Starting phenix.real_space_refine
on Thu Jul 24 07:23:09 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/7vaf_31839/07_2025/7vaf_31839.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/7vaf_31839/07_2025/7vaf_31839.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=3.11
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/cci-nas-00/data/ceres_data/7vaf_31839/07_2025/7vaf_31839.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/7vaf_31839/07_2025/7vaf_31839.map"
    model {
      file = "/net/cci-nas-00/data/ceres_data/7vaf_31839/07_2025/7vaf_31839.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/7vaf_31839/07_2025/7vaf_31839.cif"
  }
  resolution = 3.11
  write_initial_geo_file = False
  refinement {
    macro_cycles = 10
  }
  qi {
    qm_restraints {
      package {
        program = *test
      }
    }
  }


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

Validating inputs
Origin is already at (0, 0, 0), no shifts will be applied
-------------------------------------------------------------------------------
Processing inputs
*****************
Set random seed
  Set to: 0
Set model cs if undefined
Decide on map wrapping
  Map wrapping is set to: False
Normalize map: mean=0, sd=1
  Input map: mean=   0.000 sd=   0.002
Set stop_for_unknowns flag
  Set to: True
Assert model is a single copy model
Assert all atoms have isotropic ADPs
Construct map_model_manager
Extract box with map and model
Check model and map are aligned
Set scattering table
  Set to: electron
  Number of scattering types: 4
    Type Number    sf(0)   Gaussians
     S      40      5.16       5
     C    3629      2.51       5
     N     899      2.21       5
     O    1057      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 14 residue(s): 0.02s

  Monomer Library directory:
    "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5711/modules/chem_data/mon_lib"
  Total number of atoms: 5625
  Number of models: 1
  Model: ""
    Number of chains: 3
    Chain: "H"
      Number of atoms: 1669
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 221, 1669
          Classifications: {'peptide': 221}
          Link IDs: {'PTRANS': 15, 'TRANS': 205}
    Chain: "L"
      Number of atoms: 1684
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 216, 1684
          Classifications: {'peptide': 216}
          Link IDs: {'PTRANS': 9, 'TRANS': 206}
    Chain: "A"
      Number of atoms: 2272
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 297, 2272
          Classifications: {'peptide': 297}
          Link IDs: {'PTRANS': 16, 'TRANS': 280}
  Time building chain proxies: 3.81, per 1000 atoms: 0.68
  Number of scatterers: 5625
  At special positions: 0
  Unit cell: (85.905, 75.945, 141.93, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 4
    Type Number    sf(0)
     S      40     16.00
     O    1057      8.00
     N     899      7.00
     C    3629      6.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: pdb=" SG  CYS H  22 " - pdb=" SG  CYS H  96 " distance=2.03
    Simple disulfide: pdb=" SG  CYS H 148 " - pdb=" SG  CYS H 203 " distance=2.03
    Simple disulfide: pdb=" SG  CYS L  23 " - pdb=" SG  CYS L  94 " distance=2.03

  Automatic linking
    Parameters for automatic linking
      Linking & cutoffs
        Metal                : Auto  - 3.00
        Amino acid           : True  - 1.90
        Carbohydrate         : True  - 1.99
        Ligands              : True  - 1.99
        Small molecules      : False - 1.98
        Amino acid - RNA/DNA : False
      
  Number of custom bonds: simple=0, symmetry=0
  Time building additional restraints: 1.47
  Conformation dependent library (CDL) restraints added in 707.0 milliseconds
  

  1456 Ramachandran restraints generated.
    728 Oldfield, 0 Emsley, 728 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  1360

  Finding SS restraints...
    Secondary structure from input PDB file:
      18 helices and 10 sheets defined
      36.8% alpha, 22.9% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 0.67
  Creating SS restraints...
    Processing helix  chain 'H' and resid 28 through 32
      removed outlier: 3.568A  pdb=" N   TYR H  32 " --> pdb=" O   PHE H  29 " (cutoff:3.500A)
    Processing helix  chain 'L' and resid 85 through 89
      removed outlier: 4.153A  pdb=" N   LEU L  89 " --> pdb=" O   ALA L  86 " (cutoff:3.500A)
    Processing helix  chain 'L' and resid 126 through 132
    Processing helix  chain 'L' and resid 190 through 195
      removed outlier: 3.578A  pdb=" N   HIS L 194 " --> pdb=" O   GLU L 190 " (cutoff:3.500A)
      removed outlier: 3.541A  pdb=" N   ASN L 195 " --> pdb=" O   TYR L 191 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'L' and resid 190 through 195'
    Processing helix  chain 'A' and resid 23 through 44
    Processing helix  chain 'A' and resid 48 through 57
    Processing helix  chain 'A' and resid 59 through 71
      removed outlier: 3.706A  pdb=" N   VAL A  63 " --> pdb=" O   LYS A  59 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 71 through 84
    Processing helix  chain 'A' and resid 86 through 98
    Processing helix  chain 'A' and resid 102 through 109
      removed outlier: 3.768A  pdb=" N   ASN A 106 " --> pdb=" O   GLY A 102 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 115 through 141
      removed outlier: 3.819A  pdb=" N   SER A 119 " --> pdb=" O   ASP A 115 " (cutoff:3.500A)
      removed outlier: 4.080A  pdb=" N   ILE A 120 " --> pdb=" O   MET A 116 " (cutoff:3.500A)
      removed outlier: 4.240A  pdb=" N   VAL A 121 " --> pdb=" O   ASN A 117 " (cutoff:3.500A)
      removed outlier: 3.573A  pdb=" N   GLY A 132 " --> pdb=" O   PHE A 128 " (cutoff:3.500A)
      Proline residue:  A 135  - end of helix
      removed outlier: 3.921A  pdb=" N   TYR A 141 " --> pdb=" O   LEU A 137 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 150 through 154
      removed outlier: 3.510A  pdb=" N   LYS A 153 " --> pdb=" O   LEU A 150 " (cutoff:3.500A)
      removed outlier: 3.988A  pdb=" N   VAL A 154 " --> pdb=" O   LYS A 151 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'A' and resid 150 through 154'
    Processing helix  chain 'A' and resid 156 through 180
      Proline residue:  A 169  - end of helix
    Processing helix  chain 'A' and resid 183 through 211
      removed outlier: 3.555A  pdb=" N   GLY A 190 " --> pdb=" O   TYR A 186 " (cutoff:3.500A)
      removed outlier: 3.700A  pdb=" N   SER A 199 " --> pdb=" O   THR A 195 " (cutoff:3.500A)
      removed outlier: 3.642A  pdb=" N   VAL A 200 " --> pdb=" O   PHE A 196 " (cutoff:3.500A)
      removed outlier: 4.331A  pdb=" N   LEU A 205 " --> pdb=" O   ALA A 201 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 219 through 244
      Proline residue:  A 230  - end of helix
    Processing helix  chain 'A' and resid 247 through 260
      removed outlier: 3.810A  pdb=" N   PHE A 260 " --> pdb=" O   MET A 256 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 262 through 274
      removed outlier: 4.271A  pdb=" N   CYS A 266 " --> pdb=" O   ASN A 262 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 284 through 311
      removed outlier: 3.546A  pdb=" N   LYS A 311 " --> pdb=" O   TYR A 307 " (cutoff:3.500A)
    Processing sheet with id=AA1, first strand: chain 'H' and resid 4 through 6
    Processing sheet with id=AA2, first strand: chain 'H' and resid 10 through 12
      removed outlier: 6.503A  pdb=" N   GLU H  10 " --> pdb=" O   THR H 118 " (cutoff:3.500A)
      removed outlier: 6.527A  pdb=" N   ILE H  34 " --> pdb=" O   TYR H  50 " (cutoff:3.500A)
      removed outlier: 4.405A  pdb=" N   TYR H  50 " --> pdb=" O   ILE H  34 " (cutoff:3.500A)
      removed outlier: 6.833A  pdb=" N   TRP H  36 " --> pdb=" O   ILE H  48 " (cutoff:3.500A)
      removed outlier: 3.530A  pdb=" N   GLY H  57 " --> pdb=" O   ASN H  52 " (cutoff:3.500A)
    Processing sheet with id=AA3, first strand: chain 'H' and resid 10 through 12
      removed outlier: 6.503A  pdb=" N   GLU H  10 " --> pdb=" O   THR H 118 " (cutoff:3.500A)
      removed outlier: 3.898A  pdb=" N   TYR H 110 " --> pdb=" O   ARG H  98 " (cutoff:3.500A)
      removed outlier: 8.401A  pdb=" N   TYR H 100 " --> pdb=" O   PHE H 108 " (cutoff:3.500A)
      removed outlier: 7.450A  pdb=" N   PHE H 108 " --> pdb=" O   TYR H 100 " (cutoff:3.500A)
    Processing sheet with id=AA4, first strand: chain 'H' and resid 128 through 132
      removed outlier: 4.050A  pdb=" N   GLY H 147 " --> pdb=" O   LEU H 132 " (cutoff:3.500A)
      removed outlier: 3.910A  pdb=" N   CYS H 148 " --> pdb=" O   SER H 187 " (cutoff:3.500A)
      removed outlier: 4.498A  pdb=" N   SER H 187 " --> pdb=" O   CYS H 148 " (cutoff:3.500A)
      removed outlier: 3.712A  pdb=" N   VAL H 150 " --> pdb=" O   MET H 185 " (cutoff:3.500A)
      removed outlier: 3.974A  pdb=" N   MET H 185 " --> pdb=" O   VAL H 150 " (cutoff:3.500A)
      removed outlier: 6.549A  pdb=" N   THR H 184 " --> pdb=" O   ALA H 176 " (cutoff:3.500A)
      removed outlier: 4.417A  pdb=" N   ALA H 176 " --> pdb=" O   THR H 184 " (cutoff:3.500A)
      removed outlier: 3.710A  pdb=" N   SER H 186 " --> pdb=" O   PHE H 174 " (cutoff:3.500A)
    Processing sheet with id=AA5, first strand: chain 'H' and resid 159 through 161
    Processing sheet with id=AA6, first strand: chain 'L' and resid 10 through 12
      removed outlier: 6.744A  pdb=" N   LEU L  11 " --> pdb=" O   GLU L 110 " (cutoff:3.500A)
    Processing sheet with id=AA7, first strand: chain 'L' and resid 19 through 21
      removed outlier: 3.950A  pdb=" N   VAL L  19 " --> pdb=" O   ILE L  81 " (cutoff:3.500A)
      removed outlier: 3.780A  pdb=" N   ILE L  81 " --> pdb=" O   VAL L  19 " (cutoff:3.500A)
    Processing sheet with id=AA8, first strand: chain 'L' and resid 40 through 43
      removed outlier: 6.613A  pdb=" N   TRP L  41 " --> pdb=" O   LEU L  53 " (cutoff:3.500A)
    Processing sheet with id=AA9, first strand: chain 'L' and resid 119 through 123
      removed outlier: 3.826A  pdb=" N   ASN L 143 " --> pdb=" O   TYR L 178 " (cutoff:3.500A)
      removed outlier: 6.141A  pdb=" N   TYR L 178 " --> pdb=" O   ASN L 143 " (cutoff:3.500A)
    Processing sheet with id=AB1, first strand: chain 'L' and resid 158 through 159

    270 hydrogen bonds defined for protein.
    753 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: 1.53

  Time building geometry restraints manager: 1.64 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: 1711
        1.34 -     1.46: 1379
        1.46 -     1.58: 2608
        1.58 -     1.70: 0
        1.70 -     1.82: 63
  Bond restraints: 5761
  Sorted by residual:
  bond pdb=" N   ALA H  16 "
       pdb=" CA  ALA H  16 "
    ideal  model  delta    sigma   weight residual
    1.457  1.474 -0.017 1.29e-02 6.01e+03 1.67e+00
  bond pdb=" CA  ALA H  16 "
       pdb=" CB  ALA H  16 "
    ideal  model  delta    sigma   weight residual
    1.530  1.514  0.016 1.69e-02 3.50e+03 8.66e-01
  bond pdb=" CA  VAL A 154 "
       pdb=" CB  VAL A 154 "
    ideal  model  delta    sigma   weight residual
    1.526  1.539 -0.013 1.55e-02 4.16e+03 7.53e-01
  bond pdb=" CB  ASN H  55 "
       pdb=" CG  ASN H  55 "
    ideal  model  delta    sigma   weight residual
    1.516  1.536 -0.020 2.50e-02 1.60e+03 6.48e-01
  bond pdb=" CB  GLU L 159 "
       pdb=" CG  GLU L 159 "
    ideal  model  delta    sigma   weight residual
    1.520  1.543 -0.023 3.00e-02 1.11e+03 6.00e-01
  ... (remaining 5756 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     1.38: 7597
        1.38 -     2.77: 167
        2.77 -     4.15: 42
        4.15 -     5.54: 17
        5.54 -     6.92: 4
  Bond angle restraints: 7827
  Sorted by residual:
  angle pdb=" C   TRP L  56 "
        pdb=" N   ALA L  57 "
        pdb=" CA  ALA L  57 "
      ideal   model   delta    sigma   weight residual
     121.54  126.44   -4.90 1.91e+00 2.74e-01 6.59e+00
  angle pdb=" C   PRO L   8 "
        pdb=" N   SER L   9 "
        pdb=" CA  SER L   9 "
      ideal   model   delta    sigma   weight residual
     121.54  126.38   -4.84 1.91e+00 2.74e-01 6.43e+00
  angle pdb=" C   ALA H  16 "
        pdb=" CA  ALA H  16 "
        pdb=" CB  ALA H  16 "
      ideal   model   delta    sigma   weight residual
     110.42  115.20   -4.78 1.99e+00 2.53e-01 5.76e+00
  angle pdb=" C   MET A 112 "
        pdb=" N   LYS A 113 "
        pdb=" CA  LYS A 113 "
      ideal   model   delta    sigma   weight residual
     121.54  125.49   -3.95 1.91e+00 2.74e-01 4.28e+00
  angle pdb=" CA  CYS L  94 "
        pdb=" CB  CYS L  94 "
        pdb=" SG  CYS L  94 "
      ideal   model   delta    sigma   weight residual
     114.40  119.11   -4.71 2.30e+00 1.89e-01 4.20e+00
  ... (remaining 7822 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    16.73: 3095
       16.73 -    33.45: 279
       33.45 -    50.18: 56
       50.18 -    66.91: 6
       66.91 -    83.64: 7
  Dihedral angle restraints: 3443
    sinusoidal: 1317
      harmonic: 2126
  Sorted by residual:
  dihedral pdb=" CB  CYS L  23 "
           pdb=" SG  CYS L  23 "
           pdb=" SG  CYS L  94 "
           pdb=" CB  CYS L  94 "
      ideal   model   delta sinusoidal    sigma   weight residual
      93.00  166.24  -73.24     1      1.00e+01 1.00e-02 6.83e+01
  dihedral pdb=" CB  CYS H 148 "
           pdb=" SG  CYS H 148 "
           pdb=" SG  CYS H 203 "
           pdb=" CB  CYS H 203 "
      ideal   model   delta sinusoidal    sigma   weight residual
      93.00  138.20  -45.20     1      1.00e+01 1.00e-02 2.84e+01
  dihedral pdb=" CB  CYS H  22 "
           pdb=" SG  CYS H  22 "
           pdb=" SG  CYS H  96 "
           pdb=" CB  CYS H  96 "
      ideal   model   delta sinusoidal    sigma   weight residual
      93.00   66.55   26.45     1      1.00e+01 1.00e-02 1.00e+01
  ... (remaining 3440 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.028: 535
       0.028 -    0.057: 240
       0.057 -    0.085: 74
       0.085 -    0.113: 52
       0.113 -    0.142: 10
  Chirality restraints: 911
  Sorted by residual:
  chirality pdb=" CA  ILE H 104 "
            pdb=" N   ILE H 104 "
            pdb=" C   ILE H 104 "
            pdb=" CB  ILE H 104 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.43    2.58   -0.14 2.00e-01 2.50e+01 5.02e-01
  chirality pdb=" CB  THR A 268 "
            pdb=" CA  THR A 268 "
            pdb=" OG1 THR A 268 "
            pdb=" CG2 THR A 268 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.55    2.42    0.13 2.00e-01 2.50e+01 4.33e-01
  chirality pdb=" CA  VAL L 120 "
            pdb=" N   VAL L 120 "
            pdb=" C   VAL L 120 "
            pdb=" CB  VAL L 120 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.44    2.57   -0.13 2.00e-01 2.50e+01 4.31e-01
  ... (remaining 908 not shown)

  Planarity restraints: 964
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   THR H 125 "    0.024 5.00e-02 4.00e+02   3.65e-02 2.13e+00
        pdb=" N   PRO H 126 "   -0.063 5.00e-02 4.00e+02
        pdb=" CA  PRO H 126 "    0.019 5.00e-02 4.00e+02
        pdb=" CD  PRO H 126 "    0.020 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CG  GLN L  85 "    0.006 2.00e-02 2.50e+03   1.16e-02 1.36e+00
        pdb=" CD  GLN L  85 "   -0.020 2.00e-02 2.50e+03
        pdb=" OE1 GLN L  85 "    0.008 2.00e-02 2.50e+03
        pdb=" NE2 GLN L  85 "    0.007 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CB  PHE A  48 "   -0.006 2.00e-02 2.50e+03   8.72e-03 1.33e+00
        pdb=" CG  PHE A  48 "    0.020 2.00e-02 2.50e+03
        pdb=" CD1 PHE A  48 "   -0.007 2.00e-02 2.50e+03
        pdb=" CD2 PHE A  48 "   -0.007 2.00e-02 2.50e+03
        pdb=" CE1 PHE A  48 "   -0.000 2.00e-02 2.50e+03
        pdb=" CE2 PHE A  48 "    0.000 2.00e-02 2.50e+03
        pdb=" CZ  PHE A  48 "    0.000 2.00e-02 2.50e+03
  ... (remaining 961 not shown)

  Histogram of nonbonded interaction distances:
        2.26 -     2.79: 1281
        2.79 -     3.32: 5356
        3.32 -     3.85: 9073
        3.85 -     4.37: 10154
        4.37 -     4.90: 17991
  Nonbonded interactions: 43855
  Sorted by model distance:
  nonbonded pdb=" O   LEU A 138 "
            pdb=" OG  SER A 142 "
     model   vdw
     2.264 3.040
  nonbonded pdb=" OE1 GLN L   6 "
            pdb=" OG1 THR L 107 "
     model   vdw
     2.287 3.040
  nonbonded pdb=" NE2 GLN L  96 "
            pdb=" O   LEU L 100 "
     model   vdw
     2.321 3.120
  nonbonded pdb=" OD1 ASN A 106 "
            pdb=" OG  SER A 119 "
     model   vdw
     2.321 3.040
  nonbonded pdb=" OG  SER L 126 "
            pdb=" OE1 GLU L 128 "
     model   vdw
     2.349 3.040
  ... (remaining 43850 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
========== WARNING! ============

  No NCS relation were found !!!

================================

Found NCS groups:
  found none.
Set up NCS constraints
  No NCS constraints will be used in refinement.
Set refine NCS operators
Adjust number of macro_cycles
  Number of macro_cycles: 10
Reset NCS operators
Extract rigid body selections
Check and reset occupancies
  Occupancies: min=1.00 max=1.00 mean=1.00
Load rotamer database and sin/cos tables
Set ADP refinement strategy
  ADPs will be refined as individual isotropic
Make a string to write initial .geo file
Internal consistency checks
Time:
  Set random seed:                         0.000
  Set model cs if undefined:               0.000
  Decide on map wrapping:                  0.000
  Normalize map: mean=0, sd=1:             0.610
  Set stop_for_unknowns flag:              0.000
  Assert model is a single copy model:     0.000
  Assert all atoms have isotropic ADPs:    0.000
  Construct map_model_manager:             0.010
  Extract box with map and model:          0.210
  Check model and map are aligned:         0.040
  Set scattering table:                    0.070
  Process input model:                     17.070
  Find NCS groups from input model:        0.060
  Set up NCS constraints:                  0.020
  Set refine NCS operators:                0.000
  Adjust number of macro_cycles:           0.000
  Reset NCS operators:                     0.000
  Extract rigid body selections:           0.000
  Check and reset occupancies:             0.000
  Load rotamer database and sin/cos tables:2.770
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   20.860
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7866
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      :  0.002   0.028   5764  Z= 0.100
  Angle     :  0.561   6.923   7833  Z= 0.275
  Chirality :  0.041   0.142    911
  Planarity :  0.003   0.036    964
  Dihedral  : 13.384  83.635   2074
  Min Nonbonded Distance : 2.264

Molprobity Statistics.
  All-atom Clashscore : 8.84
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  7.28 %
    Favored  : 92.72 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  0.31 %
    Favored  : 99.69 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.32 (0.32), residues: 728
  helix:  1.38 (0.34), residues: 245
  sheet:  0.71 (0.39), residues: 194
  loop : -1.17 (0.36), residues: 289

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.006   0.001   TRP L  56 
 HIS   0.003   0.000   HIS H  35 
 PHE   0.020   0.001   PHE A  48 
 TYR   0.011   0.001   TYR L  55 
 ARG   0.001   0.000   ARG A 180 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.12520 (  266)
  hydrogen bonds       : angle       6.03596 (  753)
  SS BOND              : bond        0.00261 (    3)
  SS BOND              : angle       0.16802 (    6)
  covalent geometry    : bond        0.00211 ( 5761)
  covalent geometry    : angle       0.56141 ( 7827)

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

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

  1456 Ramachandran restraints generated.
    728 Oldfield, 0 Emsley, 728 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1456 Ramachandran restraints generated.
    728 Oldfield, 0 Emsley, 728 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  222 residues out of total 641 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 222
  time to evaluate  : 0.632 
Fit side-chains
REVERT: L   20 THR cc_start: 0.8750 (p) cc_final: 0.8519 (p)
REVERT: L  129 GLN cc_start: 0.8601 (tp-100) cc_final: 0.8335 (tp40)
REVERT: L  139 CYS cc_start: 0.6902 (p) cc_final: 0.6461 (p)
REVERT: L  153 TRP cc_start: 0.8296 (m100) cc_final: 0.7897 (m100)
REVERT: L  180 MET cc_start: 0.8417 (ttt) cc_final: 0.7946 (ttt)
REVERT: A   59 LYS cc_start: 0.7783 (tttm) cc_final: 0.7362 (ttmt)
REVERT: A  143 LYS cc_start: 0.8221 (tttm) cc_final: 0.7955 (mmtt)
REVERT: A  239 ILE cc_start: 0.9301 (mm) cc_final: 0.9096 (mm)
REVERT: A  298 LEU cc_start: 0.8742 (mt) cc_final: 0.8514 (mt)
REVERT: A  299 LEU cc_start: 0.8865 (tp) cc_final: 0.8471 (tp)
REVERT: A  307 TYR cc_start: 0.8253 (t80) cc_final: 0.8006 (t80)
  outliers start: 0
  outliers final: 0
  residues processed: 222
  average time/residue: 0.1320
  time to fit residues: 40.4439
Evaluate side-chains
  174 residues out of total 641 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 174
  time to evaluate  : 0.690 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 72
   random chunks:
   chunk 60 optimal weight:    2.9990
   chunk 54 optimal weight:    2.9990
   chunk 30 optimal weight:    1.9990
   chunk 18 optimal weight:    6.9990
   chunk 36 optimal weight:    0.0980
   chunk 29 optimal weight:    5.9990
   chunk 56 optimal weight:    2.9990
   chunk 21 optimal weight:    3.9990
   chunk 34 optimal weight:    4.9990
   chunk 42 optimal weight:   10.0000
   chunk 65 optimal weight:    0.5980
   overall best weight:    1.7386

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

Flipped N/Q/H residues before XYZ refinement:
L   6 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3636 r_free = 0.3636 target = 0.133934 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 33)----------------|
| r_work = 0.3244 r_free = 0.3244 target = 0.104401 restraints weight = 9370.512|
|-----------------------------------------------------------------------------|
r_work (start): 0.3227 rms_B_bonded: 2.92
r_work: 0.3108 rms_B_bonded: 3.23 restraints_weight: 0.5000
r_work (final): 0.3108
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7781
moved from start:          0.2152

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.006   0.089   5764  Z= 0.262
  Angle     :  0.718   8.053   7833  Z= 0.358
  Chirality :  0.048   0.174    911
  Planarity :  0.004   0.036    964
  Dihedral  :  4.297  15.813    781
  Min Nonbonded Distance : 2.430

Molprobity Statistics.
  All-atom Clashscore : 8.93
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  8.10 %
    Favored  : 91.90 %
  Rotamer:
    Outliers :  2.18 %
    Allowed  : 12.95 %
    Favored  : 84.87 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.25 (0.32), residues: 728
  helix:  1.40 (0.33), residues: 249
  sheet:  0.63 (0.39), residues: 188
  loop : -1.25 (0.35), residues: 291

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.015   0.002   TRP L 168 
 HIS   0.006   0.001   HIS H  35 
 PHE   0.018   0.002   PHE L 140 
 TYR   0.023   0.002   TYR H 183 
 ARG   0.004   0.001   ARG L 160 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.04132 (  266)
  hydrogen bonds       : angle       4.74222 (  753)
  SS BOND              : bond        0.00471 (    3)
  SS BOND              : angle       0.51624 (    6)
  covalent geometry    : bond        0.00633 ( 5761)
  covalent geometry    : angle       0.71775 ( 7827)

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

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

  1456 Ramachandran restraints generated.
    728 Oldfield, 0 Emsley, 728 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1456 Ramachandran restraints generated.
    728 Oldfield, 0 Emsley, 728 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  191 residues out of total 641 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 14
    poor density    : 177
  time to evaluate  : 0.637 
Fit side-chains
REVERT: H  156 GLU cc_start: 0.8075 (tp30) cc_final: 0.7401 (tp30)
REVERT: H  179 GLN cc_start: 0.8628 (pp30) cc_final: 0.8171 (pp30)
REVERT: L  129 GLN cc_start: 0.8811 (tp-100) cc_final: 0.8327 (tp-100)
REVERT: L  139 CYS cc_start: 0.7952 (p) cc_final: 0.7435 (p)
REVERT: L  180 MET cc_start: 0.9041 (ttt) cc_final: 0.8754 (ttt)
REVERT: A   59 LYS cc_start: 0.7956 (tttm) cc_final: 0.7624 (ttmt)
REVERT: A  277 GLU cc_start: 0.8906 (mp0) cc_final: 0.8671 (mp0)
  outliers start: 14
  outliers final: 13
  residues processed: 186
  average time/residue: 0.1370
  time to fit residues: 34.8870
Evaluate side-chains
  182 residues out of total 641 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 13
    poor density    : 169
  time to evaluate  : 0.645 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain H residue  125 THR
Chi-restraints excluded: chain L residue   19 VAL
Chi-restraints excluded: chain L residue   59 THR
Chi-restraints excluded: chain L residue  130 LEU
Chi-restraints excluded: chain L residue  183 THR
Chi-restraints excluded: chain L residue  187 THR
Chi-restraints excluded: chain A residue   46 MET
Chi-restraints excluded: chain A residue  167 LEU
Chi-restraints excluded: chain A residue  171 THR
Chi-restraints excluded: chain A residue  175 VAL
Chi-restraints excluded: chain A residue  205 LEU
Chi-restraints excluded: chain A residue  225 THR
Chi-restraints excluded: chain A residue  267 SER
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 72
   random chunks:
   chunk 34 optimal weight:    3.9990
   chunk 54 optimal weight:    0.6980
   chunk 16 optimal weight:    8.9990
   chunk 50 optimal weight:    0.6980
   chunk 70 optimal weight:    0.7980
   chunk 29 optimal weight:    0.5980
   chunk 62 optimal weight:    3.9990
   chunk 4 optimal weight:    0.8980
   chunk 5 optimal weight:    0.8980
   chunk 2 optimal weight:    0.6980
   chunk 61 optimal weight:    0.9980
   overall best weight:    0.6980

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

Flipped N/Q/H residues before XYZ refinement:
H   5 GLN
** L  37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3682 r_free = 0.3682 target = 0.137729 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 33)----------------|
| r_work = 0.3282 r_free = 0.3282 target = 0.107043 restraints weight = 9395.635|
|-----------------------------------------------------------------------------|
r_work (start): 0.3288 rms_B_bonded: 3.10
r_work: 0.3159 rms_B_bonded: 3.43 restraints_weight: 0.5000
r_work (final): 0.3159
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7756
moved from start:          0.2296

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.035   5764  Z= 0.133
  Angle     :  0.614   8.076   7833  Z= 0.304
  Chirality :  0.044   0.173    911
  Planarity :  0.004   0.036    964
  Dihedral  :  4.114  18.009    781
  Min Nonbonded Distance : 2.522

Molprobity Statistics.
  All-atom Clashscore : 8.66
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  7.28 %
    Favored  : 92.72 %
  Rotamer:
    Outliers :  2.03 %
    Allowed  : 17.47 %
    Favored  : 80.50 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.35 (0.32), residues: 728
  helix:  1.59 (0.34), residues: 243
  sheet:  0.76 (0.40), residues: 186
  loop : -1.28 (0.35), residues: 299

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.008   0.001   TRP L 168 
 HIS   0.003   0.001   HIS H  35 
 PHE   0.022   0.001   PHE A 285 
 TYR   0.018   0.001   TYR H 183 
 ARG   0.001   0.000   ARG L 193 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03424 (  266)
  hydrogen bonds       : angle       4.55775 (  753)
  SS BOND              : bond        0.00324 (    3)
  SS BOND              : angle       0.36434 (    6)
  covalent geometry    : bond        0.00312 ( 5761)
  covalent geometry    : angle       0.61394 ( 7827)

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

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

  1456 Ramachandran restraints generated.
    728 Oldfield, 0 Emsley, 728 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1456 Ramachandran restraints generated.
    728 Oldfield, 0 Emsley, 728 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  192 residues out of total 641 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 13
    poor density    : 179
  time to evaluate  : 0.583 
Fit side-chains
REVERT: H  153 TYR cc_start: 0.7931 (p90) cc_final: 0.6957 (p90)
REVERT: H  179 GLN cc_start: 0.8644 (pp30) cc_final: 0.8228 (pp30)
REVERT: L  129 GLN cc_start: 0.8857 (tp-100) cc_final: 0.8470 (tp-100)
REVERT: L  159 GLU cc_start: 0.7358 (mm-30) cc_final: 0.6669 (mm-30)
REVERT: A   59 LYS cc_start: 0.7967 (tttm) cc_final: 0.7633 (ttmt)
REVERT: A  106 ASN cc_start: 0.8535 (t0) cc_final: 0.8291 (t0)
REVERT: A  115 ASP cc_start: 0.8223 (t0) cc_final: 0.7828 (t0)
REVERT: A  256 MET cc_start: 0.9124 (mmm) cc_final: 0.8920 (tpp)
REVERT: A  277 GLU cc_start: 0.8974 (mp0) cc_final: 0.8704 (mp0)
  outliers start: 13
  outliers final: 9
  residues processed: 185
  average time/residue: 0.1372
  time to fit residues: 34.7363
Evaluate side-chains
  174 residues out of total 641 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 9
    poor density    : 165
  time to evaluate  : 0.579 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain H residue    5 GLN
Chi-restraints excluded: chain L residue   19 VAL
Chi-restraints excluded: chain L residue   53 LEU
Chi-restraints excluded: chain L residue   59 THR
Chi-restraints excluded: chain L residue  130 LEU
Chi-restraints excluded: chain L residue  141 LEU
Chi-restraints excluded: chain A residue   46 MET
Chi-restraints excluded: chain A residue   66 VAL
Chi-restraints excluded: chain A residue  183 TYR
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 72
   random chunks:
   chunk 11 optimal weight:    1.9990
   chunk 29 optimal weight:    1.9990
   chunk 19 optimal weight:    0.0980
   chunk 10 optimal weight:    0.9980
   chunk 15 optimal weight:    2.9990
   chunk 32 optimal weight:    0.6980
   chunk 35 optimal weight:    7.9990
   chunk 16 optimal weight:    5.9990
   chunk 52 optimal weight:    1.9990
   chunk 14 optimal weight:    1.9990
   chunk 2 optimal weight:    0.9990
   overall best weight:    0.9584

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

Flipped N/Q/H residues before XYZ refinement:
H   5 GLN
** L  37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3651 r_free = 0.3651 target = 0.135138 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 32)----------------|
| r_work = 0.3264 r_free = 0.3264 target = 0.105624 restraints weight = 9452.150|
|-----------------------------------------------------------------------------|
r_work (start): 0.3241 rms_B_bonded: 2.97
r_work: 0.3121 rms_B_bonded: 3.28 restraints_weight: 0.5000
r_work (final): 0.3121
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7790
moved from start:          0.2532

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.039   5764  Z= 0.158
  Angle     :  0.626   7.577   7833  Z= 0.308
  Chirality :  0.044   0.163    911
  Planarity :  0.004   0.037    964
  Dihedral  :  4.157  18.086    781
  Min Nonbonded Distance : 2.505

Molprobity Statistics.
  All-atom Clashscore : 9.46
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  7.28 %
    Favored  : 92.72 %
  Rotamer:
    Outliers :  2.65 %
    Allowed  : 20.44 %
    Favored  : 76.91 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.29 (0.32), residues: 728
  helix:  1.51 (0.34), residues: 244
  sheet:  0.72 (0.40), residues: 186
  loop : -1.29 (0.35), residues: 298

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.011   0.001   TRP L 168 
 HIS   0.004   0.001   HIS H  35 
 PHE   0.013   0.001   PHE H 154 
 TYR   0.018   0.001   TYR H 183 
 ARG   0.001   0.000   ARG L  67 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03395 (  266)
  hydrogen bonds       : angle       4.55615 (  753)
  SS BOND              : bond        0.00286 (    3)
  SS BOND              : angle       0.45641 (    6)
  covalent geometry    : bond        0.00377 ( 5761)
  covalent geometry    : angle       0.62566 ( 7827)

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

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

  1456 Ramachandran restraints generated.
    728 Oldfield, 0 Emsley, 728 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1456 Ramachandran restraints generated.
    728 Oldfield, 0 Emsley, 728 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  191 residues out of total 641 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 17
    poor density    : 174
  time to evaluate  : 0.609 
Fit side-chains
REVERT: H  153 TYR cc_start: 0.8123 (p90) cc_final: 0.6913 (p90)
REVERT: H  156 GLU cc_start: 0.8043 (tp30) cc_final: 0.7240 (tp30)
REVERT: H  179 GLN cc_start: 0.8759 (pp30) cc_final: 0.8460 (pp30)
REVERT: H  185 MET cc_start: 0.9104 (ppp) cc_final: 0.8597 (ppp)
REVERT: L  129 GLN cc_start: 0.8886 (tp-100) cc_final: 0.8393 (tp-100)
REVERT: L  159 GLU cc_start: 0.7110 (mm-30) cc_final: 0.6840 (mm-30)
REVERT: L  168 TRP cc_start: 0.9385 (m-90) cc_final: 0.8727 (m-90)
REVERT: L  180 MET cc_start: 0.8931 (ttt) cc_final: 0.8175 (ttt)
REVERT: A   59 LYS cc_start: 0.8002 (tttm) cc_final: 0.7688 (ttmt)
REVERT: A  277 GLU cc_start: 0.9004 (mp0) cc_final: 0.8721 (mp0)
REVERT: A  289 TYR cc_start: 0.9130 (t80) cc_final: 0.8789 (t80)
  outliers start: 17
  outliers final: 13
  residues processed: 180
  average time/residue: 0.1328
  time to fit residues: 33.1002
Evaluate side-chains
  184 residues out of total 641 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 13
    poor density    : 171
  time to evaluate  : 0.592 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain L residue   19 VAL
Chi-restraints excluded: chain L residue   53 LEU
Chi-restraints excluded: chain L residue   59 THR
Chi-restraints excluded: chain L residue   69 THR
Chi-restraints excluded: chain L residue  130 LEU
Chi-restraints excluded: chain L residue  141 LEU
Chi-restraints excluded: chain L residue  183 THR
Chi-restraints excluded: chain A residue   46 MET
Chi-restraints excluded: chain A residue   66 VAL
Chi-restraints excluded: chain A residue  121 VAL
Chi-restraints excluded: chain A residue  133 MET
Chi-restraints excluded: chain A residue  183 TYR
Chi-restraints excluded: chain A residue  267 SER
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 72
   random chunks:
   chunk 61 optimal weight:    1.9990
   chunk 28 optimal weight:    2.9990
   chunk 36 optimal weight:    3.9990
   chunk 35 optimal weight:    6.9990
   chunk 43 optimal weight:   10.0000
   chunk 31 optimal weight:    0.8980
   chunk 54 optimal weight:    0.7980
   chunk 32 optimal weight:    0.7980
   chunk 6 optimal weight:    0.7980
   chunk 49 optimal weight:    2.9990
   chunk 44 optimal weight:    0.6980
   overall best weight:    0.7980

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

Flipped N/Q/H residues before XYZ refinement:
** L  37 ASN ** 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 = 0.3658 r_free = 0.3658 target = 0.135891 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 45)----------------|
| r_work = 0.3257 r_free = 0.3257 target = 0.105628 restraints weight = 9439.855|
|-----------------------------------------------------------------------------|
r_work (start): 0.3238 rms_B_bonded: 3.10
r_work: 0.3116 rms_B_bonded: 3.41 restraints_weight: 0.5000
r_work (final): 0.3116
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7789
moved from start:          0.2681

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.029   5764  Z= 0.141
  Angle     :  0.617   7.406   7833  Z= 0.305
  Chirality :  0.044   0.146    911
  Planarity :  0.004   0.038    964
  Dihedral  :  4.130  17.075    781
  Min Nonbonded Distance : 2.506

Molprobity Statistics.
  All-atom Clashscore : 9.28
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  7.69 %
    Favored  : 92.31 %
  Rotamer:
    Outliers :  3.28 %
    Allowed  : 21.06 %
    Favored  : 75.66 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.28 (0.32), residues: 728
  helix:  1.52 (0.34), residues: 244
  sheet:  0.72 (0.40), residues: 186
  loop : -1.33 (0.35), residues: 298

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.011   0.001   TRP L 168 
 HIS   0.003   0.001   HIS H  35 
 PHE   0.013   0.001   PHE H 154 
 TYR   0.017   0.001   TYR H 183 
 ARG   0.001   0.000   ARG L 160 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03248 (  266)
  hydrogen bonds       : angle       4.51132 (  753)
  SS BOND              : bond        0.00245 (    3)
  SS BOND              : angle       0.35377 (    6)
  covalent geometry    : bond        0.00332 ( 5761)
  covalent geometry    : angle       0.61740 ( 7827)

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

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

  1456 Ramachandran restraints generated.
    728 Oldfield, 0 Emsley, 728 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1456 Ramachandran restraints generated.
    728 Oldfield, 0 Emsley, 728 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  200 residues out of total 641 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 21
    poor density    : 179
  time to evaluate  : 0.679 
Fit side-chains
REVERT: H    2 VAL cc_start: 0.9218 (OUTLIER) cc_final: 0.8984 (p)
REVERT: H    5 GLN cc_start: 0.8815 (tp40) cc_final: 0.8529 (tp40)
REVERT: H  153 TYR cc_start: 0.8191 (p90) cc_final: 0.6961 (p90)
REVERT: H  156 GLU cc_start: 0.8003 (tp30) cc_final: 0.7198 (tp30)
REVERT: H  179 GLN cc_start: 0.8711 (pp30) cc_final: 0.8378 (pp30)
REVERT: L   42 TYR cc_start: 0.9381 (m-80) cc_final: 0.9173 (m-80)
REVERT: L  129 GLN cc_start: 0.8825 (tp-100) cc_final: 0.8388 (tp-100)
REVERT: L  162 ASN cc_start: 0.8230 (m110) cc_final: 0.8022 (m-40)
REVERT: L  168 TRP cc_start: 0.9387 (m-90) cc_final: 0.8696 (m-90)
REVERT: L  180 MET cc_start: 0.8881 (OUTLIER) cc_final: 0.8145 (ttt)
REVERT: A   59 LYS cc_start: 0.7994 (tttm) cc_final: 0.7687 (ttmt)
REVERT: A  115 ASP cc_start: 0.8296 (t0) cc_final: 0.7834 (t0)
REVERT: A  277 GLU cc_start: 0.9013 (mp0) cc_final: 0.8723 (mp0)
REVERT: A  283 PHE cc_start: 0.9428 (t80) cc_final: 0.9127 (t80)
REVERT: A  289 TYR cc_start: 0.9150 (t80) cc_final: 0.8809 (t80)
  outliers start: 21
  outliers final: 15
  residues processed: 188
  average time/residue: 0.1329
  time to fit residues: 34.1866
Evaluate side-chains
  189 residues out of total 641 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 17
    poor density    : 172
  time to evaluate  : 0.669 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain H residue    2 VAL
Chi-restraints excluded: chain L residue   19 VAL
Chi-restraints excluded: chain L residue   53 LEU
Chi-restraints excluded: chain L residue   59 THR
Chi-restraints excluded: chain L residue   69 THR
Chi-restraints excluded: chain L residue  128 GLU
Chi-restraints excluded: chain L residue  130 LEU
Chi-restraints excluded: chain L residue  141 LEU
Chi-restraints excluded: chain L residue  180 MET
Chi-restraints excluded: chain L residue  183 THR
Chi-restraints excluded: chain L residue  187 THR
Chi-restraints excluded: chain A residue   66 VAL
Chi-restraints excluded: chain A residue  105 SER
Chi-restraints excluded: chain A residue  121 VAL
Chi-restraints excluded: chain A residue  133 MET
Chi-restraints excluded: chain A residue  183 TYR
Chi-restraints excluded: chain A residue  267 SER
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 72
   random chunks:
   chunk 25 optimal weight:    2.9990
   chunk 70 optimal weight:    0.5980
   chunk 39 optimal weight:    5.9990
   chunk 42 optimal weight:    0.0980
   chunk 54 optimal weight:    2.9990
   chunk 67 optimal weight:    0.7980
   chunk 9 optimal weight:    0.7980
   chunk 12 optimal weight:    6.9990
   chunk 0 optimal weight:    0.6980
   chunk 4 optimal weight:    0.9990
   chunk 51 optimal weight:    0.7980
   overall best weight:    0.5980

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

Flipped N/Q/H residues before XYZ refinement:
** L  37 ASN ** 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 = 0.3657 r_free = 0.3657 target = 0.135362 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 33)----------------|
| r_work = 0.3272 r_free = 0.3272 target = 0.106090 restraints weight = 9291.798|
|-----------------------------------------------------------------------------|
r_work (start): 0.3256 rms_B_bonded: 2.95
r_work: 0.3136 rms_B_bonded: 3.28 restraints_weight: 0.5000
r_work (final): 0.3136
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7769
moved from start:          0.2739

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.034   5764  Z= 0.126
  Angle     :  0.618   7.330   7833  Z= 0.303
  Chirality :  0.044   0.196    911
  Planarity :  0.004   0.036    964
  Dihedral  :  4.070  15.763    781
  Min Nonbonded Distance : 2.511

Molprobity Statistics.
  All-atom Clashscore : 8.75
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  7.28 %
    Favored  : 92.72 %
  Rotamer:
    Outliers :  3.28 %
    Allowed  : 21.37 %
    Favored  : 75.35 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.30 (0.32), residues: 728
  helix:  1.55 (0.34), residues: 243
  sheet:  0.72 (0.40), residues: 183
  loop : -1.30 (0.35), residues: 302

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.010   0.001   TRP L 168 
 HIS   0.002   0.001   HIS H  35 
 PHE   0.012   0.001   PHE L 140 
 TYR   0.015   0.001   TYR H 183 
 ARG   0.005   0.000   ARG L 216 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03164 (  266)
  hydrogen bonds       : angle       4.48374 (  753)
  SS BOND              : bond        0.00213 (    3)
  SS BOND              : angle       0.29812 (    6)
  covalent geometry    : bond        0.00299 ( 5761)
  covalent geometry    : angle       0.61799 ( 7827)

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

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

  1456 Ramachandran restraints generated.
    728 Oldfield, 0 Emsley, 728 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1456 Ramachandran restraints generated.
    728 Oldfield, 0 Emsley, 728 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  198 residues out of total 641 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 21
    poor density    : 177
  time to evaluate  : 0.585 
Fit side-chains
REVERT: H    5 GLN cc_start: 0.8782 (tp40) cc_final: 0.8487 (tp40)
REVERT: H  113 GLN cc_start: 0.9271 (pt0) cc_final: 0.8765 (pm20)
REVERT: H  153 TYR cc_start: 0.8195 (p90) cc_final: 0.6990 (p90)
REVERT: H  156 GLU cc_start: 0.8040 (tp30) cc_final: 0.7200 (tp30)
REVERT: H  179 GLN cc_start: 0.8707 (pp30) cc_final: 0.8326 (pp30)
REVERT: L   42 TYR cc_start: 0.9393 (m-80) cc_final: 0.9131 (m-80)
REVERT: L   44 GLN cc_start: 0.9514 (OUTLIER) cc_final: 0.8583 (tt0)
REVERT: L  129 GLN cc_start: 0.8763 (tp-100) cc_final: 0.8545 (tp40)
REVERT: L  162 ASN cc_start: 0.8192 (m110) cc_final: 0.7977 (m-40)
REVERT: L  168 TRP cc_start: 0.9395 (m-90) cc_final: 0.8766 (m-90)
REVERT: L  180 MET cc_start: 0.8903 (OUTLIER) cc_final: 0.8144 (ttt)
REVERT: A   46 MET cc_start: 0.7555 (ptm) cc_final: 0.6648 (tmm)
REVERT: A   59 LYS cc_start: 0.7965 (tttm) cc_final: 0.7622 (ttmt)
REVERT: A  115 ASP cc_start: 0.8311 (t0) cc_final: 0.7852 (t0)
REVERT: A  277 GLU cc_start: 0.9002 (mp0) cc_final: 0.8682 (mp0)
REVERT: A  289 TYR cc_start: 0.9126 (t80) cc_final: 0.8780 (t80)
  outliers start: 21
  outliers final: 11
  residues processed: 188
  average time/residue: 0.1297
  time to fit residues: 33.6162
Evaluate side-chains
  188 residues out of total 641 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 13
    poor density    : 175
  time to evaluate  : 0.568 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain L residue   19 VAL
Chi-restraints excluded: chain L residue   44 GLN
Chi-restraints excluded: chain L residue   59 THR
Chi-restraints excluded: chain L residue   69 THR
Chi-restraints excluded: chain L residue  130 LEU
Chi-restraints excluded: chain L residue  141 LEU
Chi-restraints excluded: chain L residue  180 MET
Chi-restraints excluded: chain L residue  183 THR
Chi-restraints excluded: chain A residue   66 VAL
Chi-restraints excluded: chain A residue  105 SER
Chi-restraints excluded: chain A residue  121 VAL
Chi-restraints excluded: chain A residue  183 TYR
Chi-restraints excluded: chain A residue  267 SER
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 72
   random chunks:
   chunk 14 optimal weight:    0.9980
   chunk 13 optimal weight:    0.0770
   chunk 64 optimal weight:    0.7980
   chunk 28 optimal weight:    2.9990
   chunk 36 optimal weight:    3.9990
   chunk 67 optimal weight:    2.9990
   chunk 17 optimal weight:    4.9990
   chunk 68 optimal weight:    0.0270
   chunk 8 optimal weight:    2.9990
   chunk 16 optimal weight:    3.9990
   chunk 24 optimal weight:    4.9990
   overall best weight:    0.9798

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

Flipped N/Q/H residues before XYZ refinement:
** L  37 ASN ** 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 = 0.3635 r_free = 0.3635 target = 0.133575 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 37)----------------|
| r_work = 0.3239 r_free = 0.3239 target = 0.103876 restraints weight = 9299.196|
|-----------------------------------------------------------------------------|
r_work (start): 0.3222 rms_B_bonded: 2.92
r_work: 0.3100 rms_B_bonded: 3.26 restraints_weight: 0.5000
r_work (final): 0.3100
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7815
moved from start:          0.2900

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.035   5764  Z= 0.162
  Angle     :  0.648   8.202   7833  Z= 0.321
  Chirality :  0.045   0.182    911
  Planarity :  0.004   0.035    964
  Dihedral  :  4.160  15.323    781
  Min Nonbonded Distance : 2.515

Molprobity Statistics.
  All-atom Clashscore : 9.55
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  7.83 %
    Favored  : 92.17 %
  Rotamer:
    Outliers :  2.96 %
    Allowed  : 22.31 %
    Favored  : 74.73 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.24 (0.32), residues: 728
  helix:  1.41 (0.34), residues: 246
  sheet:  0.63 (0.40), residues: 188
  loop : -1.26 (0.36), residues: 294

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.010   0.001   TRP L 168 
 HIS   0.004   0.001   HIS H  35 
 PHE   0.014   0.001   PHE H 154 
 TYR   0.016   0.001   TYR H 183 
 ARG   0.002   0.000   ARG L 216 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03363 (  266)
  hydrogen bonds       : angle       4.50451 (  753)
  SS BOND              : bond        0.00268 (    3)
  SS BOND              : angle       0.41972 (    6)
  covalent geometry    : bond        0.00388 ( 5761)
  covalent geometry    : angle       0.64806 ( 7827)

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

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

  1456 Ramachandran restraints generated.
    728 Oldfield, 0 Emsley, 728 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1456 Ramachandran restraints generated.
    728 Oldfield, 0 Emsley, 728 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  203 residues out of total 641 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 184
  time to evaluate  : 0.586 
Fit side-chains
REVERT: H    5 GLN cc_start: 0.8792 (tp40) cc_final: 0.8435 (tp40)
REVERT: H  153 TYR cc_start: 0.8327 (p90) cc_final: 0.7161 (p90)
REVERT: H  156 GLU cc_start: 0.8113 (tp30) cc_final: 0.7190 (tp30)
REVERT: H  179 GLN cc_start: 0.8750 (pp30) cc_final: 0.8199 (pp30)
REVERT: L   42 TYR cc_start: 0.9401 (m-80) cc_final: 0.9185 (m-80)
REVERT: L   44 GLN cc_start: 0.9547 (OUTLIER) cc_final: 0.8655 (tt0)
REVERT: L  129 GLN cc_start: 0.8746 (tp-100) cc_final: 0.8484 (tp40)
REVERT: L  168 TRP cc_start: 0.9374 (m-90) cc_final: 0.8742 (m-90)
REVERT: L  180 MET cc_start: 0.8902 (OUTLIER) cc_final: 0.8236 (ttt)
REVERT: A   59 LYS cc_start: 0.7957 (tttm) cc_final: 0.7631 (ttmt)
REVERT: A  115 ASP cc_start: 0.8352 (t0) cc_final: 0.7891 (t0)
REVERT: A  277 GLU cc_start: 0.9034 (mp0) cc_final: 0.8689 (mp0)
  outliers start: 19
  outliers final: 12
  residues processed: 195
  average time/residue: 0.1296
  time to fit residues: 34.8056
Evaluate side-chains
  197 residues out of total 641 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 14
    poor density    : 183
  time to evaluate  : 0.586 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain H residue  150 VAL
Chi-restraints excluded: chain L residue   19 VAL
Chi-restraints excluded: chain L residue   44 GLN
Chi-restraints excluded: chain L residue   59 THR
Chi-restraints excluded: chain L residue   69 THR
Chi-restraints excluded: chain L residue  128 GLU
Chi-restraints excluded: chain L residue  130 LEU
Chi-restraints excluded: chain L residue  141 LEU
Chi-restraints excluded: chain L residue  180 MET
Chi-restraints excluded: chain L residue  183 THR
Chi-restraints excluded: chain A residue   66 VAL
Chi-restraints excluded: chain A residue  105 SER
Chi-restraints excluded: chain A residue  175 VAL
Chi-restraints excluded: chain A residue  183 TYR
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 72
   random chunks:
   chunk 56 optimal weight:    0.9990
   chunk 2 optimal weight:    0.6980
   chunk 42 optimal weight:    6.9990
   chunk 9 optimal weight:    1.9990
   chunk 3 optimal weight:    1.9990
   chunk 71 optimal weight:    0.9980
   chunk 47 optimal weight:    0.8980
   chunk 10 optimal weight:    0.2980
   chunk 5 optimal weight:    0.7980
   chunk 24 optimal weight:    3.9990
   chunk 13 optimal weight:    1.9990
   overall best weight:    0.7380

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

Flipped N/Q/H residues before XYZ refinement:
** L  37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 117 ASN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3651 r_free = 0.3651 target = 0.134830 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 38)----------------|
| r_work = 0.3255 r_free = 0.3255 target = 0.105210 restraints weight = 9242.670|
|-----------------------------------------------------------------------------|
r_work (start): 0.3243 rms_B_bonded: 2.92
r_work: 0.3126 rms_B_bonded: 3.22 restraints_weight: 0.5000
r_work (final): 0.3126
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7796
moved from start:          0.2921

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.037   5764  Z= 0.141
  Angle     :  0.648   8.386   7833  Z= 0.319
  Chirality :  0.045   0.181    911
  Planarity :  0.004   0.034    964
  Dihedral  :  4.158  15.425    781
  Min Nonbonded Distance : 2.513

Molprobity Statistics.
  All-atom Clashscore : 9.99
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  7.55 %
    Favored  : 92.45 %
  Rotamer:
    Outliers :  2.50 %
    Allowed  : 23.56 %
    Favored  : 73.95 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.24 (0.32), residues: 728
  helix:  1.44 (0.34), residues: 245
  sheet:  0.73 (0.40), residues: 186
  loop : -1.33 (0.36), residues: 297

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.009   0.001   TRP L 168 
 HIS   0.003   0.001   HIS H  35 
 PHE   0.013   0.001   PHE H 154 
 TYR   0.017   0.001   TYR A 289 
 ARG   0.002   0.000   ARG L 216 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03266 (  266)
  hydrogen bonds       : angle       4.50399 (  753)
  SS BOND              : bond        0.00229 (    3)
  SS BOND              : angle       0.30837 (    6)
  covalent geometry    : bond        0.00335 ( 5761)
  covalent geometry    : angle       0.64795 ( 7827)

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

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

  1456 Ramachandran restraints generated.
    728 Oldfield, 0 Emsley, 728 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1456 Ramachandran restraints generated.
    728 Oldfield, 0 Emsley, 728 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  199 residues out of total 641 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 16
    poor density    : 183
  time to evaluate  : 0.600 
Fit side-chains
REVERT: H    5 GLN cc_start: 0.8800 (tp40) cc_final: 0.8502 (tp40)
REVERT: H  113 GLN cc_start: 0.9265 (pt0) cc_final: 0.8762 (pm20)
REVERT: H  153 TYR cc_start: 0.8307 (p90) cc_final: 0.7137 (p90)
REVERT: H  156 GLU cc_start: 0.8086 (tp30) cc_final: 0.7061 (tp30)
REVERT: H  179 GLN cc_start: 0.8777 (pp30) cc_final: 0.8217 (pp30)
REVERT: L   42 TYR cc_start: 0.9389 (m-80) cc_final: 0.9167 (m-80)
REVERT: L   44 GLN cc_start: 0.9530 (OUTLIER) cc_final: 0.8625 (tt0)
REVERT: L  129 GLN cc_start: 0.8792 (tp-100) cc_final: 0.8289 (tp-100)
REVERT: L  168 TRP cc_start: 0.9373 (m-90) cc_final: 0.8723 (m-90)
REVERT: L  180 MET cc_start: 0.8906 (OUTLIER) cc_final: 0.8190 (ttt)
REVERT: A   59 LYS cc_start: 0.7953 (tttm) cc_final: 0.7621 (ttmt)
REVERT: A  115 ASP cc_start: 0.8350 (t0) cc_final: 0.7795 (t0)
REVERT: A  277 GLU cc_start: 0.9029 (mp0) cc_final: 0.8690 (mp0)
  outliers start: 16
  outliers final: 13
  residues processed: 191
  average time/residue: 0.1306
  time to fit residues: 34.1336
Evaluate side-chains
  195 residues out of total 641 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 15
    poor density    : 180
  time to evaluate  : 0.590 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain H residue  145 THR
Chi-restraints excluded: chain H residue  150 VAL
Chi-restraints excluded: chain L residue   19 VAL
Chi-restraints excluded: chain L residue   44 GLN
Chi-restraints excluded: chain L residue   59 THR
Chi-restraints excluded: chain L residue   69 THR
Chi-restraints excluded: chain L residue  128 GLU
Chi-restraints excluded: chain L residue  130 LEU
Chi-restraints excluded: chain L residue  141 LEU
Chi-restraints excluded: chain L residue  180 MET
Chi-restraints excluded: chain L residue  183 THR
Chi-restraints excluded: chain A residue   66 VAL
Chi-restraints excluded: chain A residue  105 SER
Chi-restraints excluded: chain A residue  175 VAL
Chi-restraints excluded: chain A residue  183 TYR
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 72
   random chunks:
   chunk 35 optimal weight:    7.9990
   chunk 9 optimal weight:    1.9990
   chunk 60 optimal weight:    0.7980
   chunk 8 optimal weight:    2.9990
   chunk 55 optimal weight:    0.0980
   chunk 51 optimal weight:    2.9990
   chunk 22 optimal weight:    0.6980
   chunk 19 optimal weight:    0.6980
   chunk 21 optimal weight:    6.9990
   chunk 26 optimal weight:    0.8980
   chunk 65 optimal weight:    0.9990
   overall best weight:    0.6380

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

Flipped N/Q/H residues before XYZ refinement:
** L  37 ASN ** 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 = 0.136379 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 35)----------------|
| r_work = 0.3264 r_free = 0.3264 target = 0.106136 restraints weight = 9376.696|
|-----------------------------------------------------------------------------|
r_work (start): 0.3247 rms_B_bonded: 3.07
r_work: 0.3124 rms_B_bonded: 3.39 restraints_weight: 0.5000
r_work (final): 0.3124
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7772
moved from start:          0.2948

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.036   5764  Z= 0.134
  Angle     :  0.656   8.645   7833  Z= 0.322
  Chirality :  0.044   0.176    911
  Planarity :  0.004   0.033    964
  Dihedral  :  4.142  15.004    781
  Min Nonbonded Distance : 2.505

Molprobity Statistics.
  All-atom Clashscore : 10.17
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  7.55 %
    Favored  : 92.45 %
  Rotamer:
    Outliers :  2.34 %
    Allowed  : 24.65 %
    Favored  : 73.01 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.21 (0.32), residues: 728
  helix:  1.46 (0.34), residues: 245
  sheet:  0.66 (0.40), residues: 183
  loop : -1.33 (0.36), residues: 300

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.009   0.001   TRP L 168 
 HIS   0.003   0.001   HIS H  35 
 PHE   0.012   0.001   PHE H 154 
 TYR   0.022   0.001   TYR A 289 
 ARG   0.002   0.000   ARG L 216 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03249 (  266)
  hydrogen bonds       : angle       4.51550 (  753)
  SS BOND              : bond        0.00221 (    3)
  SS BOND              : angle       0.27890 (    6)
  covalent geometry    : bond        0.00317 ( 5761)
  covalent geometry    : angle       0.65670 ( 7827)

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

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

  1456 Ramachandran restraints generated.
    728 Oldfield, 0 Emsley, 728 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1456 Ramachandran restraints generated.
    728 Oldfield, 0 Emsley, 728 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  202 residues out of total 641 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 15
    poor density    : 187
  time to evaluate  : 0.586 
Fit side-chains
REVERT: H    5 GLN cc_start: 0.8795 (tp40) cc_final: 0.8494 (tp40)
REVERT: H   52 ASN cc_start: 0.8842 (t0) cc_final: 0.8495 (t0)
REVERT: H  113 GLN cc_start: 0.9261 (pt0) cc_final: 0.8757 (pm20)
REVERT: H  153 TYR cc_start: 0.8290 (p90) cc_final: 0.7160 (p90)
REVERT: H  156 GLU cc_start: 0.8085 (tp30) cc_final: 0.7059 (tp30)
REVERT: H  179 GLN cc_start: 0.8761 (pp30) cc_final: 0.8122 (pp30)
REVERT: L   42 TYR cc_start: 0.9388 (m-80) cc_final: 0.9155 (m-80)
REVERT: L   44 GLN cc_start: 0.9531 (OUTLIER) cc_final: 0.8631 (tt0)
REVERT: L  129 GLN cc_start: 0.8678 (tp-100) cc_final: 0.8115 (tp-100)
REVERT: L  168 TRP cc_start: 0.9370 (m-90) cc_final: 0.8710 (m-90)
REVERT: L  180 MET cc_start: 0.8886 (OUTLIER) cc_final: 0.8174 (ttt)
REVERT: A   59 LYS cc_start: 0.7928 (tttm) cc_final: 0.7579 (ttmt)
REVERT: A  115 ASP cc_start: 0.8299 (t0) cc_final: 0.7767 (t0)
REVERT: A  277 GLU cc_start: 0.9014 (mp0) cc_final: 0.8699 (mp0)
  outliers start: 15
  outliers final: 12
  residues processed: 194
  average time/residue: 0.1309
  time to fit residues: 35.1198
Evaluate side-chains
  196 residues out of total 641 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 14
    poor density    : 182
  time to evaluate  : 0.571 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain H residue    2 VAL
Chi-restraints excluded: chain H residue  150 VAL
Chi-restraints excluded: chain L residue   19 VAL
Chi-restraints excluded: chain L residue   44 GLN
Chi-restraints excluded: chain L residue   59 THR
Chi-restraints excluded: chain L residue   69 THR
Chi-restraints excluded: chain L residue  128 GLU
Chi-restraints excluded: chain L residue  130 LEU
Chi-restraints excluded: chain L residue  141 LEU
Chi-restraints excluded: chain L residue  180 MET
Chi-restraints excluded: chain L residue  183 THR
Chi-restraints excluded: chain A residue   66 VAL
Chi-restraints excluded: chain A residue  105 SER
Chi-restraints excluded: chain A residue  183 TYR
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 72
   random chunks:
   chunk 35 optimal weight:    8.9990
   chunk 9 optimal weight:    1.9990
   chunk 36 optimal weight:    0.8980
   chunk 48 optimal weight:    2.9990
   chunk 24 optimal weight:    4.9990
   chunk 59 optimal weight:    4.9990
   chunk 4 optimal weight:    1.9990
   chunk 58 optimal weight:    0.7980
   chunk 30 optimal weight:    0.6980
   chunk 64 optimal weight:    0.9980
   chunk 10 optimal weight:    0.9980
   overall best weight:    0.8780

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

Flipped N/Q/H residues before XYZ refinement:
** L  37 ASN ** 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 = 0.3599 r_free = 0.3599 target = 0.132177 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 34)----------------|
| r_work = 0.3207 r_free = 0.3207 target = 0.102507 restraints weight = 9433.657|
|-----------------------------------------------------------------------------|
r_work (start): 0.3195 rms_B_bonded: 3.07
r_work: 0.3068 rms_B_bonded: 3.43 restraints_weight: 0.5000
r_work (final): 0.3068
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7876
moved from start:          0.3043

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.036   5764  Z= 0.155
  Angle     :  0.683  10.169   7833  Z= 0.333
  Chirality :  0.045   0.176    911
  Planarity :  0.004   0.033    964
  Dihedral  :  4.200  15.501    781
  Min Nonbonded Distance : 2.506

Molprobity Statistics.
  All-atom Clashscore : 10.34
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  7.42 %
    Favored  : 92.58 %
  Rotamer:
    Outliers :  2.96 %
    Allowed  : 24.02 %
    Favored  : 73.01 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.18 (0.32), residues: 728
  helix:  1.39 (0.34), residues: 245
  sheet:  0.63 (0.39), residues: 186
  loop : -1.33 (0.36), residues: 297

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.009   0.001   TRP L 168 
 HIS   0.003   0.001   HIS H  35 
 PHE   0.013   0.001   PHE H 154 
 TYR   0.023   0.001   TYR A 289 
 ARG   0.001   0.000   ARG L  35 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03355 (  266)
  hydrogen bonds       : angle       4.56539 (  753)
  SS BOND              : bond        0.00233 (    3)
  SS BOND              : angle       0.31190 (    6)
  covalent geometry    : bond        0.00371 ( 5761)
  covalent geometry    : angle       0.68308 ( 7827)

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

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

  1456 Ramachandran restraints generated.
    728 Oldfield, 0 Emsley, 728 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1456 Ramachandran restraints generated.
    728 Oldfield, 0 Emsley, 728 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  204 residues out of total 641 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 185
  time to evaluate  : 0.631 
Fit side-chains
REVERT: H    5 GLN cc_start: 0.8845 (tp40) cc_final: 0.8544 (tp40)
REVERT: H  113 GLN cc_start: 0.9277 (pt0) cc_final: 0.8807 (pm20)
REVERT: H  156 GLU cc_start: 0.8079 (tp30) cc_final: 0.7220 (tp30)
REVERT: H  179 GLN cc_start: 0.8805 (pp30) cc_final: 0.8234 (pp30)
REVERT: L   44 GLN cc_start: 0.9550 (OUTLIER) cc_final: 0.8684 (tt0)
REVERT: L  129 GLN cc_start: 0.8727 (tp-100) cc_final: 0.8399 (tp40)
REVERT: L  168 TRP cc_start: 0.9390 (m-90) cc_final: 0.8756 (m-90)
REVERT: A   59 LYS cc_start: 0.8011 (tttm) cc_final: 0.7664 (ttmt)
REVERT: A  115 ASP cc_start: 0.8416 (t0) cc_final: 0.7961 (t0)
REVERT: A  277 GLU cc_start: 0.9028 (mp0) cc_final: 0.8714 (mp0)
  outliers start: 19
  outliers final: 15
  residues processed: 194
  average time/residue: 0.1359
  time to fit residues: 36.1018
Evaluate side-chains
  201 residues out of total 641 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 16
    poor density    : 185
  time to evaluate  : 0.667 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain H residue  150 VAL
Chi-restraints excluded: chain L residue   19 VAL
Chi-restraints excluded: chain L residue   44 GLN
Chi-restraints excluded: chain L residue   59 THR
Chi-restraints excluded: chain L residue   69 THR
Chi-restraints excluded: chain L residue  128 GLU
Chi-restraints excluded: chain L residue  130 LEU
Chi-restraints excluded: chain L residue  141 LEU
Chi-restraints excluded: chain L residue  183 THR
Chi-restraints excluded: chain A residue   31 LEU
Chi-restraints excluded: chain A residue   37 LEU
Chi-restraints excluded: chain A residue   46 MET
Chi-restraints excluded: chain A residue   66 VAL
Chi-restraints excluded: chain A residue  105 SER
Chi-restraints excluded: chain A residue  121 VAL
Chi-restraints excluded: chain A residue  183 TYR
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 72
   random chunks:
   chunk 10 optimal weight:    0.9980
   chunk 70 optimal weight:    0.9980
   chunk 19 optimal weight:    0.4980
   chunk 26 optimal weight:    0.6980
   chunk 33 optimal weight:    4.9990
   chunk 68 optimal weight:    0.0870
   chunk 2 optimal weight:    0.8980
   chunk 30 optimal weight:    0.8980
   chunk 16 optimal weight:    3.9990
   chunk 64 optimal weight:    0.3980
   chunk 48 optimal weight:    1.9990
   overall best weight:    0.5158

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

Flipped N/Q/H residues before XYZ refinement:
** L  37 ASN ** 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 = 0.3621 r_free = 0.3621 target = 0.133918 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 36)----------------|
| r_work = 0.3235 r_free = 0.3235 target = 0.104447 restraints weight = 9333.270|
|-----------------------------------------------------------------------------|
r_work (start): 0.3219 rms_B_bonded: 3.07
r_work: 0.3095 rms_B_bonded: 3.43 restraints_weight: 0.5000
r_work (final): 0.3095
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7827
moved from start:          0.3036

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.037   5764  Z= 0.127
  Angle     :  0.680  11.920   7833  Z= 0.328
  Chirality :  0.044   0.180    911
  Planarity :  0.004   0.031    964
  Dihedral  :  4.122  15.018    781
  Min Nonbonded Distance : 2.507

Molprobity Statistics.
  All-atom Clashscore : 9.99
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  7.83 %
    Favored  : 92.17 %
  Rotamer:
    Outliers :  2.34 %
    Allowed  : 24.65 %
    Favored  : 73.01 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.20 (0.32), residues: 728
  helix:  1.45 (0.34), residues: 245
  sheet:  0.62 (0.40), residues: 183
  loop : -1.31 (0.36), residues: 300

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.010   0.001   TRP L 168 
 HIS   0.002   0.001   HIS H  35 
 PHE   0.013   0.001   PHE H 154 
 TYR   0.021   0.001   TYR A 289 
 ARG   0.001   0.000   ARG L 216 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03184 (  266)
  hydrogen bonds       : angle       4.55270 (  753)
  SS BOND              : bond        0.00222 (    3)
  SS BOND              : angle       0.27029 (    6)
  covalent geometry    : bond        0.00298 ( 5761)
  covalent geometry    : angle       0.67972 ( 7827)
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 3191.46 seconds
wall clock time: 55 minutes 50.26 seconds (3350.26 seconds total)