Starting phenix.real_space_refine
on Mon Apr 28 18:51:35 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/8ti8_41281/04_2025/8ti8_41281.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/8ti8_41281/04_2025/8ti8_41281.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=2.9
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/cci-nas-00/data/ceres_data/8ti8_41281/04_2025/8ti8_41281.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/8ti8_41281/04_2025/8ti8_41281.map"
    model {
      file = "/net/cci-nas-00/data/ceres_data/8ti8_41281/04_2025/8ti8_41281.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/8ti8_41281/04_2025/8ti8_41281.cif"
  }
  resolution = 2.9
  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=   0.011
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      16      5.16       5
     C    5053      2.51       5
     N    1281      2.21       5
     O    1537      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 10 residue(s): 0.03s

  Monomer Library directory:
    "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5669/modules/chem_data/mon_lib"
  Total number of atoms: 7887
  Number of models: 1
  Model: ""
    Number of chains: 4
    Chain: "A"
      Number of atoms: 1901
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 235, 1901
          Classifications: {'peptide': 235}
          Link IDs: {'PTRANS': 7, 'TRANS': 227}
    Chain: "C"
      Number of atoms: 2093
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 259, 2093
          Classifications: {'peptide': 259}
          Link IDs: {'PTRANS': 7, 'TRANS': 251}
    Chain: "D"
      Number of atoms: 2052
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 254, 2052
          Classifications: {'peptide': 254}
          Incomplete info: {'truncation_to_alanine': 1}
          Link IDs: {'PTRANS': 7, 'TRANS': 246}
          Chain breaks: 1
          Unresolved non-hydrogen bonds: 3
          Unresolved non-hydrogen angles: 4
          Unresolved non-hydrogen dihedrals: 2
          Planarities with less than four sites: {'ASN:plan1': 1}
          Unresolved non-hydrogen planarities: 3
    Chain: "B"
      Number of atoms: 1841
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 228, 1841
          Classifications: {'peptide': 228}
          Link IDs: {'PTRANS': 7, 'TRANS': 220}
          Chain breaks: 1
  Time building chain proxies: 5.76, per 1000 atoms: 0.73
  Number of scatterers: 7887
  At special positions: 0
  Unit cell: (79.8, 82.32, 146.16, 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      16     16.00
     O    1537      8.00
     N    1281      7.00
     C    5053      6.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=0, symmetry=0

  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: 1.94
  Conformation dependent library (CDL) restraints added in 958.2 milliseconds
  

  1928 Ramachandran restraints generated.
    964 Oldfield, 0 Emsley, 964 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  1880

  Finding SS restraints...
    Secondary structure from input PDB file:
      41 helices and 6 sheets defined
      62.5% alpha, 7.3% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 0.82
  Creating SS restraints...
    Processing helix  chain 'A' and resid 147 through 156
    Processing helix  chain 'A' and resid 159 through 169
      removed outlier: 4.281A  pdb=" N   ILE A 163 " --> pdb=" O   ASN A 159 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 171 through 197
    Processing helix  chain 'A' and resid 203 through 213
      removed outlier: 3.578A  pdb=" N   TRP A 207 " --> pdb=" O   SER A 203 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 214 through 223
    Processing helix  chain 'A' and resid 246 through 253
      removed outlier: 3.624A  pdb=" N   PHE A 250 " --> pdb=" O   LYS A 246 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 286 through 318
    Processing helix  chain 'A' and resid 342 through 354
      removed outlier: 3.508A  pdb=" N   ARG A 346 " --> pdb=" O   ASP A 342 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 363 through 379
    Processing helix  chain 'C' and resid 123 through 130
      removed outlier: 3.643A  pdb=" N   SER C 130 " --> pdb=" O   GLU C 126 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 132 through 141
    Processing helix  chain 'C' and resid 145 through 157
    Processing helix  chain 'C' and resid 159 through 169
      removed outlier: 3.543A  pdb=" N   ILE C 163 " --> pdb=" O   ASN C 159 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 171 through 198
    Processing helix  chain 'C' and resid 203 through 213
      removed outlier: 3.532A  pdb=" N   TRP C 207 " --> pdb=" O   SER C 203 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 214 through 223
    Processing helix  chain 'C' and resid 246 through 253
      removed outlier: 3.937A  pdb=" N   PHE C 250 " --> pdb=" O   LYS C 246 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 286 through 317
      removed outlier: 3.571A  pdb=" N   GLN C 317 " --> pdb=" O   ASN C 313 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 336 through 340
      removed outlier: 3.651A  pdb=" N   THR C 339 " --> pdb=" O   MET C 336 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 342 through 354
      removed outlier: 3.525A  pdb=" N   ARG C 346 " --> pdb=" O   ASP C 342 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 364 through 380
    Processing helix  chain 'D' and resid 121 through 131
    Processing helix  chain 'D' and resid 131 through 141
      removed outlier: 3.953A  pdb=" N   LEU D 135 " --> pdb=" O   ASN D 131 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 145 through 156
    Processing helix  chain 'D' and resid 159 through 168
      removed outlier: 3.839A  pdb=" N   ILE D 163 " --> pdb=" O   ASN D 159 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 171 through 198
    Processing helix  chain 'D' and resid 203 through 213
    Processing helix  chain 'D' and resid 214 through 223
      removed outlier: 3.826A  pdb=" N   LEU D 218 " --> pdb=" O   ASN D 214 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 246 through 253
      removed outlier: 3.856A  pdb=" N   PHE D 250 " --> pdb=" O   LYS D 246 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 286 through 318
      removed outlier: 3.556A  pdb=" N   THR D 290 " --> pdb=" O   HIS D 286 " (cutoff:3.500A)
      removed outlier: 3.623A  pdb=" N   GLY D 318 " --> pdb=" O   ASN D 314 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 342 through 356
    Processing helix  chain 'D' and resid 364 through 379
    Processing helix  chain 'B' and resid 148 through 156
    Processing helix  chain 'B' and resid 159 through 168
    Processing helix  chain 'B' and resid 171 through 197
    Processing helix  chain 'B' and resid 203 through 213
      removed outlier: 3.631A  pdb=" N   TRP B 207 " --> pdb=" O   SER B 203 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 214 through 223
      removed outlier: 3.798A  pdb=" N   LEU B 218 " --> pdb=" O   ASN B 214 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 246 through 253
      removed outlier: 3.772A  pdb=" N   PHE B 250 " --> pdb=" O   LYS B 246 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 286 through 316
      removed outlier: 3.538A  pdb=" N   THR B 290 " --> pdb=" O   HIS B 286 " (cutoff:3.500A)
      removed outlier: 3.723A  pdb=" N   ALA B 292 " --> pdb=" O   ASP B 288 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 342 through 356
    Processing helix  chain 'B' and resid 363 through 380
    Processing sheet with id=AA1, first strand: chain 'A' and resid 238 through 239
      removed outlier: 3.852A  pdb=" N   LYS A 238 " --> pdb=" O   VAL A 235 " (cutoff:3.500A)
      removed outlier: 6.766A  pdb=" N   CYS A 330 " --> pdb=" O   THR A 360 " (cutoff:3.500A)
      removed outlier: 7.886A  pdb=" N   ILE A 362 " --> pdb=" O   CYS A 330 " (cutoff:3.500A)
      removed outlier: 6.157A  pdb=" N   VAL A 332 " --> pdb=" O   ILE A 362 " (cutoff:3.500A)
    Processing sheet with id=AA2, first strand: chain 'C' and resid 238 through 239
    Processing sheet with id=AA3, first strand: chain 'D' and resid 238 through 239
    Processing sheet with id=AA4, first strand: chain 'D' and resid 273 through 274
      removed outlier: 4.389A  pdb=" N   SER D 284 " --> pdb=" O   THR D 274 " (cutoff:3.500A)
    Processing sheet with id=AA5, first strand: chain 'B' and resid 238 through 240
      removed outlier: 4.760A  pdb=" N   ALA B 233 " --> pdb=" O   VAL B 240 " (cutoff:3.500A)
    Processing sheet with id=AA6, first strand: chain 'B' and resid 273 through 274
      removed outlier: 3.939A  pdb=" N   SER B 284 " --> pdb=" O   THR B 274 " (cutoff:3.500A)

    481 hydrogen bonds defined for protein.
    1419 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: 1.95

  Time building geometry restraints manager: 2.28 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: 2526
        1.34 -     1.46: 1227
        1.46 -     1.57: 4248
        1.57 -     1.69: 0
        1.69 -     1.81: 24
  Bond restraints: 8025
  Sorted by residual:
  bond pdb=" N   VAL C 235 "
       pdb=" CA  VAL C 235 "
    ideal  model  delta    sigma   weight residual
    1.458  1.493 -0.034 1.17e-02 7.31e+03 8.58e+00
  bond pdb=" N   LYS D 171 "
       pdb=" CA  LYS D 171 "
    ideal  model  delta    sigma   weight residual
    1.453  1.490 -0.037 1.37e-02 5.33e+03 7.35e+00
  bond pdb=" N   LEU D 170 "
       pdb=" CA  LEU D 170 "
    ideal  model  delta    sigma   weight residual
    1.454  1.489 -0.035 1.32e-02 5.74e+03 7.08e+00
  bond pdb=" N   LYS C 238 "
       pdb=" CA  LYS C 238 "
    ideal  model  delta    sigma   weight residual
    1.455  1.487 -0.032 1.23e-02 6.61e+03 6.73e+00
  bond pdb=" N   LEU D 167 "
       pdb=" CA  LEU D 167 "
    ideal  model  delta    sigma   weight residual
    1.459  1.490 -0.031 1.21e-02 6.83e+03 6.52e+00
  ... (remaining 8020 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     0.79: 10147
        0.79 -     1.59: 582
        1.59 -     2.38: 114
        2.38 -     3.18: 35
        3.18 -     3.97: 13
  Bond angle restraints: 10891
  Sorted by residual:
  angle pdb=" CA  LEU D 170 "
        pdb=" C   LEU D 170 "
        pdb=" O   LEU D 170 "
      ideal   model   delta    sigma   weight residual
     121.87  117.90    3.97 1.10e+00 8.26e-01 1.30e+01
  angle pdb=" CA  LYS D 171 "
        pdb=" C   LYS D 171 "
        pdb=" O   LYS D 171 "
      ideal   model   delta    sigma   weight residual
     121.99  118.15    3.84 1.14e+00 7.69e-01 1.14e+01
  angle pdb=" C   GLY A 236 "
        pdb=" N   GLY A 237 "
        pdb=" CA  GLY A 237 "
      ideal   model   delta    sigma   weight residual
     123.30  120.55    2.75 1.06e+00 8.90e-01 6.75e+00
  angle pdb=" N   GLY C 237 "
        pdb=" CA  GLY C 237 "
        pdb=" C   GLY C 237 "
      ideal   model   delta    sigma   weight residual
     115.30  111.69    3.61 1.44e+00 4.82e-01 6.27e+00
  angle pdb=" CA  LEU D 167 "
        pdb=" C   LEU D 167 "
        pdb=" O   LEU D 167 "
      ideal   model   delta    sigma   weight residual
     120.55  117.91    2.64 1.06e+00 8.90e-01 6.18e+00
  ... (remaining 10886 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    11.70: 4461
       11.70 -    23.40: 322
       23.40 -    35.10: 55
       35.10 -    46.80: 15
       46.80 -    58.51: 8
  Dihedral angle restraints: 4861
    sinusoidal: 1977
      harmonic: 2884
  Sorted by residual:
  dihedral pdb=" CA  PHE B 368 "
           pdb=" C   PHE B 368 "
           pdb=" N   GLU B 369 "
           pdb=" CA  GLU B 369 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  164.00   16.00     0      5.00e+00 4.00e-02 1.02e+01
  dihedral pdb=" CA  PHE D 368 "
           pdb=" C   PHE D 368 "
           pdb=" N   GLU D 369 "
           pdb=" CA  GLU D 369 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  164.02   15.98     0      5.00e+00 4.00e-02 1.02e+01
  dihedral pdb=" CA  LYS B 320 "
           pdb=" CB  LYS B 320 "
           pdb=" CG  LYS B 320 "
           pdb=" CD  LYS B 320 "
      ideal   model   delta sinusoidal    sigma   weight residual
      60.00  118.51  -58.51     3      1.50e+01 4.44e-03 9.47e+00
  ... (remaining 4858 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.033: 926
       0.033 -    0.067: 247
       0.067 -    0.100: 92
       0.100 -    0.134: 31
       0.134 -    0.167: 3
  Chirality restraints: 1299
  Sorted by residual:
  chirality pdb=" CA  VAL C 235 "
            pdb=" N   VAL C 235 "
            pdb=" C   VAL C 235 "
            pdb=" CB  VAL C 235 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.44    2.61   -0.17 2.00e-01 2.50e+01 6.98e-01
  chirality pdb=" CA  LEU D 170 "
            pdb=" N   LEU D 170 "
            pdb=" C   LEU D 170 "
            pdb=" CB  LEU D 170 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.66   -0.15 2.00e-01 2.50e+01 5.87e-01
  chirality pdb=" CA  PHE A 368 "
            pdb=" N   PHE A 368 "
            pdb=" C   PHE A 368 "
            pdb=" CB  PHE A 368 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.38    0.13 2.00e-01 2.50e+01 4.54e-01
  ... (remaining 1296 not shown)

  Planarity restraints: 1363
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   ASN C 254 "   -0.024 5.00e-02 4.00e+02   3.70e-02 2.20e+00
        pdb=" N   PRO C 255 "    0.064 5.00e-02 4.00e+02
        pdb=" CA  PRO C 255 "   -0.019 5.00e-02 4.00e+02
        pdb=" CD  PRO C 255 "   -0.021 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   ASN D 254 "    0.021 5.00e-02 4.00e+02   3.19e-02 1.62e+00
        pdb=" N   PRO D 255 "   -0.055 5.00e-02 4.00e+02
        pdb=" CA  PRO D 255 "    0.016 5.00e-02 4.00e+02
        pdb=" CD  PRO D 255 "    0.018 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   ASN B 254 "   -0.020 5.00e-02 4.00e+02   3.00e-02 1.44e+00
        pdb=" N   PRO B 255 "    0.052 5.00e-02 4.00e+02
        pdb=" CA  PRO B 255 "   -0.015 5.00e-02 4.00e+02
        pdb=" CD  PRO B 255 "   -0.017 5.00e-02 4.00e+02
  ... (remaining 1360 not shown)

  Histogram of nonbonded interaction distances:
        2.28 -     2.80: 1807
        2.80 -     3.33: 7455
        3.33 -     3.85: 12300
        3.85 -     4.38: 14113
        4.38 -     4.90: 24776
  Nonbonded interactions: 60451
  Sorted by model distance:
  nonbonded pdb=" ND2 ASN A 254 "
            pdb=" O   SER A 257 "
     model   vdw
     2.277 3.120
  nonbonded pdb=" OE1 GLU A 232 "
            pdb=" OH  TYR A 234 "
     model   vdw
     2.315 3.040
  nonbonded pdb=" NZ  LYS A 354 "
            pdb=" OD1 ASP B 324 "
     model   vdw
     2.361 3.120
  nonbonded pdb=" ND2 ASN C 254 "
            pdb=" O   SER C 257 "
     model   vdw
     2.365 3.120
  nonbonded pdb=" O   PHE C 256 "
            pdb=" NH1 ARG D 370 "
     model   vdw
     2.386 3.120
  ... (remaining 60446 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 147 through 168 or (resid 169 and (name N or name CA or na \ 
me C or name O or name CB )) or resid 170 through 275 or resid 282 through 379)) \ 

  selection = (chain 'B' and (resid 147 through 168 or (resid 169 and (name N or name CA or na \ 
me C or name O or name CB )) or resid 170 through 379))
  selection = (chain 'C' and (resid 147 through 168 or (resid 169 and (name N or name CA or na \ 
me C or name O or name CB )) or resid 170 through 275 or resid 282 through 379)) \ 

  selection = (chain 'D' and resid 147 through 379)
}

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:             4.660
  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:          0.340
  Check model and map are aligned:         0.080
  Set scattering table:                    0.090
  Process input model:                     21.570
  Find NCS groups from input model:        0.400
  Set up NCS constraints:                  0.030
  Set refine NCS operators:                0.000
  Adjust number of macro_cycles:           0.000
  Reset NCS operators:                     0.000
  Extract rigid body selections:           0.000
  Check and reset occupancies:             0.000
  Load rotamer database and sin/cos tables:11.510
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   38.690
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8850
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   0.037   8025  Z= 0.159
  Angle     :  0.461   3.971  10891  Z= 0.298
  Chirality :  0.039   0.167   1299
  Planarity :  0.003   0.037   1363
  Dihedral  :  8.827  58.505   2981
  Min Nonbonded Distance : 2.277

Molprobity Statistics.
  All-atom Clashscore : 1.89
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.66 %
    Favored  : 98.34 %
  Rotamer:
    Outliers :  0.66 %
    Allowed  :  1.88 %
    Favored  : 97.46 %
  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:  2.48 (0.29), residues: 964
  helix:  2.81 (0.21), residues: 610
  sheet:  2.37 (0.89), residues: 54
  loop : -1.12 (0.34), residues: 300

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.006   0.001   TRP C 207 
 HIS   0.002   0.000   HIS A 347 
 PHE   0.016   0.001   PHE B 368 
 TYR   0.007   0.001   TYR D 307 
 ARG   0.001   0.000   ARG A 370 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.15398 (  481)
  hydrogen bonds       : angle       4.54924 ( 1419)
  covalent geometry    : bond        0.00282 ( 8025)
  covalent geometry    : angle       0.46079 (10891)

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

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

  1928 Ramachandran restraints generated.
    964 Oldfield, 0 Emsley, 964 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1928 Ramachandran restraints generated.
    964 Oldfield, 0 Emsley, 964 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  98 residues out of total 905 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 6
    poor density    : 92
  time to evaluate  : 0.891 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  322 ASP cc_start: 0.8367 (m-30) cc_final: 0.8089 (p0)
  outliers start: 6
  outliers final: 2
  residues processed: 97
  average time/residue: 1.5768
  time to fit residues: 160.1981
Evaluate side-chains
  45 residues out of total 905 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 2
    poor density    : 43
  time to evaluate  : 1.057 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain C residue  158 ASP
Chi-restraints excluded: chain D residue  231 ASP
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 95
   random chunks:
   chunk 80 optimal weight:    0.6980
   chunk 72 optimal weight:    1.9990
   chunk 39 optimal weight:    0.9990
   chunk 24 optimal weight:    0.0970
   chunk 48 optimal weight:    0.8980
   chunk 38 optimal weight:    0.9980
   chunk 74 optimal weight:    3.9990
   chunk 28 optimal weight:    0.7980
   chunk 45 optimal weight:    0.9990
   chunk 55 optimal weight:    0.3980
   chunk 86 optimal weight:    0.0470
   overall best weight:    0.4076

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

Flipped N/Q/H residues before XYZ refinement:
A 157 ASN
C 177 GLN
D 242 ASN

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3550 r_free = 0.3550 target = 0.099312 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 51)----------------|
| r_work = 0.3022 r_free = 0.3022 target = 0.066432 restraints weight = 15893.015|
|-----------------------------------------------------------------------------|
r_work (start): 0.2955 rms_B_bonded: 3.02
r_work: 0.2833 rms_B_bonded: 3.69 restraints_weight: 0.5000
r_work (final): 0.2833
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8665
moved from start:          0.1569

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.021   8025  Z= 0.102
  Angle     :  0.429   7.511  10891  Z= 0.226
  Chirality :  0.039   0.135   1299
  Planarity :  0.003   0.033   1363
  Dihedral  :  3.385  14.755   1034
  Min Nonbonded Distance : 2.601

Molprobity Statistics.
  All-atom Clashscore : 2.65
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.18 %
    Favored  : 97.82 %
  Rotamer:
    Outliers :  1.11 %
    Allowed  :  6.53 %
    Favored  : 92.37 %
  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:  2.48 (0.29), residues: 964
  helix:  2.75 (0.21), residues: 621
  sheet:  1.69 (0.87), residues: 56
  loop : -0.96 (0.35), residues: 287

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.005   0.001   TRP C 207 
 HIS   0.001   0.001   HIS C 286 
 PHE   0.014   0.001   PHE B 368 
 TYR   0.013   0.001   TYR C 315 
 ARG   0.007   0.000   ARG B 316 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.04666 (  481)
  hydrogen bonds       : angle       3.46765 ( 1419)
  covalent geometry    : bond        0.00221 ( 8025)
  covalent geometry    : angle       0.42921 (10891)

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

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

  1928 Ramachandran restraints generated.
    964 Oldfield, 0 Emsley, 964 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1928 Ramachandran restraints generated.
    964 Oldfield, 0 Emsley, 964 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  62 residues out of total 905 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 10
    poor density    : 52
  time to evaluate  : 1.024 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  157 ASN cc_start: 0.7247 (OUTLIER) cc_final: 0.6992 (m110)
REVERT: A  316 ARG cc_start: 0.8329 (ttp80) cc_final: 0.7939 (mtt90)
REVERT: A  322 ASP cc_start: 0.8588 (m-30) cc_final: 0.7952 (p0)
REVERT: D  134 LEU cc_start: 0.8713 (mt) cc_final: 0.8447 (tt)
REVERT: D  144 SER cc_start: 0.8866 (t) cc_final: 0.8509 (p)
REVERT: B  347 HIS cc_start: 0.8553 (OUTLIER) cc_final: 0.8295 (t70)
  outliers start: 10
  outliers final: 0
  residues processed: 59
  average time/residue: 1.3552
  time to fit residues: 85.0932
Evaluate side-chains
  45 residues out of total 905 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 2
    poor density    : 43
  time to evaluate  : 0.907 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  157 ASN
Chi-restraints excluded: chain B residue  347 HIS
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 95
   random chunks:
   chunk 85 optimal weight:    0.5980
   chunk 10 optimal weight:    0.6980
   chunk 82 optimal weight:    1.9990
   chunk 72 optimal weight:    0.7980
   chunk 28 optimal weight:    2.9990
   chunk 11 optimal weight:    1.9990
   chunk 68 optimal weight:    0.9990
   chunk 40 optimal weight:    0.5980
   chunk 70 optimal weight:    2.9990
   chunk 36 optimal weight:    1.9990
   chunk 13 optimal weight:    0.9990
   overall best weight:    0.7382

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

Flipped N/Q/H residues before XYZ refinement:
A 157 ASN
C 177 GLN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3517 r_free = 0.3517 target = 0.097113 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 43)----------------|
| r_work = 0.2973 r_free = 0.2973 target = 0.064290 restraints weight = 16058.470|
|-----------------------------------------------------------------------------|
r_work (start): 0.2871 rms_B_bonded: 3.02
r_work: 0.2722 rms_B_bonded: 3.78 restraints_weight: 0.5000
r_work (final): 0.2722
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8569
moved from start:          0.1746

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.023   8025  Z= 0.126
  Angle     :  0.418   7.182  10891  Z= 0.225
  Chirality :  0.039   0.137   1299
  Planarity :  0.003   0.029   1363
  Dihedral  :  3.366  14.472   1030
  Min Nonbonded Distance : 2.626

Molprobity Statistics.
  All-atom Clashscore : 2.52
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.07 %
    Favored  : 97.93 %
  Rotamer:
    Outliers :  1.00 %
    Allowed  :  7.63 %
    Favored  : 91.37 %
  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:  2.44 (0.28), residues: 964
  helix:  2.72 (0.21), residues: 622
  sheet:  1.46 (0.85), residues: 56
  loop : -0.96 (0.35), residues: 286

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.007   0.001   TRP A 207 
 HIS   0.002   0.000   HIS C 347 
 PHE   0.016   0.001   PHE B 368 
 TYR   0.010   0.001   TYR B 307 
 ARG   0.005   0.000   ARG B 316 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.05227 (  481)
  hydrogen bonds       : angle       3.46350 ( 1419)
  covalent geometry    : bond        0.00295 ( 8025)
  covalent geometry    : angle       0.41765 (10891)

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

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

  1928 Ramachandran restraints generated.
    964 Oldfield, 0 Emsley, 964 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1928 Ramachandran restraints generated.
    964 Oldfield, 0 Emsley, 964 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  53 residues out of total 905 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 9
    poor density    : 44
  time to evaluate  : 1.032 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  157 ASN cc_start: 0.7367 (OUTLIER) cc_final: 0.7122 (m110)
REVERT: A  316 ARG cc_start: 0.8303 (ttp80) cc_final: 0.7854 (mtt90)
REVERT: A  322 ASP cc_start: 0.8637 (m-30) cc_final: 0.7886 (p0)
REVERT: C  322 ASP cc_start: 0.8470 (m-30) cc_final: 0.7979 (p0)
REVERT: D  134 LEU cc_start: 0.8708 (mt) cc_final: 0.8427 (tt)
REVERT: B  336 MET cc_start: 0.8828 (OUTLIER) cc_final: 0.8613 (tpp)
  outliers start: 9
  outliers final: 2
  residues processed: 49
  average time/residue: 1.2594
  time to fit residues: 66.3232
Evaluate side-chains
  46 residues out of total 905 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 42
  time to evaluate  : 0.869 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  157 ASN
Chi-restraints excluded: chain D residue  317 GLN
Chi-restraints excluded: chain B residue  267 THR
Chi-restraints excluded: chain B residue  336 MET
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 95
   random chunks:
   chunk 1 optimal weight:    6.9990
   chunk 28 optimal weight:    0.9980
   chunk 87 optimal weight:    2.9990
   chunk 46 optimal weight:    0.3980
   chunk 64 optimal weight:    3.9990
   chunk 57 optimal weight:    0.5980
   chunk 91 optimal weight:    0.6980
   chunk 69 optimal weight:    0.7980
   chunk 60 optimal weight:    0.9980
   chunk 72 optimal weight:    0.5980
   chunk 79 optimal weight:    2.9990
   overall best weight:    0.6180

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

Flipped N/Q/H residues before XYZ refinement:
A 157 ASN
C 177 GLN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3525 r_free = 0.3525 target = 0.097540 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 43)----------------|
| r_work = 0.2981 r_free = 0.2981 target = 0.064621 restraints weight = 15799.917|
|-----------------------------------------------------------------------------|
r_work (start): 0.2882 rms_B_bonded: 3.01
r_work: 0.2734 rms_B_bonded: 3.77 restraints_weight: 0.5000
r_work (final): 0.2734
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8563
moved from start:          0.1888

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.029   8025  Z= 0.112
  Angle     :  0.405   7.815  10891  Z= 0.217
  Chirality :  0.039   0.134   1299
  Planarity :  0.003   0.028   1363
  Dihedral  :  3.331  14.545   1030
  Min Nonbonded Distance : 2.602

Molprobity Statistics.
  All-atom Clashscore : 2.52
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.97 %
    Favored  : 98.03 %
  Rotamer:
    Outliers :  0.88 %
    Allowed  :  8.52 %
    Favored  : 90.60 %
  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:  2.47 (0.28), residues: 964
  helix:  2.74 (0.21), residues: 622
  sheet:  1.30 (0.83), residues: 56
  loop : -0.91 (0.36), residues: 286

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.006   0.001   TRP A 207 
 HIS   0.001   0.000   HIS C 347 
 PHE   0.015   0.001   PHE B 368 
 TYR   0.010   0.001   TYR D 283 
 ARG   0.005   0.000   ARG B 316 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.04869 (  481)
  hydrogen bonds       : angle       3.35811 ( 1419)
  covalent geometry    : bond        0.00257 ( 8025)
  covalent geometry    : angle       0.40467 (10891)

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

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

  1928 Ramachandran restraints generated.
    964 Oldfield, 0 Emsley, 964 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1928 Ramachandran restraints generated.
    964 Oldfield, 0 Emsley, 964 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  52 residues out of total 905 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 8
    poor density    : 44
  time to evaluate  : 1.047 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  322 ASP cc_start: 0.8630 (m-30) cc_final: 0.7828 (p0)
REVERT: C  322 ASP cc_start: 0.8492 (m-30) cc_final: 0.7993 (p0)
REVERT: D  134 LEU cc_start: 0.8711 (mt) cc_final: 0.8437 (tt)
REVERT: B  316 ARG cc_start: 0.8097 (mmm-85) cc_final: 0.7753 (tpt90)
REVERT: B  336 MET cc_start: 0.8876 (OUTLIER) cc_final: 0.8635 (tpp)
REVERT: B  347 HIS cc_start: 0.8643 (OUTLIER) cc_final: 0.8297 (t70)
  outliers start: 8
  outliers final: 2
  residues processed: 48
  average time/residue: 1.2536
  time to fit residues: 64.7541
Evaluate side-chains
  48 residues out of total 905 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 44
  time to evaluate  : 0.869 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain D residue  127 MET
Chi-restraints excluded: chain B residue  267 THR
Chi-restraints excluded: chain B residue  336 MET
Chi-restraints excluded: chain B residue  347 HIS
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 95
   random chunks:
   chunk 85 optimal weight:    1.9990
   chunk 38 optimal weight:    1.9990
   chunk 79 optimal weight:    0.6980
   chunk 6 optimal weight:    0.9990
   chunk 78 optimal weight:    1.9990
   chunk 64 optimal weight:    3.9990
   chunk 1 optimal weight:    4.9990
   chunk 65 optimal weight:    0.9980
   chunk 37 optimal weight:    0.9990
   chunk 91 optimal weight:    0.9990
   chunk 23 optimal weight:    8.9990
   overall best weight:    0.9386

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

Flipped N/Q/H residues before XYZ refinement:
C 177 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3498 r_free = 0.3498 target = 0.095873 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 48)----------------|
| r_work = 0.2949 r_free = 0.2949 target = 0.063091 restraints weight = 15866.902|
|-----------------------------------------------------------------------------|
r_work (start): 0.2848 rms_B_bonded: 2.99
r_work: 0.2696 rms_B_bonded: 3.78 restraints_weight: 0.5000
r_work (final): 0.2696
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8573
moved from start:          0.1941

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.030   8025  Z= 0.148
  Angle     :  0.436   8.338  10891  Z= 0.235
  Chirality :  0.040   0.140   1299
  Planarity :  0.003   0.031   1363
  Dihedral  :  3.433  14.749   1030
  Min Nonbonded Distance : 2.544

Molprobity Statistics.
  All-atom Clashscore : 2.40
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.97 %
    Favored  : 98.03 %
  Rotamer:
    Outliers :  0.77 %
    Allowed  :  8.30 %
    Favored  : 90.93 %
  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:  2.36 (0.28), residues: 964
  helix:  2.65 (0.21), residues: 622
  sheet:  1.16 (0.81), residues: 56
  loop : -0.92 (0.36), residues: 286

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.007   0.001   TRP A 207 
 HIS   0.002   0.001   HIS B 286 
 PHE   0.017   0.001   PHE D 368 
 TYR   0.012   0.001   TYR B 307 
 ARG   0.004   0.000   ARG B 316 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.05624 (  481)
  hydrogen bonds       : angle       3.47531 ( 1419)
  covalent geometry    : bond        0.00356 ( 8025)
  covalent geometry    : angle       0.43627 (10891)

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

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

  1928 Ramachandran restraints generated.
    964 Oldfield, 0 Emsley, 964 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1928 Ramachandran restraints generated.
    964 Oldfield, 0 Emsley, 964 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  51 residues out of total 905 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 7
    poor density    : 44
  time to evaluate  : 0.885 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  322 ASP cc_start: 0.8645 (m-30) cc_final: 0.7834 (p0)
REVERT: C  322 ASP cc_start: 0.8480 (m-30) cc_final: 0.7997 (p0)
REVERT: D  134 LEU cc_start: 0.8723 (mt) cc_final: 0.8432 (tt)
REVERT: B  316 ARG cc_start: 0.8191 (mmm-85) cc_final: 0.7984 (mtp85)
REVERT: B  336 MET cc_start: 0.8864 (OUTLIER) cc_final: 0.8647 (tpp)
REVERT: B  347 HIS cc_start: 0.8654 (OUTLIER) cc_final: 0.8317 (t70)
  outliers start: 7
  outliers final: 2
  residues processed: 48
  average time/residue: 1.3069
  time to fit residues: 67.1863
Evaluate side-chains
  47 residues out of total 905 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 43
  time to evaluate  : 1.021 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  321 THR
Chi-restraints excluded: chain B residue  267 THR
Chi-restraints excluded: chain B residue  336 MET
Chi-restraints excluded: chain B residue  347 HIS
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 95
   random chunks:
   chunk 11 optimal weight:    1.9990
   chunk 80 optimal weight:    0.5980
   chunk 26 optimal weight:    0.7980
   chunk 21 optimal weight:    1.9990
   chunk 22 optimal weight:    0.5980
   chunk 83 optimal weight:    0.6980
   chunk 32 optimal weight:    1.9990
   chunk 60 optimal weight:    3.9990
   chunk 30 optimal weight:    0.6980
   chunk 24 optimal weight:    0.9990
   chunk 92 optimal weight:    1.9990
   overall best weight:    0.6780

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

Flipped N/Q/H residues before XYZ refinement:
C 177 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3499 r_free = 0.3499 target = 0.094723 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 39)----------------|
| r_work = 0.2942 r_free = 0.2942 target = 0.063287 restraints weight = 15375.463|
|-----------------------------------------------------------------------------|
r_work (start): 0.2920 rms_B_bonded: 2.90
r_work: 0.2779 rms_B_bonded: 3.67 restraints_weight: 0.5000
r_work (final): 0.2779
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8581
moved from start:          0.2010

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.031   8025  Z= 0.118
  Angle     :  0.413   8.053  10891  Z= 0.221
  Chirality :  0.039   0.133   1299
  Planarity :  0.003   0.031   1363
  Dihedral  :  3.361  14.710   1030
  Min Nonbonded Distance : 2.572

Molprobity Statistics.
  All-atom Clashscore : 2.33
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.76 %
    Favored  : 98.24 %
  Rotamer:
    Outliers :  1.00 %
    Allowed  :  8.19 %
    Favored  : 90.82 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  2.43 (0.28), residues: 964
  helix:  2.70 (0.21), residues: 622
  sheet:  1.19 (0.81), residues: 56
  loop : -0.86 (0.36), residues: 286

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.006   0.001   TRP A 207 
 HIS   0.002   0.000   HIS B 286 
 PHE   0.016   0.001   PHE C 368 
 TYR   0.010   0.001   TYR D 283 
 ARG   0.004   0.000   ARG B 316 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.04978 (  481)
  hydrogen bonds       : angle       3.35630 ( 1419)
  covalent geometry    : bond        0.00276 ( 8025)
  covalent geometry    : angle       0.41274 (10891)

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

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

  1928 Ramachandran restraints generated.
    964 Oldfield, 0 Emsley, 964 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1928 Ramachandran restraints generated.
    964 Oldfield, 0 Emsley, 964 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  52 residues out of total 905 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 9
    poor density    : 43
  time to evaluate  : 0.962 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  322 ASP cc_start: 0.8613 (m-30) cc_final: 0.7828 (p0)
REVERT: C  322 ASP cc_start: 0.8489 (m-30) cc_final: 0.8038 (p0)
REVERT: D  134 LEU cc_start: 0.8725 (mt) cc_final: 0.8435 (tt)
REVERT: B  316 ARG cc_start: 0.8126 (mmm-85) cc_final: 0.7793 (tpt90)
REVERT: B  336 MET cc_start: 0.8930 (OUTLIER) cc_final: 0.8715 (tpp)
  outliers start: 9
  outliers final: 2
  residues processed: 50
  average time/residue: 1.1713
  time to fit residues: 63.1067
Evaluate side-chains
  47 residues out of total 905 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 3
    poor density    : 44
  time to evaluate  : 0.999 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  321 THR
Chi-restraints excluded: chain B residue  267 THR
Chi-restraints excluded: chain B residue  336 MET
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 95
   random chunks:
   chunk 39 optimal weight:    0.7980
   chunk 76 optimal weight:    0.7980
   chunk 15 optimal weight:    0.9990
   chunk 54 optimal weight:    1.9990
   chunk 55 optimal weight:    1.9990
   chunk 21 optimal weight:    2.9990
   chunk 89 optimal weight:    0.0870
   chunk 49 optimal weight:    0.9980
   chunk 44 optimal weight:    2.9990
   chunk 80 optimal weight:    0.0470
   chunk 11 optimal weight:    0.8980
   overall best weight:    0.5256

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

Flipped N/Q/H residues before XYZ refinement:
C 177 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3533 r_free = 0.3533 target = 0.098230 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 39)----------------|
| r_work = 0.3010 r_free = 0.3010 target = 0.065615 restraints weight = 16017.280|
|-----------------------------------------------------------------------------|
r_work (start): 0.2935 rms_B_bonded: 2.96
r_work: 0.2812 rms_B_bonded: 3.66 restraints_weight: 0.5000
r_work (final): 0.2812
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8701
moved from start:          0.2122

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.029   8025  Z= 0.105
  Angle     :  0.408   9.228  10891  Z= 0.217
  Chirality :  0.039   0.131   1299
  Planarity :  0.003   0.029   1363
  Dihedral  :  3.293  14.578   1030
  Min Nonbonded Distance : 2.601

Molprobity Statistics.
  All-atom Clashscore : 2.33
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.76 %
    Favored  : 98.24 %
  Rotamer:
    Outliers :  0.55 %
    Allowed  :  9.18 %
    Favored  : 90.27 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  2.55 (0.29), residues: 964
  helix:  2.80 (0.21), residues: 619
  sheet:  1.26 (0.81), residues: 56
  loop : -0.81 (0.36), residues: 289

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.005   0.001   TRP C 207 
 HIS   0.001   0.000   HIS B 286 
 PHE   0.015   0.001   PHE C 368 
 TYR   0.010   0.001   TYR D 283 
 ARG   0.004   0.000   ARG B 316 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.04503 (  481)
  hydrogen bonds       : angle       3.26488 ( 1419)
  covalent geometry    : bond        0.00240 ( 8025)
  covalent geometry    : angle       0.40823 (10891)

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

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

  1928 Ramachandran restraints generated.
    964 Oldfield, 0 Emsley, 964 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1928 Ramachandran restraints generated.
    964 Oldfield, 0 Emsley, 964 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  52 residues out of total 905 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 47
  time to evaluate  : 0.998 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  322 ASP cc_start: 0.8612 (m-30) cc_final: 0.7862 (p0)
REVERT: C  322 ASP cc_start: 0.8465 (m-30) cc_final: 0.8064 (p0)
REVERT: D  134 LEU cc_start: 0.8667 (mt) cc_final: 0.8393 (tt)
REVERT: B  316 ARG cc_start: 0.8147 (mmm-85) cc_final: 0.7877 (tpt90)
REVERT: B  336 MET cc_start: 0.8946 (OUTLIER) cc_final: 0.8741 (tpp)
REVERT: B  347 HIS cc_start: 0.8550 (OUTLIER) cc_final: 0.8263 (t70)
  outliers start: 5
  outliers final: 2
  residues processed: 50
  average time/residue: 1.2960
  time to fit residues: 69.3643
Evaluate side-chains
  48 residues out of total 905 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 44
  time to evaluate  : 0.971 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  321 THR
Chi-restraints excluded: chain B residue  267 THR
Chi-restraints excluded: chain B residue  336 MET
Chi-restraints excluded: chain B residue  347 HIS
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 95
   random chunks:
   chunk 10 optimal weight:    1.9990
   chunk 62 optimal weight:    2.9990
   chunk 75 optimal weight:    7.9990
   chunk 18 optimal weight:    0.7980
   chunk 92 optimal weight:    1.9990
   chunk 56 optimal weight:    0.9980
   chunk 52 optimal weight:    0.7980
   chunk 89 optimal weight:    0.0870
   chunk 67 optimal weight:    0.8980
   chunk 41 optimal weight:    0.5980
   chunk 34 optimal weight:    0.9990
   overall best weight:    0.6358

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

Flipped N/Q/H residues before XYZ refinement:
C 177 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3508 r_free = 0.3508 target = 0.095211 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 43)----------------|
| r_work = 0.2952 r_free = 0.2952 target = 0.063481 restraints weight = 15410.033|
|-----------------------------------------------------------------------------|
r_work (start): 0.2923 rms_B_bonded: 2.93
r_work: 0.2782 rms_B_bonded: 3.72 restraints_weight: 0.5000
r_work (final): 0.2782
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8579
moved from start:          0.2150

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.034   8025  Z= 0.114
  Angle     :  0.413   8.309  10891  Z= 0.220
  Chirality :  0.039   0.132   1299
  Planarity :  0.003   0.030   1363
  Dihedral  :  3.281  14.610   1030
  Min Nonbonded Distance : 2.593

Molprobity Statistics.
  All-atom Clashscore : 2.52
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.66 %
    Favored  : 98.34 %
  Rotamer:
    Outliers :  0.55 %
    Allowed  :  9.29 %
    Favored  : 90.15 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  2.58 (0.29), residues: 964
  helix:  2.82 (0.21), residues: 619
  sheet:  1.24 (0.81), residues: 56
  loop : -0.79 (0.36), residues: 289

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.006   0.001   TRP A 207 
 HIS   0.001   0.000   HIS A 347 
 PHE   0.015   0.001   PHE C 368 
 TYR   0.011   0.001   TYR D 283 
 ARG   0.003   0.000   ARG B 316 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.04762 (  481)
  hydrogen bonds       : angle       3.29489 ( 1419)
  covalent geometry    : bond        0.00268 ( 8025)
  covalent geometry    : angle       0.41295 (10891)

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

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

  1928 Ramachandran restraints generated.
    964 Oldfield, 0 Emsley, 964 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1928 Ramachandran restraints generated.
    964 Oldfield, 0 Emsley, 964 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  49 residues out of total 905 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 44
  time to evaluate  : 0.975 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  322 ASP cc_start: 0.8605 (m-30) cc_final: 0.7786 (p0)
REVERT: C  322 ASP cc_start: 0.8473 (m-30) cc_final: 0.8044 (p0)
REVERT: D  134 LEU cc_start: 0.8714 (mt) cc_final: 0.8442 (tt)
REVERT: B  316 ARG cc_start: 0.8111 (mmm-85) cc_final: 0.7782 (tpt90)
REVERT: B  336 MET cc_start: 0.8914 (OUTLIER) cc_final: 0.8701 (tpp)
REVERT: B  347 HIS cc_start: 0.8547 (OUTLIER) cc_final: 0.8255 (t70)
  outliers start: 5
  outliers final: 2
  residues processed: 47
  average time/residue: 1.2461
  time to fit residues: 62.9547
Evaluate side-chains
  48 residues out of total 905 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 44
  time to evaluate  : 0.932 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  321 THR
Chi-restraints excluded: chain B residue  267 THR
Chi-restraints excluded: chain B residue  336 MET
Chi-restraints excluded: chain B residue  347 HIS
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 95
   random chunks:
   chunk 38 optimal weight:    2.9990
   chunk 58 optimal weight:    0.8980
   chunk 49 optimal weight:    2.9990
   chunk 22 optimal weight:    0.6980
   chunk 81 optimal weight:    1.9990
   chunk 19 optimal weight:    2.9990
   chunk 10 optimal weight:    1.9990
   chunk 64 optimal weight:    3.9990
   chunk 71 optimal weight:    1.9990
   chunk 73 optimal weight:   10.0000
   chunk 20 optimal weight:    0.5980
   overall best weight:    1.2384

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

Flipped N/Q/H residues before XYZ refinement:
A 157 ASN
C 177 GLN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3475 r_free = 0.3475 target = 0.094515 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 45)----------------|
| r_work = 0.2919 r_free = 0.2919 target = 0.061734 restraints weight = 16180.687|
|-----------------------------------------------------------------------------|
r_work (start): 0.2863 rms_B_bonded: 3.00
r_work: 0.2707 rms_B_bonded: 3.76 restraints_weight: 0.5000
r_work (final): 0.2707
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8670
moved from start:          0.2189

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.033   8025  Z= 0.185
  Angle     :  0.482   7.992  10891  Z= 0.256
  Chirality :  0.041   0.150   1299
  Planarity :  0.003   0.034   1363
  Dihedral  :  3.504  15.696   1030
  Min Nonbonded Distance : 2.474

Molprobity Statistics.
  All-atom Clashscore : 2.77
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.87 %
    Favored  : 98.13 %
  Rotamer:
    Outliers :  0.44 %
    Allowed  :  9.73 %
    Favored  : 89.82 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  2.37 (0.28), residues: 964
  helix:  2.67 (0.21), residues: 618
  sheet:  1.22 (0.80), residues: 56
  loop : -0.89 (0.36), residues: 290

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.008   0.001   TRP A 194 
 HIS   0.002   0.001   HIS A 347 
 PHE   0.019   0.002   PHE D 368 
 TYR   0.015   0.001   TYR B 307 
 ARG   0.003   0.000   ARG B 316 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.06304 (  481)
  hydrogen bonds       : angle       3.59467 ( 1419)
  covalent geometry    : bond        0.00456 ( 8025)
  covalent geometry    : angle       0.48212 (10891)

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

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

  1928 Ramachandran restraints generated.
    964 Oldfield, 0 Emsley, 964 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1928 Ramachandran restraints generated.
    964 Oldfield, 0 Emsley, 964 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  45 residues out of total 905 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 41
  time to evaluate  : 0.898 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  322 ASP cc_start: 0.8665 (m-30) cc_final: 0.7926 (p0)
REVERT: C  322 ASP cc_start: 0.8560 (m-30) cc_final: 0.8204 (p0)
REVERT: D  134 LEU cc_start: 0.8762 (mt) cc_final: 0.8459 (tt)
REVERT: B  316 ARG cc_start: 0.8340 (mmm-85) cc_final: 0.8131 (mtp85)
REVERT: B  347 HIS cc_start: 0.8636 (OUTLIER) cc_final: 0.8320 (t70)
  outliers start: 4
  outliers final: 3
  residues processed: 44
  average time/residue: 1.3255
  time to fit residues: 62.5260
Evaluate side-chains
  45 residues out of total 905 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 41
  time to evaluate  : 1.012 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  267 THR
Chi-restraints excluded: chain A residue  321 THR
Chi-restraints excluded: chain B residue  267 THR
Chi-restraints excluded: chain B residue  347 HIS
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 95
   random chunks:
   chunk 78 optimal weight:    1.9990
   chunk 21 optimal weight:    1.9990
   chunk 90 optimal weight:    0.5980
   chunk 4 optimal weight:    2.9990
   chunk 23 optimal weight:    9.9990
   chunk 64 optimal weight:    3.9990
   chunk 89 optimal weight:    0.8980
   chunk 71 optimal weight:    0.7980
   chunk 88 optimal weight:    0.9980
   chunk 76 optimal weight:    2.9990
   chunk 18 optimal weight:    0.9980
   overall best weight:    0.8580

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

Flipped N/Q/H residues before XYZ refinement:
C 137 GLN
C 177 GLN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3482 r_free = 0.3482 target = 0.093566 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 45)----------------|
| r_work = 0.2919 r_free = 0.2919 target = 0.062060 restraints weight = 15435.498|
|-----------------------------------------------------------------------------|
r_work (start): 0.2897 rms_B_bonded: 2.91
r_work: 0.2756 rms_B_bonded: 3.68 restraints_weight: 0.5000
r_work (final): 0.2756
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8596
moved from start:          0.2171

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.032   8025  Z= 0.140
  Angle     :  0.452   9.422  10891  Z= 0.238
  Chirality :  0.040   0.137   1299
  Planarity :  0.003   0.033   1363
  Dihedral  :  3.441  14.781   1030
  Min Nonbonded Distance : 2.622

Molprobity Statistics.
  All-atom Clashscore : 2.46
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.87 %
    Favored  : 98.13 %
  Rotamer:
    Outliers :  0.55 %
    Allowed  :  9.62 %
    Favored  : 89.82 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  2.42 (0.28), residues: 964
  helix:  2.70 (0.21), residues: 619
  sheet:  1.25 (0.81), residues: 56
  loop : -0.88 (0.36), residues: 289

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.005   0.001   TRP A 207 
 HIS   0.002   0.000   HIS B 286 
 PHE   0.017   0.001   PHE D 368 
 TYR   0.022   0.001   TYR C 315 
 ARG   0.003   0.000   ARG B 316 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.05465 (  481)
  hydrogen bonds       : angle       3.45369 ( 1419)
  covalent geometry    : bond        0.00335 ( 8025)
  covalent geometry    : angle       0.45159 (10891)

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

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

  1928 Ramachandran restraints generated.
    964 Oldfield, 0 Emsley, 964 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1928 Ramachandran restraints generated.
    964 Oldfield, 0 Emsley, 964 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  47 residues out of total 905 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 42
  time to evaluate  : 0.931 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  322 ASP cc_start: 0.8625 (m-30) cc_final: 0.7890 (p0)
REVERT: C  322 ASP cc_start: 0.8522 (m-30) cc_final: 0.8183 (p0)
REVERT: D  134 LEU cc_start: 0.8737 (mt) cc_final: 0.8433 (tt)
REVERT: B  316 ARG cc_start: 0.8246 (mmm-85) cc_final: 0.7858 (tpt90)
REVERT: B  347 HIS cc_start: 0.8606 (OUTLIER) cc_final: 0.8289 (t70)
  outliers start: 5
  outliers final: 3
  residues processed: 45
  average time/residue: 1.3339
  time to fit residues: 64.5117
Evaluate side-chains
  46 residues out of total 905 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 42
  time to evaluate  : 0.950 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  267 THR
Chi-restraints excluded: chain A residue  321 THR
Chi-restraints excluded: chain B residue  267 THR
Chi-restraints excluded: chain B residue  347 HIS
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 95
   random chunks:
   chunk 49 optimal weight:    3.9990
   chunk 62 optimal weight:    1.9990
   chunk 22 optimal weight:    0.5980
   chunk 42 optimal weight:    2.9990
   chunk 6 optimal weight:    0.6980
   chunk 12 optimal weight:    1.9990
   chunk 41 optimal weight:    1.9990
   chunk 2 optimal weight:    1.9990
   chunk 92 optimal weight:    1.9990
   chunk 54 optimal weight:    1.9990
   chunk 66 optimal weight:    2.9990
   overall best weight:    1.4586

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

Flipped N/Q/H residues before XYZ refinement:
C 177 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3451 r_free = 0.3451 target = 0.091591 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 44)----------------|
| r_work = 0.2874 r_free = 0.2874 target = 0.059962 restraints weight = 15665.883|
|-----------------------------------------------------------------------------|
r_work (start): 0.2852 rms_B_bonded: 2.94
r_work: 0.2709 rms_B_bonded: 3.67 restraints_weight: 0.5000
r_work (final): 0.2709
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8633
moved from start:          0.2253

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.044   8025  Z= 0.213
  Angle     :  0.511   9.754  10891  Z= 0.270
  Chirality :  0.042   0.155   1299
  Planarity :  0.003   0.036   1363
  Dihedral  :  3.627  16.412   1030
  Min Nonbonded Distance : 2.449

Molprobity Statistics.
  All-atom Clashscore : 2.65
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.28 %
    Favored  : 97.72 %
  Rotamer:
    Outliers :  0.44 %
    Allowed  :  9.62 %
    Favored  : 89.93 %
  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:  2.16 (0.28), residues: 964
  helix:  2.51 (0.21), residues: 618
  sheet:  1.14 (0.80), residues: 56
  loop : -0.97 (0.35), residues: 290

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.008   0.001   TRP A 194 
 HIS   0.002   0.001   HIS B 286 
 PHE   0.020   0.002   PHE D 368 
 TYR   0.016   0.001   TYR B 307 
 ARG   0.003   0.000   ARG B 316 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.06667 (  481)
  hydrogen bonds       : angle       3.71345 ( 1419)
  covalent geometry    : bond        0.00531 ( 8025)
  covalent geometry    : angle       0.51082 (10891)
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 4621.06 seconds
wall clock time: 79 minutes 52.79 seconds (4792.79 seconds total)