight:    0.7980
   chunk 44 optimal weight:    1.9990
   overall best weight:    0.7780

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

Flipped N/Q/H residues before XYZ refinement:
** D 265 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** D 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
D 378 HIS

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3558 r_free = 0.3558 target = 0.104772 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 40)----------------|
| r_work = 0.3175 r_free = 0.3175 target = 0.083198 restraints weight = 17718.004|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 27)----------------|
| r_work = 0.3218 r_free = 0.3218 target = 0.085531 restraints weight = 10117.770|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 40)----------------|
| r_work = 0.3247 r_free = 0.3247 target = 0.087088 restraints weight = 7111.141|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 4; iterations = 34)----------------|
| r_work = 0.3263 r_free = 0.3263 target = 0.088034 restraints weight = 5693.298|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 5; iterations = 26)----------------|
| r_work = 0.3271 r_free = 0.3271 target = 0.088498 restraints weight = 4972.322|
|-----------------------------------------------------------------------------|
r_work (final): 0.3274
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8219
moved from start:          0.1804

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.074   6799  Z= 0.129
  Angle     :  0.617  12.853   9274  Z= 0.305
  Chirality :  0.041   0.217   1011
  Planarity :  0.004   0.046   1171
  Dihedral  :  6.312  46.250   1163
  Min Nonbonded Distance : 2.509

Molprobity Statistics.
  All-atom Clashscore : 5.75
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  6.24 %
    Favored  : 93.76 %
  Rotamer:
    Outliers :  1.44 %
    Allowed  : 17.03 %
    Favored  : 81.53 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole:  0.25 (0.31), residues: 785
  helix:  1.78 (0.27), residues: 373
  sheet:  0.03 (0.77), residues: 52
  loop : -1.64 (0.32), residues: 360

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG A 466 
 TYR   0.016   0.001   TYR A 380 
 PHE   0.013   0.001   PHE A 400 
 TRP   0.011   0.001   TRP A 436 
 HIS   0.003   0.001   HIS D 265 

Details of bonding type rmsd
  covalent geometry    : bond        0.00298 ( 6777)
  covalent geometry    : angle       0.59411 ( 9215)
  SS BOND              : bond        0.00639 (    7)
  SS BOND              : angle       2.94356 (   14)
  hydrogen bonds       : bond        0.04378 (  300)
  hydrogen bonds       : angle       4.33335 (  846)
  link_ALPHA1-3        : bond        0.01094 (    1)
  link_ALPHA1-3        : angle       2.00955 (    3)
  link_ALPHA1-6        : bond        0.00897 (    1)
  link_ALPHA1-6        : angle       1.18247 (    3)
  link_BETA1-4         : bond        0.00394 (    6)
  link_BETA1-4         : angle       1.44780 (   18)
  link_NAG-ASN         : bond        0.00327 (    7)
  link_NAG-ASN         : angle       2.23802 (   21)

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

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

  1570 Ramachandran restraints generated.
    785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1570 Ramachandran restraints generated.
    785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  72 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 10
    poor density    : 62
  time to evaluate  : 0.262 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: D  182 GLU cc_start: 0.8076 (tt0) cc_final: 0.7782 (tt0)
REVERT: D  239 HIS cc_start: 0.7982 (t70) cc_final: 0.7692 (t70)
  outliers start: 10
  outliers final: 7
  residues processed: 71
  average time/residue: 0.0664
  time to fit residues: 6.9358
Evaluate side-chains
  66 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 7
    poor density    : 59
  time to evaluate  : 0.256 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain D residue   54 ILE
Chi-restraints excluded: chain D residue  267 LEU
Chi-restraints excluded: chain D residue  332 MET
Chi-restraints excluded: chain D residue  468 ILE
Chi-restraints excluded: chain A residue  368 ILE
Chi-restraints excluded: chain A residue  405 ASN
Chi-restraints excluded: chain A residue  470 THR
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 78
   random chunks:
   chunk 50 optimal weight:    0.9990
   chunk 54 optimal weight:    0.3980
   chunk 9 optimal weight:    0.9980
   chunk 66 optimal weight:    0.9980
   chunk 25 optimal weight:    0.0270
   chunk 32 optimal weight:    0.9980
   chunk 69 optimal weight:    0.9980
   chunk 56 optimal weight:    1.9990
   chunk 21 optimal weight:    0.9990
   chunk 6 optimal weight:    2.9990
   chunk 58 optimal weight:    4.9990
   overall best weight:    0.6838

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

Flipped N/Q/H residues before XYZ refinement:
** D 265 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** D 300 GLN ** 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 = 0.3574 r_free = 0.3574 target = 0.105510 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 42)----------------|
| r_work = 0.3193 r_free = 0.3193 target = 0.084099 restraints weight = 17426.301|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 23)----------------|
| r_work = 0.3236 r_free = 0.3236 target = 0.086349 restraints weight = 10188.041|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 39)----------------|
| r_work = 0.3264 r_free = 0.3264 target = 0.087901 restraints weight = 7278.157|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 4; iterations = 39)----------------|
| r_work = 0.3283 r_free = 0.3283 target = 0.088930 restraints weight = 5852.428|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 5; iterations = 29)----------------|
| r_work = 0.3289 r_free = 0.3289 target = 0.089299 restraints weight = 5085.834|
|-----------------------------------------------------------------------------|
r_work (final): 0.3288
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8209
moved from start:          0.1854

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.073   6799  Z= 0.126
  Angle     :  0.617  13.629   9274  Z= 0.304
  Chirality :  0.040   0.195   1011
  Planarity :  0.004   0.049   1171
  Dihedral  :  5.871  39.443   1163
  Min Nonbonded Distance : 2.521

Molprobity Statistics.
  All-atom Clashscore : 5.44
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  6.50 %
    Favored  : 93.50 %
  Rotamer:
    Outliers :  2.02 %
    Allowed  : 16.16 %
    Favored  : 81.82 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole:  0.30 (0.31), residues: 785
  helix:  1.82 (0.27), residues: 373
  sheet: -0.54 (0.71), residues: 61
  loop : -1.52 (0.33), residues: 351

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG A 466 
 TYR   0.015   0.001   TYR D 385 
 PHE   0.013   0.001   PHE A 400 
 TRP   0.010   0.001   TRP A 436 
 HIS   0.003   0.001   HIS D 265 

Details of bonding type rmsd
  covalent geometry    : bond        0.00286 ( 6777)
  covalent geometry    : angle       0.59463 ( 9215)
  SS BOND              : bond        0.00786 (    7)
  SS BOND              : angle       2.90671 (   14)
  hydrogen bonds       : bond        0.04230 (  300)
  hydrogen bonds       : angle       4.29015 (  846)
  link_ALPHA1-3        : bond        0.01067 (    1)
  link_ALPHA1-3        : angle       1.93350 (    3)
  link_ALPHA1-6        : bond        0.00891 (    1)
  link_ALPHA1-6        : angle       1.44006 (    3)
  link_BETA1-4         : bond        0.00375 (    6)
  link_BETA1-4         : angle       1.48485 (   18)
  link_NAG-ASN         : bond        0.00348 (    7)
  link_NAG-ASN         : angle       2.17348 (   21)

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

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

  1570 Ramachandran restraints generated.
    785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1570 Ramachandran restraints generated.
    785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  79 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 14
    poor density    : 65
  time to evaluate  : 0.284 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: D  182 GLU cc_start: 0.8007 (tt0) cc_final: 0.7721 (tt0)
REVERT: D  239 HIS cc_start: 0.7958 (OUTLIER) cc_final: 0.7676 (t70)
REVERT: D  249 MET cc_start: 0.8296 (tpp) cc_final: 0.8021 (mtm)
  outliers start: 14
  outliers final: 10
  residues processed: 76
  average time/residue: 0.0699
  time to fit residues: 7.7671
Evaluate side-chains
  70 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 11
    poor density    : 59
  time to evaluate  : 0.324 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain D residue   54 ILE
Chi-restraints excluded: chain D residue  239 HIS
Chi-restraints excluded: chain D residue  267 LEU
Chi-restraints excluded: chain D residue  332 MET
Chi-restraints excluded: chain D residue  468 ILE
Chi-restraints excluded: chain D residue  503 LEU
Chi-restraints excluded: chain D residue  506 VAL
Chi-restraints excluded: chain A residue  368 ILE
Chi-restraints excluded: chain A residue  405 ASN
Chi-restraints excluded: chain A residue  408 SER
Chi-restraints excluded: chain A residue  470 THR
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 78
   random chunks:
   chunk 1 optimal weight:    1.9990
   chunk 43 optimal weight:    0.9990
   chunk 54 optimal weight:    0.0770
   chunk 47 optimal weight:    0.7980
   chunk 61 optimal weight:    0.9990
   chunk 34 optimal weight:    3.9990
   chunk 58 optimal weight:    7.9990
   chunk 46 optimal weight:    0.8980
   chunk 26 optimal weight:    1.9990
   chunk 4 optimal weight:    3.9990
   chunk 71 optimal weight:    0.6980
   overall best weight:    0.6940

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

Flipped N/Q/H residues before XYZ refinement:
** D 265 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** D 300 GLN ** 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 = 0.3582 r_free = 0.3582 target = 0.106067 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 42)----------------|
| r_work = 0.3196 r_free = 0.3196 target = 0.084251 restraints weight = 17894.270|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 30)----------------|
| r_work = 0.3237 r_free = 0.3237 target = 0.086548 restraints weight = 10423.298|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 39)----------------|
| r_work = 0.3268 r_free = 0.3268 target = 0.088172 restraints weight = 7392.382|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 4; iterations = 29)----------------|
| r_work = 0.3283 r_free = 0.3283 target = 0.089079 restraints weight = 5965.734|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 5; iterations = 29)----------------|
| r_work = 0.3296 r_free = 0.3296 target = 0.089781 restraints weight = 5244.851|
|-----------------------------------------------------------------------------|
r_work (final): 0.3290
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8203
moved from start:          0.1945

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.070   6799  Z= 0.122
  Angle     :  0.606  13.161   9274  Z= 0.297
  Chirality :  0.040   0.187   1011
  Planarity :  0.004   0.047   1171
  Dihedral  :  5.570  35.731   1163
  Min Nonbonded Distance : 2.525

Molprobity Statistics.
  All-atom Clashscore : 5.21
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  6.11 %
    Favored  : 93.89 %
  Rotamer:
    Outliers :  1.88 %
    Allowed  : 17.03 %
    Favored  : 81.10 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole:  0.23 (0.31), residues: 785
  helix:  1.80 (0.27), residues: 374
  sheet: -0.67 (0.71), residues: 59
  loop : -1.59 (0.33), residues: 352

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG A 466 
 TYR   0.021   0.001   TYR D 385 
 PHE   0.012   0.001   PHE A 400 
 TRP   0.010   0.001   TRP A 436 
 HIS   0.003   0.001   HIS D 265 

Details of bonding type rmsd
  covalent geometry    : bond        0.00280 ( 6777)
  covalent geometry    : angle       0.58528 ( 9215)
  SS BOND              : bond        0.00673 (    7)
  SS BOND              : angle       2.66443 (   14)
  hydrogen bonds       : bond        0.04071 (  300)
  hydrogen bonds       : angle       4.25513 (  846)
  link_ALPHA1-3        : bond        0.01073 (    1)
  link_ALPHA1-3        : angle       1.70721 (    3)
  link_ALPHA1-6        : bond        0.00761 (    1)
  link_ALPHA1-6        : angle       1.47354 (    3)
  link_BETA1-4         : bond        0.00391 (    6)
  link_BETA1-4         : angle       1.54181 (   18)
  link_NAG-ASN         : bond        0.00345 (    7)
  link_NAG-ASN         : angle       2.08495 (   21)

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

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

  1570 Ramachandran restraints generated.
    785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1570 Ramachandran restraints generated.
    785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  76 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 13
    poor density    : 63
  time to evaluate  : 0.265 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: D  171 GLU cc_start: 0.8733 (mm-30) cc_final: 0.8455 (mm-30)
REVERT: D  182 GLU cc_start: 0.8015 (tt0) cc_final: 0.7713 (tt0)
REVERT: D  239 HIS cc_start: 0.7954 (OUTLIER) cc_final: 0.7657 (t70)
  outliers start: 13
  outliers final: 11
  residues processed: 73
  average time/residue: 0.0652
  time to fit residues: 6.9558
Evaluate side-chains
  74 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 12
    poor density    : 62
  time to evaluate  : 0.352 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain D residue   54 ILE
Chi-restraints excluded: chain D residue  239 HIS
Chi-restraints excluded: chain D residue  267 LEU
Chi-restraints excluded: chain D residue  332 MET
Chi-restraints excluded: chain D residue  468 ILE
Chi-restraints excluded: chain D residue  503 LEU
Chi-restraints excluded: chain D residue  506 VAL
Chi-restraints excluded: chain A residue  368 ILE
Chi-restraints excluded: chain A residue  405 ASN
Chi-restraints excluded: chain A residue  408 SER
Chi-restraints excluded: chain A residue  433 VAL
Chi-restraints excluded: chain A residue  470 THR
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 78
   random chunks:
   chunk 4 optimal weight:    3.9990
   chunk 43 optimal weight:    0.6980
   chunk 12 optimal weight:    8.9990
   chunk 50 optimal weight:    0.8980
   chunk 26 optimal weight:    2.9990
   chunk 38 optimal weight:    0.0060
   chunk 56 optimal weight:    1.9990
   chunk 69 optimal weight:    2.9990
   chunk 76 optimal weight:    3.9990
   chunk 70 optimal weight:    0.8980
   chunk 58 optimal weight:    0.0980
   overall best weight:    0.5196

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

Flipped N/Q/H residues before XYZ refinement:
** D 265 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** D 300 GLN ** 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 = 0.3591 r_free = 0.3591 target = 0.106663 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 45)----------------|
| r_work = 0.3206 r_free = 0.3206 target = 0.084818 restraints weight = 17732.007|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 38)----------------|
| r_work = 0.3250 r_free = 0.3250 target = 0.087218 restraints weight = 10190.378|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 38)----------------|
| r_work = 0.3278 r_free = 0.3278 target = 0.088807 restraints weight = 7184.175|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 4; iterations = 31)----------------|
| r_work = 0.3295 r_free = 0.3295 target = 0.089786 restraints weight = 5759.545|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 5; iterations = 29)----------------|
| r_work = 0.3307 r_free = 0.3307 target = 0.090505 restraints weight = 5021.467|
|-----------------------------------------------------------------------------|
r_work (final): 0.3305
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8179
moved from start:          0.2027

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.064   6799  Z= 0.114
  Angle     :  0.605  12.738   9274  Z= 0.295
  Chirality :  0.040   0.185   1011
  Planarity :  0.004   0.050   1171
  Dihedral  :  5.264  34.713   1163
  Min Nonbonded Distance : 2.513

Molprobity Statistics.
  All-atom Clashscore : 5.29
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  5.99 %
    Favored  : 94.01 %
  Rotamer:
    Outliers :  2.02 %
    Allowed  : 16.88 %
    Favored  : 81.10 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole:  0.37 (0.31), residues: 785
  helix:  1.96 (0.27), residues: 366
  sheet: -0.44 (0.80), residues: 50
  loop : -1.51 (0.32), residues: 369

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG A 466 
 TYR   0.021   0.001   TYR D 385 
 PHE   0.012   0.001   PHE A 400 
 TRP   0.010   0.001   TRP A 436 
 HIS   0.003   0.001   HIS D 265 

Details of bonding type rmsd
  covalent geometry    : bond        0.00256 ( 6777)
  covalent geometry    : angle       0.58707 ( 9215)
  SS BOND              : bond        0.00719 (    7)
  SS BOND              : angle       2.41912 (   14)
  hydrogen bonds       : bond        0.03858 (  300)
  hydrogen bonds       : angle       4.20507 (  846)
  link_ALPHA1-3        : bond        0.01006 (    1)
  link_ALPHA1-3        : angle       1.64413 (    3)
  link_ALPHA1-6        : bond        0.00752 (    1)
  link_ALPHA1-6        : angle       1.52047 (    3)
  link_BETA1-4         : bond        0.00401 (    6)
  link_BETA1-4         : angle       1.57533 (   18)
  link_NAG-ASN         : bond        0.00340 (    7)
  link_NAG-ASN         : angle       1.95561 (   21)

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

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

  1570 Ramachandran restraints generated.
    785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1570 Ramachandran restraints generated.
    785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  76 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 14
    poor density    : 62
  time to evaluate  : 0.205 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: D  162 LEU cc_start: 0.7837 (mt) cc_final: 0.7577 (mt)
REVERT: D  171 GLU cc_start: 0.8735 (mm-30) cc_final: 0.8461 (mm-30)
REVERT: D  182 GLU cc_start: 0.8052 (tt0) cc_final: 0.7751 (tt0)
REVERT: D  239 HIS cc_start: 0.7906 (OUTLIER) cc_final: 0.7632 (t70)
  outliers start: 14
  outliers final: 12
  residues processed: 73
  average time/residue: 0.0684
  time to fit residues: 7.3596
Evaluate side-chains
  74 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 13
    poor density    : 61
  time to evaluate  : 0.266 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain D residue   54 ILE
Chi-restraints excluded: chain D residue  239 HIS
Chi-restraints excluded: chain D residue  267 LEU
Chi-restraints excluded: chain D residue  332 MET
Chi-restraints excluded: chain D residue  468 ILE
Chi-restraints excluded: chain D residue  503 LEU
Chi-restraints excluded: chain D residue  506 VAL
Chi-restraints excluded: chain A residue  368 ILE
Chi-restraints excluded: chain A residue  405 ASN
Chi-restraints excluded: chain A residue  408 SER
Chi-restraints excluded: chain A residue  433 VAL
Chi-restraints excluded: chain A residue  470 THR
Chi-restraints excluded: chain A residue  525 CYS
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 78
   random chunks:
   chunk 67 optimal weight:    0.8980
   chunk 74 optimal weight:    0.8980
   chunk 73 optimal weight:    0.9980
   chunk 68 optimal weight:    0.9980
   chunk 20 optimal weight:    0.8980
   chunk 3 optimal weight:    0.4980
   chunk 47 optimal weight:    0.0010
   chunk 24 optimal weight:    2.9990
   chunk 69 optimal weight:    4.9990
   chunk 64 optimal weight:    5.9990
   chunk 9 optimal weight:    0.9990
   overall best weight:    0.6386

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

Flipped N/Q/H residues before XYZ refinement:
** D 265 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** D 300 GLN ** 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 = 0.3590 r_free = 0.3590 target = 0.106536 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 42)----------------|
| r_work = 0.3204 r_free = 0.3204 target = 0.084742 restraints weight = 17582.678|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 30)----------------|
| r_work = 0.3248 r_free = 0.3248 target = 0.087113 restraints weight = 10180.494|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 31)----------------|
| r_work = 0.3274 r_free = 0.3274 target = 0.088591 restraints weight = 7217.497|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 4; iterations = 39)----------------|
| r_work = 0.3295 r_free = 0.3295 target = 0.089712 restraints weight = 5851.594|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 5; iterations = 23)----------------|
| r_work = 0.3304 r_free = 0.3304 target = 0.090232 restraints weight = 5053.004|
|-----------------------------------------------------------------------------|
r_work (final): 0.3302
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8186
moved from start:          0.2059

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.062   6799  Z= 0.117
  Angle     :  0.607  12.588   9274  Z= 0.295
  Chirality :  0.040   0.182   1011
  Planarity :  0.004   0.047   1171
  Dihedral  :  5.143  34.352   1163
  Min Nonbonded Distance : 2.501

Molprobity Statistics.
  All-atom Clashscore : 5.21
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  6.11 %
    Favored  : 93.89 %
  Rotamer:
    Outliers :  1.88 %
    Allowed  : 17.46 %
    Favored  : 80.66 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole:  0.43 (0.31), residues: 785
  helix:  2.03 (0.27), residues: 365
  sheet: -0.43 (0.80), residues: 50
  loop : -1.49 (0.32), residues: 370

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.001   0.000   ARG A 466 
 TYR   0.021   0.001   TYR D 385 
 PHE   0.012   0.001   PHE A 400 
 TRP   0.009   0.001   TRP A 436 
 HIS   0.003   0.001   HIS D 265 

Details of bonding type rmsd
  covalent geometry    : bond        0.00268 ( 6777)
  covalent geometry    : angle       0.58925 ( 9215)
  SS BOND              : bond        0.00678 (    7)
  SS BOND              : angle       2.35848 (   14)
  hydrogen bonds       : bond        0.03912 (  300)
  hydrogen bonds       : angle       4.19387 (  846)
  link_ALPHA1-3        : bond        0.00931 (    1)
  link_ALPHA1-3        : angle       1.48418 (    3)
  link_ALPHA1-6        : bond        0.00773 (    1)
  link_ALPHA1-6        : angle       1.54924 (    3)
  link_BETA1-4         : bond        0.00379 (    6)
  link_BETA1-4         : angle       1.57338 (   18)
  link_NAG-ASN         : bond        0.00338 (    7)
  link_NAG-ASN         : angle       1.97340 (   21)

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

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

  1570 Ramachandran restraints generated.
    785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1570 Ramachandran restraints generated.
    785 Oldfield, 0 Emsley, 785 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  74 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 13
    poor density    : 61
  time to evaluate  : 0.276 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: D  162 LEU cc_start: 0.7848 (mt) cc_final: 0.7597 (mt)
REVERT: D  171 GLU cc_start: 0.8695 (mm-30) cc_final: 0.8433 (mm-30)
REVERT: D  182 GLU cc_start: 0.8032 (tt0) cc_final: 0.7728 (tt0)
REVERT: D  239 HIS cc_start: 0.7895 (OUTLIER) cc_final: 0.7609 (t70)
REVERT: D  249 MET cc_start: 0.8498 (tpp) cc_final: 0.8279 (mtt)
  outliers start: 13
  outliers final: 11
  residues processed: 71
  average time/residue: 0.0666
  time to fit residues: 6.9176
Evaluate side-chains
  73 residues out of total 693 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 12
    poor density    : 61
  time to evaluate  : 0.255 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain D residue   54 ILE
Chi-restraints excluded: chain D residue  239 HIS
Chi-restraints excluded: chain D residue  267 LEU
Chi-restraints excluded: chain D residue  332 MET
Chi-restraints excluded: chain D residue  468 ILE
Chi-restraints excluded: chain D residue  503 LEU
Chi-restraints excluded: chain D residue  506 VAL
Chi-restraints excluded: chain A residue  368 ILE
Chi-restraints excluded: chain A residue  405 ASN
Chi-restraints excluded: chain A residue  433 VAL
Chi-restraints excluded: chain A residue  470 THR
Chi-restraints excluded: chain A residue  525 CYS
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 78
   random chunks:
   chunk 7 optimal weight:    2.9990
   chunk 17 optimal weight:    1.9990
   chunk 18 optimal weight:    0.4980
   chunk 12 optimal weight:    8.9990
   chunk 35 optimal weight:    3.9990
   chunk 61 optimal weight:    1.9990
   chunk 20 optimal weight:    0.8980
   chunk 75 optimal weight:    0.9990
   chunk 43 optimal weight:    0.9990
   chunk 6 optimal weight:    3.9990
   chunk 47 optimal weight:    0.9990
   overall best weight:    0.8786

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

Flipped N/Q/H residues before XYZ refinement:
** D 265 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** D 300 GLN ** 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 = 0.3577 r_free = 0.3577 target = 0.105703 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 44)----------------|
| r_work = 0.3189 r_free = 0.3189 target = 0.083830 restraints weight = 17651.207|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 35)----------------|
| r_work = 0.3232 r_free = 0.3232 target = 0.086171 restraints weight = 10247.293|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 32)----------------|
| r_work = 0.3258 r_free = 0.3258 target = 0.087671 restraints weight = 7269.558|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 4; iterations = 32)----------------|
| r_work = 0.3278 r_free = 0.3278 target = 0.088744 restraints weight = 5885.636|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 5; iterations = 31)----------------|
| r_work = 0.3286 r_free = 0.3286 target = 0.089229 restraints weight = 5097.012|
|-----------------------------------------------------------------------------|
r_work (final): 0.3285
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8208
moved from start:          0.2095

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.061   6799  Z= 0.128
  Angle     :  0.607  12.452   9274  Z= 0.297
  Chirality :  0.040   0.168   1011
  Planarity :  0.004   0.046   1171
  Dihedral  :  5.134  34.383   1163
  Min Nonbonded Distance : 2.501

Molprobity Statistics.
  All-atom Clashscore : 5.75
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  6.11 %
    Favored  : 93.89 %
  Rotamer:
    Outliers :  1.88 %
    Allowed  : 17.75 %
    Favored  : 80.38 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole:  0.38 (0.31), residues: 785
  helix:  2.01 (0.27), residues: 365
  sheet: -0.88 (0.70), residues: 60
  loop : -1.48 (0.32), residues: 360

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG A 466 
 TYR   0.020   0.001   TYR D 385 
 PHE   0.012   0.001   PHE A 400 
 TRP   0.010   0.001   TRP D 477 
 HIS   0.003   0.001   HIS D 265 

Details of bonding type rmsd
  covalent geometry    : bond        0.00293 ( 6777)
  covalent geometry    : angle       0.58912 ( 9215)
  SS BOND              : bond        0.00677 (    7)
  SS BOND              : angle       2.35309 (   14)
  hydrogen bonds       : bond        0.04124 (  300)
  hydrogen bonds       : angle       4.23187 (  846)
  link_ALPHA1-3        : bond        0.00878 (    1)
  link_ALPHA1-3        : angle       1.39145 (    3)
  link_ALPHA1-6        : bond        0.00683 (    1)
  link_ALPHA1-6        : angle       1.55083 (    3)
  link_BETA1-4         : bond        0.00356 (    6)
  link_BETA1-4         : angle       1.58010 (   18)
  link_NAG-ASN         : bond        0.00333 (    7)
  link_NAG-ASN         : angle       2.05090 (   21)
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 1192.01 seconds
wall clock time: 21 minutes 18.60 seconds (1278.60 seconds total)