Starting phenix.real_space_refine
on Wed Feb 12 14:51:22 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/7v9l_31824/02_2025/7v9l_31824.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/7v9l_31824/02_2025/7v9l_31824.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=2.6
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/cci-nas-00/data/ceres_data/7v9l_31824/02_2025/7v9l_31824.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/7v9l_31824/02_2025/7v9l_31824.map"
    model {
      file = "/net/cci-nas-00/data/ceres_data/7v9l_31824/02_2025/7v9l_31824.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/7v9l_31824/02_2025/7v9l_31824.cif"
  }
  resolution = 2.6
  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=   0.001 sd=   0.022
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      45      5.16       5
     C    5108      2.51       5
     N    1404      2.21       5
     O    1490      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 22 residue(s): 0.02s

  Monomer Library directory:
    "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib"
  Total number of atoms: 8047
  Number of models: 1
  Model: ""
    Number of chains: 5
    Chain: "A"
      Number of atoms: 1964
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 237, 1964
          Classifications: {'peptide': 237}
          Link IDs: {'PTRANS': 6, 'TRANS': 230}
          Chain breaks: 1
    Chain: "R"
      Number of atoms: 2064
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 257, 2064
          Classifications: {'peptide': 257}
          Link IDs: {'PTRANS': 8, 'TRANS': 248}
          Chain breaks: 2
    Chain: "Y"
      Number of atoms: 445
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 58, 445
          Classifications: {'peptide': 58}
          Link IDs: {'PTRANS': 4, 'TRANS': 53}
    Chain: "N"
      Number of atoms: 961
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 126, 961
          Classifications: {'peptide': 126}
          Link IDs: {'PTRANS': 5, 'TRANS': 120}
    Chain: "B"
      Number of atoms: 2613
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 341, 2613
          Classifications: {'peptide': 341}
          Incomplete info: {'truncation_to_alanine': 1}
          Link IDs: {'PTRANS': 5, 'TRANS': 335}
          Unresolved non-hydrogen bonds: 3
          Unresolved non-hydrogen angles: 4
          Unresolved non-hydrogen dihedrals: 2
          Planarities with less than four sites: {'ASP:plan': 1}
          Unresolved non-hydrogen planarities: 3
  Time building chain proxies: 4.85, per 1000 atoms: 0.60
  Number of scatterers: 8047
  At special positions: 0
  Unit cell: (97.185, 96.14, 118.085, 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      45     16.00
     O    1490      8.00
     N    1404      7.00
     C    5108      6.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=1, symmetry=0
    Simple disulfide: pdb=" SG  CYS R 138 " - pdb=" SG  CYS R 208 " distance=2.04

  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: 1.92
  Conformation dependent library (CDL) restraints added in 1.1 seconds
  

  2006 Ramachandran restraints generated.
    1003 Oldfield, 0 Emsley, 1003 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  1912

  Finding SS restraints...
    Secondary structure from input PDB file:
      27 helices and 10 sheets defined
      42.8% alpha, 20.3% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 0.92
  Creating SS restraints...
    Processing helix  chain 'A' and resid 6 through 39
    Processing helix  chain 'A' and resid 52 through 64
    Processing helix  chain 'A' and resid 233 through 241
      removed outlier: 4.301A  pdb=" N   ASP A 240 " --> pdb=" O   CYS A 237 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 265 through 279
      removed outlier: 3.864A  pdb=" N   ALA A 269 " --> pdb=" O   ARG A 265 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 293 through 304
    Processing helix  chain 'A' and resid 307 through 311
    Processing helix  chain 'A' and resid 312 through 317
    Processing helix  chain 'A' and resid 331 through 353
      removed outlier: 3.988A  pdb=" N   SER A 352 " --> pdb=" O   ILE A 348 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 369 through 391
      removed outlier: 4.658A  pdb=" N   ARG A 373 " --> pdb=" O   THR A 369 " (cutoff:3.500A)
    Processing helix  chain 'R' and resid 63 through 90
    Processing helix  chain 'R' and resid 91 through 94
    Processing helix  chain 'R' and resid 95 through 125
    Processing helix  chain 'R' and resid 134 through 169
      removed outlier: 3.679A  pdb=" N   CYS R 138 " --> pdb=" O   SER R 134 " (cutoff:3.500A)
    Processing helix  chain 'R' and resid 174 through 201
      removed outlier: 3.566A  pdb=" N   PHE R 178 " --> pdb=" O   SER R 174 " (cutoff:3.500A)
      removed outlier: 3.962A  pdb=" N   TRP R 179 " --> pdb=" O   ARG R 175 " (cutoff:3.500A)
      removed outlier: 3.628A  pdb=" N   TRP R 180 " --> pdb=" O   ARG R 176 " (cutoff:3.500A)
      Proline residue:  R 189  - end of helix
    Processing helix  chain 'R' and resid 214 through 248
      removed outlier: 3.714A  pdb=" N   TRP R 219 " --> pdb=" O   SER R 215 " (cutoff:3.500A)
      removed outlier: 5.551A  pdb=" N   ILE R 220 " --> pdb=" O   PRO R 216 " (cutoff:3.500A)
      removed outlier: 4.691A  pdb=" N   ILE R 221 " --> pdb=" O   TYR R 217 " (cutoff:3.500A)
      Proline residue:  R 224  - end of helix
    Processing helix  chain 'R' and resid 257 through 275
      removed outlier: 3.677A  pdb=" N   TRP R 261 " --> pdb=" O   GLN R 257 " (cutoff:3.500A)
      Proline residue:  R 272  - end of helix
    Processing helix  chain 'R' and resid 276 through 282
      removed outlier: 3.516A  pdb=" N   ILE R 280 " --> pdb=" O   HIS R 277 " (cutoff:3.500A)
      removed outlier: 3.539A  pdb=" N   ASN R 282 " --> pdb=" O   ILE R 279 " (cutoff:3.500A)
    Processing helix  chain 'R' and resid 289 through 298
      Proline residue:  R 295  - end of helix
    Processing helix  chain 'R' and resid 298 through 313
      removed outlier: 3.548A  pdb=" N   PHE R 303 " --> pdb=" O   GLY R 299 " (cutoff:3.500A)
      removed outlier: 4.134A  pdb=" N   GLY R 305 " --> pdb=" O   GLY R 301 " (cutoff:3.500A)
      removed outlier: 4.765A  pdb=" N   PHE R 306 " --> pdb=" O   SER R 302 " (cutoff:3.500A)
    Processing helix  chain 'R' and resid 316 through 327
    Processing helix  chain 'Y' and resid 7 through 24
    Processing helix  chain 'Y' and resid 29 through 45
    Processing helix  chain 'Y' and resid 46 through 48
      No H-bonds generated for 'chain 'Y' and resid 46 through 48'
    Processing helix  chain 'N' and resid 28 through 32
    Processing helix  chain 'N' and resid 87 through 91
    Processing helix  chain 'B' and resid 4 through 26
    Processing helix  chain 'B' and resid 29 through 34
    Processing sheet with id=AA1, first strand: chain 'A' and resid 208 through 214
      removed outlier: 3.844A  pdb=" N   ALA A 243 " --> pdb=" O   ARG A  42 " (cutoff:3.500A)
      removed outlier: 6.366A  pdb=" N   ILE A 244 " --> pdb=" O   ILE A 288 " (cutoff:3.500A)
      removed outlier: 6.833A  pdb=" N   PHE A 290 " --> pdb=" O   ILE A 244 " (cutoff:3.500A)
      removed outlier: 6.309A  pdb=" N   PHE A 246 " --> pdb=" O   PHE A 290 " (cutoff:3.500A)
      removed outlier: 6.529A  pdb=" N   ASN A 292 " --> pdb=" O   PHE A 246 " (cutoff:3.500A)
      removed outlier: 5.971A  pdb=" N   VAL A 248 " --> pdb=" O   ASN A 292 " (cutoff:3.500A)
      removed outlier: 7.080A  pdb=" N   VAL A 287 " --> pdb=" O   TYR A 360 " (cutoff:3.500A)
      removed outlier: 7.489A  pdb=" N   HIS A 362 " --> pdb=" O   VAL A 287 " (cutoff:3.500A)
      removed outlier: 6.379A  pdb=" N   LEU A 289 " --> pdb=" O   HIS A 362 " (cutoff:3.500A)
    Processing sheet with id=AA2, first strand: chain 'N' and resid 3 through 7
    Processing sheet with id=AA3, first strand: chain 'N' and resid 58 through 60
      removed outlier: 6.521A  pdb=" N   TRP N  36 " --> pdb=" O   VAL N  48 " (cutoff:3.500A)
      removed outlier: 4.443A  pdb=" N   ASP N  50 " --> pdb=" O   MET N  34 " (cutoff:3.500A)
      removed outlier: 6.665A  pdb=" N   MET N  34 " --> pdb=" O   ASP N  50 " (cutoff:3.500A)
    Processing sheet with id=AA4, first strand: chain 'B' and resid 46 through 51
      removed outlier: 5.436A  pdb=" N   THR B  47 " --> pdb=" O   ASN B 340 " (cutoff:3.500A)
      removed outlier: 6.772A  pdb=" N   ASN B 340 " --> pdb=" O   THR B  47 " (cutoff:3.500A)
    Processing sheet with id=AA5, first strand: chain 'B' and resid 58 through 63
      removed outlier: 6.743A  pdb=" N   ALA B  73 " --> pdb=" O   TYR B  59 " (cutoff:3.500A)
      removed outlier: 4.579A  pdb=" N   MET B  61 " --> pdb=" O   VAL B  71 " (cutoff:3.500A)
      removed outlier: 6.839A  pdb=" N   VAL B  71 " --> pdb=" O   MET B  61 " (cutoff:3.500A)
      removed outlier: 5.009A  pdb=" N   TRP B  63 " --> pdb=" O   LEU B  69 " (cutoff:3.500A)
      removed outlier: 7.322A  pdb=" N   LEU B  69 " --> pdb=" O   TRP B  63 " (cutoff:3.500A)
      removed outlier: 3.696A  pdb=" N   LYS B  78 " --> pdb=" O   SER B  74 " (cutoff:3.500A)
      removed outlier: 6.102A  pdb=" N   LEU B  79 " --> pdb=" O   ALA B  92 " (cutoff:3.500A)
      removed outlier: 4.223A  pdb=" N   ALA B  92 " --> pdb=" O   LEU B  79 " (cutoff:3.500A)
      removed outlier: 6.529A  pdb=" N   ILE B  81 " --> pdb=" O   VAL B  90 " (cutoff:3.500A)
    Processing sheet with id=AA6, first strand: chain 'B' and resid 100 through 105
      removed outlier: 6.704A  pdb=" N   GLY B 115 " --> pdb=" O   MET B 101 " (cutoff:3.500A)
      removed outlier: 4.355A  pdb=" N   CYS B 103 " --> pdb=" O   ALA B 113 " (cutoff:3.500A)
      removed outlier: 6.441A  pdb=" N   ALA B 113 " --> pdb=" O   CYS B 103 " (cutoff:3.500A)
      removed outlier: 4.919A  pdb=" N   TYR B 105 " --> pdb=" O   TYR B 111 " (cutoff:3.500A)
      removed outlier: 7.138A  pdb=" N   TYR B 111 " --> pdb=" O   TYR B 105 " (cutoff:3.500A)
      removed outlier: 6.093A  pdb=" N   CYS B 121 " --> pdb=" O   GLU B 138 " (cutoff:3.500A)
      removed outlier: 4.540A  pdb=" N   GLU B 138 " --> pdb=" O   CYS B 121 " (cutoff:3.500A)
      removed outlier: 6.697A  pdb=" N   ILE B 123 " --> pdb=" O   SER B 136 " (cutoff:3.500A)
      removed outlier: 3.701A  pdb=" N   ARG B 134 " --> pdb=" O   ASN B 125 " (cutoff:3.500A)
    Processing sheet with id=AA7, first strand: chain 'B' and resid 146 through 151
      removed outlier: 3.575A  pdb=" N   CYS B 148 " --> pdb=" O   SER B 160 " (cutoff:3.500A)
      removed outlier: 6.400A  pdb=" N   ASP B 170 " --> pdb=" O   GLN B 176 " (cutoff:3.500A)
      removed outlier: 6.035A  pdb=" N   GLN B 176 " --> pdb=" O   ASP B 170 " (cutoff:3.500A)
    Processing sheet with id=AA8, first strand: chain 'B' and resid 187 through 192
      removed outlier: 6.763A  pdb=" N   GLY B 202 " --> pdb=" O   MET B 188 " (cutoff:3.500A)
      removed outlier: 4.514A  pdb=" N   LEU B 190 " --> pdb=" O   VAL B 200 " (cutoff:3.500A)
      removed outlier: 6.843A  pdb=" N   VAL B 200 " --> pdb=" O   LEU B 190 " (cutoff:3.500A)
      removed outlier: 5.067A  pdb=" N   LEU B 192 " --> pdb=" O   LEU B 198 " (cutoff:3.500A)
      removed outlier: 7.334A  pdb=" N   LEU B 198 " --> pdb=" O   LEU B 192 " (cutoff:3.500A)
      removed outlier: 3.742A  pdb=" N   GLN B 220 " --> pdb=" O   LEU B 210 " (cutoff:3.500A)
      removed outlier: 6.893A  pdb=" N   ASP B 212 " --> pdb=" O   CYS B 218 " (cutoff:3.500A)
      removed outlier: 6.488A  pdb=" N   CYS B 218 " --> pdb=" O   ASP B 212 " (cutoff:3.500A)
    Processing sheet with id=AA9, first strand: chain 'B' and resid 231 through 234
      removed outlier: 6.435A  pdb=" N   ASP B 254 " --> pdb=" O   GLU B 260 " (cutoff:3.500A)
      removed outlier: 6.043A  pdb=" N   GLU B 260 " --> pdb=" O   ASP B 254 " (cutoff:3.500A)
    Processing sheet with id=AB1, first strand: chain 'B' and resid 273 through 278
      removed outlier: 6.314A  pdb=" N   GLY B 288 " --> pdb=" O   THR B 274 " (cutoff:3.500A)
      removed outlier: 4.148A  pdb=" N   VAL B 276 " --> pdb=" O   LEU B 286 " (cutoff:3.500A)
      removed outlier: 6.593A  pdb=" N   LEU B 286 " --> pdb=" O   VAL B 276 " (cutoff:3.500A)
      removed outlier: 4.325A  pdb=" N   PHE B 278 " --> pdb=" O   LEU B 284 " (cutoff:3.500A)
      removed outlier: 6.840A  pdb=" N   LEU B 284 " --> pdb=" O   PHE B 278 " (cutoff:3.500A)
      removed outlier: 6.199A  pdb=" N   ASP B 298 " --> pdb=" O   ARG B 304 " (cutoff:3.500A)
      removed outlier: 6.363A  pdb=" N   ARG B 304 " --> pdb=" O   ASP B 298 " (cutoff:3.500A)

    423 hydrogen bonds defined for protein.
    1176 hydrogen bond angles defined for protein.
    Restraints generated for nucleic acids:
      0 hydrogen bonds
      0 hydrogen bond angles
      0 basepair planarities
      0 basepair parallelities
      0 stacking parallelities
  Total time for adding SS restraints: 2.52

  Time building geometry restraints manager: 2.26 seconds

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

  Histogram of bond lengths:
        1.22 -     1.34: 2634
        1.34 -     1.46: 1884
        1.46 -     1.58: 3640
        1.58 -     1.70: 0
        1.70 -     1.82: 61
  Bond restraints: 8219
  Sorted by residual:
  bond pdb=" CG1 ILE B  43 "
       pdb=" CD1 ILE B  43 "
    ideal  model  delta    sigma   weight residual
    1.513  1.459  0.054 3.90e-02 6.57e+02 1.92e+00
  bond pdb=" C   SER R 134 "
       pdb=" N   THR R 135 "
    ideal  model  delta    sigma   weight residual
    1.335  1.319  0.016 1.38e-02 5.25e+03 1.39e+00
  bond pdb=" CG1 ILE B 273 "
       pdb=" CD1 ILE B 273 "
    ideal  model  delta    sigma   weight residual
    1.513  1.468  0.045 3.90e-02 6.57e+02 1.32e+00
  bond pdb=" CB  MET B  61 "
       pdb=" CG  MET B  61 "
    ideal  model  delta    sigma   weight residual
    1.520  1.486  0.034 3.00e-02 1.11e+03 1.26e+00
  bond pdb=" CG  ASP B 163 "
       pdb=" OD1 ASP B 163 "
    ideal  model  delta    sigma   weight residual
    1.249  1.229  0.020 1.90e-02 2.77e+03 1.07e+00
  ... (remaining 8214 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     1.75: 10809
        1.75 -     3.50: 291
        3.50 -     5.25: 33
        5.25 -     7.01: 2
        7.01 -     8.76: 2
  Bond angle restraints: 11137
  Sorted by residual:
  angle pdb=" CA  TYR R  69 "
        pdb=" CB  TYR R  69 "
        pdb=" CG  TYR R  69 "
      ideal   model   delta    sigma   weight residual
     113.90  120.49   -6.59 1.80e+00 3.09e-01 1.34e+01
  angle pdb=" CB  MET B  61 "
        pdb=" CG  MET B  61 "
        pdb=" SD  MET B  61 "
      ideal   model   delta    sigma   weight residual
     112.70  103.94    8.76 3.00e+00 1.11e-01 8.52e+00
  angle pdb=" C   PHE A 238 "
        pdb=" N   ASN A 239 "
        pdb=" CA  ASN A 239 "
      ideal   model   delta    sigma   weight residual
     120.38  124.51   -4.13 1.46e+00 4.69e-01 8.00e+00
  angle pdb=" CA  TRP A 234 "
        pdb=" CB  TRP A 234 "
        pdb=" CG  TRP A 234 "
      ideal   model   delta    sigma   weight residual
     113.60  118.80   -5.20 1.90e+00 2.77e-01 7.48e+00
  angle pdb=" CA  TRP R 155 "
        pdb=" CB  TRP R 155 "
        pdb=" CG  TRP R 155 "
      ideal   model   delta    sigma   weight residual
     113.60  108.41    5.19 1.90e+00 2.77e-01 7.46e+00
  ... (remaining 11132 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    17.89: 4487
       17.89 -    35.78: 315
       35.78 -    53.67: 42
       53.67 -    71.55: 9
       71.55 -    89.44: 9
  Dihedral angle restraints: 4862
    sinusoidal: 1907
      harmonic: 2955
  Sorted by residual:
  dihedral pdb=" CA  TYR A 253 "
           pdb=" C   TYR A 253 "
           pdb=" N   ARG A 265 "
           pdb=" CA  ARG A 265 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  152.04   27.96     0      5.00e+00 4.00e-02 3.13e+01
  dihedral pdb=" CA  ASP B 163 "
           pdb=" C   ASP B 163 "
           pdb=" N   THR B 164 "
           pdb=" CA  THR B 164 "
      ideal   model   delta  harmonic     sigma   weight residual
    -180.00 -152.04  -27.96     0      5.00e+00 4.00e-02 3.13e+01
  dihedral pdb=" CA  MET B  61 "
           pdb=" C   MET B  61 "
           pdb=" N   HIS B  62 "
           pdb=" CA  HIS B  62 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  152.38   27.62     0      5.00e+00 4.00e-02 3.05e+01
  ... (remaining 4859 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.039: 773
       0.039 -    0.078: 342
       0.078 -    0.116: 113
       0.116 -    0.155: 19
       0.155 -    0.194: 5
  Chirality restraints: 1252
  Sorted by residual:
  chirality pdb=" CA  TRP R 155 "
            pdb=" N   TRP R 155 "
            pdb=" C   TRP R 155 "
            pdb=" CB  TRP R 155 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.32    0.19 2.00e-01 2.50e+01 9.41e-01
  chirality pdb=" CA  THR A 284 "
            pdb=" N   THR A 284 "
            pdb=" C   THR A 284 "
            pdb=" CB  THR A 284 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.53    2.36    0.16 2.00e-01 2.50e+01 6.68e-01
  chirality pdb=" CB  THR A 210 "
            pdb=" CA  THR A 210 "
            pdb=" OG1 THR A 210 "
            pdb=" CG2 THR A 210 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.55    2.39    0.16 2.00e-01 2.50e+01 6.63e-01
  ... (remaining 1249 not shown)

  Planarity restraints: 1416
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG B 314 "   -0.125 9.50e-02 1.11e+02   7.28e-02 2.87e+01
        pdb=" NE  ARG B 314 "    0.038 2.00e-02 2.50e+03
        pdb=" CZ  ARG B 314 "   -0.088 2.00e-02 2.50e+03
        pdb=" NH1 ARG B 314 "    0.031 2.00e-02 2.50e+03
        pdb=" NH2 ARG B 314 "    0.025 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG A 342 "    0.089 9.50e-02 1.11e+02   5.29e-02 1.61e+01
        pdb=" NE  ARG A 342 "   -0.028 2.00e-02 2.50e+03
        pdb=" CZ  ARG A 342 "    0.066 2.00e-02 2.50e+03
        pdb=" NH1 ARG A 342 "   -0.023 2.00e-02 2.50e+03
        pdb=" NH2 ARG A 342 "   -0.019 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CD  ARG B  49 "   -0.084 9.50e-02 1.11e+02   4.87e-02 1.29e+01
        pdb=" NE  ARG B  49 "    0.025 2.00e-02 2.50e+03
        pdb=" CZ  ARG B  49 "   -0.059 2.00e-02 2.50e+03
        pdb=" NH1 ARG B  49 "    0.021 2.00e-02 2.50e+03
        pdb=" NH2 ARG B  49 "    0.017 2.00e-02 2.50e+03
  ... (remaining 1413 not shown)

  Histogram of nonbonded interaction distances:
        2.12 -     2.68: 137
        2.68 -     3.23: 8196
        3.23 -     3.79: 13368
        3.79 -     4.34: 18670
        4.34 -     4.90: 30293
  Nonbonded interactions: 70664
  Sorted by model distance:
  nonbonded pdb=" NH1 ARG A 228 "
            pdb=" OD1 ASP B 186 "
     model   vdw
     2.120 3.120
  nonbonded pdb=" OH  TYR N 117 "
            pdb=" OD1 ASP B 228 "
     model   vdw
     2.191 3.040
  nonbonded pdb=" NH1 ARG B  22 "
            pdb=" O   ASP B 258 "
     model   vdw
     2.276 3.120
  nonbonded pdb=" O   PHE R 269 "
            pdb=" OH  TYR R 312 "
     model   vdw
     2.295 3.040
  nonbonded pdb=" OH  TYR A 318 "
            pdb=" OD2 ASP A 343 "
     model   vdw
     2.295 3.040
  ... (remaining 70659 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:             0.460
  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:          0.260
  Check model and map are aligned:         0.060
  Set scattering table:                    0.070
  Process input model:                     21.410
  Find NCS groups from input model:        0.120
  Set up NCS constraints:                  0.040
  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:11.160
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   33.590
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.6599
moved from start:          0.0000

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.054   8219  Z= 0.284
  Angle     :  0.691   8.757  11137  Z= 0.409
  Chirality :  0.047   0.194   1252
  Planarity :  0.007   0.073   1416
  Dihedral  : 13.080  89.442   2947
  Min Nonbonded Distance : 2.120

Molprobity Statistics.
  All-atom Clashscore : 3.88
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.79 %
    Favored  : 96.21 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  2.18 %
    Favored  : 97.82 %
  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:  0.00 (0.26), residues: 1003
  helix:  0.49 (0.24), residues: 359
  sheet:  0.03 (0.35), residues: 207
  loop : -0.27 (0.31), residues: 437

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.036   0.003   TRP R 155 
 HIS   0.004   0.001   HIS A 357 
 PHE   0.026   0.002   PHE R 236 
 TYR   0.034   0.005   TYR R  69 
 ARG   0.090   0.009   ARG B 314 

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

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

  2006 Ramachandran restraints generated.
    1003 Oldfield, 0 Emsley, 1003 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2006 Ramachandran restraints generated.
    1003 Oldfield, 0 Emsley, 1003 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  202 residues out of total 872 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 202
  time to evaluate  : 1.100 
Fit side-chains
   revert: symmetry clash
REVERT: A   33 ASP cc_start: 0.6753 (m-30) cc_final: 0.6514 (m-30)
REVERT: A   53 LYS cc_start: 0.7122 (pttm) cc_final: 0.6845 (pttp)
REVERT: A  209 GLU cc_start: 0.6978 (tt0) cc_final: 0.6730 (tt0)
REVERT: A  223 ASP cc_start: 0.7041 (t0) cc_final: 0.6647 (t0)
REVERT: A  228 ARG cc_start: 0.7614 (mtp-110) cc_final: 0.7305 (mtp-110)
REVERT: A  229 ASP cc_start: 0.7191 (t0) cc_final: 0.6814 (t0)
REVERT: A  285 ILE cc_start: 0.8190 (mt) cc_final: 0.7959 (mp)
REVERT: A  356 ARG cc_start: 0.6684 (mmm-85) cc_final: 0.6482 (mmm-85)
REVERT: A  374 ARG cc_start: 0.6872 (mtt180) cc_final: 0.6584 (mtt-85)
REVERT: A  378 ASP cc_start: 0.6555 (p0) cc_final: 0.6235 (p0)
REVERT: A  381 ASP cc_start: 0.7418 (t70) cc_final: 0.7068 (t70)
REVERT: N   19 ARG cc_start: 0.7379 (ttm170) cc_final: 0.7060 (ttt-90)
REVERT: N   31 ASN cc_start: 0.7444 (m110) cc_final: 0.7139 (m110)
REVERT: B   27 ASP cc_start: 0.7135 (t0) cc_final: 0.6832 (m-30)
REVERT: B   46 ARG cc_start: 0.6951 (mtp180) cc_final: 0.6554 (mtp180)
REVERT: B   96 ARG cc_start: 0.6656 (mtm110) cc_final: 0.6182 (mtm110)
REVERT: B  101 MET cc_start: 0.8334 (mtp) cc_final: 0.8115 (mtm)
REVERT: B  179 THR cc_start: 0.7926 (t) cc_final: 0.7576 (m)
REVERT: B  181 THR cc_start: 0.7436 (p) cc_final: 0.6999 (m)
REVERT: B  186 ASP cc_start: 0.6956 (m-30) cc_final: 0.6580 (m-30)
REVERT: B  197 ARG cc_start: 0.6550 (ttt180) cc_final: 0.6323 (ttt180)
REVERT: B  214 ARG cc_start: 0.6737 (mtt180) cc_final: 0.6487 (mtt180)
REVERT: B  230 ASN cc_start: 0.8166 (m-40) cc_final: 0.7617 (m110)
REVERT: B  246 ASP cc_start: 0.7074 (m-30) cc_final: 0.6469 (m-30)
REVERT: B  251 ARG cc_start: 0.8051 (mtt90) cc_final: 0.7774 (mtt180)
REVERT: B  254 ASP cc_start: 0.6176 (t70) cc_final: 0.5827 (t70)
REVERT: B  258 ASP cc_start: 0.6629 (t0) cc_final: 0.6353 (m-30)
REVERT: B  268 ASN cc_start: 0.7541 (m-40) cc_final: 0.7304 (m-40)
REVERT: B  295 ASN cc_start: 0.8461 (m-40) cc_final: 0.8241 (m-40)
REVERT: B  314 ARG cc_start: 0.7673 (ttt180) cc_final: 0.7220 (ttm170)
REVERT: B  322 ASP cc_start: 0.7603 (m-30) cc_final: 0.7337 (m-30)
  outliers start: 0
  outliers final: 1
  residues processed: 202
  average time/residue: 1.2860
  time to fit residues: 274.4132
Evaluate side-chains
  176 residues out of total 872 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 1
    poor density    : 175
  time to evaluate  : 0.907 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain R residue  191 LEU
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 99
   random chunks:
   chunk 83 optimal weight:    3.9990
   chunk 75 optimal weight:    0.4980
   chunk 41 optimal weight:    0.6980
   chunk 25 optimal weight:    0.8980
   chunk 50 optimal weight:    0.8980
   chunk 40 optimal weight:    0.6980
   chunk 77 optimal weight:    1.9990
   chunk 30 optimal weight:    1.9990
   chunk 47 optimal weight:    0.9980
   chunk 57 optimal weight:    0.9990
   chunk 89 optimal weight:    0.5980
   overall best weight:    0.6780

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

Flipped N/Q/H residues before XYZ refinement:
A 267 GLN
A 271 ASN
B 125 ASN
B 239 ASN

Total number of N/Q/H flips: 4

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3981 r_free = 0.3981 target = 0.151660 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 42)----------------|
| r_work = 0.3747 r_free = 0.3747 target = 0.132804 restraints weight = 10288.647|
|-----------------------------------------------------------------------------|
r_work (start): 0.3747 rms_B_bonded: 1.78
r_work: 0.3636 rms_B_bonded: 2.33 restraints_weight: 0.5000
r_work: 0.3477 rms_B_bonded: 4.06 restraints_weight: 0.2500
r_work (final): 0.3477
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7565
moved from start:          0.1361

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.033   8219  Z= 0.259
  Angle     :  0.593   5.925  11137  Z= 0.324
  Chirality :  0.044   0.150   1252
  Planarity :  0.004   0.042   1416
  Dihedral  :  5.448  25.199   1109
  Min Nonbonded Distance : 2.521

Molprobity Statistics.
  All-atom Clashscore : 5.25
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.60 %
    Favored  : 98.40 %
  Rotamer:
    Outliers :  2.07 %
    Allowed  :  8.73 %
    Favored  : 89.21 %
  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:  0.94 (0.26), residues: 1003
  helix:  1.77 (0.26), residues: 362
  sheet: -0.07 (0.33), residues: 205
  loop :  0.11 (0.32), residues: 436

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.023   0.002   TRP R 155 
 HIS   0.004   0.001   HIS A 357 
 PHE   0.022   0.002   PHE R 306 
 TYR   0.030   0.002   TYR R  69 
 ARG   0.007   0.001   ARG A 347 

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

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

  2006 Ramachandran restraints generated.
    1003 Oldfield, 0 Emsley, 1003 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2006 Ramachandran restraints generated.
    1003 Oldfield, 0 Emsley, 1003 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  211 residues out of total 872 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 18
    poor density    : 193
  time to evaluate  : 0.930 
Fit side-chains
   revert: symmetry clash
REVERT: A   15 ARG cc_start: 0.8025 (ttt90) cc_final: 0.7731 (ttt90)
REVERT: A   33 ASP cc_start: 0.7434 (m-30) cc_final: 0.7220 (m-30)
REVERT: A  223 ASP cc_start: 0.7733 (t0) cc_final: 0.7375 (t0)
REVERT: A  229 ASP cc_start: 0.7613 (t0) cc_final: 0.7387 (t0)
REVERT: A  231 ARG cc_start: 0.8245 (ptp-170) cc_final: 0.7987 (mtm180)
REVERT: A  343 ASP cc_start: 0.7215 (m-30) cc_final: 0.6836 (m-30)
REVERT: A  381 ASP cc_start: 0.8055 (t70) cc_final: 0.7845 (t70)
REVERT: N   25 SER cc_start: 0.8302 (t) cc_final: 0.7880 (p)
REVERT: N   31 ASN cc_start: 0.8116 (m110) cc_final: 0.7859 (m110)
REVERT: N  117 TYR cc_start: 0.8531 (m-80) cc_final: 0.8127 (m-80)
REVERT: B   52 ARG cc_start: 0.8784 (OUTLIER) cc_final: 0.8336 (ptm160)
REVERT: B  179 THR cc_start: 0.8189 (t) cc_final: 0.7905 (m)
REVERT: B  230 ASN cc_start: 0.8455 (m-40) cc_final: 0.8184 (m110)
REVERT: B  237 ASN cc_start: 0.7354 (t0) cc_final: 0.7132 (t0)
REVERT: B  243 THR cc_start: 0.8173 (p) cc_final: 0.7793 (p)
REVERT: B  246 ASP cc_start: 0.7693 (m-30) cc_final: 0.7462 (m-30)
REVERT: B  290 ASP cc_start: 0.7947 (m-30) cc_final: 0.7711 (m-30)
  outliers start: 18
  outliers final: 8
  residues processed: 196
  average time/residue: 1.2791
  time to fit residues: 265.0856
Evaluate side-chains
  191 residues out of total 872 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 9
    poor density    : 182
  time to evaluate  : 0.963 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  217 VAL
Chi-restraints excluded: chain R residue  227 LEU
Chi-restraints excluded: chain R residue  228 SER
Chi-restraints excluded: chain N residue   17 SER
Chi-restraints excluded: chain B residue   52 ARG
Chi-restraints excluded: chain B residue  118 ASP
Chi-restraints excluded: chain B residue  228 ASP
Chi-restraints excluded: chain B residue  234 PHE
Chi-restraints excluded: chain B residue  294 CYS
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 99
   random chunks:
   chunk 40 optimal weight:    0.5980
   chunk 62 optimal weight:    0.5980
   chunk 72 optimal weight:    1.9990
   chunk 66 optimal weight:    1.9990
   chunk 32 optimal weight:    0.9980
   chunk 94 optimal weight:    2.9990
   chunk 0 optimal weight:   10.0000
   chunk 97 optimal weight:    3.9990
   chunk 36 optimal weight:    0.8980
   chunk 27 optimal weight:    0.7980
   chunk 67 optimal weight:    4.9990
   overall best weight:    0.7780

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

Flipped N/Q/H residues before XYZ refinement:
A 267 GLN
N  35 ASN
B 239 ASN
B 268 ASN

Total number of N/Q/H flips: 4

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3976 r_free = 0.3976 target = 0.151512 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 35)----------------|
| r_work = 0.3735 r_free = 0.3735 target = 0.132240 restraints weight = 10457.539|
|-----------------------------------------------------------------------------|
r_work (start): 0.3740 rms_B_bonded: 1.84
r_work: 0.3629 rms_B_bonded: 2.35 restraints_weight: 0.5000
r_work: 0.3468 rms_B_bonded: 4.13 restraints_weight: 0.2500
r_work (final): 0.3468
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7578
moved from start:          0.1831

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.036   8219  Z= 0.283
  Angle     :  0.571   5.678  11137  Z= 0.307
  Chirality :  0.044   0.149   1252
  Planarity :  0.004   0.041   1416
  Dihedral  :  5.053  25.090   1107
  Min Nonbonded Distance : 2.500

Molprobity Statistics.
  All-atom Clashscore : 5.94
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.89 %
    Favored  : 98.11 %
  Rotamer:
    Outliers :  2.76 %
    Allowed  : 10.79 %
    Favored  : 86.45 %
  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:  0.98 (0.26), residues: 1003
  helix:  2.04 (0.26), residues: 366
  sheet: -0.32 (0.32), residues: 207
  loop :  0.05 (0.32), residues: 430

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.020   0.002   TRP B 297 
 HIS   0.004   0.001   HIS A 357 
 PHE   0.020   0.002   PHE A 212 
 TYR   0.027   0.002   TYR R  69 
 ARG   0.009   0.001   ARG A 347 

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

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

  2006 Ramachandran restraints generated.
    1003 Oldfield, 0 Emsley, 1003 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2006 Ramachandran restraints generated.
    1003 Oldfield, 0 Emsley, 1003 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  207 residues out of total 872 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 24
    poor density    : 183
  time to evaluate  : 0.894 
Fit side-chains
   revert: symmetry clash
REVERT: A   15 ARG cc_start: 0.8035 (ttt90) cc_final: 0.7752 (ttt90)
REVERT: A   53 LYS cc_start: 0.7838 (OUTLIER) cc_final: 0.7492 (pttp)
REVERT: A  223 ASP cc_start: 0.7668 (t0) cc_final: 0.7315 (t0)
REVERT: A  228 ARG cc_start: 0.8575 (mtp-110) cc_final: 0.8116 (mtp-110)
REVERT: A  229 ASP cc_start: 0.7544 (t0) cc_final: 0.7321 (t0)
REVERT: A  231 ARG cc_start: 0.8350 (ptp-170) cc_final: 0.8022 (mtm180)
REVERT: A  343 ASP cc_start: 0.7287 (m-30) cc_final: 0.6825 (m-30)
REVERT: A  356 ARG cc_start: 0.7620 (mmm-85) cc_final: 0.7397 (mmm-85)
REVERT: A  381 ASP cc_start: 0.8056 (t70) cc_final: 0.7849 (t70)
REVERT: R  178 PHE cc_start: 0.7553 (t80) cc_final: 0.7340 (t80)
REVERT: N   25 SER cc_start: 0.8286 (t) cc_final: 0.7893 (m)
REVERT: N   31 ASN cc_start: 0.8188 (m110) cc_final: 0.7918 (m110)
REVERT: B  101 MET cc_start: 0.8460 (mtm) cc_final: 0.8247 (mtp)
REVERT: B  146 LEU cc_start: 0.8371 (mm) cc_final: 0.8049 (tp)
REVERT: B  179 THR cc_start: 0.8131 (t) cc_final: 0.7868 (m)
REVERT: B  237 ASN cc_start: 0.7399 (t0) cc_final: 0.7111 (t0)
REVERT: B  239 ASN cc_start: 0.8441 (m110) cc_final: 0.8093 (m-40)
REVERT: B  243 THR cc_start: 0.8186 (p) cc_final: 0.7798 (p)
REVERT: B  254 ASP cc_start: 0.7484 (t70) cc_final: 0.7201 (t0)
  outliers start: 24
  outliers final: 11
  residues processed: 191
  average time/residue: 1.2771
  time to fit residues: 257.9735
Evaluate side-chains
  188 residues out of total 872 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 12
    poor density    : 176
  time to evaluate  : 0.899 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   53 LYS
Chi-restraints excluded: chain A residue  217 VAL
Chi-restraints excluded: chain A residue  270 LEU
Chi-restraints excluded: chain R residue  227 LEU
Chi-restraints excluded: chain R residue  228 SER
Chi-restraints excluded: chain N residue   83 MET
Chi-restraints excluded: chain B residue  118 ASP
Chi-restraints excluded: chain B residue  189 SER
Chi-restraints excluded: chain B residue  228 ASP
Chi-restraints excluded: chain B residue  234 PHE
Chi-restraints excluded: chain B residue  294 CYS
Chi-restraints excluded: chain B residue  327 VAL
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 99
   random chunks:
   chunk 42 optimal weight:    0.6980
   chunk 23 optimal weight:    1.9990
   chunk 3 optimal weight:    0.6980
   chunk 67 optimal weight:    6.9990
   chunk 96 optimal weight:    1.9990
   chunk 76 optimal weight:    0.8980
   chunk 78 optimal weight:    0.6980
   chunk 22 optimal weight:    0.8980
   chunk 85 optimal weight:    1.9990
   chunk 50 optimal weight:    3.9990
   chunk 1 optimal weight:    0.8980
   overall best weight:    0.7780

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

Flipped N/Q/H residues before XYZ refinement:
A 267 GLN
N  35 ASN
B 125 ASN
B 155 ASN
B 230 ASN
B 293 ASN
** B 295 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 6

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3976 r_free = 0.3976 target = 0.151186 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 35)----------------|
| r_work = 0.3733 r_free = 0.3733 target = 0.131716 restraints weight = 10341.484|
|-----------------------------------------------------------------------------|
r_work (start): 0.3740 rms_B_bonded: 1.85
r_work: 0.3628 rms_B_bonded: 2.38 restraints_weight: 0.5000
r_work: 0.3466 rms_B_bonded: 4.15 restraints_weight: 0.2500
r_work (final): 0.3466
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7582
moved from start:          0.2089

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.035   8219  Z= 0.276
  Angle     :  0.552   8.686  11137  Z= 0.296
  Chirality :  0.043   0.156   1252
  Planarity :  0.004   0.045   1416
  Dihedral  :  4.882  24.767   1107
  Min Nonbonded Distance : 2.470

Molprobity Statistics.
  All-atom Clashscore : 6.94
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.69 %
    Favored  : 98.31 %
  Rotamer:
    Outliers :  2.53 %
    Allowed  : 12.51 %
    Favored  : 84.96 %
  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:  0.94 (0.26), residues: 1003
  helix:  2.12 (0.26), residues: 366
  sheet: -0.35 (0.32), residues: 205
  loop : -0.11 (0.31), residues: 432

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.017   0.002   TRP A 234 
 HIS   0.004   0.001   HIS A 357 
 PHE   0.020   0.002   PHE A 212 
 TYR   0.023   0.002   TYR R  69 
 ARG   0.010   0.001   ARG A 347 

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

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

  2006 Ramachandran restraints generated.
    1003 Oldfield, 0 Emsley, 1003 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2006 Ramachandran restraints generated.
    1003 Oldfield, 0 Emsley, 1003 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  206 residues out of total 872 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 22
    poor density    : 184
  time to evaluate  : 0.831 
Fit side-chains
   revert: symmetry clash
REVERT: A   15 ARG cc_start: 0.8021 (ttt90) cc_final: 0.7750 (ttt90)
REVERT: A  223 ASP cc_start: 0.7639 (t0) cc_final: 0.7392 (t0)
REVERT: A  228 ARG cc_start: 0.8574 (mtp-110) cc_final: 0.8199 (mtp-110)
REVERT: A  229 ASP cc_start: 0.7503 (t0) cc_final: 0.7272 (t0)
REVERT: A  231 ARG cc_start: 0.8338 (ptp-170) cc_final: 0.7979 (mtm180)
REVERT: A  252 ASP cc_start: 0.6770 (t0) cc_final: 0.6434 (t0)
REVERT: A  299 GLU cc_start: 0.7649 (mt-10) cc_final: 0.7417 (mt-10)
REVERT: A  343 ASP cc_start: 0.7281 (m-30) cc_final: 0.6790 (m-30)
REVERT: A  356 ARG cc_start: 0.7631 (mmm-85) cc_final: 0.7379 (mmm-85)
REVERT: A  381 ASP cc_start: 0.8064 (t70) cc_final: 0.7852 (t70)
REVERT: R  178 PHE cc_start: 0.7549 (t80) cc_final: 0.7319 (t80)
REVERT: N   25 SER cc_start: 0.8263 (t) cc_final: 0.7894 (m)
REVERT: N   28 THR cc_start: 0.8035 (p) cc_final: 0.7750 (t)
REVERT: N   31 ASN cc_start: 0.8197 (m110) cc_final: 0.7704 (m110)
REVERT: B   45 MET cc_start: 0.8364 (OUTLIER) cc_final: 0.8104 (mtt)
REVERT: B  101 MET cc_start: 0.8488 (mtm) cc_final: 0.8259 (mtp)
REVERT: B  146 LEU cc_start: 0.8319 (mm) cc_final: 0.7993 (tp)
REVERT: B  150 ARG cc_start: 0.8625 (mmt180) cc_final: 0.8390 (mmt180)
REVERT: B  155 ASN cc_start: 0.7853 (t0) cc_final: 0.7459 (t160)
REVERT: B  179 THR cc_start: 0.8136 (t) cc_final: 0.7873 (m)
REVERT: B  237 ASN cc_start: 0.7392 (t0) cc_final: 0.7111 (t0)
REVERT: B  239 ASN cc_start: 0.8439 (m110) cc_final: 0.8061 (m-40)
REVERT: B  243 THR cc_start: 0.8186 (p) cc_final: 0.7801 (p)
REVERT: B  254 ASP cc_start: 0.7491 (t70) cc_final: 0.7206 (t0)
  outliers start: 22
  outliers final: 12
  residues processed: 193
  average time/residue: 1.3017
  time to fit residues: 265.7094
Evaluate side-chains
  192 residues out of total 872 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 13
    poor density    : 179
  time to evaluate  : 0.846 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  207 ILE
Chi-restraints excluded: chain A residue  217 VAL
Chi-restraints excluded: chain A residue  239 ASN
Chi-restraints excluded: chain A residue  270 LEU
Chi-restraints excluded: chain R residue  221 ILE
Chi-restraints excluded: chain R residue  227 LEU
Chi-restraints excluded: chain R residue  228 SER
Chi-restraints excluded: chain N residue   83 MET
Chi-restraints excluded: chain B residue   45 MET
Chi-restraints excluded: chain B residue  118 ASP
Chi-restraints excluded: chain B residue  189 SER
Chi-restraints excluded: chain B residue  234 PHE
Chi-restraints excluded: chain B residue  327 VAL
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 99
   random chunks:
   chunk 15 optimal weight:    0.6980
   chunk 61 optimal weight:    0.7980
   chunk 44 optimal weight:    9.9990
   chunk 57 optimal weight:    2.9990
   chunk 35 optimal weight:    0.5980
   chunk 39 optimal weight:    0.7980
   chunk 34 optimal weight:    0.7980
   chunk 21 optimal weight:    0.4980
   chunk 96 optimal weight:    0.7980
   chunk 4 optimal weight:    2.9990
   chunk 22 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:
B 293 ASN
B 295 ASN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3980 r_free = 0.3980 target = 0.151480 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 40)----------------|
| r_work = 0.3737 r_free = 0.3737 target = 0.132056 restraints weight = 10302.278|
|-----------------------------------------------------------------------------|
r_work (start): 0.3747 rms_B_bonded: 1.83
r_work: 0.3630 rms_B_bonded: 2.41 restraints_weight: 0.5000
r_work: 0.3465 rms_B_bonded: 4.20 restraints_weight: 0.2500
r_work (final): 0.3465
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7585
moved from start:          0.2247

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.030   8219  Z= 0.253
  Angle     :  0.545   7.520  11137  Z= 0.291
  Chirality :  0.043   0.150   1252
  Planarity :  0.004   0.046   1416
  Dihedral  :  4.767  24.701   1107
  Min Nonbonded Distance : 2.467

Molprobity Statistics.
  All-atom Clashscore : 7.75
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.89 %
    Favored  : 98.11 %
  Rotamer:
    Outliers :  2.99 %
    Allowed  : 13.55 %
    Favored  : 83.47 %
  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:  0.86 (0.26), residues: 1003
  helix:  2.18 (0.26), residues: 366
  sheet: -0.57 (0.32), residues: 209
  loop : -0.16 (0.31), residues: 428

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.016   0.002   TRP A 234 
 HIS   0.003   0.001   HIS A 357 
 PHE   0.020   0.002   PHE A 212 
 TYR   0.020   0.002   TYR R  69 
 ARG   0.007   0.000   ARG A  38 

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

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

  2006 Ramachandran restraints generated.
    1003 Oldfield, 0 Emsley, 1003 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2006 Ramachandran restraints generated.
    1003 Oldfield, 0 Emsley, 1003 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  207 residues out of total 872 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 26
    poor density    : 181
  time to evaluate  : 0.863 
Fit side-chains
   revert: symmetry clash
REVERT: A   15 ARG cc_start: 0.8060 (ttt90) cc_final: 0.7802 (ttt90)
REVERT: A  223 ASP cc_start: 0.7637 (t0) cc_final: 0.7341 (t0)
REVERT: A  228 ARG cc_start: 0.8554 (mtp-110) cc_final: 0.8197 (mtp-110)
REVERT: A  229 ASP cc_start: 0.7513 (t0) cc_final: 0.7265 (t0)
REVERT: A  231 ARG cc_start: 0.8354 (ptp-170) cc_final: 0.7979 (mtm180)
REVERT: A  252 ASP cc_start: 0.6499 (t0) cc_final: 0.6287 (t0)
REVERT: A  299 GLU cc_start: 0.7586 (mt-10) cc_final: 0.7358 (mt-10)
REVERT: A  343 ASP cc_start: 0.7301 (m-30) cc_final: 0.6800 (m-30)
REVERT: A  356 ARG cc_start: 0.7628 (mmm-85) cc_final: 0.7366 (mmm-85)
REVERT: A  381 ASP cc_start: 0.8070 (t70) cc_final: 0.7854 (t70)
REVERT: R  178 PHE cc_start: 0.7546 (t80) cc_final: 0.7302 (t80)
REVERT: N   25 SER cc_start: 0.8244 (t) cc_final: 0.7890 (m)
REVERT: N   28 THR cc_start: 0.8068 (p) cc_final: 0.7746 (t)
REVERT: N   31 ASN cc_start: 0.8186 (m110) cc_final: 0.7675 (m110)
REVERT: N   76 LYS cc_start: 0.8324 (OUTLIER) cc_final: 0.8123 (ttmm)
REVERT: B   45 MET cc_start: 0.8335 (OUTLIER) cc_final: 0.8110 (mtt)
REVERT: B  101 MET cc_start: 0.8494 (mtm) cc_final: 0.8264 (mtp)
REVERT: B  146 LEU cc_start: 0.8304 (mm) cc_final: 0.7989 (tp)
REVERT: B  150 ARG cc_start: 0.8625 (mmt180) cc_final: 0.8346 (mmt180)
REVERT: B  155 ASN cc_start: 0.7873 (t0) cc_final: 0.7484 (t160)
REVERT: B  173 THR cc_start: 0.8173 (OUTLIER) cc_final: 0.7964 (p)
REVERT: B  179 THR cc_start: 0.8129 (t) cc_final: 0.7867 (m)
REVERT: B  237 ASN cc_start: 0.7398 (t0) cc_final: 0.7109 (t0)
REVERT: B  239 ASN cc_start: 0.8443 (m110) cc_final: 0.8021 (m-40)
REVERT: B  243 THR cc_start: 0.8185 (p) cc_final: 0.7813 (p)
REVERT: B  254 ASP cc_start: 0.7465 (t70) cc_final: 0.7179 (t0)
  outliers start: 26
  outliers final: 12
  residues processed: 197
  average time/residue: 1.2614
  time to fit residues: 262.9761
Evaluate side-chains
  198 residues out of total 872 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 15
    poor density    : 183
  time to evaluate  : 0.942 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  217 VAL
Chi-restraints excluded: chain A residue  239 ASN
Chi-restraints excluded: chain A residue  270 LEU
Chi-restraints excluded: chain R residue  221 ILE
Chi-restraints excluded: chain R residue  227 LEU
Chi-restraints excluded: chain R residue  228 SER
Chi-restraints excluded: chain N residue   35 ASN
Chi-restraints excluded: chain N residue   57 SER
Chi-restraints excluded: chain N residue   76 LYS
Chi-restraints excluded: chain B residue   45 MET
Chi-restraints excluded: chain B residue  173 THR
Chi-restraints excluded: chain B residue  189 SER
Chi-restraints excluded: chain B residue  228 ASP
Chi-restraints excluded: chain B residue  234 PHE
Chi-restraints excluded: chain B residue  327 VAL
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 99
   random chunks:
   chunk 93 optimal weight:    0.3980
   chunk 72 optimal weight:    0.6980
   chunk 10 optimal weight:    2.9990
   chunk 22 optimal weight:    0.9990
   chunk 39 optimal weight:    0.6980
   chunk 44 optimal weight:    7.9990
   chunk 29 optimal weight:    5.9990
   chunk 41 optimal weight:    1.9990
   chunk 2 optimal weight:    0.7980
   chunk 11 optimal weight:    0.5980
   chunk 48 optimal weight:   30.0000
   overall best weight:    0.6380

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

Flipped N/Q/H residues before XYZ refinement:
N  31 ASN
B 293 ASN
B 295 ASN
** B 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3984 r_free = 0.3984 target = 0.151696 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 39)----------------|
| r_work = 0.3745 r_free = 0.3745 target = 0.132518 restraints weight = 10395.519|
|-----------------------------------------------------------------------------|
r_work (start): 0.3755 rms_B_bonded: 1.81
r_work: 0.3640 rms_B_bonded: 2.38 restraints_weight: 0.5000
r_work: 0.3476 rms_B_bonded: 4.17 restraints_weight: 0.2500
r_work (final): 0.3476
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7582
moved from start:          0.2393

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.030   8219  Z= 0.240
  Angle     :  0.533   6.101  11137  Z= 0.285
  Chirality :  0.042   0.146   1252
  Planarity :  0.004   0.047   1416
  Dihedral  :  4.686  24.734   1107
  Min Nonbonded Distance : 2.455

Molprobity Statistics.
  All-atom Clashscore : 7.50
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.79 %
    Favored  : 98.21 %
  Rotamer:
    Outliers :  2.07 %
    Allowed  : 15.04 %
    Favored  : 82.89 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (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:  0.91 (0.26), residues: 1003
  helix:  2.33 (0.26), residues: 360
  sheet: -0.53 (0.33), residues: 205
  loop : -0.23 (0.31), residues: 438

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.016   0.002   TRP A 234 
 HIS   0.003   0.001   HIS A 357 
 PHE   0.020   0.001   PHE A 212 
 TYR   0.017   0.002   TYR R  69 
 ARG   0.009   0.000   ARG A  38 

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

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

  2006 Ramachandran restraints generated.
    1003 Oldfield, 0 Emsley, 1003 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2006 Ramachandran restraints generated.
    1003 Oldfield, 0 Emsley, 1003 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  207 residues out of total 872 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 18
    poor density    : 189
  time to evaluate  : 0.849 
Fit side-chains
   revert: symmetry clash
REVERT: A   15 ARG cc_start: 0.8034 (ttt90) cc_final: 0.7780 (ttt90)
REVERT: A  228 ARG cc_start: 0.8558 (mtp-110) cc_final: 0.8296 (mtp-110)
REVERT: A  229 ASP cc_start: 0.7507 (t0) cc_final: 0.7236 (t0)
REVERT: A  231 ARG cc_start: 0.8343 (ptp-170) cc_final: 0.7971 (mtm180)
REVERT: A  299 GLU cc_start: 0.7524 (mt-10) cc_final: 0.7318 (mt-10)
REVERT: A  343 ASP cc_start: 0.7302 (m-30) cc_final: 0.6800 (m-30)
REVERT: A  356 ARG cc_start: 0.7627 (mmm-85) cc_final: 0.7377 (mmm-85)
REVERT: A  368 ASP cc_start: 0.7226 (t0) cc_final: 0.6998 (t0)
REVERT: A  378 ASP cc_start: 0.7425 (p0) cc_final: 0.7224 (p0)
REVERT: A  381 ASP cc_start: 0.8054 (t70) cc_final: 0.7834 (t70)
REVERT: R   70 THR cc_start: 0.7625 (t) cc_final: 0.7422 (m)
REVERT: R  178 PHE cc_start: 0.7531 (t80) cc_final: 0.7304 (t80)
REVERT: N   25 SER cc_start: 0.8233 (t) cc_final: 0.7891 (m)
REVERT: N   28 THR cc_start: 0.8060 (p) cc_final: 0.7746 (t)
REVERT: N   31 ASN cc_start: 0.8207 (m-40) cc_final: 0.7727 (m110)
REVERT: B   45 MET cc_start: 0.8325 (OUTLIER) cc_final: 0.8078 (mtt)
REVERT: B   52 ARG cc_start: 0.8830 (OUTLIER) cc_final: 0.8262 (ptm160)
REVERT: B  101 MET cc_start: 0.8444 (mtm) cc_final: 0.8205 (mtp)
REVERT: B  146 LEU cc_start: 0.8299 (mm) cc_final: 0.7978 (tp)
REVERT: B  150 ARG cc_start: 0.8628 (mmt180) cc_final: 0.8361 (mmt180)
REVERT: B  155 ASN cc_start: 0.7878 (t0) cc_final: 0.7452 (t160)
REVERT: B  179 THR cc_start: 0.8112 (t) cc_final: 0.7856 (m)
REVERT: B  237 ASN cc_start: 0.7411 (t0) cc_final: 0.7125 (t0)
REVERT: B  239 ASN cc_start: 0.8423 (m110) cc_final: 0.7988 (m-40)
REVERT: B  243 THR cc_start: 0.8193 (p) cc_final: 0.7814 (p)
REVERT: B  254 ASP cc_start: 0.7443 (t70) cc_final: 0.7165 (t0)
  outliers start: 18
  outliers final: 13
  residues processed: 198
  average time/residue: 1.2378
  time to fit residues: 259.4334
Evaluate side-chains
  201 residues out of total 872 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 15
    poor density    : 186
  time to evaluate  : 0.949 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  217 VAL
Chi-restraints excluded: chain A residue  239 ASN
Chi-restraints excluded: chain A residue  270 LEU
Chi-restraints excluded: chain R residue  221 ILE
Chi-restraints excluded: chain R residue  227 LEU
Chi-restraints excluded: chain R residue  228 SER
Chi-restraints excluded: chain N residue   35 ASN
Chi-restraints excluded: chain N residue  126 VAL
Chi-restraints excluded: chain B residue   45 MET
Chi-restraints excluded: chain B residue   52 ARG
Chi-restraints excluded: chain B residue  118 ASP
Chi-restraints excluded: chain B residue  189 SER
Chi-restraints excluded: chain B residue  228 ASP
Chi-restraints excluded: chain B residue  234 PHE
Chi-restraints excluded: chain B residue  327 VAL
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 99
   random chunks:
   chunk 91 optimal weight:    0.9980
   chunk 24 optimal weight:    1.9990
   chunk 5 optimal weight:    4.9990
   chunk 49 optimal weight:    4.9990
   chunk 18 optimal weight:    0.6980
   chunk 43 optimal weight:    0.0030
   chunk 11 optimal weight:    0.6980
   chunk 46 optimal weight:    0.6980
   chunk 42 optimal weight:    0.6980
   chunk 2 optimal weight:    0.4980
   chunk 20 optimal weight:    1.9990
   overall best weight:    0.5190

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

Flipped N/Q/H residues before XYZ refinement:
B 293 ASN
B 295 ASN
B 340 ASN

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3987 r_free = 0.3987 target = 0.151879 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 39)----------------|
| r_work = 0.3750 r_free = 0.3750 target = 0.132691 restraints weight = 10480.985|
|-----------------------------------------------------------------------------|
r_work (start): 0.3762 rms_B_bonded: 1.82
r_work: 0.3646 rms_B_bonded: 2.39 restraints_weight: 0.5000
r_work: 0.3483 rms_B_bonded: 4.19 restraints_weight: 0.2500
r_work (final): 0.3483
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7573
moved from start:          0.2499

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.027   8219  Z= 0.216
  Angle     :  0.533   9.304  11137  Z= 0.282
  Chirality :  0.042   0.166   1252
  Planarity :  0.004   0.047   1416
  Dihedral  :  4.605  24.297   1107
  Min Nonbonded Distance : 2.453

Molprobity Statistics.
  All-atom Clashscore : 8.19
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.89 %
    Favored  : 98.11 %
  Rotamer:
    Outliers :  2.30 %
    Allowed  : 15.84 %
    Favored  : 81.86 %
  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:  0.92 (0.27), residues: 1003
  helix:  2.39 (0.26), residues: 360
  sheet: -0.64 (0.33), residues: 195
  loop : -0.23 (0.31), residues: 448

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.015   0.002   TRP A 234 
 HIS   0.003   0.001   HIS A 357 
 PHE   0.019   0.001   PHE A 212 
 TYR   0.015   0.001   TYR R  69 
 ARG   0.008   0.000   ARG A  38 

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

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

  2006 Ramachandran restraints generated.
    1003 Oldfield, 0 Emsley, 1003 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2006 Ramachandran restraints generated.
    1003 Oldfield, 0 Emsley, 1003 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  207 residues out of total 872 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 20
    poor density    : 187
  time to evaluate  : 0.934 
Fit side-chains
   revert: symmetry clash
REVERT: A   15 ARG cc_start: 0.8044 (ttt90) cc_final: 0.7791 (ttt90)
REVERT: A  228 ARG cc_start: 0.8561 (mtp-110) cc_final: 0.8198 (mtp-110)
REVERT: A  229 ASP cc_start: 0.7509 (t0) cc_final: 0.7229 (t0)
REVERT: A  231 ARG cc_start: 0.8338 (ptp-170) cc_final: 0.7978 (mtm180)
REVERT: A  299 GLU cc_start: 0.7528 (mt-10) cc_final: 0.7326 (mt-10)
REVERT: A  343 ASP cc_start: 0.7315 (m-30) cc_final: 0.6819 (m-30)
REVERT: A  356 ARG cc_start: 0.7610 (mmm-85) cc_final: 0.7338 (mmm-85)
REVERT: A  368 ASP cc_start: 0.7211 (t0) cc_final: 0.6963 (t0)
REVERT: A  378 ASP cc_start: 0.7390 (p0) cc_final: 0.7150 (p0)
REVERT: A  381 ASP cc_start: 0.8046 (t70) cc_final: 0.7811 (t70)
REVERT: R  117 LEU cc_start: 0.8307 (tt) cc_final: 0.8086 (tp)
REVERT: R  178 PHE cc_start: 0.7630 (t80) cc_final: 0.7389 (t80)
REVERT: N   25 SER cc_start: 0.8228 (t) cc_final: 0.7889 (m)
REVERT: N   28 THR cc_start: 0.8053 (p) cc_final: 0.7763 (t)
REVERT: N   31 ASN cc_start: 0.8074 (m-40) cc_final: 0.7688 (m110)
REVERT: B   45 MET cc_start: 0.8338 (OUTLIER) cc_final: 0.8085 (mtt)
REVERT: B   52 ARG cc_start: 0.8793 (OUTLIER) cc_final: 0.8221 (ptm160)
REVERT: B  146 LEU cc_start: 0.8284 (mm) cc_final: 0.7962 (tp)
REVERT: B  150 ARG cc_start: 0.8625 (mmt180) cc_final: 0.8358 (mmt180)
REVERT: B  155 ASN cc_start: 0.7853 (t0) cc_final: 0.7386 (t160)
REVERT: B  237 ASN cc_start: 0.7377 (t0) cc_final: 0.7084 (t0)
REVERT: B  239 ASN cc_start: 0.8424 (m110) cc_final: 0.7954 (m-40)
REVERT: B  243 THR cc_start: 0.8191 (p) cc_final: 0.7815 (p)
REVERT: B  254 ASP cc_start: 0.7438 (t70) cc_final: 0.7156 (t0)
REVERT: B  259 GLN cc_start: 0.8580 (pt0) cc_final: 0.8367 (pt0)
  outliers start: 20
  outliers final: 14
  residues processed: 197
  average time/residue: 1.2405
  time to fit residues: 258.7826
Evaluate side-chains
  204 residues out of total 872 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 16
    poor density    : 188
  time to evaluate  : 0.934 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  217 VAL
Chi-restraints excluded: chain A residue  239 ASN
Chi-restraints excluded: chain A residue  270 LEU
Chi-restraints excluded: chain R residue  221 ILE
Chi-restraints excluded: chain R residue  227 LEU
Chi-restraints excluded: chain R residue  228 SER
Chi-restraints excluded: chain N residue   17 SER
Chi-restraints excluded: chain N residue   35 ASN
Chi-restraints excluded: chain N residue   57 SER
Chi-restraints excluded: chain N residue   76 LYS
Chi-restraints excluded: chain N residue  126 VAL
Chi-restraints excluded: chain B residue   45 MET
Chi-restraints excluded: chain B residue   52 ARG
Chi-restraints excluded: chain B residue  118 ASP
Chi-restraints excluded: chain B residue  228 ASP
Chi-restraints excluded: chain B residue  234 PHE
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 99
   random chunks:
   chunk 79 optimal weight:    0.6980
   chunk 4 optimal weight:    0.3980
   chunk 88 optimal weight:    0.7980
   chunk 67 optimal weight:    7.9990
   chunk 2 optimal weight:    0.3980
   chunk 1 optimal weight:    0.5980
   chunk 94 optimal weight:    0.7980
   chunk 40 optimal weight:    0.5980
   chunk 49 optimal weight:    0.9990
   chunk 64 optimal weight:    1.9990
   chunk 25 optimal weight:    0.5980
   overall best weight:    0.5180

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

Flipped N/Q/H residues before XYZ refinement:
A 267 GLN
B 220 GLN
B 293 ASN
B 295 ASN
B 340 ASN

Total number of N/Q/H flips: 5

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3990 r_free = 0.3990 target = 0.152167 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 38)----------------|
| r_work = 0.3752 r_free = 0.3752 target = 0.132924 restraints weight = 10479.422|
|-----------------------------------------------------------------------------|
r_work (start): 0.3764 rms_B_bonded: 1.82
r_work: 0.3650 rms_B_bonded: 2.40 restraints_weight: 0.5000
r_work: 0.3485 rms_B_bonded: 4.20 restraints_weight: 0.2500
r_work (final): 0.3485
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7572
moved from start:          0.2616

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.032   8219  Z= 0.214
  Angle     :  0.527   8.231  11137  Z= 0.280
  Chirality :  0.042   0.144   1252
  Planarity :  0.004   0.047   1416
  Dihedral  :  4.543  23.462   1107
  Min Nonbonded Distance : 2.468

Molprobity Statistics.
  All-atom Clashscore : 8.13
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.89 %
    Favored  : 98.11 %
  Rotamer:
    Outliers :  1.72 %
    Allowed  : 16.53 %
    Favored  : 81.75 %
  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:  0.86 (0.27), residues: 1003
  helix:  2.40 (0.26), residues: 360
  sheet: -0.75 (0.34), residues: 193
  loop : -0.28 (0.30), residues: 450

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.015   0.002   TRP A 234 
 HIS   0.003   0.001   HIS A 357 
 PHE   0.019   0.001   PHE A 212 
 TYR   0.016   0.001   TYR R  69 
 ARG   0.007   0.000   ARG B 256 

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

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

  2006 Ramachandran restraints generated.
    1003 Oldfield, 0 Emsley, 1003 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2006 Ramachandran restraints generated.
    1003 Oldfield, 0 Emsley, 1003 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  205 residues out of total 872 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 15
    poor density    : 190
  time to evaluate  : 0.880 
Fit side-chains
   revert: symmetry clash
REVERT: A   15 ARG cc_start: 0.8075 (ttt90) cc_final: 0.7816 (ttt90)
REVERT: A  228 ARG cc_start: 0.8558 (mtp-110) cc_final: 0.8191 (mtp-110)
REVERT: A  229 ASP cc_start: 0.7485 (t0) cc_final: 0.7196 (t0)
REVERT: A  231 ARG cc_start: 0.8327 (ptp-170) cc_final: 0.7970 (mtm180)
REVERT: A  299 GLU cc_start: 0.7560 (mt-10) cc_final: 0.7359 (mt-10)
REVERT: A  343 ASP cc_start: 0.7315 (m-30) cc_final: 0.6809 (m-30)
REVERT: A  356 ARG cc_start: 0.7597 (mmm-85) cc_final: 0.7323 (mmm-85)
REVERT: A  368 ASP cc_start: 0.7208 (t0) cc_final: 0.6966 (t0)
REVERT: A  378 ASP cc_start: 0.7391 (p0) cc_final: 0.7165 (p0)
REVERT: R  117 LEU cc_start: 0.8294 (tt) cc_final: 0.8046 (tp)
REVERT: R  178 PHE cc_start: 0.7636 (t80) cc_final: 0.7393 (t80)
REVERT: N   25 SER cc_start: 0.8221 (t) cc_final: 0.7894 (m)
REVERT: N   28 THR cc_start: 0.8000 (p) cc_final: 0.7704 (t)
REVERT: N   31 ASN cc_start: 0.8102 (m-40) cc_final: 0.7717 (m110)
REVERT: B  146 LEU cc_start: 0.8326 (mm) cc_final: 0.7929 (tp)
REVERT: B  150 ARG cc_start: 0.8624 (mmt180) cc_final: 0.8353 (mmt180)
REVERT: B  155 ASN cc_start: 0.7864 (t0) cc_final: 0.7413 (t0)
REVERT: B  237 ASN cc_start: 0.7379 (t0) cc_final: 0.7096 (t0)
REVERT: B  239 ASN cc_start: 0.8413 (m110) cc_final: 0.7955 (m-40)
REVERT: B  254 ASP cc_start: 0.7586 (t70) cc_final: 0.7285 (t0)
REVERT: B  259 GLN cc_start: 0.8558 (pt0) cc_final: 0.8353 (pt0)
  outliers start: 15
  outliers final: 13
  residues processed: 197
  average time/residue: 1.2367
  time to fit residues: 257.8923
Evaluate side-chains
  200 residues out of total 872 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 13
    poor density    : 187
  time to evaluate  : 0.916 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  217 VAL
Chi-restraints excluded: chain A residue  239 ASN
Chi-restraints excluded: chain A residue  270 LEU
Chi-restraints excluded: chain R residue  221 ILE
Chi-restraints excluded: chain R residue  227 LEU
Chi-restraints excluded: chain R residue  228 SER
Chi-restraints excluded: chain N residue   17 SER
Chi-restraints excluded: chain N residue   35 ASN
Chi-restraints excluded: chain N residue   76 LYS
Chi-restraints excluded: chain N residue  126 VAL
Chi-restraints excluded: chain B residue  118 ASP
Chi-restraints excluded: chain B residue  228 ASP
Chi-restraints excluded: chain B residue  327 VAL
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 99
   random chunks:
   chunk 10 optimal weight:    0.8980
   chunk 85 optimal weight:    1.9990
   chunk 66 optimal weight:    1.9990
   chunk 87 optimal weight:    1.9990
   chunk 83 optimal weight:    0.1980
   chunk 58 optimal weight:    1.9990
   chunk 75 optimal weight:    0.5980
   chunk 59 optimal weight:    0.7980
   chunk 57 optimal weight:    0.8980
   chunk 15 optimal weight:    0.0570
   chunk 76 optimal weight:    0.8980
   overall best weight:    0.5098

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

Flipped N/Q/H residues before XYZ refinement:
A 267 GLN
B 293 ASN
B 295 ASN
B 340 ASN

Total number of N/Q/H flips: 4

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3992 r_free = 0.3992 target = 0.152655 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 41)----------------|
| r_work = 0.3755 r_free = 0.3755 target = 0.133570 restraints weight = 10617.400|
|-----------------------------------------------------------------------------|
r_work (start): 0.3763 rms_B_bonded: 1.83
r_work: 0.3647 rms_B_bonded: 2.41 restraints_weight: 0.5000
r_work: 0.3486 rms_B_bonded: 4.18 restraints_weight: 0.2500
r_work (final): 0.3486
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7568
moved from start:          0.2671

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.038   8219  Z= 0.212
  Angle     :  0.527   7.861  11137  Z= 0.279
  Chirality :  0.042   0.175   1252
  Planarity :  0.004   0.047   1416
  Dihedral  :  4.507  22.708   1107
  Min Nonbonded Distance : 2.490

Molprobity Statistics.
  All-atom Clashscore : 7.88
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.99 %
    Favored  : 98.01 %
  Rotamer:
    Outliers :  1.84 %
    Allowed  : 16.53 %
    Favored  : 81.63 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (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:  0.87 (0.27), residues: 1003
  helix:  2.40 (0.26), residues: 360
  sheet: -0.82 (0.33), residues: 195
  loop : -0.23 (0.31), residues: 448

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.016   0.002   TRP A 234 
 HIS   0.003   0.001   HIS A 357 
 PHE   0.020   0.001   PHE A 212 
 TYR   0.014   0.001   TYR R  69 
 ARG   0.007   0.000   ARG B 256 

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

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

  2006 Ramachandran restraints generated.
    1003 Oldfield, 0 Emsley, 1003 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2006 Ramachandran restraints generated.
    1003 Oldfield, 0 Emsley, 1003 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  200 residues out of total 872 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 16
    poor density    : 184
  time to evaluate  : 1.016 
Fit side-chains
   revert: symmetry clash
REVERT: A   15 ARG cc_start: 0.8060 (ttt90) cc_final: 0.7801 (ttt90)
REVERT: A  228 ARG cc_start: 0.8546 (mtp-110) cc_final: 0.8147 (mtp-110)
REVERT: A  229 ASP cc_start: 0.7450 (t0) cc_final: 0.7163 (t0)
REVERT: A  231 ARG cc_start: 0.8312 (ptp-170) cc_final: 0.7950 (mtm180)
REVERT: A  343 ASP cc_start: 0.7297 (m-30) cc_final: 0.6798 (m-30)
REVERT: A  356 ARG cc_start: 0.7544 (mmm-85) cc_final: 0.7287 (mmm-85)
REVERT: A  368 ASP cc_start: 0.7179 (t0) cc_final: 0.6951 (t0)
REVERT: A  378 ASP cc_start: 0.7367 (p0) cc_final: 0.7128 (p0)
REVERT: R  117 LEU cc_start: 0.8299 (tt) cc_final: 0.8031 (tp)
REVERT: R  178 PHE cc_start: 0.7641 (t80) cc_final: 0.7399 (t80)
REVERT: N   25 SER cc_start: 0.8220 (t) cc_final: 0.7885 (m)
REVERT: N   28 THR cc_start: 0.8008 (p) cc_final: 0.7728 (t)
REVERT: N   31 ASN cc_start: 0.8101 (m-40) cc_final: 0.7736 (m110)
REVERT: B   52 ARG cc_start: 0.8818 (OUTLIER) cc_final: 0.8336 (ptm160)
REVERT: B  150 ARG cc_start: 0.8627 (mmt180) cc_final: 0.8354 (mmt180)
REVERT: B  155 ASN cc_start: 0.7871 (t0) cc_final: 0.7413 (t0)
REVERT: B  237 ASN cc_start: 0.7349 (t0) cc_final: 0.7066 (t0)
REVERT: B  239 ASN cc_start: 0.8418 (m110) cc_final: 0.7940 (m-40)
REVERT: B  254 ASP cc_start: 0.7602 (t70) cc_final: 0.7318 (t0)
REVERT: B  259 GLN cc_start: 0.8575 (pt0) cc_final: 0.8368 (pt0)
  outliers start: 16
  outliers final: 14
  residues processed: 191
  average time/residue: 1.2864
  time to fit residues: 259.5708
Evaluate side-chains
  198 residues out of total 872 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 15
    poor density    : 183
  time to evaluate  : 0.847 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  217 VAL
Chi-restraints excluded: chain A residue  239 ASN
Chi-restraints excluded: chain A residue  270 LEU
Chi-restraints excluded: chain R residue  221 ILE
Chi-restraints excluded: chain R residue  227 LEU
Chi-restraints excluded: chain R residue  228 SER
Chi-restraints excluded: chain N residue   17 SER
Chi-restraints excluded: chain N residue   35 ASN
Chi-restraints excluded: chain N residue   76 LYS
Chi-restraints excluded: chain N residue  126 VAL
Chi-restraints excluded: chain B residue   52 ARG
Chi-restraints excluded: chain B residue  118 ASP
Chi-restraints excluded: chain B residue  189 SER
Chi-restraints excluded: chain B residue  228 ASP
Chi-restraints excluded: chain B residue  327 VAL
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 99
   random chunks:
   chunk 82 optimal weight:    0.9990
   chunk 87 optimal weight:    3.9990
   chunk 84 optimal weight:    0.9990
   chunk 86 optimal weight:    2.9990
   chunk 97 optimal weight:    2.9990
   chunk 4 optimal weight:    2.9990
   chunk 8 optimal weight:    0.7980
   chunk 53 optimal weight:    1.9990
   chunk 10 optimal weight:    0.7980
   chunk 33 optimal weight:    0.6980
   chunk 14 optimal weight:    3.9990
   overall best weight:    0.8584

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

Flipped N/Q/H residues before XYZ refinement:
A  35 GLN
A 267 GLN
B 293 ASN
B 295 ASN
B 340 ASN

Total number of N/Q/H flips: 5

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3975 r_free = 0.3975 target = 0.151100 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 39)----------------|
| r_work = 0.3735 r_free = 0.3735 target = 0.131740 restraints weight = 10384.350|
|-----------------------------------------------------------------------------|
r_work (start): 0.3743 rms_B_bonded: 1.81
r_work: 0.3628 rms_B_bonded: 2.39 restraints_weight: 0.5000
r_work: 0.3466 rms_B_bonded: 4.16 restraints_weight: 0.2500
r_work (final): 0.3466
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7588
moved from start:          0.2669

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.048   8219  Z= 0.301
  Angle     :  0.570   7.657  11137  Z= 0.301
  Chirality :  0.043   0.157   1252
  Planarity :  0.004   0.048   1416
  Dihedral  :  4.632  23.047   1107
  Min Nonbonded Distance : 2.488

Molprobity Statistics.
  All-atom Clashscore : 8.44
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.09 %
    Favored  : 97.91 %
  Rotamer:
    Outliers :  1.61 %
    Allowed  : 16.42 %
    Favored  : 81.97 %
  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:  0.76 (0.27), residues: 1003
  helix:  2.17 (0.26), residues: 367
  sheet: -0.75 (0.33), residues: 193
  loop : -0.26 (0.31), residues: 443

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.018   0.002   TRP A 234 
 HIS   0.004   0.001   HIS A 357 
 PHE   0.016   0.002   PHE B 199 
 TYR   0.016   0.002   TYR N  95 
 ARG   0.010   0.001   ARG B 304 

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

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

  2006 Ramachandran restraints generated.
    1003 Oldfield, 0 Emsley, 1003 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2006 Ramachandran restraints generated.
    1003 Oldfield, 0 Emsley, 1003 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  195 residues out of total 872 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 14
    poor density    : 181
  time to evaluate  : 0.852 
Fit side-chains
   revert: symmetry clash
REVERT: A   15 ARG cc_start: 0.8079 (ttt90) cc_final: 0.7817 (ttt90)
REVERT: A  228 ARG cc_start: 0.8510 (mtp-110) cc_final: 0.8093 (mtp-110)
REVERT: A  229 ASP cc_start: 0.7417 (t0) cc_final: 0.7120 (t0)
REVERT: A  231 ARG cc_start: 0.8328 (ptp-170) cc_final: 0.7954 (mtm180)
REVERT: A  343 ASP cc_start: 0.7299 (m-30) cc_final: 0.6785 (m-30)
REVERT: A  356 ARG cc_start: 0.7555 (mmm-85) cc_final: 0.7282 (mmm-85)
REVERT: A  368 ASP cc_start: 0.7222 (t0) cc_final: 0.6987 (t0)
REVERT: A  378 ASP cc_start: 0.7370 (p0) cc_final: 0.6949 (p0)
REVERT: R  117 LEU cc_start: 0.8310 (tt) cc_final: 0.8059 (tp)
REVERT: R  178 PHE cc_start: 0.7646 (t80) cc_final: 0.7381 (t80)
REVERT: N   25 SER cc_start: 0.8266 (t) cc_final: 0.7850 (p)
REVERT: N   28 THR cc_start: 0.7986 (p) cc_final: 0.7675 (t)
REVERT: N   31 ASN cc_start: 0.8190 (m-40) cc_final: 0.7786 (m110)
REVERT: B   52 ARG cc_start: 0.8830 (OUTLIER) cc_final: 0.8373 (ptm160)
REVERT: B  150 ARG cc_start: 0.8644 (mmt180) cc_final: 0.8353 (mmt180)
REVERT: B  155 ASN cc_start: 0.7903 (t0) cc_final: 0.7464 (t0)
REVERT: B  179 THR cc_start: 0.8151 (t) cc_final: 0.7895 (m)
REVERT: B  237 ASN cc_start: 0.7422 (t0) cc_final: 0.7154 (t0)
REVERT: B  239 ASN cc_start: 0.8437 (m110) cc_final: 0.8022 (m-40)
REVERT: B  254 ASP cc_start: 0.7602 (t70) cc_final: 0.7314 (t0)
REVERT: B  259 GLN cc_start: 0.8582 (pt0) cc_final: 0.8376 (pt0)
  outliers start: 14
  outliers final: 13
  residues processed: 188
  average time/residue: 1.2824
  time to fit residues: 254.5705
Evaluate side-chains
  196 residues out of total 872 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 14
    poor density    : 182
  time to evaluate  : 0.917 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  217 VAL
Chi-restraints excluded: chain A residue  239 ASN
Chi-restraints excluded: chain A residue  270 LEU
Chi-restraints excluded: chain R residue  221 ILE
Chi-restraints excluded: chain R residue  227 LEU
Chi-restraints excluded: chain R residue  228 SER
Chi-restraints excluded: chain N residue   17 SER
Chi-restraints excluded: chain N residue   35 ASN
Chi-restraints excluded: chain B residue   52 ARG
Chi-restraints excluded: chain B residue  189 SER
Chi-restraints excluded: chain B residue  228 ASP
Chi-restraints excluded: chain B residue  234 PHE
Chi-restraints excluded: chain B residue  327 VAL
Chi-restraints excluded: chain B residue  340 ASN
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 99
   random chunks:
   chunk 71 optimal weight:    0.6980
   chunk 2 optimal weight:    0.5980
   chunk 73 optimal weight:    0.8980
   chunk 32 optimal weight:    0.9980
   chunk 98 optimal weight:    1.9990
   chunk 61 optimal weight:    1.9990
   chunk 25 optimal weight:    0.6980
   chunk 9 optimal weight:    3.9990
   chunk 74 optimal weight:    0.9990
   chunk 96 optimal weight:    0.9980
   chunk 69 optimal weight:    0.1980
   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 267 GLN
B 293 ASN
B 295 ASN
B 340 ASN

Total number of N/Q/H flips: 4

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3976 r_free = 0.3976 target = 0.151169 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 42)----------------|
| r_work = 0.3735 r_free = 0.3735 target = 0.131791 restraints weight = 10549.755|
|-----------------------------------------------------------------------------|
r_work (start): 0.3745 rms_B_bonded: 1.82
r_work: 0.3629 rms_B_bonded: 2.40 restraints_weight: 0.5000
r_work: 0.3467 rms_B_bonded: 4.19 restraints_weight: 0.2500
r_work (final): 0.3467
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7590
moved from start:          0.2680

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.111   8219  Z= 0.302
  Angle     :  0.924  59.199  11137  Z= 0.528
  Chirality :  0.045   0.449   1252
  Planarity :  0.004   0.048   1416
  Dihedral  :  4.640  22.901   1107
  Min Nonbonded Distance : 2.292

Molprobity Statistics.
  All-atom Clashscore : 8.75
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.99 %
    Favored  : 98.01 %
  Rotamer:
    Outliers :  2.07 %
    Allowed  : 16.07 %
    Favored  : 81.86 %
  Cbeta Deviations :  0.10 %
  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:  0.83 (0.27), residues: 1003
  helix:  2.33 (0.26), residues: 360
  sheet: -0.76 (0.33), residues: 193
  loop : -0.25 (0.30), residues: 450

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.016   0.002   TRP A 234 
 HIS   0.003   0.001   HIS A 357 
 PHE   0.015   0.002   PHE B 199 
 TYR   0.015   0.002   TYR N  95 
 ARG   0.009   0.000   ARG B 304 
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 7293.57 seconds
wall clock time: 129 minutes 30.26 seconds (7770.26 seconds total)