Starting phenix.real_space_refine
on Wed Sep 17 11:06:53 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/8vlv_43345/09_2025/8vlv_43345.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/8vlv_43345/09_2025/8vlv_43345.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=3.49
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/cci-nas-00/data/ceres_data/8vlv_43345/09_2025/8vlv_43345.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/8vlv_43345/09_2025/8vlv_43345.map"
    model {
      file = "/net/cci-nas-00/data/ceres_data/8vlv_43345/09_2025/8vlv_43345.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/8vlv_43345/09_2025/8vlv_43345.cif"
  }
  resolution = 3.49
  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=   0.001 sd=   0.042
Set stop_for_unknowns flag
  Set to: True
Assert model is a single copy model
Assert all atoms have isotropic ADPs
Construct map_model_manager
Extract box with map and model
Check model and map are aligned
Set scattering table
  Set to: electron
  Number of scattering types: 4
    Type Number    sf(0)   Gaussians
     S      35      5.16       5
     C    5452      2.51       5
     N    1340      2.21       5
     O    1438      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 11 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: 8265
  Number of models: 1
  Model: ""
    Number of chains: 5
    Chain: "A"
      Number of atoms: 4104
      Number of conformers: 2
      Conformer: "A"
        Number of residues, atoms: 542, 4079
          Classifications: {'peptide': 542}
          Incomplete info: {'truncation_to_alanine': 63}
          Link IDs: {'PTRANS': 25, 'TRANS': 516}
          Chain breaks: 2
          Unresolved non-hydrogen bonds: 242
          Unresolved non-hydrogen angles: 305
          Unresolved non-hydrogen dihedrals: 208
          Unresolved non-hydrogen chiralities: 18
          Planarities with less than four sites: {'GLU:plan': 8, 'TRP:plan': 3, 'GLN:plan1': 1, 'ASP:plan': 6, 'HIS:plan': 2, 'ASN:plan1': 4, 'PHE:plan': 2, 'ARG:plan': 3}
          Unresolved non-hydrogen planarities: 130
      Conformer: "B"
        Number of residues, atoms: 542, 4079
          Classifications: {'peptide': 542}
          Incomplete info: {'truncation_to_alanine': 63}
          Link IDs: {'PTRANS': 25, 'TRANS': 516}
          Chain breaks: 2
          Unresolved non-hydrogen bonds: 242
          Unresolved non-hydrogen angles: 305
          Unresolved non-hydrogen dihedrals: 208
          Unresolved non-hydrogen chiralities: 18
          Planarities with less than four sites: {'GLU:plan': 8, 'TRP:plan': 3, 'GLN:plan1': 1, 'ASP:plan': 6, 'HIS:plan': 2, 'ASN:plan1': 4, 'PHE:plan': 2, 'ARG:plan': 3}
          Unresolved non-hydrogen planarities: 130
          bond proxies already assigned to first conformer: 4163
    Chain: "B"
      Number of atoms: 4035
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 543, 4035
          Classifications: {'peptide': 543}
          Incomplete info: {'truncation_to_alanine': 82}
          Link IDs: {'PTRANS': 24, 'TRANS': 518}
          Chain breaks: 4
          Unresolved chain link angles: 1
          Unresolved non-hydrogen bonds: 295
          Unresolved non-hydrogen angles: 368
          Unresolved non-hydrogen dihedrals: 246
          Unresolved non-hydrogen chiralities: 24
          Planarities with less than four sites: {'GLU:plan': 13, 'ASP:plan': 8, 'ASN:plan1': 3, 'PHE:plan': 3, 'ARG:plan': 4, 'TRP:plan': 2, 'GLN:plan1': 1, 'TYR:plan': 1}
          Unresolved non-hydrogen planarities: 152
    Chain: "C"
      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: 42
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 3, 42
          Unusual residues: {'NAG': 3}
          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: "B"
      Number of atoms: 56
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 4, 56
          Unusual residues: {'NAG': 4}
          Classifications: {'undetermined': 4}
          Link IDs: {None: 3}
          Unresolved non-hydrogen bonds: 4
          Unresolved non-hydrogen angles: 8
          Unresolved non-hydrogen dihedrals: 12
          Unresolved non-hydrogen chiralities: 4
  Residues with excluded nonbonded symmetry interactions: 2
    residue:
      pdb=" N  ATRP A 344 " occ=0.52
      ... (26 atoms not shown)
      pdb=" CH2BTRP A 344 " occ=0.48
    residue:
      pdb=" N  AARG A 412 " occ=0.42
      ... (20 atoms not shown)
      pdb=" NH2BARG A 412 " occ=0.58
  Time building chain proxies: 2.98, per 1000 atoms: 0.36
  Number of scatterers: 8265
  At special positions: 0
  Unit cell: (108.42, 95.91, 104.25, 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      35     16.00
     O    1438      8.00
     N    1340      7.00
     C    5452      6.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=6, symmetry=0
    Simple disulfide: pdb=" SG  CYS A 104 " - pdb=" SG  CYS A 107 " distance=2.03
    Simple disulfide: pdb=" SG  CYS A 151 " - pdb=" SG  CYS A 179 " distance=2.03
    Simple disulfide: pdb=" SG  CYS A 443 " - pdb=" SG  CYS A 462 " distance=2.03
    Simple disulfide: pdb=" SG  CYS B 104 " - pdb=" SG  CYS B 107 " distance=2.03
    Simple disulfide: pdb=" SG  CYS B 151 " - pdb=" SG  CYS B 179 " distance=2.03
    Simple disulfide: pdb=" SG  CYS B 443 " - pdb=" SG  CYS B 462 " 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
    BETA1-4
      " NAG C   1 " - " NAG C   2 "
    NAG-ASN
      " NAG A 701 " - " ASN A  94 "
      " NAG A 702 " - " ASN A 162 "
      " NAG A 703 " - " ASN A 461 "
      " NAG B 701 " - " ASN B  94 "
      " NAG B 702 " - " ASN B 142 "
      " NAG B 703 " - " ASN B 162 "
      " NAG B 704 " - " ASN B 461 "
      " NAG C   1 " - " ASN A 142 "
  Time building additional restraints: 0.85
  Conformation dependent library (CDL) restraints added in 473.0 milliseconds
  
  Enol-peptide restraints added in 953.7 nanoseconds
  

  2150 Ramachandran restraints generated.
    1075 Oldfield, 0 Emsley, 1075 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  2012

  Finding SS restraints...
    Secondary structure from input PDB file:
      37 helices and 4 sheets defined
      54.1% alpha, 7.5% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 0.26
  Creating SS restraints...
    Processing helix  chain 'A' and resid 194 through 202
      removed outlier: 3.964A  pdb=" N   ILE A 200 " --> pdb=" O   ILE A 196 " (cutoff:3.500A)
      removed outlier: 4.064A  pdb=" N   LEU A 202 " --> pdb=" O   PHE A 198 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 202 through 223
      removed outlier: 3.694A  pdb=" N   ASP A 219 " --> pdb=" O   LEU A 215 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 270 through 287
    Processing helix  chain 'A' and resid 288 through 292
      removed outlier: 3.707A  pdb=" N   TYR A 292 " --> pdb=" O   GLY A 289 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 304 through 308
    Processing helix  chain 'A' and resid 309 through 332
      removed outlier: 3.527A  pdb=" N   PHE A 313 " --> pdb=" O   VAL A 309 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 334 through 357
    Processing helix  chain 'A' and resid 375 through 394
      removed outlier: 3.566A  pdb=" N   PHE A 394 " --> pdb=" O   LEU A 390 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 411 through 416
      removed outlier: 3.650A  pdb=" N   THR A 415 " --> pdb=" O   LEU A 411 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 417 through 438
    Processing helix  chain 'A' and resid 454 through 458
      removed outlier: 3.523A  pdb=" N   LYS A 458 " --> pdb=" O   ASP A 455 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 465 through 476
      removed outlier: 3.544A  pdb=" N   ILE A 470 " --> pdb=" O   ALA A 466 " (cutoff:3.500A)
      removed outlier: 4.482A  pdb=" N   ASP A 471 " --> pdb=" O   ALA A 467 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 484 through 489
      removed outlier: 4.036A  pdb=" N   VAL A 488 " --> pdb=" O   SER A 485 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 501 through 524
      removed outlier: 3.607A  pdb=" N   ILE A 505 " --> pdb=" O   ILE A 501 " (cutoff:3.500A)
      removed outlier: 3.597A  pdb=" N   TYR A 524 " --> pdb=" O   ILE A 520 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 527 through 551
      removed outlier: 4.323A  pdb=" N   ILE A 531 " --> pdb=" O   ARG A 527 " (cutoff:3.500A)
      removed outlier: 3.875A  pdb=" N   LEU A 532 " --> pdb=" O   THR A 528 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 567 through 590
      Proline residue:  A 587  - end of helix
    Processing helix  chain 'A' and resid 602 through 605
      removed outlier: 3.655A  pdb=" N   MET A 605 " --> pdb=" O   TYR A 602 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'A' and resid 602 through 605'
    Processing helix  chain 'A' and resid 606 through 617
    Processing helix  chain 'A' and resid 632 through 657
    Processing helix  chain 'B' and resid 195 through 228
    Processing helix  chain 'B' and resid 269 through 287
    Processing helix  chain 'B' and resid 288 through 292
      removed outlier: 3.778A  pdb=" N   TYR B 292 " --> pdb=" O   GLY B 289 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 304 through 307
    Processing helix  chain 'B' and resid 308 through 331
      removed outlier: 3.810A  pdb=" N   TRP B 312 " --> pdb=" O   LEU B 308 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 334 through 357
    Processing helix  chain 'B' and resid 375 through 394
    Processing helix  chain 'B' and resid 414 through 416
      No H-bonds generated for 'chain 'B' and resid 414 through 416'
    Processing helix  chain 'B' and resid 417 through 438
      removed outlier: 3.526A  pdb=" N   TRP B 421 " --> pdb=" O   SER B 417 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 453 through 458
      removed outlier: 3.734A  pdb=" N   PHE B 456 " --> pdb=" O   ILE B 453 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 465 through 475
      removed outlier: 3.524A  pdb=" N   ASP B 471 " --> pdb=" O   ALA B 467 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 486 through 491
    Processing helix  chain 'B' and resid 503 through 524
      removed outlier: 3.750A  pdb=" N   TYR B 524 " --> pdb=" O   ILE B 520 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 527 through 551
    Processing helix  chain 'B' and resid 567 through 590
      Proline residue:  B 587  - end of helix
    Processing helix  chain 'B' and resid 600 through 606
      removed outlier: 3.607A  pdb=" N   ASN B 606 " --> pdb=" O   TYR B 602 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 606 through 617
    Processing helix  chain 'B' and resid 632 through 657
      removed outlier: 3.584A  pdb=" N   HIS B 636 " --> pdb=" O   SER B 632 " (cutoff:3.500A)
      removed outlier: 3.638A  pdb=" N   VAL B 642 " --> pdb=" O   THR B 638 " (cutoff:3.500A)
    Processing sheet with id=AA1, first strand: chain 'A' and resid 125 through 132
      removed outlier: 3.695A  pdb=" N   SER A 125 " --> pdb=" O   ASN A  88 " (cutoff:3.500A)
      removed outlier: 6.992A  pdb=" N   LEU A 165 " --> pdb=" O   LEU A  83 " (cutoff:3.500A)
      removed outlier: 5.676A  pdb=" N   LEU A  85 " --> pdb=" O   LEU A 165 " (cutoff:3.500A)
      removed outlier: 7.422A  pdb=" N   VAL A 167 " --> pdb=" O   LEU A  85 " (cutoff:3.500A)
      removed outlier: 6.482A  pdb=" N   HIS A  87 " --> pdb=" O   VAL A 167 " (cutoff:3.500A)
      removed outlier: 3.572A  pdb=" N   LEU A 166 " --> pdb=" O   ASP A 180 " (cutoff:3.500A)
    Processing sheet with id=AA2, first strand: chain 'A' and resid 110 through 115
      removed outlier: 3.725A  pdb=" N   GLN A 110 " --> pdb=" O   TRP A  99 " (cutoff:3.500A)
      removed outlier: 7.009A  pdb=" N   VAL A  97 " --> pdb=" O   LEU A 112 " (cutoff:3.500A)
      removed outlier: 4.725A  pdb=" N   ASN A 114 " --> pdb=" O   LEU A  95 " (cutoff:3.500A)
      removed outlier: 6.912A  pdb=" N   LEU A  95 " --> pdb=" O   ASN A 114 " (cutoff:3.500A)
      removed outlier: 3.994A  pdb=" N   CYS A 151 " --> pdb=" O   LEU A 141 " (cutoff:3.500A)
      removed outlier: 6.469A  pdb=" N   ASP A 143 " --> pdb=" O   GLU A 149 " (cutoff:3.500A)
      removed outlier: 6.613A  pdb=" N   GLU A 149 " --> pdb=" O   ASP A 143 " (cutoff:3.500A)
    Processing sheet with id=AA3, first strand: chain 'B' and resid 127 through 132
      removed outlier: 7.555A  pdb=" N   LEU B 165 " --> pdb=" O   LEU B  83 " (cutoff:3.500A)
      removed outlier: 5.881A  pdb=" N   LEU B  85 " --> pdb=" O   LEU B 165 " (cutoff:3.500A)
      removed outlier: 7.352A  pdb=" N   VAL B 167 " --> pdb=" O   LEU B  85 " (cutoff:3.500A)
      removed outlier: 6.437A  pdb=" N   HIS B  87 " --> pdb=" O   VAL B 167 " (cutoff:3.500A)
      removed outlier: 8.678A  pdb=" N   ASN B 169 " --> pdb=" O   HIS B  87 " (cutoff:3.500A)
    Processing sheet with id=AA4, first strand: chain 'B' and resid 110 through 115
      removed outlier: 3.881A  pdb=" N   LEU B 112 " --> pdb=" O   VAL B  97 " (cutoff:3.500A)
      removed outlier: 7.742A  pdb=" N   VAL B  97 " --> pdb=" O   LEU B 112 " (cutoff:3.500A)
      removed outlier: 5.808A  pdb=" N   ASN B 114 " --> pdb=" O   LEU B  95 " (cutoff:3.500A)
      removed outlier: 7.773A  pdb=" N   LEU B  95 " --> pdb=" O   ASN B 114 " (cutoff:3.500A)
      removed outlier: 3.743A  pdb=" N   THR B  96 " --> pdb=" O   ASN B 142 " (cutoff:3.500A)
      removed outlier: 3.878A  pdb=" N   CYS B 151 " --> pdb=" O   LEU B 141 " (cutoff:3.500A)

    463 hydrogen bonds defined for protein.
    1342 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: 1.39

  Time building geometry restraints manager: 1.09 seconds

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

  Histogram of bond lengths:
        1.23 -     1.34: 2522
        1.34 -     1.46: 2110
        1.46 -     1.58: 3814
        1.58 -     1.70: 0
        1.70 -     1.81: 46
  Bond restraints: 8492
  Sorted by residual:
  bond pdb=" C1  NAG B 702 "
       pdb=" O5  NAG B 702 "
    ideal  model  delta    sigma   weight residual
    1.406  1.476 -0.070 2.00e-02 2.50e+03 1.21e+01
  bond pdb=" C1  NAG A 703 "
       pdb=" O5  NAG A 703 "
    ideal  model  delta    sigma   weight residual
    1.406  1.435 -0.029 2.00e-02 2.50e+03 2.13e+00
  bond pdb=" C1  NAG B 703 "
       pdb=" O5  NAG B 703 "
    ideal  model  delta    sigma   weight residual
    1.406  1.434 -0.028 2.00e-02 2.50e+03 1.98e+00
  bond pdb=" C1  NAG A 702 "
       pdb=" O5  NAG A 702 "
    ideal  model  delta    sigma   weight residual
    1.406  1.433 -0.027 2.00e-02 2.50e+03 1.78e+00
  bond pdb=" C1  NAG A 701 "
       pdb=" O5  NAG A 701 "
    ideal  model  delta    sigma   weight residual
    1.406  1.433 -0.027 2.00e-02 2.50e+03 1.76e+00
  ... (remaining 8487 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     1.28: 11187
        1.28 -     2.56: 345
        2.56 -     3.84: 74
        3.84 -     5.12: 18
        5.12 -     6.40: 8
  Bond angle restraints: 11632
  Sorted by residual:
  angle pdb=" C   GLY B 613 "
        pdb=" N   HIS B 614 "
        pdb=" CA  HIS B 614 "
      ideal   model   delta    sigma   weight residual
     121.14  116.35    4.79 1.75e+00 3.27e-01 7.51e+00
  angle pdb=" N   TRP A 418 "
        pdb=" CA  TRP A 418 "
        pdb=" C   TRP A 418 "
      ideal   model   delta    sigma   weight residual
     109.81  115.81   -6.00 2.21e+00 2.05e-01 7.38e+00
  angle pdb=" C   GLY A 613 "
        pdb=" N   HIS A 614 "
        pdb=" CA  HIS A 614 "
      ideal   model   delta    sigma   weight residual
     121.14  116.55    4.59 1.75e+00 3.27e-01 6.87e+00
  angle pdb=" C   PHE A 600 "
        pdb=" N   PHE A 601 "
        pdb=" CA  PHE A 601 "
      ideal   model   delta    sigma   weight residual
     122.06  117.79    4.27 1.86e+00 2.89e-01 5.27e+00
  angle pdb=" C   GLY A 452 "
        pdb=" N   ILE A 453 "
        pdb=" CA  ILE A 453 "
      ideal   model   delta    sigma   weight residual
     121.97  125.90   -3.93 1.80e+00 3.09e-01 4.76e+00
  ... (remaining 11627 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    22.75: 4639
       22.75 -    45.49: 276
       45.49 -    68.24: 33
       68.24 -    90.99: 17
       90.99 -   113.73: 6
  Dihedral angle restraints: 4971
    sinusoidal: 1831
      harmonic: 3140
  Sorted by residual:
  dihedral pdb=" CB  CYS B 443 "
           pdb=" SG  CYS B 443 "
           pdb=" SG  CYS B 462 "
           pdb=" CB  CYS B 462 "
      ideal   model   delta sinusoidal    sigma   weight residual
      93.00  151.90  -58.90     1      1.00e+01 1.00e-02 4.64e+01
  dihedral pdb=" CA  ASN B  94 "
           pdb=" C   ASN B  94 "
           pdb=" N   LEU B  95 "
           pdb=" CA  LEU B  95 "
      ideal   model   delta  harmonic     sigma   weight residual
    -180.00 -159.73  -20.27     0      5.00e+00 4.00e-02 1.64e+01
  dihedral pdb=" C3  NAG B 702 "
           pdb=" C1  NAG B 702 "
           pdb=" C2  NAG B 702 "
           pdb=" O5  NAG B 702 "
      ideal   model   delta sinusoidal    sigma   weight residual
     -55.55   58.18 -113.73     1      3.00e+01 1.11e-03 1.50e+01
  ... (remaining 4968 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.069: 1267
       0.069 -    0.138: 117
       0.138 -    0.208: 4
       0.208 -    0.277: 0
       0.277 -    0.346: 1
  Chirality restraints: 1389
  Sorted by residual:
  chirality pdb=" C1  NAG B 701 "
            pdb=" ND2 ASN B  94 "
            pdb=" C2  NAG B 701 "
            pdb=" O5  NAG B 701 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.40   -2.05   -0.35 2.00e-01 2.50e+01 2.99e+00
  chirality pdb=" C2  NAG C   2 "
            pdb=" C1  NAG C   2 "
            pdb=" C3  NAG C   2 "
            pdb=" N2  NAG C   2 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.49   -2.31   -0.18 2.00e-01 2.50e+01 8.06e-01
  chirality pdb=" C1  NAG C   1 "
            pdb=" ND2 ASN A 142 "
            pdb=" C2  NAG C   1 "
            pdb=" O5  NAG C   1 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.40   -2.23   -0.17 2.00e-01 2.50e+01 7.27e-01
  ... (remaining 1386 not shown)

  Planarity restraints: 1434
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CB  TRP B  92 "    0.010 2.00e-02 2.50e+03   1.35e-02 4.54e+00
        pdb=" CG  TRP B  92 "   -0.036 2.00e-02 2.50e+03
        pdb=" CD1 TRP B  92 "    0.018 2.00e-02 2.50e+03
        pdb=" CD2 TRP B  92 "   -0.000 2.00e-02 2.50e+03
        pdb=" NE1 TRP B  92 "    0.001 2.00e-02 2.50e+03
        pdb=" CE2 TRP B  92 "   -0.000 2.00e-02 2.50e+03
        pdb=" CE3 TRP B  92 "    0.009 2.00e-02 2.50e+03
        pdb=" CZ2 TRP B  92 "   -0.001 2.00e-02 2.50e+03
        pdb=" CZ3 TRP B  92 "    0.002 2.00e-02 2.50e+03
        pdb=" CH2 TRP B  92 "   -0.002 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CA  ASN A 606 "   -0.007 2.00e-02 2.50e+03   1.44e-02 2.08e+00
        pdb=" C   ASN A 606 "    0.025 2.00e-02 2.50e+03
        pdb=" O   ASN A 606 "   -0.009 2.00e-02 2.50e+03
        pdb=" N   SER A 607 "   -0.008 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CB  PHE B 322 "   -0.014 2.00e-02 2.50e+03   1.09e-02 2.08e+00
        pdb=" CG  PHE B 322 "    0.024 2.00e-02 2.50e+03
        pdb=" CD1 PHE B 322 "   -0.002 2.00e-02 2.50e+03
        pdb=" CD2 PHE B 322 "   -0.000 2.00e-02 2.50e+03
        pdb=" CE1 PHE B 322 "   -0.000 2.00e-02 2.50e+03
        pdb=" CE2 PHE B 322 "   -0.003 2.00e-02 2.50e+03
        pdb=" CZ  PHE B 322 "   -0.004 2.00e-02 2.50e+03
  ... (remaining 1431 not shown)

  Histogram of nonbonded interaction distances:
        2.19 -     2.73: 476
        2.73 -     3.27: 8561
        3.27 -     3.82: 13773
        3.82 -     4.36: 14986
        4.36 -     4.90: 27138
  Nonbonded interactions: 64934
  Sorted by model distance:
  nonbonded pdb=" OE1 GLU B 391 "
            pdb=" NE2 GLN B 420 "
     model   vdw
     2.192 3.120
  nonbonded pdb=" NH1 ARG A 275 "
            pdb=" O   GLY A 604 "
     model   vdw
     2.271 3.120
  nonbonded pdb=" O   TYR B 105 "
            pdb=" ND1 HIS B 106 "
     model   vdw
     2.280 3.120
  nonbonded pdb=" ND2 ASN A 506 "
            pdb=" O   TRP A 566 "
     model   vdw
     2.281 3.120
  nonbonded pdb=" O   ARG A 269 "
            pdb=" OG1 THR A 273 "
     model   vdw
     2.285 3.040
  ... (remaining 64929 not shown)

  NOTE: a complete listing of the restraints can be obtained by requesting
        output of .geo file.
Find NCS groups from input model
Time spend for trying shortcut: 0.00
Found NCS groups:
ncs_group {
  reference = (chain 'A' and ((resid 76 and (name N or name CA or name C or name O or name CB  \ 
)) or resid 77 through 90 or (resid 91 through 92 and (name N or name CA or name \ 
 C or name O or name CB )) or resid 93 through 118 or (resid 119 through 121 and \ 
 (name N or name CA or name C or name O or name CB )) or resid 122 through 146 o \ 
r (resid 147 through 150 and (name N or name CA or name C or name O or name CB ) \ 
) or resid 151 through 169 or (resid 170 and (name N or name CA or name C or nam \ 
e O or name CB )) or (resid 175 through 176 and (name N or name CA or name C or  \ 
name O or name CB )) or resid 177 through 179 or (resid 180 and (name N or name  \ 
CA or name C or name O or name CB )) or resid 181 through 192 or (resid 194 thro \ 
ugh 200 and (name N or name CA or name C or name O or name CB )) or resid 201 or \ 
 (resid 202 through 223 and (name N or name CA or name C or name O or name CB )) \ 
 or resid 266 or (resid 267 and (name N or name CA or name C or name O or name C \ 
B )) or resid 268 through 329 or (resid 330 through 331 and (name N or name CA o \ 
r name C or name O or name CB )) or resid 332 through 343 or resid 345 through 4 \ 
11 or resid 413 through 492 or (resid 493 and (name N or name CA or name C or na \ 
me O or name CB )) or resid 494 through 552 or (resid 553 through 554 and (name  \ 
N or name CA or name C or name O or name CB )) or resid 555 or (resid 556 and (n \ 
ame N or name CA or name C or name O or name CB )) or resid 557 through 589 or ( \ 
resid 590 and (name N or name CA or name C or name O or name CB )) or resid 591  \ 
or (resid 592 and (name N or name CA or name C or name O or name CB )) or resid  \ 
593 through 597 or (resid 598 and (name N or name CA or name C or name O or name \ 
 CB )) or resid 599 through 604 or (resid 605 and (name N or name CA or name C o \ 
r name O or name CB )) or resid 606 through 625 or (resid 626 and (name N or nam \ 
e CA or name C or name O or name CB )) or resid 627 through 628 or (resid 629 an \ 
d (name N or name CA or name C or name O or name CB )) or resid 630 through 633  \ 
or (resid 634 through 635 and (name N or name CA or name C or name O or name CB  \ 
)) or resid 636 through 654 or (resid 655 and (name N or name CA or name C or na \ 
me O or name CB )) or resid 656 through 661 or resid 701 through 703))
  selection = (chain 'B' and (resid 76 through 91 or (resid 92 and (name N or name CA or name  \ 
C or name O or name CB )) or resid 93 through 101 or (resid 102 and (name N or n \ 
ame CA or name C or name O or name CB )) or resid 103 through 116 or (resid 117  \ 
and (name N or name CA or name C or name O or name CB )) or resid 118 through 14 \ 
3 or (resid 144 through 150 and (name N or name CA or name C or name O or name C \ 
B )) or resid 151 through 167 or (resid 168 and (name N or name CA or name C or  \ 
name O or name CB )) or resid 169 through 184 or (resid 185 through 186 and (nam \ 
e N or name CA or name C or name O or name CB )) or resid 187 through 192 or (re \ 
sid 194 through 200 and (name N or name CA or name C or name O or name CB )) or  \ 
resid 201 through 223 or resid 266 through 336 or (resid 337 and (name N or name \ 
 CA or name C or name O or name CB )) or resid 338 through 343 or resid 345 thro \ 
ugh 362 or (resid 363 and (name N or name CA or name C or name O or name CB )) o \ 
r resid 364 through 395 or (resid 396 and (name N or name CA or name C or name O \ 
 or name CB )) or resid 397 through 400 or (resid 401 through 402 and (name N or \ 
 name CA or name C or name O or name CB )) or (resid 408 through 410 and (name N \ 
 or name CA or name C or name O or name CB )) or resid 411 or resid 413 through  \ 
454 or (resid 455 and (name N or name CA or name C or name O or name CB )) or re \ 
sid 456 through 661 or resid 702 through 704))
}

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=0.42 max=1.00 mean=1.00
Load rotamer database and sin/cos tables
Set ADP refinement strategy
  ADPs will be refined as individual isotropic
Make a string to write initial .geo file
Internal consistency checks
Time:
  Set random seed:                         0.000
  Set model cs if undefined:               0.000
  Decide on map wrapping:                  0.000
  Normalize map: mean=0, sd=1:             8.130
  Set stop_for_unknowns flag:              0.000
  Assert model is a single copy model:     0.000
  Assert all atoms have isotropic ADPs:    0.000
  Construct map_model_manager:             0.000
  Extract box with map and model:          0.140
  Check model and map are aligned:         0.020
  Set scattering table:                    0.030
  Process input model:                     10.540
  Find NCS groups from input model:        0.170
  Set up NCS constraints:                  0.020
  Set refine NCS operators:                0.000
  Adjust number of macro_cycles:           0.000
  Reset NCS operators:                     0.000
  Extract rigid body selections:           0.000
  Check and reset occupancies:             0.000
  Load rotamer database and sin/cos tables:1.350
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   20.400
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8013
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      :  0.003   0.070   8507  Z= 0.150
  Angle     :  0.575   9.412  11671  Z= 0.290
  Chirality :  0.042   0.346   1389
  Planarity :  0.004   0.036   1426
  Dihedral  : 15.449 113.732   2941
  Min Nonbonded Distance : 2.192

Molprobity Statistics.
  All-atom Clashscore : 9.96
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  5.33 %
    Favored  : 94.67 %
  Rotamer:
    Outliers :  0.12 %
    Allowed  :  0.25 %
    Favored  : 99.63 %
  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:  0.75 (0.27), residues: 1075
  helix:  2.48 (0.22), residues: 521
  sheet: -0.63 (0.56), residues: 113
  loop : -1.76 (0.28), residues: 441

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.005   0.000   ARG A 379 
 TYR   0.016   0.001   TYR B 570 
 PHE   0.024   0.001   PHE B 322 
 TRP   0.036   0.001   TRP B  92 
 HIS   0.003   0.001   HIS B 614 

Details of bonding type rmsd
  covalent geometry    : bond        0.00326 ( 8492)
  covalent geometry    : angle       0.56423 (11632)
  SS BOND              : bond        0.00125 (    6)
  SS BOND              : angle       1.29305 (   12)
  hydrogen bonds       : bond        0.13223 (  463)
  hydrogen bonds       : angle       5.91122 ( 1342)
  link_BETA1-4         : bond        0.00022 (    1)
  link_BETA1-4         : angle       1.51834 (    3)
  link_NAG-ASN         : bond        0.00601 (    8)
  link_NAG-ASN         : angle       2.26535 (   24)

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

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

  2150 Ramachandran restraints generated.
    1075 Oldfield, 0 Emsley, 1075 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2150 Ramachandran restraints generated.
    1075 Oldfield, 0 Emsley, 1075 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  87 residues out of total 942 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 87
  time to evaluate  : 0.294 
Fit side-chains
REVERT: A  159 GLU cc_start: 0.8479 (tt0) cc_final: 0.8133 (tt0)
REVERT: B  341 LYS cc_start: 0.7443 (tttt) cc_final: 0.7240 (mtpt)
  outliers start: 0
  outliers final: 0
  residues processed: 87
  average time/residue: 0.0767
  time to fit residues: 10.0298
Evaluate side-chains
  70 residues out of total 942 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 70
  time to evaluate  : 0.311 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 108
   random chunks:
   chunk 49 optimal weight:    2.9990
   chunk 97 optimal weight:    2.9990
   chunk 53 optimal weight:    0.4980
   chunk 5 optimal weight:    5.9990
   chunk 33 optimal weight:    1.9990
   chunk 65 optimal weight:   10.0000
   chunk 62 optimal weight:    2.9990
   chunk 51 optimal weight:    2.9990
   chunk 100 optimal weight:    0.5980
   chunk 106 optimal weight:    1.9990
   chunk 38 optimal weight:    0.6980
   overall best weight:    1.1584

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

Flipped N/Q/H residues before XYZ refinement:
A 420 GLN
** B 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
B 483 HIS
** B 555 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
B 630 ASN

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3676 r_free = 0.3676 target = 0.135588 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 35)----------------|
| r_work = 0.3375 r_free = 0.3375 target = 0.111810 restraints weight = 33531.972|
|-----------------------------------------------------------------------------|
r_work (start): 0.3354 rms_B_bonded: 3.97
r_work: 0.3134 rms_B_bonded: 4.39 restraints_weight: 0.5000
r_work (final): 0.3134
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3138
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3138 r_free = 0.3138    target_work(ls_wunit_k1) = 0.096         |
| occupancies: max = 1.00  min = 0.42   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3138 r_free = 0.3138    target_work(ls_wunit_k1) = 0.096         |
| occupancies: max = 1.00  min = 0.42   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3138
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8512
moved from start:          0.0878

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.057   8507  Z= 0.210
  Angle     :  0.637   9.508  11671  Z= 0.319
  Chirality :  0.044   0.304   1389
  Planarity :  0.004   0.065   1426
  Dihedral  :  9.580  96.600   1344
  Min Nonbonded Distance : 2.480

Molprobity Statistics.
  All-atom Clashscore : 8.35
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  6.08 %
    Favored  : 93.92 %
  Rotamer:
    Outliers :  1.00 %
    Allowed  :  6.62 %
    Favored  : 92.38 %
  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:  0.56 (0.26), residues: 1075
  helix:  2.19 (0.22), residues: 526
  sheet: -0.68 (0.54), residues: 113
  loop : -1.72 (0.29), residues: 436

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.005   0.000   ARG A 379 
 TYR   0.020   0.002   TYR B 570 
 PHE   0.027   0.002   PHE B 322 
 TRP   0.030   0.001   TRP B  92 
 HIS   0.005   0.001   HIS B 483 

Details of bonding type rmsd
  covalent geometry    : bond        0.00502 ( 8492)
  covalent geometry    : angle       0.62343 (11632)
  SS BOND              : bond        0.00250 (    6)
  SS BOND              : angle       1.06511 (   12)
  hydrogen bonds       : bond        0.04087 (  463)
  hydrogen bonds       : angle       4.68580 ( 1342)
  link_BETA1-4         : bond        0.00522 (    1)
  link_BETA1-4         : angle       2.02798 (    3)
  link_NAG-ASN         : bond        0.00561 (    8)
  link_NAG-ASN         : angle       2.77332 (   24)

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

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

  2150 Ramachandran restraints generated.
    1075 Oldfield, 0 Emsley, 1075 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2150 Ramachandran restraints generated.
    1075 Oldfield, 0 Emsley, 1075 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  76 residues out of total 942 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 7
    poor density    : 69
  time to evaluate  : 0.322 
Fit side-chains
REVERT: B  325 MET cc_start: 0.8427 (ttm) cc_final: 0.8138 (ttt)
  outliers start: 7
  outliers final: 6
  residues processed: 74
  average time/residue: 0.0735
  time to fit residues: 8.4178
Evaluate side-chains
  70 residues out of total 942 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 6
    poor density    : 64
  time to evaluate  : 0.325 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  488 VAL
Chi-restraints excluded: chain A residue  520 ILE
Chi-restraints excluded: chain A residue  584 VAL
Chi-restraints excluded: chain A residue  627 LEU
Chi-restraints excluded: chain B residue  326 THR
Chi-restraints excluded: chain B residue  545 ILE
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 108
   random chunks:
   chunk 76 optimal weight:    1.9990
   chunk 22 optimal weight:    2.9990
   chunk 3 optimal weight:    0.8980
   chunk 1 optimal weight:    4.9990
   chunk 32 optimal weight:    1.9990
   chunk 8 optimal weight:    0.0980
   chunk 104 optimal weight:    0.8980
   chunk 4 optimal weight:    0.0770
   chunk 34 optimal weight:    0.7980
   chunk 42 optimal weight:    0.9980
   chunk 2 optimal weight:    1.9990
   overall best weight:    0.5538

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

Flipped N/Q/H residues before XYZ refinement:
** B 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 624 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 = 0.3706 r_free = 0.3706 target = 0.138076 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 35)----------------|
| r_work = 0.3416 r_free = 0.3416 target = 0.114431 restraints weight = 25998.628|
|-----------------------------------------------------------------------------|
r_work (start): 0.3395 rms_B_bonded: 2.77
r_work: 0.3220 rms_B_bonded: 3.60 restraints_weight: 0.5000
r_work (final): 0.3220
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3210
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3210 r_free = 0.3210    target_work(ls_wunit_k1) = 0.101         |
| occupancies: max = 1.00  min = 0.42   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3210 r_free = 0.3210    target_work(ls_wunit_k1) = 0.101         |
| occupancies: max = 1.00  min = 0.41   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3210
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8427
moved from start:          0.0940

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.039   8507  Z= 0.126
  Angle     :  0.562   9.863  11671  Z= 0.280
  Chirality :  0.042   0.375   1389
  Planarity :  0.004   0.039   1426
  Dihedral  :  8.041  94.289   1344
  Min Nonbonded Distance : 2.578

Molprobity Statistics.
  All-atom Clashscore : 8.04
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  5.43 %
    Favored  : 94.57 %
  Rotamer:
    Outliers :  1.00 %
    Allowed  :  9.86 %
    Favored  : 89.14 %
  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:  0.75 (0.27), residues: 1075
  helix:  2.37 (0.22), residues: 524
  sheet: -0.46 (0.54), residues: 111
  loop : -1.67 (0.29), residues: 440

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.005   0.000   ARG A 379 
 TYR   0.017   0.001   TYR B 570 
 PHE   0.020   0.001   PHE A 322 
 TRP   0.023   0.001   TRP B  92 
 HIS   0.002   0.001   HIS A 297 

Details of bonding type rmsd
  covalent geometry    : bond        0.00292 ( 8492)
  covalent geometry    : angle       0.54681 (11632)
  SS BOND              : bond        0.00146 (    6)
  SS BOND              : angle       0.87736 (   12)
  hydrogen bonds       : bond        0.03405 (  463)
  hydrogen bonds       : angle       4.32880 ( 1342)
  link_BETA1-4         : bond        0.00431 (    1)
  link_BETA1-4         : angle       1.94086 (    3)
  link_NAG-ASN         : bond        0.00569 (    8)
  link_NAG-ASN         : angle       2.77583 (   24)

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

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

  2150 Ramachandran restraints generated.
    1075 Oldfield, 0 Emsley, 1075 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2150 Ramachandran restraints generated.
    1075 Oldfield, 0 Emsley, 1075 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  78 residues out of total 942 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 7
    poor density    : 71
  time to evaluate  : 0.329 
Fit side-chains
REVERT: A  159 GLU cc_start: 0.8455 (OUTLIER) cc_final: 0.8100 (tt0)
REVERT: B  325 MET cc_start: 0.8317 (ttm) cc_final: 0.8055 (ttt)
REVERT: B  510 MET cc_start: 0.8586 (OUTLIER) cc_final: 0.7991 (ttp)
  outliers start: 7
  outliers final: 3
  residues processed: 75
  average time/residue: 0.0733
  time to fit residues: 8.5293
Evaluate side-chains
  73 residues out of total 942 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 68
  time to evaluate  : 0.311 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  159 GLU
Chi-restraints excluded: chain A residue  520 ILE
Chi-restraints excluded: chain A residue  584 VAL
Chi-restraints excluded: chain A residue  627 LEU
Chi-restraints excluded: chain B residue  510 MET
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 108
   random chunks:
   chunk 92 optimal weight:    2.9990
   chunk 70 optimal weight:    1.9990
   chunk 83 optimal weight:    4.9990
   chunk 67 optimal weight:    6.9990
   chunk 82 optimal weight:    4.9990
   chunk 105 optimal weight:    4.9990
   chunk 58 optimal weight:    8.9990
   chunk 98 optimal weight:    0.0050
   chunk 89 optimal weight:    1.9990
   chunk 52 optimal weight:    2.9990
   chunk 30 optimal weight:    2.9990
   overall best weight:    2.0002

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

Flipped N/Q/H residues before XYZ refinement:
** B 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
B 633 HIS

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3620 r_free = 0.3620 target = 0.130954 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 31)----------------|
| r_work = 0.3309 r_free = 0.3309 target = 0.106830 restraints weight = 27246.446|
|-----------------------------------------------------------------------------|
r_work (start): 0.3281 rms_B_bonded: 2.93
r_work: 0.3104 rms_B_bonded: 3.67 restraints_weight: 0.5000
r_work (final): 0.3104
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3106
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3106 r_free = 0.3106    target_work(ls_wunit_k1) = 0.094         |
| occupancies: max = 1.00  min = 0.41   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3106 r_free = 0.3106    target_work(ls_wunit_k1) = 0.094         |
| occupancies: max = 1.00  min = 0.42   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3106
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8565
moved from start:          0.1485

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.008   0.074   8507  Z= 0.329
  Angle     :  0.731   9.906  11671  Z= 0.371
  Chirality :  0.047   0.339   1389
  Planarity :  0.004   0.044   1426
  Dihedral  :  8.131  93.807   1344
  Min Nonbonded Distance : 2.541

Molprobity Statistics.
  All-atom Clashscore : 8.85
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  6.64 %
    Favored  : 93.36 %
  Rotamer:
    Outliers :  1.75 %
    Allowed  : 12.36 %
    Favored  : 85.89 %
  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:  0.03 (0.26), residues: 1075
  helix:  1.77 (0.22), residues: 523
  sheet: -0.83 (0.52), residues: 115
  loop : -2.00 (0.28), residues: 437

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.003   0.000   ARG A 379 
 TYR   0.026   0.002   TYR B 570 
 PHE   0.027   0.002   PHE B 322 
 TRP   0.014   0.002   TRP B  92 
 HIS   0.006   0.001   HIS B 135 

Details of bonding type rmsd
  covalent geometry    : bond        0.00785 ( 8492)
  covalent geometry    : angle       0.71812 (11632)
  SS BOND              : bond        0.00400 (    6)
  SS BOND              : angle       1.15548 (   12)
  hydrogen bonds       : bond        0.04708 (  463)
  hydrogen bonds       : angle       4.69872 ( 1342)
  link_BETA1-4         : bond        0.00376 (    1)
  link_BETA1-4         : angle       2.45480 (    3)
  link_NAG-ASN         : bond        0.00602 (    8)
  link_NAG-ASN         : angle       2.95660 (   24)

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

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

  2150 Ramachandran restraints generated.
    1075 Oldfield, 0 Emsley, 1075 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2150 Ramachandran restraints generated.
    1075 Oldfield, 0 Emsley, 1075 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  78 residues out of total 942 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 13
    poor density    : 65
  time to evaluate  : 0.322 
Fit side-chains
REVERT: A  159 GLU cc_start: 0.8506 (OUTLIER) cc_final: 0.8184 (tt0)
REVERT: B  510 MET cc_start: 0.8720 (OUTLIER) cc_final: 0.8262 (ttp)
  outliers start: 13
  outliers final: 10
  residues processed: 74
  average time/residue: 0.0702
  time to fit residues: 8.1572
Evaluate side-chains
  75 residues out of total 942 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 12
    poor density    : 63
  time to evaluate  : 0.312 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  159 GLU
Chi-restraints excluded: chain A residue  183 VAL
Chi-restraints excluded: chain A residue  488 VAL
Chi-restraints excluded: chain A residue  520 ILE
Chi-restraints excluded: chain A residue  536 THR
Chi-restraints excluded: chain A residue  541 ILE
Chi-restraints excluded: chain A residue  584 VAL
Chi-restraints excluded: chain A residue  627 LEU
Chi-restraints excluded: chain B residue  326 THR
Chi-restraints excluded: chain B residue  390 LEU
Chi-restraints excluded: chain B residue  510 MET
Chi-restraints excluded: chain B residue  545 ILE
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 108
   random chunks:
   chunk 88 optimal weight:    0.9980
   chunk 83 optimal weight:    2.9990
   chunk 100 optimal weight:    0.6980
   chunk 73 optimal weight:    0.5980
   chunk 4 optimal weight:    0.2980
   chunk 107 optimal weight:    0.9980
   chunk 28 optimal weight:    0.2980
   chunk 21 optimal weight:    0.6980
   chunk 105 optimal weight:    2.9990
   chunk 93 optimal weight:    0.5980
   chunk 98 optimal weight:    0.7980
   overall best weight:    0.4980

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

Flipped N/Q/H residues before XYZ refinement:
** B 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 624 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 = 0.3689 r_free = 0.3689 target = 0.136577 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 35)----------------|
| r_work = 0.3385 r_free = 0.3385 target = 0.112598 restraints weight = 36994.742|
|-----------------------------------------------------------------------------|
r_work (start): 0.3346 rms_B_bonded: 4.25
r_work: 0.3126 rms_B_bonded: 4.43 restraints_weight: 0.5000
r_work (final): 0.3126
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3129
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3129 r_free = 0.3129    target_work(ls_wunit_k1) = 0.095         |
| occupancies: max = 1.00  min = 0.42   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3129 r_free = 0.3129    target_work(ls_wunit_k1) = 0.095         |
| occupancies: max = 1.00  min = 0.41   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3129
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8504
moved from start:          0.1279

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.039   8507  Z= 0.128
  Angle     :  0.568   9.563  11671  Z= 0.284
  Chirality :  0.042   0.329   1389
  Planarity :  0.004   0.043   1426
  Dihedral  :  7.880  92.262   1344
  Min Nonbonded Distance : 2.581

Molprobity Statistics.
  All-atom Clashscore : 8.04
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  5.71 %
    Favored  : 94.29 %
  Rotamer:
    Outliers :  1.62 %
    Allowed  : 12.98 %
    Favored  : 85.39 %
  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:  0.60 (0.27), residues: 1075
  helix:  2.23 (0.22), residues: 526
  sheet: -0.55 (0.54), residues: 114
  loop : -1.75 (0.29), residues: 435

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.004   0.000   ARG A 379 
 TYR   0.018   0.001   TYR B 570 
 PHE   0.023   0.001   PHE B 322 
 TRP   0.013   0.001   TRP B 647 
 HIS   0.002   0.001   HIS B 633 

Details of bonding type rmsd
  covalent geometry    : bond        0.00297 ( 8492)
  covalent geometry    : angle       0.55338 (11632)
  SS BOND              : bond        0.00125 (    6)
  SS BOND              : angle       0.77358 (   12)
  hydrogen bonds       : bond        0.03433 (  463)
  hydrogen bonds       : angle       4.29406 ( 1342)
  link_BETA1-4         : bond        0.00259 (    1)
  link_BETA1-4         : angle       1.97233 (    3)
  link_NAG-ASN         : bond        0.00596 (    8)
  link_NAG-ASN         : angle       2.77283 (   24)

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

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

  2150 Ramachandran restraints generated.
    1075 Oldfield, 0 Emsley, 1075 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2150 Ramachandran restraints generated.
    1075 Oldfield, 0 Emsley, 1075 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  82 residues out of total 942 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 12
    poor density    : 70
  time to evaluate  : 0.295 
Fit side-chains
REVERT: A  159 GLU cc_start: 0.8554 (OUTLIER) cc_final: 0.8192 (tt0)
REVERT: A  294 TYR cc_start: 0.8287 (OUTLIER) cc_final: 0.7967 (m-80)
REVERT: A  379 ARG cc_start: 0.8658 (tpp80) cc_final: 0.8449 (tpp80)
REVERT: B  510 MET cc_start: 0.8726 (OUTLIER) cc_final: 0.8173 (ttp)
  outliers start: 12
  outliers final: 8
  residues processed: 79
  average time/residue: 0.0795
  time to fit residues: 9.3855
Evaluate side-chains
  76 residues out of total 942 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 11
    poor density    : 65
  time to evaluate  : 0.311 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  159 GLU
Chi-restraints excluded: chain A residue  164 SER
Chi-restraints excluded: chain A residue  183 VAL
Chi-restraints excluded: chain A residue  294 TYR
Chi-restraints excluded: chain A residue  488 VAL
Chi-restraints excluded: chain A residue  520 ILE
Chi-restraints excluded: chain A residue  584 VAL
Chi-restraints excluded: chain A residue  627 LEU
Chi-restraints excluded: chain B residue   97 VAL
Chi-restraints excluded: chain B residue  510 MET
Chi-restraints excluded: chain B residue  552 VAL
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 108
   random chunks:
   chunk 93 optimal weight:    0.8980
   chunk 5 optimal weight:    0.8980
   chunk 83 optimal weight:    3.9990
   chunk 76 optimal weight:    3.9990
   chunk 59 optimal weight:    1.9990
   chunk 103 optimal weight:    0.0000
   chunk 1 optimal weight:    0.6980
   chunk 62 optimal weight:    0.3980
   chunk 55 optimal weight:    3.9990
   chunk 3 optimal weight:    0.6980
   chunk 20 optimal weight:    2.9990
   overall best weight:    0.5384

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

Flipped N/Q/H residues before XYZ refinement:
** B 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 420 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 624 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 = 0.3697 r_free = 0.3697 target = 0.137175 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 31)----------------|
| r_work = 0.3406 r_free = 0.3406 target = 0.113508 restraints weight = 28690.492|
|-----------------------------------------------------------------------------|
r_work (start): 0.3368 rms_B_bonded: 3.05
r_work: 0.3182 rms_B_bonded: 3.76 restraints_weight: 0.5000
r_work (final): 0.3182
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3185
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3185 r_free = 0.3185    target_work(ls_wunit_k1) = 0.099         |
| occupancies: max = 1.00  min = 0.41   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3185 r_free = 0.3185    target_work(ls_wunit_k1) = 0.099         |
| occupancies: max = 1.00  min = 0.41   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3185
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8453
moved from start:          0.1300

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.041   8507  Z= 0.125
  Angle     :  0.559   9.497  11671  Z= 0.278
  Chirality :  0.042   0.317   1389
  Planarity :  0.004   0.042   1426
  Dihedral  :  7.653  91.764   1344
  Min Nonbonded Distance : 2.596

Molprobity Statistics.
  All-atom Clashscore : 7.73
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  5.33 %
    Favored  : 94.67 %
  Rotamer:
    Outliers :  1.75 %
    Allowed  : 12.98 %
    Favored  : 85.27 %
  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:  0.80 (0.27), residues: 1075
  helix:  2.38 (0.22), residues: 526
  sheet: -0.39 (0.55), residues: 113
  loop : -1.65 (0.29), residues: 436

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.004   0.000   ARG A 379 
 TYR   0.017   0.001   TYR B 570 
 PHE   0.024   0.001   PHE B 322 
 TRP   0.013   0.001   TRP A 647 
 HIS   0.002   0.001   HIS B 614 

Details of bonding type rmsd
  covalent geometry    : bond        0.00291 ( 8492)
  covalent geometry    : angle       0.54480 (11632)
  SS BOND              : bond        0.00112 (    6)
  SS BOND              : angle       0.71316 (   12)
  hydrogen bonds       : bond        0.03229 (  463)
  hydrogen bonds       : angle       4.16602 ( 1342)
  link_BETA1-4         : bond        0.00266 (    1)
  link_BETA1-4         : angle       1.96779 (    3)
  link_NAG-ASN         : bond        0.00598 (    8)
  link_NAG-ASN         : angle       2.68061 (   24)

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

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

  2150 Ramachandran restraints generated.
    1075 Oldfield, 0 Emsley, 1075 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2150 Ramachandran restraints generated.
    1075 Oldfield, 0 Emsley, 1075 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  81 residues out of total 942 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 13
    poor density    : 68
  time to evaluate  : 0.307 
Fit side-chains
REVERT: A  159 GLU cc_start: 0.8442 (OUTLIER) cc_final: 0.8058 (tt0)
REVERT: A  294 TYR cc_start: 0.8213 (OUTLIER) cc_final: 0.7898 (m-80)
REVERT: B  510 MET cc_start: 0.8638 (OUTLIER) cc_final: 0.8058 (ttp)
  outliers start: 13
  outliers final: 9
  residues processed: 78
  average time/residue: 0.0796
  time to fit residues: 9.2831
Evaluate side-chains
  77 residues out of total 942 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 12
    poor density    : 65
  time to evaluate  : 0.309 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  159 GLU
Chi-restraints excluded: chain A residue  183 VAL
Chi-restraints excluded: chain A residue  294 TYR
Chi-restraints excluded: chain A residue  488 VAL
Chi-restraints excluded: chain A residue  520 ILE
Chi-restraints excluded: chain A residue  584 VAL
Chi-restraints excluded: chain A residue  627 LEU
Chi-restraints excluded: chain B residue   97 VAL
Chi-restraints excluded: chain B residue  167 VAL
Chi-restraints excluded: chain B residue  510 MET
Chi-restraints excluded: chain B residue  552 VAL
Chi-restraints excluded: chain B residue  614 HIS
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 108
   random chunks:
   chunk 70 optimal weight:    1.9990
   chunk 42 optimal weight:    0.9980
   chunk 82 optimal weight:    0.5980
   chunk 16 optimal weight:    2.9990
   chunk 100 optimal weight:    1.9990
   chunk 97 optimal weight:    3.9990
   chunk 76 optimal weight:    2.9990
   chunk 69 optimal weight:    0.7980
   chunk 41 optimal weight:    1.9990
   chunk 83 optimal weight:    3.9990
   chunk 11 optimal weight:    6.9990
   overall best weight:    1.2784

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

Flipped N/Q/H residues before XYZ refinement:
** B 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 624 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 = 0.3662 r_free = 0.3662 target = 0.134469 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 34)----------------|
| r_work = 0.3347 r_free = 0.3347 target = 0.110082 restraints weight = 31201.559|
|-----------------------------------------------------------------------------|
r_work (start): 0.3316 rms_B_bonded: 3.66
r_work: 0.3118 rms_B_bonded: 4.03 restraints_weight: 0.5000
r_work (final): 0.3118
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3123
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3123 r_free = 0.3123    target_work(ls_wunit_k1) = 0.095         |
| occupancies: max = 1.00  min = 0.41   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3123 r_free = 0.3123    target_work(ls_wunit_k1) = 0.095         |
| occupancies: max = 1.00  min = 0.42   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3123
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8525
moved from start:          0.1429

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.058   8507  Z= 0.221
  Angle     :  0.625   9.539  11671  Z= 0.313
  Chirality :  0.044   0.308   1389
  Planarity :  0.004   0.043   1426
  Dihedral  :  7.738  91.641   1344
  Min Nonbonded Distance : 2.581

Molprobity Statistics.
  All-atom Clashscore : 7.98
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  6.27 %
    Favored  : 93.73 %
  Rotamer:
    Outliers :  2.50 %
    Allowed  : 13.61 %
    Favored  : 83.90 %
  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:  0.53 (0.26), residues: 1075
  helix:  2.16 (0.22), residues: 526
  sheet: -0.53 (0.54), residues: 114
  loop : -1.78 (0.29), residues: 435

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.007   0.000   ARG A 379 
 TYR   0.021   0.002   TYR B 570 
 PHE   0.026   0.002   PHE B 322 
 TRP   0.012   0.001   TRP B 647 
 HIS   0.003   0.001   HIS B 135 

Details of bonding type rmsd
  covalent geometry    : bond        0.00530 ( 8492)
  covalent geometry    : angle       0.61210 (11632)
  SS BOND              : bond        0.00241 (    6)
  SS BOND              : angle       0.82053 (   12)
  hydrogen bonds       : bond        0.03796 (  463)
  hydrogen bonds       : angle       4.29344 ( 1342)
  link_BETA1-4         : bond        0.00260 (    1)
  link_BETA1-4         : angle       2.16143 (    3)
  link_NAG-ASN         : bond        0.00583 (    8)
  link_NAG-ASN         : angle       2.73787 (   24)

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

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

  2150 Ramachandran restraints generated.
    1075 Oldfield, 0 Emsley, 1075 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2150 Ramachandran restraints generated.
    1075 Oldfield, 0 Emsley, 1075 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  83 residues out of total 942 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 64
  time to evaluate  : 0.325 
Fit side-chains
REVERT: A  159 GLU cc_start: 0.8512 (OUTLIER) cc_final: 0.8158 (tt0)
REVERT: A  294 TYR cc_start: 0.8389 (OUTLIER) cc_final: 0.8089 (m-80)
REVERT: B  510 MET cc_start: 0.8742 (OUTLIER) cc_final: 0.8250 (ttp)
  outliers start: 19
  outliers final: 16
  residues processed: 80
  average time/residue: 0.0731
  time to fit residues: 9.0383
Evaluate side-chains
  82 residues out of total 942 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 63
  time to evaluate  : 0.311 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  159 GLU
Chi-restraints excluded: chain A residue  164 SER
Chi-restraints excluded: chain A residue  183 VAL
Chi-restraints excluded: chain A residue  294 TYR
Chi-restraints excluded: chain A residue  488 VAL
Chi-restraints excluded: chain A residue  520 ILE
Chi-restraints excluded: chain A residue  536 THR
Chi-restraints excluded: chain A residue  541 ILE
Chi-restraints excluded: chain A residue  561 VAL
Chi-restraints excluded: chain A residue  584 VAL
Chi-restraints excluded: chain A residue  627 LEU
Chi-restraints excluded: chain B residue   97 VAL
Chi-restraints excluded: chain B residue  167 VAL
Chi-restraints excluded: chain B residue  423 LEU
Chi-restraints excluded: chain B residue  510 MET
Chi-restraints excluded: chain B residue  545 ILE
Chi-restraints excluded: chain B residue  552 VAL
Chi-restraints excluded: chain B residue  561 VAL
Chi-restraints excluded: chain B residue  614 HIS
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 108
   random chunks:
   chunk 97 optimal weight:    2.9990
   chunk 76 optimal weight:    3.9990
   chunk 87 optimal weight:    1.9990
   chunk 16 optimal weight:    1.9990
   chunk 24 optimal weight:    0.9990
   chunk 2 optimal weight:    0.9980
   chunk 63 optimal weight:    4.9990
   chunk 106 optimal weight:    0.6980
   chunk 31 optimal weight:    0.0980
   chunk 54 optimal weight:    1.9990
   chunk 41 optimal weight:    0.9990
   overall best weight:    0.7584

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

Flipped N/Q/H residues before XYZ refinement:
** B 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 420 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 624 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 = 0.3671 r_free = 0.3671 target = 0.135156 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 31)----------------|
| r_work = 0.3363 r_free = 0.3363 target = 0.110589 restraints weight = 28840.383|
|-----------------------------------------------------------------------------|
r_work (start): 0.3346 rms_B_bonded: 3.07
r_work: 0.3152 rms_B_bonded: 4.02 restraints_weight: 0.5000
r_work (final): 0.3152
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3152
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3152 r_free = 0.3152    target_work(ls_wunit_k1) = 0.097         |
| occupancies: max = 1.00  min = 0.42   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3152 r_free = 0.3152    target_work(ls_wunit_k1) = 0.097         |
| occupancies: max = 1.00  min = 0.41   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3152
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8492
moved from start:          0.1445

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.045   8507  Z= 0.150
  Angle     :  0.579   9.427  11671  Z= 0.287
  Chirality :  0.042   0.306   1389
  Planarity :  0.004   0.042   1426
  Dihedral  :  7.624  90.840   1344
  Min Nonbonded Distance : 2.588

Molprobity Statistics.
  All-atom Clashscore : 7.55
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  5.43 %
    Favored  : 94.57 %
  Rotamer:
    Outliers :  2.50 %
    Allowed  : 14.61 %
    Favored  : 82.90 %
  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:  0.69 (0.27), residues: 1075
  helix:  2.31 (0.22), residues: 526
  sheet: -0.51 (0.53), residues: 114
  loop : -1.72 (0.29), residues: 435

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.007   0.000   ARG A 379 
 TYR   0.019   0.001   TYR B 570 
 PHE   0.024   0.001   PHE B 322 
 TRP   0.012   0.001   TRP B 647 
 HIS   0.002   0.001   HIS B 135 

Details of bonding type rmsd
  covalent geometry    : bond        0.00355 ( 8492)
  covalent geometry    : angle       0.56512 (11632)
  SS BOND              : bond        0.00142 (    6)
  SS BOND              : angle       0.70551 (   12)
  hydrogen bonds       : bond        0.03398 (  463)
  hydrogen bonds       : angle       4.16282 ( 1342)
  link_BETA1-4         : bond        0.00335 (    1)
  link_BETA1-4         : angle       2.00661 (    3)
  link_NAG-ASN         : bond        0.00589 (    8)
  link_NAG-ASN         : angle       2.68455 (   24)

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

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

  2150 Ramachandran restraints generated.
    1075 Oldfield, 0 Emsley, 1075 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2150 Ramachandran restraints generated.
    1075 Oldfield, 0 Emsley, 1075 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  91 residues out of total 942 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 72
  time to evaluate  : 0.267 
Fit side-chains
REVERT: A  159 GLU cc_start: 0.8464 (OUTLIER) cc_final: 0.8100 (tt0)
REVERT: A  294 TYR cc_start: 0.8317 (OUTLIER) cc_final: 0.7937 (m-80)
REVERT: B  325 MET cc_start: 0.8339 (ttm) cc_final: 0.8126 (ttt)
REVERT: B  510 MET cc_start: 0.8682 (OUTLIER) cc_final: 0.8135 (ttp)
  outliers start: 19
  outliers final: 16
  residues processed: 86
  average time/residue: 0.0717
  time to fit residues: 9.4951
Evaluate side-chains
  87 residues out of total 942 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 68
  time to evaluate  : 0.304 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  159 GLU
Chi-restraints excluded: chain A residue  164 SER
Chi-restraints excluded: chain A residue  183 VAL
Chi-restraints excluded: chain A residue  294 TYR
Chi-restraints excluded: chain A residue  488 VAL
Chi-restraints excluded: chain A residue  520 ILE
Chi-restraints excluded: chain A residue  536 THR
Chi-restraints excluded: chain A residue  541 ILE
Chi-restraints excluded: chain A residue  561 VAL
Chi-restraints excluded: chain A residue  584 VAL
Chi-restraints excluded: chain A residue  627 LEU
Chi-restraints excluded: chain B residue   97 VAL
Chi-restraints excluded: chain B residue  167 VAL
Chi-restraints excluded: chain B residue  423 LEU
Chi-restraints excluded: chain B residue  510 MET
Chi-restraints excluded: chain B residue  545 ILE
Chi-restraints excluded: chain B residue  552 VAL
Chi-restraints excluded: chain B residue  561 VAL
Chi-restraints excluded: chain B residue  614 HIS
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 108
   random chunks:
   chunk 42 optimal weight:    1.9990
   chunk 83 optimal weight:    3.9990
   chunk 80 optimal weight:    1.9990
   chunk 92 optimal weight:    1.9990
   chunk 98 optimal weight:    0.9980
   chunk 46 optimal weight:    0.4980
   chunk 41 optimal weight:    0.6980
   chunk 10 optimal weight:    7.9990
   chunk 63 optimal weight:    4.9990
   chunk 101 optimal weight:    0.0570
   chunk 107 optimal weight:    1.9990
   overall best weight:    0.8500

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

Flipped N/Q/H residues before XYZ refinement:
** B 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 420 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 624 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 = 0.3667 r_free = 0.3667 target = 0.134830 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 35)----------------|
| r_work = 0.3356 r_free = 0.3356 target = 0.110776 restraints weight = 36236.834|
|-----------------------------------------------------------------------------|
r_work (start): 0.3336 rms_B_bonded: 4.28
r_work: 0.3123 rms_B_bonded: 4.38 restraints_weight: 0.5000
r_work (final): 0.3123
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3126
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3126 r_free = 0.3126    target_work(ls_wunit_k1) = 0.095         |
| occupancies: max = 1.00  min = 0.41   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3126 r_free = 0.3126    target_work(ls_wunit_k1) = 0.095         |
| occupancies: max = 1.00  min = 0.41   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3126
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8516
moved from start:          0.1478

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.049   8507  Z= 0.164
  Angle     :  0.592   9.448  11671  Z= 0.295
  Chirality :  0.043   0.304   1389
  Planarity :  0.004   0.041   1426
  Dihedral  :  7.580  90.698   1344
  Min Nonbonded Distance : 2.525

Molprobity Statistics.
  All-atom Clashscore : 7.61
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  5.99 %
    Favored  : 94.01 %
  Rotamer:
    Outliers :  2.50 %
    Allowed  : 14.61 %
    Favored  : 82.90 %
  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:  0.65 (0.26), residues: 1075
  helix:  2.27 (0.22), residues: 526
  sheet: -0.52 (0.53), residues: 114
  loop : -1.73 (0.29), residues: 435

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.008   0.000   ARG A 379 
 TYR   0.019   0.001   TYR B 570 
 PHE   0.026   0.001   PHE B 322 
 TRP   0.012   0.001   TRP B 647 
 HIS   0.003   0.001   HIS B 135 

Details of bonding type rmsd
  covalent geometry    : bond        0.00391 ( 8492)
  covalent geometry    : angle       0.57939 (11632)
  SS BOND              : bond        0.00158 (    6)
  SS BOND              : angle       0.69978 (   12)
  hydrogen bonds       : bond        0.03493 (  463)
  hydrogen bonds       : angle       4.18637 ( 1342)
  link_BETA1-4         : bond        0.00235 (    1)
  link_BETA1-4         : angle       2.03177 (    3)
  link_NAG-ASN         : bond        0.00584 (    8)
  link_NAG-ASN         : angle       2.68800 (   24)

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

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

  2150 Ramachandran restraints generated.
    1075 Oldfield, 0 Emsley, 1075 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2150 Ramachandran restraints generated.
    1075 Oldfield, 0 Emsley, 1075 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  87 residues out of total 942 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 68
  time to evaluate  : 0.308 
Fit side-chains
REVERT: A  159 GLU cc_start: 0.8497 (OUTLIER) cc_final: 0.8136 (tt0)
REVERT: A  294 TYR cc_start: 0.8387 (OUTLIER) cc_final: 0.8003 (m-80)
REVERT: B  325 MET cc_start: 0.8411 (ttm) cc_final: 0.8192 (ttt)
REVERT: B  510 MET cc_start: 0.8737 (OUTLIER) cc_final: 0.8234 (ttp)
  outliers start: 19
  outliers final: 16
  residues processed: 82
  average time/residue: 0.0712
  time to fit residues: 9.0031
Evaluate side-chains
  86 residues out of total 942 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 67
  time to evaluate  : 0.307 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  159 GLU
Chi-restraints excluded: chain A residue  164 SER
Chi-restraints excluded: chain A residue  183 VAL
Chi-restraints excluded: chain A residue  294 TYR
Chi-restraints excluded: chain A residue  488 VAL
Chi-restraints excluded: chain A residue  520 ILE
Chi-restraints excluded: chain A residue  536 THR
Chi-restraints excluded: chain A residue  541 ILE
Chi-restraints excluded: chain A residue  561 VAL
Chi-restraints excluded: chain A residue  584 VAL
Chi-restraints excluded: chain A residue  627 LEU
Chi-restraints excluded: chain B residue   97 VAL
Chi-restraints excluded: chain B residue  167 VAL
Chi-restraints excluded: chain B residue  423 LEU
Chi-restraints excluded: chain B residue  510 MET
Chi-restraints excluded: chain B residue  545 ILE
Chi-restraints excluded: chain B residue  552 VAL
Chi-restraints excluded: chain B residue  561 VAL
Chi-restraints excluded: chain B residue  614 HIS
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 108
   random chunks:
   chunk 77 optimal weight:    2.9990
   chunk 100 optimal weight:    4.9990
   chunk 88 optimal weight:    1.9990
   chunk 23 optimal weight:    0.6980
   chunk 3 optimal weight:    2.9990
   chunk 37 optimal weight:    0.0870
   chunk 89 optimal weight:    0.7980
   chunk 30 optimal weight:    1.9990
   chunk 36 optimal weight:    1.9990
   chunk 55 optimal weight:    5.9990
   chunk 22 optimal weight:    1.9990
   overall best weight:    1.1162

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

Flipped N/Q/H residues before XYZ refinement:
** B 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 420 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 624 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 = 0.3655 r_free = 0.3655 target = 0.133721 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 28)----------------|
| r_work = 0.3352 r_free = 0.3352 target = 0.110037 restraints weight = 45257.325|
|-----------------------------------------------------------------------------|
r_work (start): 0.3317 rms_B_bonded: 5.74
r_work: 0.3027 rms_B_bonded: 5.70 restraints_weight: 2.0000
r_work (final): 0.3027
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3034
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3034 r_free = 0.3034    target_work(ls_wunit_k1) = 0.089         |
| occupancies: max = 1.00  min = 0.41   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3034 r_free = 0.3034    target_work(ls_wunit_k1) = 0.089         |
| occupancies: max = 1.00  min = 0.42   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3034
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8600
moved from start:          0.1572

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.057   8507  Z= 0.199
  Angle     :  0.618   9.467  11671  Z= 0.309
  Chirality :  0.044   0.299   1389
  Planarity :  0.004   0.041   1426
  Dihedral  :  7.605  89.949   1344
  Min Nonbonded Distance : 2.538

Molprobity Statistics.
  All-atom Clashscore : 7.92
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  6.55 %
    Favored  : 93.45 %
  Rotamer:
    Outliers :  2.50 %
    Allowed  : 14.36 %
    Favored  : 83.15 %
  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:  0.51 (0.26), residues: 1075
  helix:  2.17 (0.22), residues: 526
  sheet: -0.60 (0.53), residues: 114
  loop : -1.81 (0.28), residues: 435

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.008   0.000   ARG A 379 
 TYR   0.021   0.002   TYR B 570 
 PHE   0.030   0.002   PHE B 322 
 TRP   0.013   0.001   TRP B 647 
 HIS   0.003   0.001   HIS B 135 

Details of bonding type rmsd
  covalent geometry    : bond        0.00476 ( 8492)
  covalent geometry    : angle       0.60493 (11632)
  SS BOND              : bond        0.00199 (    6)
  SS BOND              : angle       0.75790 (   12)
  hydrogen bonds       : bond        0.03772 (  463)
  hydrogen bonds       : angle       4.27331 ( 1342)
  link_BETA1-4         : bond        0.00215 (    1)
  link_BETA1-4         : angle       2.14450 (    3)
  link_NAG-ASN         : bond        0.00583 (    8)
  link_NAG-ASN         : angle       2.72222 (   24)

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

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

  2150 Ramachandran restraints generated.
    1075 Oldfield, 0 Emsley, 1075 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2150 Ramachandran restraints generated.
    1075 Oldfield, 0 Emsley, 1075 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  84 residues out of total 942 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 65
  time to evaluate  : 0.314 
Fit side-chains
REVERT: A  159 GLU cc_start: 0.8605 (OUTLIER) cc_final: 0.8288 (tt0)
REVERT: A  294 TYR cc_start: 0.8535 (OUTLIER) cc_final: 0.8094 (m-80)
REVERT: B  325 MET cc_start: 0.8499 (ttm) cc_final: 0.8256 (ttt)
REVERT: B  510 MET cc_start: 0.8867 (OUTLIER) cc_final: 0.8418 (ttp)
  outliers start: 19
  outliers final: 16
  residues processed: 81
  average time/residue: 0.0704
  time to fit residues: 8.7922
Evaluate side-chains
  83 residues out of total 942 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 64
  time to evaluate  : 0.290 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  159 GLU
Chi-restraints excluded: chain A residue  164 SER
Chi-restraints excluded: chain A residue  183 VAL
Chi-restraints excluded: chain A residue  294 TYR
Chi-restraints excluded: chain A residue  488 VAL
Chi-restraints excluded: chain A residue  520 ILE
Chi-restraints excluded: chain A residue  536 THR
Chi-restraints excluded: chain A residue  541 ILE
Chi-restraints excluded: chain A residue  561 VAL
Chi-restraints excluded: chain A residue  584 VAL
Chi-restraints excluded: chain A residue  627 LEU
Chi-restraints excluded: chain B residue   97 VAL
Chi-restraints excluded: chain B residue  167 VAL
Chi-restraints excluded: chain B residue  423 LEU
Chi-restraints excluded: chain B residue  510 MET
Chi-restraints excluded: chain B residue  545 ILE
Chi-restraints excluded: chain B residue  552 VAL
Chi-restraints excluded: chain B residue  561 VAL
Chi-restraints excluded: chain B residue  614 HIS
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 108
   random chunks:
   chunk 21 optimal weight:    0.8980
   chunk 98 optimal weight:    0.7980
   chunk 67 optimal weight:    7.9990
   chunk 71 optimal weight:    0.8980
   chunk 49 optimal weight:    1.9990
   chunk 31 optimal weight:    0.0060
   chunk 11 optimal weight:    0.9980
   chunk 75 optimal weight:    0.7980
   chunk 30 optimal weight:    0.7980
   chunk 23 optimal weight:    1.9990
   chunk 18 optimal weight:    2.9990
   overall best weight:    0.6596

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

Flipped N/Q/H residues before XYZ refinement:
** B 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 420 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 624 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 = 0.3676 r_free = 0.3676 target = 0.135533 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 36)----------------|
| r_work = 0.3354 r_free = 0.3354 target = 0.110193 restraints weight = 21767.868|
|-----------------------------------------------------------------------------|
r_work (start): 0.3323 rms_B_bonded: 2.96
r_work: 0.3201 rms_B_bonded: 3.27 restraints_weight: 0.5000
r_work (final): 0.3201
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3207
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3207 r_free = 0.3207    target_work(ls_wunit_k1) = 0.100         |
| occupancies: max = 1.00  min = 0.42   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3207 r_free = 0.3207    target_work(ls_wunit_k1) = 0.100         |
| occupancies: max = 1.00  min = 0.42   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3207
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8446
moved from start:          0.1493

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.042   8507  Z= 0.138
  Angle     :  0.576   9.372  11671  Z= 0.286
  Chirality :  0.042   0.301   1389
  Planarity :  0.004   0.040   1426
  Dihedral  :  7.466  89.713   1344
  Min Nonbonded Distance : 2.556

Molprobity Statistics.
  All-atom Clashscore : 7.73
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  5.61 %
    Favored  : 94.39 %
  Rotamer:
    Outliers :  2.37 %
    Allowed  : 14.73 %
    Favored  : 82.90 %
  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:  0.74 (0.27), residues: 1075
  helix:  2.37 (0.22), residues: 526
  sheet: -0.51 (0.52), residues: 115
  loop : -1.70 (0.29), residues: 434

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.007   0.000   ARG A 379 
 TYR   0.018   0.001   TYR B 570 
 PHE   0.026   0.001   PHE B 322 
 TRP   0.013   0.001   TRP B 647 
 HIS   0.002   0.001   HIS B 614 

Details of bonding type rmsd
  covalent geometry    : bond        0.00324 ( 8492)
  covalent geometry    : angle       0.56257 (11632)
  SS BOND              : bond        0.00123 (    6)
  SS BOND              : angle       0.66720 (   12)
  hydrogen bonds       : bond        0.03343 (  463)
  hydrogen bonds       : angle       4.13459 ( 1342)
  link_BETA1-4         : bond        0.00288 (    1)
  link_BETA1-4         : angle       1.98577 (    3)
  link_NAG-ASN         : bond        0.00592 (    8)
  link_NAG-ASN         : angle       2.66884 (   24)
Origin is already at (0, 0, 0), no shifts will be applied

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Job complete
usr+sys time: 1960.37 seconds
wall clock time: 34 minutes 27.40 seconds (2067.40 seconds total)