Starting phenix.real_space_refine
on Sun Jul 27 00:00:44 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/7vl8_32020/07_2025/7vl8_32020.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/7vl8_32020/07_2025/7vl8_32020.map

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

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

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/cci-nas-00/data/ceres_data/7vl8_32020/07_2025/7vl8_32020.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/7vl8_32020/07_2025/7vl8_32020.map"
    model {
      file = "/net/cci-nas-00/data/ceres_data/7vl8_32020/07_2025/7vl8_32020.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/7vl8_32020/07_2025/7vl8_32020.cif"
  }
  resolution = 2.9
  write_initial_geo_file = False
  refinement {
    macro_cycles = 10
  }
  qi {
    qm_restraints {
      package {
        program = *test
      }
    }
  }


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

Validating inputs
Origin is already at (0, 0, 0), no shifts will be applied
-------------------------------------------------------------------------------
Processing inputs
*****************
Set random seed
  Set to: 0
Set model cs if undefined
Decide on map wrapping
  Map wrapping is set to: False
Normalize map: mean=0, sd=1
  Input map: mean=  -0.000 sd=   0.005
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      58      5.16       5
     C    5681      2.51       5
     N    1495      2.21       5
     O    1600      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 18 residue(s): 0.02s

  Monomer Library directory:
    "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5711/modules/chem_data/mon_lib"
  Total number of atoms: 8834
  Number of models: 1
  Model: ""
    Number of chains: 6
    Chain: "A"
      Number of atoms: 1666
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 218, 1666
          Classifications: {'peptide': 218}
          Incomplete info: {'truncation_to_alanine': 25}
          Link IDs: {'PTRANS': 2, 'TRANS': 215}
          Chain breaks: 2
          Unresolved non-hydrogen bonds: 90
          Unresolved non-hydrogen angles: 108
          Unresolved non-hydrogen dihedrals: 72
          Unresolved non-hydrogen chiralities: 2
          Planarities with less than four sites: {'GLU:plan': 7, 'ARG:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 7}
          Unresolved non-hydrogen planarities: 57
    Chain: "B"
      Number of atoms: 2593
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 339, 2593
          Classifications: {'peptide': 339}
          Modifications used: {'COO': 1}
          Incomplete info: {'truncation_to_alanine': 3}
          Link IDs: {'PTRANS': 5, 'TRANS': 333}
          Unresolved non-hydrogen bonds: 14
          Unresolved non-hydrogen angles: 17
          Unresolved non-hydrogen dihedrals: 11
          Planarities with less than four sites: {'GLU:plan': 2, 'ARG:plan': 1}
          Unresolved non-hydrogen planarities: 13
    Chain: "G"
      Number of atoms: 438
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 58, 438
          Classifications: {'peptide': 58}
          Incomplete info: {'truncation_to_alanine': 1}
          Link IDs: {'PTRANS': 4, 'TRANS': 53}
          Unresolved non-hydrogen bonds: 6
          Unresolved non-hydrogen angles: 7
          Unresolved non-hydrogen dihedrals: 5
          Planarities with less than four sites: {'ARG:plan': 1}
          Unresolved non-hydrogen planarities: 5
    Chain: "R"
      Number of atoms: 2358
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 284, 2358
          Classifications: {'peptide': 284}
          Link IDs: {'PTRANS': 9, 'TRANS': 274}
    Chain: "S"
      Number of atoms: 1751
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 233, 1751
          Classifications: {'peptide': 233}
          Incomplete info: {'truncation_to_alanine': 12}
          Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 222}
          Chain breaks: 1
          Unresolved non-hydrogen bonds: 36
          Unresolved non-hydrogen angles: 44
          Unresolved non-hydrogen dihedrals: 28
          Unresolved non-hydrogen chiralities: 1
          Planarities with less than four sites: {'GLU:plan': 6, 'ASP:plan': 1}
          Unresolved non-hydrogen planarities: 27
    Chain: "R"
      Number of atoms: 28
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 1, 28
          Unusual residues: {'CLR': 1}
          Classifications: {'undetermined': 1}
  Time building chain proxies: 5.24, per 1000 atoms: 0.59
  Number of scatterers: 8834
  At special positions: 0
  Unit cell: (111.54, 133.848, 116.61, 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      58     16.00
     O    1600      8.00
     N    1495      7.00
     C    5681      6.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=1, symmetry=0
    Simple disulfide: pdb=" SG  CYS R 106 " - pdb=" SG  CYS R 183 " 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: 2.45
  Conformation dependent library (CDL) restraints added in 1.1 seconds
  

  2232 Ramachandran restraints generated.
    1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  2122

  Finding SS restraints...
    Secondary structure from input PDB file:
      29 helices and 15 sheets defined
      38.1% alpha, 23.1% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 1.07
  Creating SS restraints...
    Processing helix  chain 'A' and resid 6 through 31
      removed outlier: 3.616A  pdb=" N   ASN A  22 " --> pdb=" O   MET A  18 " (cutoff:3.500A)
      removed outlier: 3.741A  pdb=" N   ALA A  31 " --> pdb=" O   GLY A  27 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 45 through 54
    Processing helix  chain 'A' and resid 207 through 212
      removed outlier: 3.950A  pdb=" N   TRP A 211 " --> pdb=" O   GLU A 207 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 213 through 216
    Processing helix  chain 'A' and resid 228 through 231
      removed outlier: 4.078A  pdb=" N   ASP A 231 " --> pdb=" O   SER A 228 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'A' and resid 228 through 231'
    Processing helix  chain 'A' and resid 241 through 255
      removed outlier: 3.522A  pdb=" N   ASN A 255 " --> pdb=" O   ASP A 251 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 270 through 278
      removed outlier: 4.132A  pdb=" N   GLU A 276 " --> pdb=" O   ASP A 272 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 282 through 286
    Processing helix  chain 'A' and resid 295 through 308
      removed outlier: 3.911A  pdb=" N   ALA A 301 " --> pdb=" O   GLU A 297 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 330 through 352
      removed outlier: 3.840A  pdb=" N   VAL A 335 " --> pdb=" O   ASN A 331 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 3 through 26
    Processing helix  chain 'B' and resid 29 through 34
      removed outlier: 3.638A  pdb=" N   ILE B  33 " --> pdb=" O   THR B  29 " (cutoff:3.500A)
    Processing helix  chain 'G' and resid 6 through 24
    Processing helix  chain 'G' and resid 29 through 44
      removed outlier: 3.543A  pdb=" N   HIS G  44 " --> pdb=" O   TYR G  40 " (cutoff:3.500A)
    Processing helix  chain 'R' and resid 36 through 62
      removed outlier: 3.982A  pdb=" N   LEU R  40 " --> pdb=" O   LEU R  36 " (cutoff:3.500A)
    Processing helix  chain 'R' and resid 67 through 85
    Processing helix  chain 'R' and resid 86 through 97
    Processing helix  chain 'R' and resid 102 through 136
      removed outlier: 3.802A  pdb=" N   GLY R 111 " --> pdb=" O   LYS R 107 " (cutoff:3.500A)
    Processing helix  chain 'R' and resid 140 through 145
    Processing helix  chain 'R' and resid 146 through 165
    Processing helix  chain 'R' and resid 165 through 171
    Processing helix  chain 'R' and resid 188 through 190
      No H-bonds generated for 'chain 'R' and resid 188 through 190'
    Processing helix  chain 'R' and resid 191 through 206
    Processing helix  chain 'R' and resid 208 through 227
      removed outlier: 4.069A  pdb=" N   ILE R 225 " --> pdb=" O   GLY R 221 " (cutoff:3.500A)
    Processing helix  chain 'R' and resid 231 through 264
      Proline residue:  R 254  - end of helix
    Processing helix  chain 'R' and resid 264 through 269
    Processing helix  chain 'R' and resid 275 through 302
      removed outlier: 4.342A  pdb=" N   LEU R 281 " --> pdb=" O   ARG R 277 " (cutoff:3.500A)
      Proline residue:  R 298  - end of helix
    Processing helix  chain 'R' and resid 305 through 316
    Processing helix  chain 'S' and resid 28 through 32
    Processing sheet with id=AA1, first strand: chain 'A' and resid 185 through 191
      removed outlier: 8.952A  pdb=" N   ALA A 220 " --> pdb=" O   GLU A  33 " (cutoff:3.500A)
      removed outlier: 6.702A  pdb=" N   LYS A  35 " --> pdb=" O   ALA A 220 " (cutoff:3.500A)
      removed outlier: 7.958A  pdb=" N   ILE A 222 " --> pdb=" O   LYS A  35 " (cutoff:3.500A)
      removed outlier: 6.363A  pdb=" N   LEU A  37 " --> pdb=" O   ILE A 222 " (cutoff:3.500A)
      removed outlier: 7.481A  pdb=" N   CYS A 224 " --> pdb=" O   LEU A  37 " (cutoff:3.500A)
      removed outlier: 6.821A  pdb=" N   LEU A  39 " --> pdb=" O   CYS A 224 " (cutoff:3.500A)
      removed outlier: 8.672A  pdb=" N   ALA A 226 " --> pdb=" O   LEU A  39 " (cutoff:3.500A)
      removed outlier: 6.622A  pdb=" N   ILE A 221 " --> pdb=" O   ILE A 265 " (cutoff:3.500A)
      removed outlier: 7.544A  pdb=" N   PHE A 267 " --> pdb=" O   ILE A 221 " (cutoff:3.500A)
      removed outlier: 6.585A  pdb=" N   PHE A 223 " --> pdb=" O   PHE A 267 " (cutoff:3.500A)
      removed outlier: 7.119A  pdb=" N   ASN A 269 " --> pdb=" O   PHE A 223 " (cutoff:3.500A)
      removed outlier: 6.544A  pdb=" N   VAL A 225 " --> pdb=" O   ASN A 269 " (cutoff:3.500A)
    Processing sheet with id=AA2, first strand: chain 'B' and resid 46 through 51
      removed outlier: 6.693A  pdb=" N   ILE B 338 " --> pdb=" O   ARG B  48 " (cutoff:3.500A)
      removed outlier: 4.389A  pdb=" N   THR B  50 " --> pdb=" O   LEU B 336 " (cutoff:3.500A)
      removed outlier: 6.391A  pdb=" N   LEU B 336 " --> pdb=" O   THR B  50 " (cutoff:3.500A)
      removed outlier: 3.880A  pdb=" N   CYS B 317 " --> pdb=" O   GLY B 330 " (cutoff:3.500A)
    Processing sheet with id=AA3, first strand: chain 'B' and resid 58 through 63
      removed outlier: 3.619A  pdb=" N   ALA B  60 " --> pdb=" O   ALA B  73 " (cutoff:3.500A)
      removed outlier: 6.397A  pdb=" N   ASP B  83 " --> pdb=" O   LYS B  89 " (cutoff:3.500A)
      removed outlier: 5.791A  pdb=" N   LYS B  89 " --> pdb=" O   ASP B  83 " (cutoff:3.500A)
    Processing sheet with id=AA4, first strand: chain 'B' and resid 100 through 105
      removed outlier: 6.978A  pdb=" N   GLY B 115 " --> pdb=" O   MET B 101 " (cutoff:3.500A)
      removed outlier: 4.396A  pdb=" N   CYS B 103 " --> pdb=" O   ALA B 113 " (cutoff:3.500A)
      removed outlier: 6.488A  pdb=" N   ALA B 113 " --> pdb=" O   CYS B 103 " (cutoff:3.500A)
      removed outlier: 5.138A  pdb=" N   TYR B 105 " --> pdb=" O   TYR B 111 " (cutoff:3.500A)
      removed outlier: 7.322A  pdb=" N   TYR B 111 " --> pdb=" O   TYR B 105 " (cutoff:3.500A)
      removed outlier: 5.945A  pdb=" N   CYS B 121 " --> pdb=" O   GLU B 138 " (cutoff:3.500A)
      removed outlier: 4.444A  pdb=" N   GLU B 138 " --> pdb=" O   CYS B 121 " (cutoff:3.500A)
      removed outlier: 6.529A  pdb=" N   ILE B 123 " --> pdb=" O   SER B 136 " (cutoff:3.500A)
    Processing sheet with id=AA5, first strand: chain 'B' and resid 146 through 151
      removed outlier: 6.724A  pdb=" N   SER B 160 " --> pdb=" O   SER B 147 " (cutoff:3.500A)
      removed outlier: 4.291A  pdb=" N   CYS B 149 " --> pdb=" O   VAL B 158 " (cutoff:3.500A)
      removed outlier: 6.666A  pdb=" N   VAL B 158 " --> pdb=" O   CYS B 149 " (cutoff:3.500A)
      removed outlier: 3.924A  pdb=" N   ILE B 157 " --> pdb=" O   TRP B 169 " (cutoff:3.500A)
    Processing sheet with id=AA6, first strand: chain 'B' and resid 187 through 192
      removed outlier: 7.005A  pdb=" N   GLY B 202 " --> pdb=" O   MET B 188 " (cutoff:3.500A)
      removed outlier: 4.593A  pdb=" N   LEU B 190 " --> pdb=" O   VAL B 200 " (cutoff:3.500A)
      removed outlier: 6.757A  pdb=" N   VAL B 200 " --> pdb=" O   LEU B 190 " (cutoff:3.500A)
      removed outlier: 5.218A  pdb=" N   LEU B 192 " --> pdb=" O   LEU B 198 " (cutoff:3.500A)
      removed outlier: 7.630A  pdb=" N   LEU B 198 " --> pdb=" O   LEU B 192 " (cutoff:3.500A)
      removed outlier: 6.617A  pdb=" N   ALA B 208 " --> pdb=" O   THR B 221 " (cutoff:3.500A)
      removed outlier: 4.573A  pdb=" N   THR B 221 " --> pdb=" O   ALA B 208 " (cutoff:3.500A)
      removed outlier: 6.723A  pdb=" N   LEU B 210 " --> pdb=" O   ARG B 219 " (cutoff:3.500A)
    Processing sheet with id=AA7, first strand: chain 'B' and resid 229 through 234
      removed outlier: 6.404A  pdb=" N   CYS B 250 " --> pdb=" O   THR B 263 " (cutoff:3.500A)
      removed outlier: 4.403A  pdb=" N   THR B 263 " --> pdb=" O   CYS B 250 " (cutoff:3.500A)
      removed outlier: 6.564A  pdb=" N   LEU B 252 " --> pdb=" O   LEU B 261 " (cutoff:3.500A)
    Processing sheet with id=AA8, first strand: chain 'B' and resid 273 through 278
      removed outlier: 3.662A  pdb=" N   SER B 275 " --> pdb=" O   GLY B 288 " (cutoff:3.500A)
      removed outlier: 6.666A  pdb=" N   CYS B 294 " --> pdb=" O   VAL B 307 " (cutoff:3.500A)
      removed outlier: 4.632A  pdb=" N   VAL B 307 " --> pdb=" O   CYS B 294 " (cutoff:3.500A)
      removed outlier: 6.593A  pdb=" N   VAL B 296 " --> pdb=" O   ALA B 305 " (cutoff:3.500A)
    Processing sheet with id=AA9, first strand: chain 'R' and resid 172 through 176
      removed outlier: 3.697A  pdb=" N   SER R 184 " --> pdb=" O   LYS R 173 " (cutoff:3.500A)
    Processing sheet with id=AB1, first strand: chain 'S' and resid 3 through 7
    Processing sheet with id=AB2, first strand: chain 'S' and resid 10 through 12
      removed outlier: 5.855A  pdb=" N   GLY S  10 " --> pdb=" O   THR S 118 " (cutoff:3.500A)
      removed outlier: 6.170A  pdb=" N   ARG S  38 " --> pdb=" O   TRP S  47 " (cutoff:3.500A)
      removed outlier: 5.444A  pdb=" N   TRP S  47 " --> pdb=" O   ARG S  38 " (cutoff:3.500A)
    Processing sheet with id=AB3, first strand: chain 'S' and resid 10 through 12
      removed outlier: 5.855A  pdb=" N   GLY S  10 " --> pdb=" O   THR S 118 " (cutoff:3.500A)
      removed outlier: 4.454A  pdb=" N   PHE S 110 " --> pdb=" O   ARG S  98 " (cutoff:3.500A)
    Processing sheet with id=AB4, first strand: chain 'S' and resid 146 through 148
      removed outlier: 3.734A  pdb=" N   GLU S 246 " --> pdb=" O   VAL S 147 " (cutoff:3.500A)
    Processing sheet with id=AB5, first strand: chain 'S' and resid 155 through 160
    Processing sheet with id=AB6, first strand: chain 'S' and resid 185 through 189
      removed outlier: 6.555A  pdb=" N   TRP S 176 " --> pdb=" O   LEU S 188 " (cutoff:3.500A)

    443 hydrogen bonds defined for protein.
    1260 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: 2.61

  Time building geometry restraints manager: 2.79 seconds

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

  Histogram of bond lengths:
        1.20 -     1.32: 1563
        1.32 -     1.45: 2420
        1.45 -     1.57: 4962
        1.57 -     1.69: 3
        1.69 -     1.81: 83
  Bond restraints: 9031
  Sorted by residual:
  bond pdb=" NE  ARG R 143 "
       pdb=" CZ  ARG R 143 "
    ideal  model  delta    sigma   weight residual
    1.326  1.365 -0.039 1.10e-02 8.26e+03 1.29e+01
  bond pdb=" CB  LEU R  65 "
       pdb=" CG  LEU R  65 "
    ideal  model  delta    sigma   weight residual
    1.530  1.598 -0.068 2.00e-02 2.50e+03 1.14e+01
  bond pdb=" N   LEU R  37 "
       pdb=" CA  LEU R  37 "
    ideal  model  delta    sigma   weight residual
    1.461  1.492 -0.031 9.20e-03 1.18e+04 1.13e+01
  bond pdb=" N   MET R 166 "
       pdb=" CA  MET R 166 "
    ideal  model  delta    sigma   weight residual
    1.461  1.492 -0.031 9.20e-03 1.18e+04 1.12e+01
  bond pdb=" N   ASN R 297 "
       pdb=" CA  ASN R 297 "
    ideal  model  delta    sigma   weight residual
    1.461  1.491 -0.030 9.20e-03 1.18e+04 1.08e+01
  ... (remaining 9026 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     2.50: 11881
        2.50 -     5.01: 351
        5.01 -     7.51: 20
        7.51 -    10.02: 1
       10.02 -    12.52: 1
  Bond angle restraints: 12254
  Sorted by residual:
  angle pdb=" N   ASP B  76 "
        pdb=" CA  ASP B  76 "
        pdb=" C   ASP B  76 "
      ideal   model   delta    sigma   weight residual
     113.16  100.64   12.52 1.24e+00 6.50e-01 1.02e+02
  angle pdb=" N   PRO R  38 "
        pdb=" CA  PRO R  38 "
        pdb=" C   PRO R  38 "
      ideal   model   delta    sigma   weight residual
     110.70  119.62   -8.92 1.22e+00 6.72e-01 5.34e+01
  angle pdb=" CA  PRO R  38 "
        pdb=" C   PRO R  38 "
        pdb=" N   PRO R  39 "
      ideal   model   delta    sigma   weight residual
     117.93  123.08   -5.15 1.20e+00 6.94e-01 1.84e+01
  angle pdb=" N   GLN A 204 "
        pdb=" CA  GLN A 204 "
        pdb=" C   GLN A 204 "
      ideal   model   delta    sigma   weight residual
     108.24  101.02    7.22 1.81e+00 3.05e-01 1.59e+01
  angle pdb=" C   ILE R 247 "
        pdb=" CA  ILE R 247 "
        pdb=" CB  ILE R 247 "
      ideal   model   delta    sigma   weight residual
     111.97  106.87    5.10 1.28e+00 6.10e-01 1.59e+01
  ... (remaining 12249 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    16.06: 4827
       16.06 -    32.12: 437
       32.12 -    48.18: 78
       48.18 -    64.24: 9
       64.24 -    80.31: 7
  Dihedral angle restraints: 5358
    sinusoidal: 2069
      harmonic: 3289
  Sorted by residual:
  dihedral pdb=" CB  CYS R 106 "
           pdb=" SG  CYS R 106 "
           pdb=" SG  CYS R 183 "
           pdb=" CB  CYS R 183 "
      ideal   model   delta sinusoidal    sigma   weight residual
     -86.00 -164.42   78.42     1      1.00e+01 1.00e-02 7.67e+01
  dihedral pdb=" CA  TYR S 190 "
           pdb=" C   TYR S 190 "
           pdb=" N   ARG S 191 "
           pdb=" CA  ARG S 191 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  157.38   22.62     0      5.00e+00 4.00e-02 2.05e+01
  dihedral pdb=" CA  LYS S  76 "
           pdb=" C   LYS S  76 "
           pdb=" N   ASN S  77 "
           pdb=" CA  ASN S  77 "
      ideal   model   delta  harmonic     sigma   weight residual
    -180.00 -160.11  -19.89     0      5.00e+00 4.00e-02 1.58e+01
  ... (remaining 5355 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.082: 1142
       0.082 -    0.164: 216
       0.164 -    0.246: 42
       0.246 -    0.328: 7
       0.328 -    0.410: 1
  Chirality restraints: 1408
  Sorted by residual:
  chirality pdb=" CA  PRO R  38 "
            pdb=" N   PRO R  38 "
            pdb=" C   PRO R  38 "
            pdb=" CB  PRO R  38 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.72    2.31    0.41 2.00e-01 2.50e+01 4.20e+00
  chirality pdb=" CA  TYR R 219 "
            pdb=" N   TYR R 219 "
            pdb=" C   TYR R 219 "
            pdb=" CB  TYR R 219 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.21    0.30 2.00e-01 2.50e+01 2.29e+00
  chirality pdb=" CA  LYS R 107 "
            pdb=" N   LYS R 107 "
            pdb=" C   LYS R 107 "
            pdb=" CB  LYS R 107 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.21    0.30 2.00e-01 2.50e+01 2.22e+00
  ... (remaining 1405 not shown)

  Planarity restraints: 1529
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CA  GLN B  75 "    0.017 2.00e-02 2.50e+03   3.47e-02 1.20e+01
        pdb=" C   GLN B  75 "   -0.060 2.00e-02 2.50e+03
        pdb=" O   GLN B  75 "    0.023 2.00e-02 2.50e+03
        pdb=" N   ASP B  76 "    0.020 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CB  TRP R 158 "   -0.039 2.00e-02 2.50e+03   1.98e-02 9.84e+00
        pdb=" CG  TRP R 158 "    0.008 2.00e-02 2.50e+03
        pdb=" CD1 TRP R 158 "    0.009 2.00e-02 2.50e+03
        pdb=" CD2 TRP R 158 "    0.024 2.00e-02 2.50e+03
        pdb=" NE1 TRP R 158 "    0.004 2.00e-02 2.50e+03
        pdb=" CE2 TRP R 158 "    0.005 2.00e-02 2.50e+03
        pdb=" CE3 TRP R 158 "    0.027 2.00e-02 2.50e+03
        pdb=" CZ2 TRP R 158 "   -0.017 2.00e-02 2.50e+03
        pdb=" CZ3 TRP R 158 "    0.003 2.00e-02 2.50e+03
        pdb=" CH2 TRP R 158 "   -0.024 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CA  GLU R 306 "   -0.014 2.00e-02 2.50e+03   2.96e-02 8.74e+00
        pdb=" C   GLU R 306 "    0.051 2.00e-02 2.50e+03
        pdb=" O   GLU R 306 "   -0.019 2.00e-02 2.50e+03
        pdb=" N   ARG R 307 "   -0.018 2.00e-02 2.50e+03
  ... (remaining 1526 not shown)

  Histogram of nonbonded interaction distances:
        2.29 -     2.81: 2515
        2.81 -     3.33: 7922
        3.33 -     3.86: 14126
        3.86 -     4.38: 17321
        4.38 -     4.90: 29848
  Nonbonded interactions: 71732
  Sorted by model distance:
  nonbonded pdb=" O   MET B 325 "
            pdb=" OD1 ASN B 340 "
     model   vdw
     2.289 3.040
  nonbonded pdb=" OG  SER S 161 "
            pdb=" O   LYS S 163 "
     model   vdw
     2.294 3.040
  nonbonded pdb=" NH1 ARG S  67 "
            pdb=" OD2 ASP S  90 "
     model   vdw
     2.295 3.120
  nonbonded pdb=" O   SER A 281 "
            pdb=" OG  SER A 281 "
     model   vdw
     2.299 3.040
  nonbonded pdb=" OG1 THR B 274 "
            pdb=" O   VAL B 315 "
     model   vdw
     2.308 3.040
  ... (remaining 71727 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:             0.880
  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:          0.370
  Check model and map are aligned:         0.060
  Set scattering table:                    0.090
  Process input model:                     23.470
  Find NCS groups from input model:        0.090
  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:12.740
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   37.750
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.6759
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      :  0.008   0.068   9032  Z= 0.475
  Angle     :  0.929  12.521  12256  Z= 0.654
  Chirality :  0.068   0.410   1408
  Planarity :  0.005   0.037   1529
  Dihedral  : 12.527  80.306   3233
  Min Nonbonded Distance : 2.289

Molprobity Statistics.
  All-atom Clashscore : 5.92
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.23 %
    Favored  : 96.77 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  5.54 %
    Favored  : 94.46 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 3.33 %
    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: -1.45 (0.24), residues: 1116
  helix:  0.84 (0.26), residues: 391
  sheet: -1.55 (0.27), residues: 299
  loop : -2.18 (0.26), residues: 426

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.039   0.003   TRP R 158 
 HIS   0.006   0.001   HIS R 293 
 PHE   0.017   0.002   PHE R 308 
 TYR   0.019   0.002   TYR S 175 
 ARG   0.008   0.000   ARG R 277 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.15712 (  439)
  hydrogen bonds       : angle       6.00809 ( 1260)
  SS BOND              : bond        0.01217 (    1)
  SS BOND              : angle       3.87963 (    2)
  covalent geometry    : bond        0.00756 ( 9031)
  covalent geometry    : angle       0.92777 (12254)

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

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

  2232 Ramachandran restraints generated.
    1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2232 Ramachandran restraints generated.
    1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  178 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 178
  time to evaluate  : 0.931 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   47 ASN cc_start: 0.8294 (m-40) cc_final: 0.7886 (m110)
REVERT: A  208 ARG cc_start: 0.6833 (ttm110) cc_final: 0.6211 (ttp80)
REVERT: A  247 MET cc_start: 0.8267 (mtp) cc_final: 0.8028 (mtm)
REVERT: B  153 ASP cc_start: 0.7386 (p0) cc_final: 0.7123 (p0)
REVERT: B  217 MET cc_start: 0.6130 (ptt) cc_final: 0.5916 (ptt)
REVERT: B  219 ARG cc_start: 0.7629 (ttm-80) cc_final: 0.7427 (mtp180)
REVERT: B  280 LYS cc_start: 0.8052 (tttp) cc_final: 0.7566 (ttmt)
REVERT: G   38 MET cc_start: 0.7038 (ttp) cc_final: 0.6717 (tpt)
REVERT: S  110 PHE cc_start: 0.5871 (t80) cc_final: 0.5240 (t80)
REVERT: S  228 TYR cc_start: 0.7489 (m-80) cc_final: 0.6711 (m-80)
  outliers start: 0
  outliers final: 0
  residues processed: 178
  average time/residue: 1.1931
  time to fit residues: 227.7407
Evaluate side-chains
  104 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 104
  time to evaluate  : 0.888 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 110
   random chunks:
   chunk 92 optimal weight:    8.9990
   chunk 83 optimal weight:   10.0000
   chunk 46 optimal weight:    9.9990
   chunk 28 optimal weight:    0.3980
   chunk 56 optimal weight:   30.0000
   chunk 44 optimal weight:    2.9990
   chunk 86 optimal weight:    0.7980
   chunk 33 optimal weight:    4.9990
   chunk 52 optimal weight:    0.9990
   chunk 64 optimal weight:    4.9990
   chunk 99 optimal weight:   30.0000
   overall best weight:    2.0386

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

Flipped N/Q/H residues before XYZ refinement:
A 204 GLN
A 331 ASN
B  91 HIS
R 181 HIS

Total number of N/Q/H flips: 4

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4416 r_free = 0.4416 target = 0.218830 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 52)----------------|
| r_work = 0.3614 r_free = 0.3614 target = 0.129422 restraints weight = 9155.960|
|-----------------------------------------------------------------------------|
r_work (start): 0.3486 rms_B_bonded: 3.28
r_work: 0.3288 rms_B_bonded: 3.64 restraints_weight: 0.5000
r_work (final): 0.3288
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.5818
moved from start:          0.2342

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.066   9032  Z= 0.226
  Angle     :  0.637   7.527  12256  Z= 0.335
  Chirality :  0.045   0.173   1408
  Planarity :  0.004   0.037   1529
  Dihedral  :  4.891  49.159   1287
  Min Nonbonded Distance : 2.491

Molprobity Statistics.
  All-atom Clashscore : 5.64
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.69 %
    Favored  : 97.31 %
  Rotamer:
    Outliers :  3.73 %
    Allowed  : 14.70 %
    Favored  : 81.58 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 3.33 %
    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: -0.63 (0.24), residues: 1116
  helix:  1.47 (0.26), residues: 403
  sheet: -1.02 (0.30), residues: 273
  loop : -1.79 (0.26), residues: 440

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.015   0.002   TRP B  82 
 HIS   0.009   0.001   HIS R 293 
 PHE   0.018   0.002   PHE A 196 
 TYR   0.019   0.002   TYR S 227 
 ARG   0.004   0.000   ARG S 160 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.05113 (  439)
  hydrogen bonds       : angle       4.69604 ( 1260)
  SS BOND              : bond        0.00061 (    1)
  SS BOND              : angle       0.64111 (    2)
  covalent geometry    : bond        0.00548 ( 9031)
  covalent geometry    : angle       0.63734 (12254)

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

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

  2232 Ramachandran restraints generated.
    1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2232 Ramachandran restraints generated.
    1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  144 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 35
    poor density    : 109
  time to evaluate  : 0.893 
Fit side-chains
   revert: symmetry clash
REVERT: A  247 MET cc_start: 0.6818 (mtp) cc_final: 0.6535 (mtm)
REVERT: A  275 GLU cc_start: 0.7928 (tp30) cc_final: 0.7427 (tp30)
REVERT: A  308 GLU cc_start: 0.7622 (mt-10) cc_final: 0.7369 (mt-10)
REVERT: A  341 ASP cc_start: 0.6727 (t0) cc_final: 0.6495 (t0)
REVERT: B  105 TYR cc_start: 0.8058 (OUTLIER) cc_final: 0.7753 (t80)
REVERT: B  111 TYR cc_start: 0.7095 (m-80) cc_final: 0.6761 (m-80)
REVERT: B  217 MET cc_start: 0.5270 (ptt) cc_final: 0.4612 (ttt)
REVERT: B  219 ARG cc_start: 0.7568 (ttm-80) cc_final: 0.7179 (mtp180)
REVERT: B  262 MET cc_start: 0.6526 (OUTLIER) cc_final: 0.5344 (mmt)
REVERT: B  280 LYS cc_start: 0.7248 (tttp) cc_final: 0.6536 (ttmt)
REVERT: B  323 ASP cc_start: 0.6852 (m-30) cc_final: 0.6628 (m-30)
REVERT: R   59 LEU cc_start: 0.7039 (OUTLIER) cc_final: 0.6513 (mm)
REVERT: R  117 LEU cc_start: 0.5853 (OUTLIER) cc_final: 0.5495 (mp)
REVERT: S   87 ARG cc_start: 0.6264 (ptp-170) cc_final: 0.5876 (mmt90)
REVERT: S  150 THR cc_start: 0.7084 (p) cc_final: 0.6848 (t)
REVERT: S  160 ARG cc_start: 0.8262 (ttp80) cc_final: 0.7776 (ttt90)
REVERT: S  206 SER cc_start: 0.4927 (t) cc_final: 0.4477 (p)
REVERT: S  228 TYR cc_start: 0.6498 (m-80) cc_final: 0.5719 (m-80)
REVERT: S  230 MET cc_start: 0.6227 (OUTLIER) cc_final: 0.5999 (ttp)
  outliers start: 35
  outliers final: 17
  residues processed: 127
  average time/residue: 0.9487
  time to fit residues: 130.6895
Evaluate side-chains
  113 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 22
    poor density    : 91
  time to evaluate  : 0.983 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   35 LYS
Chi-restraints excluded: chain A residue  310 LEU
Chi-restraints excluded: chain A residue  316 THR
Chi-restraints excluded: chain A residue  328 ASP
Chi-restraints excluded: chain B residue   65 THR
Chi-restraints excluded: chain B residue  105 TYR
Chi-restraints excluded: chain B residue  114 CYS
Chi-restraints excluded: chain B residue  161 SER
Chi-restraints excluded: chain B residue  187 VAL
Chi-restraints excluded: chain B residue  232 ILE
Chi-restraints excluded: chain B residue  262 MET
Chi-restraints excluded: chain B residue  275 SER
Chi-restraints excluded: chain B residue  331 SER
Chi-restraints excluded: chain G residue   58 GLU
Chi-restraints excluded: chain R residue   59 LEU
Chi-restraints excluded: chain R residue  117 LEU
Chi-restraints excluded: chain R residue  130 ASP
Chi-restraints excluded: chain R residue  177 GLU
Chi-restraints excluded: chain R residue  289 ILE
Chi-restraints excluded: chain R residue  299 VAL
Chi-restraints excluded: chain S residue    2 VAL
Chi-restraints excluded: chain S residue  230 MET
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 110
   random chunks:
   chunk 91 optimal weight:    8.9990
   chunk 92 optimal weight:    0.8980
   chunk 36 optimal weight:    5.9990
   chunk 65 optimal weight:    4.9990
   chunk 20 optimal weight:    0.9990
   chunk 38 optimal weight:    2.9990
   chunk 45 optimal weight:    2.9990
   chunk 22 optimal weight:    8.9990
   chunk 88 optimal weight:    0.0050
   chunk 71 optimal weight:    0.9980
   chunk 66 optimal weight:    0.7980
   overall best weight:    0.7396

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

Flipped N/Q/H residues before XYZ refinement:
A  52 GLN
R 314 GLN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4425 r_free = 0.4425 target = 0.220656 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 63)----------------|
| r_work = 0.3634 r_free = 0.3634 target = 0.132147 restraints weight = 9263.598|
|-----------------------------------------------------------------------------|
r_work (start): 0.3520 rms_B_bonded: 3.27
r_work: 0.3326 rms_B_bonded: 3.68 restraints_weight: 0.5000
r_work (final): 0.3326
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.5699
moved from start:          0.2749

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.026   9032  Z= 0.119
  Angle     :  0.525   8.166  12256  Z= 0.274
  Chirality :  0.042   0.177   1408
  Planarity :  0.003   0.035   1529
  Dihedral  :  4.523  49.177   1287
  Min Nonbonded Distance : 2.456

Molprobity Statistics.
  All-atom Clashscore : 5.47
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.24 %
    Favored  : 97.76 %
  Rotamer:
    Outliers :  3.09 %
    Allowed  : 17.47 %
    Favored  : 79.45 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 3.33 %
    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: -0.13 (0.25), residues: 1116
  helix:  1.88 (0.26), residues: 401
  sheet: -0.77 (0.30), residues: 280
  loop : -1.50 (0.27), residues: 435

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.018   0.001   TRP B  82 
 HIS   0.008   0.001   HIS R 293 
 PHE   0.010   0.001   PHE A 274 
 TYR   0.015   0.001   TYR S 190 
 ARG   0.003   0.000   ARG B  42 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03991 (  439)
  hydrogen bonds       : angle       4.29371 ( 1260)
  SS BOND              : bond        0.00152 (    1)
  SS BOND              : angle       0.27907 (    2)
  covalent geometry    : bond        0.00263 ( 9031)
  covalent geometry    : angle       0.52466 (12254)

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

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

  2232 Ramachandran restraints generated.
    1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2232 Ramachandran restraints generated.
    1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  135 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 29
    poor density    : 106
  time to evaluate  : 0.971 
Fit side-chains
   revert: symmetry clash
REVERT: A  308 GLU cc_start: 0.7493 (mt-10) cc_final: 0.7231 (mt-10)
REVERT: A  341 ASP cc_start: 0.6537 (t0) cc_final: 0.6219 (t0)
REVERT: B  105 TYR cc_start: 0.7939 (OUTLIER) cc_final: 0.7609 (t80)
REVERT: B  111 TYR cc_start: 0.7092 (m-80) cc_final: 0.6755 (m-80)
REVERT: B  135 VAL cc_start: 0.6829 (OUTLIER) cc_final: 0.6507 (p)
REVERT: B  138 GLU cc_start: 0.7746 (mt-10) cc_final: 0.6676 (mp0)
REVERT: B  217 MET cc_start: 0.5174 (ptt) cc_final: 0.4859 (ptm)
REVERT: B  219 ARG cc_start: 0.7608 (ttm-80) cc_final: 0.7225 (mtp180)
REVERT: B  280 LYS cc_start: 0.7157 (tttp) cc_final: 0.6388 (ttmt)
REVERT: B  323 ASP cc_start: 0.6810 (m-30) cc_final: 0.6593 (m-30)
REVERT: R   59 LEU cc_start: 0.6796 (OUTLIER) cc_final: 0.6185 (mm)
REVERT: S   87 ARG cc_start: 0.6141 (ptp-170) cc_final: 0.5761 (mmt90)
REVERT: S  150 THR cc_start: 0.7072 (p) cc_final: 0.6826 (t)
REVERT: S  160 ARG cc_start: 0.8230 (ttp80) cc_final: 0.7778 (ttt180)
REVERT: S  206 SER cc_start: 0.5021 (t) cc_final: 0.4666 (p)
REVERT: S  228 TYR cc_start: 0.6396 (m-80) cc_final: 0.5626 (m-80)
REVERT: S  230 MET cc_start: 0.5991 (OUTLIER) cc_final: 0.5571 (ttp)
  outliers start: 29
  outliers final: 14
  residues processed: 124
  average time/residue: 0.9749
  time to fit residues: 131.1232
Evaluate side-chains
  117 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 18
    poor density    : 99
  time to evaluate  : 1.002 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   18 MET
Chi-restraints excluded: chain A residue   28 GLU
Chi-restraints excluded: chain A residue  305 CYS
Chi-restraints excluded: chain A residue  316 THR
Chi-restraints excluded: chain A residue  328 ASP
Chi-restraints excluded: chain B residue   65 THR
Chi-restraints excluded: chain B residue  105 TYR
Chi-restraints excluded: chain B residue  114 CYS
Chi-restraints excluded: chain B residue  135 VAL
Chi-restraints excluded: chain B residue  147 SER
Chi-restraints excluded: chain B residue  161 SER
Chi-restraints excluded: chain B residue  187 VAL
Chi-restraints excluded: chain B residue  274 THR
Chi-restraints excluded: chain R residue   59 LEU
Chi-restraints excluded: chain R residue  177 GLU
Chi-restraints excluded: chain R residue  289 ILE
Chi-restraints excluded: chain S residue    2 VAL
Chi-restraints excluded: chain S residue  230 MET
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 110
   random chunks:
   chunk 16 optimal weight:    4.9990
   chunk 47 optimal weight:    4.9990
   chunk 40 optimal weight:    3.9990
   chunk 70 optimal weight:    0.9980
   chunk 38 optimal weight:   10.0000
   chunk 90 optimal weight:    4.9990
   chunk 71 optimal weight:    3.9990
   chunk 53 optimal weight:    5.9990
   chunk 24 optimal weight:    9.9990
   chunk 18 optimal weight:    2.9990
   chunk 57 optimal weight:    6.9990
   overall best weight:    3.3988

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

Flipped N/Q/H residues before XYZ refinement:
A 204 GLN
B  88 ASN
B 125 ASN
S  39 GLN
S 179 GLN

Total number of N/Q/H flips: 5

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4368 r_free = 0.4368 target = 0.213491 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 56)----------------|
| r_work = 0.3528 r_free = 0.3528 target = 0.122585 restraints weight = 9326.861|
|-----------------------------------------------------------------------------|
r_work (start): 0.3426 rms_B_bonded: 3.29
r_work: 0.3216 rms_B_bonded: 3.64 restraints_weight: 0.5000
r_work (final): 0.3216
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.5884
moved from start:          0.3380

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.008   0.095   9032  Z= 0.333
  Angle     :  0.700   9.125  12256  Z= 0.364
  Chirality :  0.049   0.195   1408
  Planarity :  0.004   0.042   1529
  Dihedral  :  5.108  43.315   1287
  Min Nonbonded Distance : 2.406

Molprobity Statistics.
  All-atom Clashscore : 7.18
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.03 %
    Favored  : 95.97 %
  Rotamer:
    Outliers :  3.83 %
    Allowed  : 17.68 %
    Favored  : 78.49 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 3.33 %
    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: -0.61 (0.24), residues: 1116
  helix:  1.35 (0.26), residues: 401
  sheet: -1.02 (0.29), residues: 287
  loop : -1.61 (0.27), residues: 428

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.011   0.002   TRP R 176 
 HIS   0.008   0.002   HIS R 293 
 PHE   0.019   0.002   PHE A 189 
 TYR   0.018   0.002   TYR R  62 
 ARG   0.006   0.001   ARG R 277 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.05609 (  439)
  hydrogen bonds       : angle       4.68500 ( 1260)
  SS BOND              : bond        0.00298 (    1)
  SS BOND              : angle       0.86981 (    2)
  covalent geometry    : bond        0.00821 ( 9031)
  covalent geometry    : angle       0.69947 (12254)

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

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

  2232 Ramachandran restraints generated.
    1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2232 Ramachandran restraints generated.
    1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  146 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 36
    poor density    : 110
  time to evaluate  : 0.895 
Fit side-chains
   revert: symmetry clash
REVERT: A  208 ARG cc_start: 0.5428 (ttm110) cc_final: 0.4492 (ttp80)
REVERT: A  308 GLU cc_start: 0.7584 (mt-10) cc_final: 0.7287 (mt-10)
REVERT: A  341 ASP cc_start: 0.6750 (t0) cc_final: 0.6440 (t0)
REVERT: B  105 TYR cc_start: 0.8051 (OUTLIER) cc_final: 0.7617 (t80)
REVERT: B  217 MET cc_start: 0.5757 (ptt) cc_final: 0.5321 (ptm)
REVERT: B  219 ARG cc_start: 0.7388 (ttm-80) cc_final: 0.7062 (mtp180)
REVERT: B  280 LYS cc_start: 0.6949 (tttp) cc_final: 0.6178 (ttmt)
REVERT: B  323 ASP cc_start: 0.6842 (m-30) cc_final: 0.6624 (m-30)
REVERT: R   59 LEU cc_start: 0.7011 (OUTLIER) cc_final: 0.6440 (mm)
REVERT: R  117 LEU cc_start: 0.5783 (OUTLIER) cc_final: 0.5458 (mp)
REVERT: S   87 ARG cc_start: 0.6054 (ptp-170) cc_final: 0.5658 (mpt-90)
REVERT: S  150 THR cc_start: 0.7085 (p) cc_final: 0.6819 (t)
REVERT: S  160 ARG cc_start: 0.8241 (ttp80) cc_final: 0.7934 (ttt180)
REVERT: S  206 SER cc_start: 0.4992 (t) cc_final: 0.4624 (p)
REVERT: S  228 TYR cc_start: 0.6364 (m-80) cc_final: 0.5695 (m-80)
REVERT: S  230 MET cc_start: 0.6174 (OUTLIER) cc_final: 0.5966 (ttp)
  outliers start: 36
  outliers final: 20
  residues processed: 136
  average time/residue: 0.9914
  time to fit residues: 145.7029
Evaluate side-chains
  122 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 24
    poor density    : 98
  time to evaluate  : 0.993 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   18 MET
Chi-restraints excluded: chain A residue   28 GLU
Chi-restraints excluded: chain A residue   35 LYS
Chi-restraints excluded: chain A residue  310 LEU
Chi-restraints excluded: chain A residue  316 THR
Chi-restraints excluded: chain A residue  328 ASP
Chi-restraints excluded: chain B residue  105 TYR
Chi-restraints excluded: chain B residue  112 VAL
Chi-restraints excluded: chain B residue  114 CYS
Chi-restraints excluded: chain B residue  158 VAL
Chi-restraints excluded: chain B residue  275 SER
Chi-restraints excluded: chain B residue  331 SER
Chi-restraints excluded: chain R residue   59 LEU
Chi-restraints excluded: chain R residue   79 SER
Chi-restraints excluded: chain R residue  117 LEU
Chi-restraints excluded: chain R residue  130 ASP
Chi-restraints excluded: chain R residue  166 MET
Chi-restraints excluded: chain R residue  177 GLU
Chi-restraints excluded: chain R residue  289 ILE
Chi-restraints excluded: chain R residue  299 VAL
Chi-restraints excluded: chain R residue  307 ARG
Chi-restraints excluded: chain S residue    2 VAL
Chi-restraints excluded: chain S residue  178 LEU
Chi-restraints excluded: chain S residue  230 MET
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 110
   random chunks:
   chunk 61 optimal weight:    0.9980
   chunk 60 optimal weight:    0.9980
   chunk 28 optimal weight:    0.6980
   chunk 67 optimal weight:    0.9980
   chunk 22 optimal weight:    6.9990
   chunk 48 optimal weight:    0.6980
   chunk 88 optimal weight:    9.9990
   chunk 87 optimal weight:   20.0000
   chunk 105 optimal weight:    7.9990
   chunk 101 optimal weight:    6.9990
   chunk 27 optimal weight:    0.9980
   overall best weight:    0.8780

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

Flipped N/Q/H residues before XYZ refinement:
A 204 GLN
B 175 GLN
S  39 GLN
S 179 GLN

Total number of N/Q/H flips: 4

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4418 r_free = 0.4418 target = 0.219203 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 56)----------------|
| r_work = 0.3626 r_free = 0.3626 target = 0.130180 restraints weight = 9105.057|
|-----------------------------------------------------------------------------|
r_work (start): 0.3512 rms_B_bonded: 3.26
r_work: 0.3307 rms_B_bonded: 3.66 restraints_weight: 0.5000
r_work (final): 0.3307
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.5835
moved from start:          0.3570

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.029   9032  Z= 0.128
  Angle     :  0.550   9.579  12256  Z= 0.283
  Chirality :  0.042   0.154   1408
  Planarity :  0.003   0.038   1529
  Dihedral  :  4.619  47.075   1287
  Min Nonbonded Distance : 2.443

Molprobity Statistics.
  All-atom Clashscore : 6.10
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.24 %
    Favored  : 97.76 %
  Rotamer:
    Outliers :  3.19 %
    Allowed  : 19.17 %
    Favored  : 77.64 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 3.33 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.20 (0.25), residues: 1116
  helix:  1.72 (0.26), residues: 407
  sheet: -0.83 (0.29), residues: 283
  loop : -1.43 (0.28), residues: 426

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.016   0.001   TRP B  82 
 HIS   0.006   0.001   HIS R 293 
 PHE   0.014   0.001   PHE R  45 
 TYR   0.014   0.001   TYR S 190 
 ARG   0.007   0.000   ARG R 277 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.04057 (  439)
  hydrogen bonds       : angle       4.35993 ( 1260)
  SS BOND              : bond        0.00013 (    1)
  SS BOND              : angle       0.33858 (    2)
  covalent geometry    : bond        0.00290 ( 9031)
  covalent geometry    : angle       0.55020 (12254)

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

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

  2232 Ramachandran restraints generated.
    1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2232 Ramachandran restraints generated.
    1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  140 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 30
    poor density    : 110
  time to evaluate  : 0.965 
Fit side-chains
   revert: symmetry clash
REVERT: A  308 GLU cc_start: 0.7543 (mt-10) cc_final: 0.7178 (mt-10)
REVERT: A  341 ASP cc_start: 0.6643 (t0) cc_final: 0.6294 (t0)
REVERT: B   81 ILE cc_start: 0.7699 (OUTLIER) cc_final: 0.7382 (mt)
REVERT: B  105 TYR cc_start: 0.7996 (OUTLIER) cc_final: 0.7610 (t80)
REVERT: B  217 MET cc_start: 0.5877 (ptt) cc_final: 0.5489 (ptm)
REVERT: B  219 ARG cc_start: 0.7539 (ttm-80) cc_final: 0.7201 (mtp180)
REVERT: B  280 LYS cc_start: 0.7050 (tttp) cc_final: 0.6349 (ttmt)
REVERT: R   59 LEU cc_start: 0.6912 (OUTLIER) cc_final: 0.6344 (mm)
REVERT: R  117 LEU cc_start: 0.5566 (OUTLIER) cc_final: 0.5270 (mp)
REVERT: S   87 ARG cc_start: 0.6043 (ptp-170) cc_final: 0.5719 (mmt90)
REVERT: S  110 PHE cc_start: 0.3352 (t80) cc_final: 0.2960 (t80)
REVERT: S  150 THR cc_start: 0.7132 (p) cc_final: 0.6860 (t)
REVERT: S  160 ARG cc_start: 0.8260 (ttp80) cc_final: 0.8024 (ttt180)
REVERT: S  206 SER cc_start: 0.5056 (t) cc_final: 0.4669 (p)
REVERT: S  228 TYR cc_start: 0.6361 (m-80) cc_final: 0.5694 (m-80)
REVERT: S  230 MET cc_start: 0.6058 (OUTLIER) cc_final: 0.5759 (ttp)
  outliers start: 30
  outliers final: 12
  residues processed: 131
  average time/residue: 0.9399
  time to fit residues: 134.0008
Evaluate side-chains
  111 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 17
    poor density    : 94
  time to evaluate  : 1.239 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   18 MET
Chi-restraints excluded: chain A residue   28 GLU
Chi-restraints excluded: chain A residue  316 THR
Chi-restraints excluded: chain A residue  328 ASP
Chi-restraints excluded: chain B residue   81 ILE
Chi-restraints excluded: chain B residue  105 TYR
Chi-restraints excluded: chain B residue  114 CYS
Chi-restraints excluded: chain B residue  158 VAL
Chi-restraints excluded: chain B residue  275 SER
Chi-restraints excluded: chain R residue   59 LEU
Chi-restraints excluded: chain R residue  117 LEU
Chi-restraints excluded: chain R residue  130 ASP
Chi-restraints excluded: chain R residue  177 GLU
Chi-restraints excluded: chain R residue  295 CYS
Chi-restraints excluded: chain S residue    2 VAL
Chi-restraints excluded: chain S residue  178 LEU
Chi-restraints excluded: chain S residue  230 MET
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 110
   random chunks:
   chunk 27 optimal weight:    0.9990
   chunk 90 optimal weight:    2.9990
   chunk 25 optimal weight:    2.9990
   chunk 95 optimal weight:    6.9990
   chunk 81 optimal weight:    4.9990
   chunk 41 optimal weight:    9.9990
   chunk 107 optimal weight:    8.9990
   chunk 84 optimal weight:    0.9980
   chunk 51 optimal weight:    0.6980
   chunk 6 optimal weight:    0.4980
   chunk 52 optimal weight:    2.9990
   overall best weight:    1.2384

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

Flipped N/Q/H residues before XYZ refinement:
B 125 ASN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4511 r_free = 0.4511 target = 0.224503 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 53)----------------|
| r_work = 0.3739 r_free = 0.3739 target = 0.134859 restraints weight = 9266.577|
|-----------------------------------------------------------------------------|
r_work (start): 0.3600 rms_B_bonded: 3.27
r_work: 0.3373 rms_B_bonded: 3.69 restraints_weight: 0.5000
r_work (final): 0.3373
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.6113
moved from start:          0.3744

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.035   9032  Z= 0.149
  Angle     :  0.549   8.972  12256  Z= 0.282
  Chirality :  0.042   0.160   1408
  Planarity :  0.003   0.039   1529
  Dihedral  :  4.526  46.268   1287
  Min Nonbonded Distance : 2.480

Molprobity Statistics.
  All-atom Clashscore : 6.27
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.69 %
    Favored  : 97.31 %
  Rotamer:
    Outliers :  3.83 %
    Allowed  : 19.38 %
    Favored  : 76.78 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 3.33 %
    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: -0.07 (0.25), residues: 1116
  helix:  1.88 (0.26), residues: 405
  sheet: -0.84 (0.29), residues: 284
  loop : -1.34 (0.28), residues: 427

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.013   0.001   TRP B  82 
 HIS   0.006   0.001   HIS R 293 
 PHE   0.022   0.001   PHE S  68 
 TYR   0.013   0.001   TYR S 190 
 ARG   0.005   0.000   ARG R 277 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.04079 (  439)
  hydrogen bonds       : angle       4.31397 ( 1260)
  SS BOND              : bond        0.00068 (    1)
  SS BOND              : angle       0.39649 (    2)
  covalent geometry    : bond        0.00351 ( 9031)
  covalent geometry    : angle       0.54908 (12254)

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

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

  2232 Ramachandran restraints generated.
    1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2232 Ramachandran restraints generated.
    1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  140 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 36
    poor density    : 104
  time to evaluate  : 0.991 
Fit side-chains
   revert: symmetry clash
REVERT: A  308 GLU cc_start: 0.7710 (mt-10) cc_final: 0.7373 (mt-10)
REVERT: A  341 ASP cc_start: 0.6957 (t0) cc_final: 0.6564 (t0)
REVERT: B   81 ILE cc_start: 0.7955 (OUTLIER) cc_final: 0.7633 (mt)
REVERT: B  105 TYR cc_start: 0.8193 (OUTLIER) cc_final: 0.7763 (t80)
REVERT: B  137 ARG cc_start: 0.4972 (mmm160) cc_final: 0.4038 (tpp-160)
REVERT: B  217 MET cc_start: 0.6049 (ptt) cc_final: 0.5655 (ptm)
REVERT: B  219 ARG cc_start: 0.7541 (ttm-80) cc_final: 0.7200 (mtp180)
REVERT: B  280 LYS cc_start: 0.7217 (tttp) cc_final: 0.6495 (ttmt)
REVERT: R   59 LEU cc_start: 0.7046 (OUTLIER) cc_final: 0.6585 (mm)
REVERT: S   87 ARG cc_start: 0.6139 (ptp-170) cc_final: 0.5782 (mmt90)
REVERT: S  110 PHE cc_start: 0.3664 (t80) cc_final: 0.3223 (t80)
REVERT: S  150 THR cc_start: 0.7179 (p) cc_final: 0.6900 (t)
REVERT: S  160 ARG cc_start: 0.8195 (ttp80) cc_final: 0.7962 (ttt180)
REVERT: S  206 SER cc_start: 0.5190 (t) cc_final: 0.4816 (p)
REVERT: S  228 TYR cc_start: 0.6567 (m-80) cc_final: 0.5934 (m-80)
REVERT: S  230 MET cc_start: 0.6174 (OUTLIER) cc_final: 0.5959 (ttp)
  outliers start: 36
  outliers final: 21
  residues processed: 131
  average time/residue: 0.9741
  time to fit residues: 138.3059
Evaluate side-chains
  124 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 25
    poor density    : 99
  time to evaluate  : 0.886 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   18 MET
Chi-restraints excluded: chain A residue   28 GLU
Chi-restraints excluded: chain A residue  253 ILE
Chi-restraints excluded: chain A residue  305 CYS
Chi-restraints excluded: chain A residue  310 LEU
Chi-restraints excluded: chain A residue  316 THR
Chi-restraints excluded: chain A residue  328 ASP
Chi-restraints excluded: chain B residue   81 ILE
Chi-restraints excluded: chain B residue  105 TYR
Chi-restraints excluded: chain B residue  114 CYS
Chi-restraints excluded: chain B residue  158 VAL
Chi-restraints excluded: chain B residue  275 SER
Chi-restraints excluded: chain B residue  318 LEU
Chi-restraints excluded: chain G residue   58 GLU
Chi-restraints excluded: chain R residue   59 LEU
Chi-restraints excluded: chain R residue  130 ASP
Chi-restraints excluded: chain R residue  169 LEU
Chi-restraints excluded: chain R residue  177 GLU
Chi-restraints excluded: chain R residue  289 ILE
Chi-restraints excluded: chain R residue  295 CYS
Chi-restraints excluded: chain R residue  299 VAL
Chi-restraints excluded: chain S residue    2 VAL
Chi-restraints excluded: chain S residue  178 LEU
Chi-restraints excluded: chain S residue  226 VAL
Chi-restraints excluded: chain S residue  230 MET
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 110
   random chunks:
   chunk 76 optimal weight:    0.2980
   chunk 29 optimal weight:    0.9980
   chunk 39 optimal weight:   10.0000
   chunk 19 optimal weight:    0.7980
   chunk 106 optimal weight:   20.0000
   chunk 73 optimal weight:    7.9990
   chunk 12 optimal weight:    0.7980
   chunk 96 optimal weight:    9.9990
   chunk 28 optimal weight:    0.7980
   chunk 85 optimal weight:    3.9990
   chunk 10 optimal weight:    4.9990
   overall best weight:    0.7380

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

Flipped N/Q/H residues before XYZ refinement:
B  32 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4526 r_free = 0.4526 target = 0.225703 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 62)----------------|
| r_work = 0.3761 r_free = 0.3761 target = 0.135711 restraints weight = 9248.850|
|-----------------------------------------------------------------------------|
r_work (start): 0.3618 rms_B_bonded: 3.33
r_work: 0.3413 rms_B_bonded: 3.66 restraints_weight: 0.5000
r_work (final): 0.3413
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.6071
moved from start:          0.3917

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.024   9032  Z= 0.114
  Angle     :  0.524   9.214  12256  Z= 0.268
  Chirality :  0.042   0.206   1408
  Planarity :  0.003   0.036   1529
  Dihedral  :  4.369  46.636   1287
  Min Nonbonded Distance : 2.499

Molprobity Statistics.
  All-atom Clashscore : 6.04
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.97 %
    Favored  : 98.03 %
  Rotamer:
    Outliers :  3.73 %
    Allowed  : 20.13 %
    Favored  : 76.14 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 3.33 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.20 (0.25), residues: 1116
  helix:  2.07 (0.26), residues: 405
  sheet: -0.66 (0.29), residues: 277
  loop : -1.18 (0.29), residues: 434

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.015   0.001   TRP B  82 
 HIS   0.005   0.001   HIS R 293 
 PHE   0.020   0.001   PHE S 177 
 TYR   0.026   0.001   TYR R  62 
 ARG   0.005   0.000   ARG R 277 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03612 (  439)
  hydrogen bonds       : angle       4.20148 ( 1260)
  SS BOND              : bond        0.00001 (    1)
  SS BOND              : angle       0.21316 (    2)
  covalent geometry    : bond        0.00252 ( 9031)
  covalent geometry    : angle       0.52448 (12254)

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

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

  2232 Ramachandran restraints generated.
    1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2232 Ramachandran restraints generated.
    1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  140 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 35
    poor density    : 105
  time to evaluate  : 0.879 
Fit side-chains
REVERT: A  308 GLU cc_start: 0.7648 (mt-10) cc_final: 0.7263 (mt-10)
REVERT: A  341 ASP cc_start: 0.6945 (t0) cc_final: 0.6544 (t0)
REVERT: B   81 ILE cc_start: 0.7993 (OUTLIER) cc_final: 0.7739 (mp)
REVERT: B  105 TYR cc_start: 0.8144 (OUTLIER) cc_final: 0.7759 (t80)
REVERT: B  137 ARG cc_start: 0.5029 (mmm160) cc_final: 0.3941 (tpp-160)
REVERT: B  217 MET cc_start: 0.6144 (ptt) cc_final: 0.5758 (ptm)
REVERT: B  219 ARG cc_start: 0.7658 (ttm-80) cc_final: 0.7258 (mtp180)
REVERT: B  280 LYS cc_start: 0.7237 (tttp) cc_final: 0.6513 (ttmt)
REVERT: G   21 MET cc_start: 0.7812 (mtt) cc_final: 0.7476 (mtm)
REVERT: G   38 MET cc_start: 0.6450 (mmm) cc_final: 0.6205 (tpt)
REVERT: R   59 LEU cc_start: 0.6686 (OUTLIER) cc_final: 0.6252 (mm)
REVERT: S   87 ARG cc_start: 0.6060 (ptp-170) cc_final: 0.5776 (mmt90)
REVERT: S  110 PHE cc_start: 0.3861 (t80) cc_final: 0.3378 (t80)
REVERT: S  150 THR cc_start: 0.7211 (p) cc_final: 0.6940 (t)
REVERT: S  160 ARG cc_start: 0.8110 (ttp80) cc_final: 0.7897 (ttt180)
REVERT: S  206 SER cc_start: 0.5413 (t) cc_final: 0.5047 (p)
REVERT: S  228 TYR cc_start: 0.6623 (m-80) cc_final: 0.6032 (m-80)
  outliers start: 35
  outliers final: 20
  residues processed: 129
  average time/residue: 0.9782
  time to fit residues: 136.9302
Evaluate side-chains
  120 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 23
    poor density    : 97
  time to evaluate  : 0.884 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue    6 SER
Chi-restraints excluded: chain A residue   18 MET
Chi-restraints excluded: chain A residue  305 CYS
Chi-restraints excluded: chain A residue  316 THR
Chi-restraints excluded: chain A residue  328 ASP
Chi-restraints excluded: chain A residue  329 THR
Chi-restraints excluded: chain B residue   81 ILE
Chi-restraints excluded: chain B residue  105 TYR
Chi-restraints excluded: chain B residue  114 CYS
Chi-restraints excluded: chain B residue  158 VAL
Chi-restraints excluded: chain B residue  161 SER
Chi-restraints excluded: chain B residue  234 PHE
Chi-restraints excluded: chain B residue  275 SER
Chi-restraints excluded: chain B residue  318 LEU
Chi-restraints excluded: chain R residue   59 LEU
Chi-restraints excluded: chain R residue  130 ASP
Chi-restraints excluded: chain R residue  259 ILE
Chi-restraints excluded: chain R residue  289 ILE
Chi-restraints excluded: chain R residue  295 CYS
Chi-restraints excluded: chain R residue  299 VAL
Chi-restraints excluded: chain R residue  316 PHE
Chi-restraints excluded: chain S residue    2 VAL
Chi-restraints excluded: chain S residue  226 VAL
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 110
   random chunks:
   chunk 79 optimal weight:    3.9990
   chunk 67 optimal weight:    1.9990
   chunk 106 optimal weight:    1.9990
   chunk 34 optimal weight:    0.0470
   chunk 2 optimal weight:    1.9990
   chunk 3 optimal weight:    0.0570
   chunk 27 optimal weight:    0.5980
   chunk 44 optimal weight:    2.9990
   chunk 48 optimal weight:    0.7980
   chunk 105 optimal weight:    6.9990
   chunk 9 optimal weight:    1.9990
   overall best weight:    0.6998

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

Flipped N/Q/H residues before XYZ refinement:
B 125 ASN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4528 r_free = 0.4528 target = 0.225639 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 48)----------------|
| r_work = 0.3763 r_free = 0.3763 target = 0.135519 restraints weight = 9366.512|
|-----------------------------------------------------------------------------|
r_work (start): 0.3634 rms_B_bonded: 3.33
r_work: 0.3412 rms_B_bonded: 3.73 restraints_weight: 0.5000
r_work (final): 0.3412
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.6056
moved from start:          0.4033

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.027   9032  Z= 0.111
  Angle     :  0.518   9.291  12256  Z= 0.264
  Chirality :  0.041   0.208   1408
  Planarity :  0.003   0.036   1529
  Dihedral  :  4.250  45.269   1287
  Min Nonbonded Distance : 2.510

Molprobity Statistics.
  All-atom Clashscore : 6.04
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.33 %
    Favored  : 97.67 %
  Rotamer:
    Outliers :  2.98 %
    Allowed  : 20.66 %
    Favored  : 76.36 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 3.33 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.35 (0.26), residues: 1116
  helix:  2.18 (0.27), residues: 408
  sheet: -0.58 (0.29), residues: 276
  loop : -1.09 (0.29), residues: 432

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.014   0.001   TRP B  82 
 HIS   0.005   0.001   HIS R 293 
 PHE   0.018   0.001   PHE S 212 
 TYR   0.013   0.001   TYR S 190 
 ARG   0.007   0.000   ARG R 277 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03572 (  439)
  hydrogen bonds       : angle       4.13932 ( 1260)
  SS BOND              : bond        0.00045 (    1)
  SS BOND              : angle       0.15849 (    2)
  covalent geometry    : bond        0.00245 ( 9031)
  covalent geometry    : angle       0.51756 (12254)

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

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

  2232 Ramachandran restraints generated.
    1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2232 Ramachandran restraints generated.
    1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  130 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 28
    poor density    : 102
  time to evaluate  : 0.987 
Fit side-chains
REVERT: A  308 GLU cc_start: 0.7676 (mt-10) cc_final: 0.7289 (mt-10)
REVERT: A  341 ASP cc_start: 0.6960 (t0) cc_final: 0.6579 (t0)
REVERT: B   81 ILE cc_start: 0.8004 (OUTLIER) cc_final: 0.7755 (mp)
REVERT: B  105 TYR cc_start: 0.8166 (OUTLIER) cc_final: 0.7641 (t80)
REVERT: B  137 ARG cc_start: 0.4893 (mmm160) cc_final: 0.3844 (tpp-160)
REVERT: B  217 MET cc_start: 0.6371 (ptt) cc_final: 0.5939 (ptm)
REVERT: B  219 ARG cc_start: 0.7635 (ttm-80) cc_final: 0.7200 (mtp180)
REVERT: G   21 MET cc_start: 0.7796 (mtt) cc_final: 0.7435 (mtm)
REVERT: G   38 MET cc_start: 0.6369 (mmm) cc_final: 0.6056 (tpt)
REVERT: R   59 LEU cc_start: 0.6671 (OUTLIER) cc_final: 0.6233 (mm)
REVERT: S   87 ARG cc_start: 0.5727 (ptp-170) cc_final: 0.5471 (mmt90)
REVERT: S  110 PHE cc_start: 0.3796 (t80) cc_final: 0.3337 (t80)
REVERT: S  150 THR cc_start: 0.7198 (p) cc_final: 0.6935 (t)
REVERT: S  206 SER cc_start: 0.5332 (t) cc_final: 0.4967 (p)
REVERT: S  228 TYR cc_start: 0.6577 (m-80) cc_final: 0.5956 (m-80)
  outliers start: 28
  outliers final: 18
  residues processed: 123
  average time/residue: 0.9381
  time to fit residues: 125.7559
Evaluate side-chains
  115 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 21
    poor density    : 94
  time to evaluate  : 0.929 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue    6 SER
Chi-restraints excluded: chain A residue   18 MET
Chi-restraints excluded: chain A residue  305 CYS
Chi-restraints excluded: chain A residue  316 THR
Chi-restraints excluded: chain A residue  329 THR
Chi-restraints excluded: chain B residue   81 ILE
Chi-restraints excluded: chain B residue  105 TYR
Chi-restraints excluded: chain B residue  114 CYS
Chi-restraints excluded: chain B residue  158 VAL
Chi-restraints excluded: chain B residue  161 SER
Chi-restraints excluded: chain B residue  234 PHE
Chi-restraints excluded: chain B residue  275 SER
Chi-restraints excluded: chain B residue  318 LEU
Chi-restraints excluded: chain R residue   59 LEU
Chi-restraints excluded: chain R residue  130 ASP
Chi-restraints excluded: chain R residue  166 MET
Chi-restraints excluded: chain R residue  259 ILE
Chi-restraints excluded: chain R residue  295 CYS
Chi-restraints excluded: chain R residue  316 PHE
Chi-restraints excluded: chain S residue    2 VAL
Chi-restraints excluded: chain S residue  226 VAL
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 110
   random chunks:
   chunk 22 optimal weight:    5.9990
   chunk 105 optimal weight:    4.9990
   chunk 10 optimal weight:    0.0060
   chunk 48 optimal weight:    0.5980
   chunk 61 optimal weight:    4.9990
   chunk 13 optimal weight:    0.7980
   chunk 34 optimal weight:    0.9990
   chunk 11 optimal weight:    0.6980
   chunk 90 optimal weight:    2.9990
   chunk 79 optimal weight:    3.9990
   chunk 87 optimal weight:    6.9990
   overall best weight:    0.6198

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4535 r_free = 0.4535 target = 0.226491 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 60)----------------|
| r_work = 0.3773 r_free = 0.3773 target = 0.136445 restraints weight = 9293.357|
|-----------------------------------------------------------------------------|
r_work (start): 0.3639 rms_B_bonded: 3.32
r_work: 0.3416 rms_B_bonded: 3.74 restraints_weight: 0.5000
r_work (final): 0.3416
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.6138
moved from start:          0.4152

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.032   9032  Z= 0.109
  Angle     :  0.533  16.348  12256  Z= 0.269
  Chirality :  0.041   0.208   1408
  Planarity :  0.003   0.036   1529
  Dihedral  :  4.184  43.439   1287
  Min Nonbonded Distance : 2.509

Molprobity Statistics.
  All-atom Clashscore : 6.27
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.15 %
    Favored  : 97.85 %
  Rotamer:
    Outliers :  2.88 %
    Allowed  : 21.41 %
    Favored  : 75.72 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 3.33 %
    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:  0.47 (0.26), residues: 1116
  helix:  2.24 (0.27), residues: 406
  sheet: -0.46 (0.30), residues: 275
  loop : -1.01 (0.29), residues: 435

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.014   0.001   TRP B  82 
 HIS   0.005   0.001   HIS R 293 
 PHE   0.026   0.001   PHE S  68 
 TYR   0.012   0.001   TYR S 190 
 ARG   0.005   0.000   ARG R 277 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03623 (  439)
  hydrogen bonds       : angle       4.16924 ( 1260)
  SS BOND              : bond        0.00040 (    1)
  SS BOND              : angle       0.17745 (    2)
  covalent geometry    : bond        0.00239 ( 9031)
  covalent geometry    : angle       0.53353 (12254)

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

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

  2232 Ramachandran restraints generated.
    1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2232 Ramachandran restraints generated.
    1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  130 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 27
    poor density    : 103
  time to evaluate  : 0.871 
Fit side-chains
REVERT: A  308 GLU cc_start: 0.7696 (mt-10) cc_final: 0.7338 (mt-10)
REVERT: A  341 ASP cc_start: 0.7068 (t0) cc_final: 0.6673 (t0)
REVERT: B   81 ILE cc_start: 0.8014 (OUTLIER) cc_final: 0.7776 (mp)
REVERT: B  105 TYR cc_start: 0.8220 (OUTLIER) cc_final: 0.7676 (t80)
REVERT: B  137 ARG cc_start: 0.5133 (mmm160) cc_final: 0.4069 (tpp-160)
REVERT: B  217 MET cc_start: 0.6478 (ptt) cc_final: 0.5978 (ptm)
REVERT: B  219 ARG cc_start: 0.7666 (ttm-80) cc_final: 0.7231 (mtp180)
REVERT: G   21 MET cc_start: 0.7801 (mtt) cc_final: 0.7431 (mtm)
REVERT: G   38 MET cc_start: 0.6484 (mmm) cc_final: 0.6167 (tpt)
REVERT: R   59 LEU cc_start: 0.6836 (OUTLIER) cc_final: 0.6406 (mm)
REVERT: S   87 ARG cc_start: 0.5477 (ptp-170) cc_final: 0.5263 (mmt90)
REVERT: S  110 PHE cc_start: 0.3884 (t80) cc_final: 0.3413 (t80)
REVERT: S  150 THR cc_start: 0.7212 (p) cc_final: 0.6945 (t)
REVERT: S  206 SER cc_start: 0.5322 (t) cc_final: 0.4902 (p)
REVERT: S  228 TYR cc_start: 0.6512 (m-80) cc_final: 0.5980 (m-80)
  outliers start: 27
  outliers final: 18
  residues processed: 122
  average time/residue: 0.9248
  time to fit residues: 123.0565
Evaluate side-chains
  111 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 21
    poor density    : 90
  time to evaluate  : 0.936 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue    6 SER
Chi-restraints excluded: chain A residue   18 MET
Chi-restraints excluded: chain A residue  305 CYS
Chi-restraints excluded: chain A residue  316 THR
Chi-restraints excluded: chain A residue  329 THR
Chi-restraints excluded: chain B residue   81 ILE
Chi-restraints excluded: chain B residue  105 TYR
Chi-restraints excluded: chain B residue  114 CYS
Chi-restraints excluded: chain B residue  158 VAL
Chi-restraints excluded: chain B residue  161 SER
Chi-restraints excluded: chain B residue  234 PHE
Chi-restraints excluded: chain B residue  275 SER
Chi-restraints excluded: chain R residue   59 LEU
Chi-restraints excluded: chain R residue  130 ASP
Chi-restraints excluded: chain R residue  166 MET
Chi-restraints excluded: chain R residue  259 ILE
Chi-restraints excluded: chain R residue  295 CYS
Chi-restraints excluded: chain R residue  316 PHE
Chi-restraints excluded: chain S residue    2 VAL
Chi-restraints excluded: chain S residue  194 ASN
Chi-restraints excluded: chain S residue  226 VAL
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 110
   random chunks:
   chunk 31 optimal weight:    1.9990
   chunk 77 optimal weight:    2.9990
   chunk 52 optimal weight:    0.9990
   chunk 62 optimal weight:    2.9990
   chunk 78 optimal weight:    0.9990
   chunk 89 optimal weight:    5.9990
   chunk 109 optimal weight:    0.0470
   chunk 98 optimal weight:    0.9990
   chunk 57 optimal weight:    6.9990
   chunk 51 optimal weight:    4.9990
   chunk 18 optimal weight:    2.9990
   overall best weight:    1.0086

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4522 r_free = 0.4522 target = 0.224901 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 58)----------------|
| r_work = 0.3745 r_free = 0.3745 target = 0.134054 restraints weight = 9220.508|
|-----------------------------------------------------------------------------|
r_work (start): 0.3610 rms_B_bonded: 3.31
r_work: 0.3409 rms_B_bonded: 3.62 restraints_weight: 0.5000
r_work (final): 0.3409
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.6079
moved from start:          0.4181

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.038   9032  Z= 0.132
  Angle     :  0.545  12.487  12256  Z= 0.276
  Chirality :  0.042   0.202   1408
  Planarity :  0.003   0.036   1529
  Dihedral  :  4.222  41.083   1287
  Min Nonbonded Distance : 2.480

Molprobity Statistics.
  All-atom Clashscore : 5.98
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.51 %
    Favored  : 97.49 %
  Rotamer:
    Outliers :  2.34 %
    Allowed  : 22.36 %
    Favored  : 75.29 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 3.33 %
    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:  0.45 (0.26), residues: 1116
  helix:  2.20 (0.27), residues: 408
  sheet: -0.45 (0.30), residues: 276
  loop : -1.02 (0.29), residues: 432

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.011   0.001   TRP B  82 
 HIS   0.005   0.001   HIS R 293 
 PHE   0.030   0.001   PHE S 212 
 TYR   0.013   0.001   TYR S 190 
 ARG   0.004   0.000   ARG R 277 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03854 (  439)
  hydrogen bonds       : angle       4.23363 ( 1260)
  SS BOND              : bond        0.00130 (    1)
  SS BOND              : angle       0.25171 (    2)
  covalent geometry    : bond        0.00305 ( 9031)
  covalent geometry    : angle       0.54480 (12254)

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

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

  2232 Ramachandran restraints generated.
    1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2232 Ramachandran restraints generated.
    1116 Oldfield, 0 Emsley, 1116 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  124 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 22
    poor density    : 102
  time to evaluate  : 0.879 
Fit side-chains
REVERT: A  308 GLU cc_start: 0.7665 (mt-10) cc_final: 0.7296 (mt-10)
REVERT: A  341 ASP cc_start: 0.6939 (t0) cc_final: 0.6540 (t0)
REVERT: B   81 ILE cc_start: 0.7985 (OUTLIER) cc_final: 0.7744 (mp)
REVERT: B  137 ARG cc_start: 0.5087 (mmm160) cc_final: 0.4039 (tpp-160)
REVERT: B  217 MET cc_start: 0.6542 (ptt) cc_final: 0.6068 (ptm)
REVERT: B  219 ARG cc_start: 0.7687 (ttm-80) cc_final: 0.7286 (mtp180)
REVERT: G   21 MET cc_start: 0.7807 (mtt) cc_final: 0.7442 (mtm)
REVERT: G   38 MET cc_start: 0.6646 (mmm) cc_final: 0.6300 (tpt)
REVERT: R   59 LEU cc_start: 0.6866 (OUTLIER) cc_final: 0.6394 (mm)
REVERT: S   87 ARG cc_start: 0.5649 (ptp-170) cc_final: 0.5413 (mmt90)
REVERT: S  110 PHE cc_start: 0.3957 (t80) cc_final: 0.3476 (t80)
REVERT: S  150 THR cc_start: 0.7242 (p) cc_final: 0.6965 (t)
REVERT: S  206 SER cc_start: 0.5487 (t) cc_final: 0.5093 (p)
REVERT: S  228 TYR cc_start: 0.6463 (m-80) cc_final: 0.5857 (m-80)
  outliers start: 22
  outliers final: 18
  residues processed: 119
  average time/residue: 0.9473
  time to fit residues: 122.6087
Evaluate side-chains
  115 residues out of total 980 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 20
    poor density    : 95
  time to evaluate  : 0.868 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue    6 SER
Chi-restraints excluded: chain A residue   18 MET
Chi-restraints excluded: chain A residue  305 CYS
Chi-restraints excluded: chain A residue  316 THR
Chi-restraints excluded: chain A residue  329 THR
Chi-restraints excluded: chain B residue   81 ILE
Chi-restraints excluded: chain B residue  114 CYS
Chi-restraints excluded: chain B residue  158 VAL
Chi-restraints excluded: chain B residue  161 SER
Chi-restraints excluded: chain B residue  234 PHE
Chi-restraints excluded: chain B residue  275 SER
Chi-restraints excluded: chain R residue   59 LEU
Chi-restraints excluded: chain R residue  130 ASP
Chi-restraints excluded: chain R residue  166 MET
Chi-restraints excluded: chain R residue  259 ILE
Chi-restraints excluded: chain R residue  295 CYS
Chi-restraints excluded: chain R residue  316 PHE
Chi-restraints excluded: chain S residue    2 VAL
Chi-restraints excluded: chain S residue  194 ASN
Chi-restraints excluded: chain S residue  226 VAL
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 110
   random chunks:
   chunk 33 optimal weight:    3.9990
   chunk 30 optimal weight:    0.9980
   chunk 22 optimal weight:    7.9990
   chunk 68 optimal weight:    0.8980
   chunk 59 optimal weight:    0.9990
   chunk 13 optimal weight:    1.9990
   chunk 83 optimal weight:   20.0000
   chunk 32 optimal weight:    0.9980
   chunk 87 optimal weight:    5.9990
   chunk 64 optimal weight:    0.8980
   chunk 23 optimal weight:    7.9990
   overall best weight:    0.9582

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4526 r_free = 0.4526 target = 0.225266 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 62)----------------|
| r_work = 0.3748 r_free = 0.3748 target = 0.134270 restraints weight = 9306.848|
|-----------------------------------------------------------------------------|
r_work (start): 0.3611 rms_B_bonded: 3.31
r_work: 0.3408 rms_B_bonded: 3.65 restraints_weight: 0.5000
r_work (final): 0.3408
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.6067
moved from start:          0.4285

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.035   9032  Z= 0.127
  Angle     :  0.535   9.562  12256  Z= 0.273
  Chirality :  0.042   0.215   1408
  Planarity :  0.003   0.037   1529
  Dihedral  :  4.219  38.935   1287
  Min Nonbonded Distance : 2.492

Molprobity Statistics.
  All-atom Clashscore : 6.15
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.33 %
    Favored  : 97.67 %
  Rotamer:
    Outliers :  2.66 %
    Allowed  : 22.26 %
    Favored  : 75.08 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 3.33 %
    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:  0.51 (0.26), residues: 1116
  helix:  2.22 (0.27), residues: 408
  sheet: -0.40 (0.30), residues: 276
  loop : -0.98 (0.29), residues: 432

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.011   0.001   TRP B  82 
 HIS   0.004   0.001   HIS R 293 
 PHE   0.029   0.001   PHE S 212 
 TYR   0.013   0.001   TYR S 190 
 ARG   0.004   0.000   ARG R 277 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03797 (  439)
  hydrogen bonds       : angle       4.24187 ( 1260)
  SS BOND              : bond        0.00102 (    1)
  SS BOND              : angle       0.23266 (    2)
  covalent geometry    : bond        0.00291 ( 9031)
  covalent geometry    : angle       0.53501 (12254)
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 7469.82 seconds
wall clock time: 129 minutes 31.07 seconds (7771.07 seconds total)