Starting phenix.real_space_refine
on Wed Mar 12 14:05:38 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/7o6q_12740/03_2025/7o6q_12740.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/7o6q_12740/03_2025/7o6q_12740.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=1.88
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/cci-nas-00/data/ceres_data/7o6q_12740/03_2025/7o6q_12740.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/7o6q_12740/03_2025/7o6q_12740.map"
    model {
      file = "/net/cci-nas-00/data/ceres_data/7o6q_12740/03_2025/7o6q_12740.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/7o6q_12740/03_2025/7o6q_12740.cif"
  }
  resolution = 1.88
  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=   0.005 sd=   0.042
Set stop_for_unknowns flag
  Set to: True
Assert model is a single copy model
Assert all atoms have isotropic ADPs
Construct map_model_manager
Extract box with map and model
Check model and map are aligned
Set scattering table
  Set to: electron
  Number of scattering types: 4
    Type Number    sf(0)   Gaussians
     S      40      5.16       5
     C    4777      2.51       5
     N    1323      2.21       5
     O    1859      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 4 residue(s): 0.03s

  Monomer Library directory:
    "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5624/modules/chem_data/mon_lib"
  Total number of atoms: 7999
  Number of models: 1
  Model: ""
    Number of chains: 8
    Chain: "A"
      Number of atoms: 1902
      Number of conformers: 2
      Conformer: "A"
        Number of residues, atoms: 248, 1813
          Classifications: {'peptide': 248}
          Link IDs: {'PTRANS': 4, 'TRANS': 243}
          Chain breaks: 1
      Conformer: "B"
        Number of residues, atoms: 248, 1813
          Classifications: {'peptide': 248}
          Link IDs: {'PTRANS': 4, 'TRANS': 243}
          Chain breaks: 1
          bond proxies already assigned to first conformer: 1736
    Chain: "B"
      Number of atoms: 1879
      Number of conformers: 2
      Conformer: "A"
        Number of residues, atoms: 248, 1813
          Classifications: {'peptide': 248}
          Link IDs: {'PTRANS': 4, 'TRANS': 243}
          Chain breaks: 1
      Conformer: "B"
        Number of residues, atoms: 248, 1813
          Classifications: {'peptide': 248}
          Link IDs: {'PTRANS': 4, 'TRANS': 243}
          Chain breaks: 1
          bond proxies already assigned to first conformer: 1762
    Chain: "C"
      Number of atoms: 1917
      Number of conformers: 2
      Conformer: "A"
        Number of residues, atoms: 251, 1836
          Classifications: {'peptide': 251}
          Link IDs: {'PTRANS': 4, 'TRANS': 246}
          Chain breaks: 1
      Conformer: "B"
        Number of residues, atoms: 251, 1836
          Classifications: {'peptide': 251}
          Link IDs: {'PTRANS': 4, 'TRANS': 246}
          Chain breaks: 1
          bond proxies already assigned to first conformer: 1768
    Chain: "D"
      Number of atoms: 1902
      Number of conformers: 2
      Conformer: "A"
        Number of residues, atoms: 250, 1830
          Classifications: {'peptide': 250}
          Link IDs: {'PTRANS': 4, 'TRANS': 245}
          Chain breaks: 1
      Conformer: "B"
        Number of residues, atoms: 250, 1830
          Classifications: {'peptide': 250}
          Link IDs: {'PTRANS': 4, 'TRANS': 245}
          Chain breaks: 1
          bond proxies already assigned to first conformer: 1772
    Chain: "A"
      Number of atoms: 101
      Number of conformers: 2
      Conformer: "A"
        Number of residues, atoms: 94, 94
          Classifications: {'water': 94}
          Link IDs: {None: 93}
      Conformer: "B"
        Number of residues, atoms: 95, 95
          Classifications: {'water': 95}
          Link IDs: {None: 94}
    Chain: "B"
      Number of atoms: 96
      Number of conformers: 2
      Conformer: "A"
        Number of residues, atoms: 93, 93
          Classifications: {'water': 93}
          Link IDs: {None: 92}
      Conformer: "B"
        Number of residues, atoms: 93, 93
          Classifications: {'water': 93}
          Link IDs: {None: 92}
    Chain: "C"
      Number of atoms: 103
      Number of conformers: 2
      Conformer: "A"
        Number of residues, atoms: 101, 101
          Classifications: {'water': 101}
          Link IDs: {None: 100}
      Conformer: "B"
        Number of residues, atoms: 101, 101
          Classifications: {'water': 101}
          Link IDs: {None: 100}
    Chain: "D"
      Number of atoms: 99
      Number of conformers: 2
      Conformer: "A"
        Number of residues, atoms: 97, 97
          Classifications: {'water': 97}
          Link IDs: {None: 96}
      Conformer: "B"
        Number of residues, atoms: 97, 97
          Classifications: {'water': 97}
          Link IDs: {None: 96}
  Residues with excluded nonbonded symmetry interactions: 61
    residue:
      pdb=" N  AARG A  58 " occ=0.50
      ... (20 atoms not shown)
      pdb=" NH2BARG A  58 " occ=0.50
    residue:
      pdb=" N  ASER A  61 " occ=0.50
      ... (10 atoms not shown)
      pdb=" OG BSER A  61 " occ=0.50
    residue:
      pdb=" N  AASP A  71 " occ=0.50
      ... (14 atoms not shown)
      pdb=" OD2BASP A  71 " occ=0.50
    residue:
      pdb=" N  AARG A  74 " occ=0.50
      ... (20 atoms not shown)
      pdb=" NH2BARG A  74 " occ=0.50
    residue:
      pdb=" N  AGLU A  98 " occ=0.50
      ... (16 atoms not shown)
      pdb=" OE2BGLU A  98 " occ=0.50
    residue:
      pdb=" N  APHE A 104 " occ=0.50
      ... (20 atoms not shown)
      pdb=" CZ BPHE A 104 " occ=0.50
    residue:
      pdb=" N  ALYS A 137 " occ=0.50
      ... (16 atoms not shown)
      pdb=" NZ BLYS A 137 " occ=0.50
    residue:
      pdb=" N  ASER A 179 " occ=0.50
      ... (10 atoms not shown)
      pdb=" OG BSER A 179 " occ=0.50
    residue:
      pdb=" N  AGLU A 225 " occ=0.50
      ... (16 atoms not shown)
      pdb=" OE2BGLU A 225 " occ=0.50
    residue:
      pdb=" N  AGLU A 237 " occ=0.50
      ... (16 atoms not shown)
      pdb=" OE2BGLU A 237 " occ=0.50
    residue:
      pdb=" N  AARG B  58 " occ=0.50
      ... (20 atoms not shown)
      pdb=" NH2BARG B  58 " occ=0.50
    residue:
      pdb=" N  AARG B  74 " occ=0.50
      ... (20 atoms not shown)
      pdb=" NH2BARG B  74 " occ=0.50
    ... (remaining 49 not shown)
  Time building chain proxies: 9.87, per 1000 atoms: 1.23
  Number of scatterers: 7999
  At special positions: 0
  Unit cell: (75.555, 92.637, 82.782, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 4
    Type Number    sf(0)
     S      40     16.00
     O    1859      8.00
     N    1323      7.00
     C    4777      6.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=0, symmetry=0

  Automatic linking
    Parameters for automatic linking
      Linking & cutoffs
        Metal                : Auto  - 3.00
        Amino acid           : True  - 1.90
        Carbohydrate         : True  - 1.99
        Ligands              : True  - 1.99
        Small molecules      : False - 1.98
        Amino acid - RNA/DNA : False
      
  Number of custom bonds: simple=0, symmetry=0
  Time building additional restraints: 2.03
  Conformation dependent library (CDL) restraints added in 1.9 seconds
  

  2166 Ramachandran restraints generated.
    1083 Oldfield, 0 Emsley, 1083 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  1830

  Finding SS restraints...
    Secondary structure from input PDB file:
      56 helices and 4 sheets defined
      61.6% alpha, 12.4% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 0.85
  Creating SS restraints...
    Processing helix  chain 'A' and resid 22 through 35
    Processing helix  chain 'A' and resid 45 through 57
      removed outlier: 3.722A  pdb=" N   GLY A  57 " --> pdb=" O   ALA A  53 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 69 through 85
    Processing helix  chain 'A' and resid 102 through 106
    Processing helix  chain 'A' and resid 107 through 119
    Processing helix  chain 'A' and resid 119 through 134
    Processing helix  chain 'A' and resid 135 through 137
      No H-bonds generated for 'chain 'A' and resid 135 through 137'
    Processing helix  chain 'A' and resid 146 through 150
    Processing helix  chain 'A' and resid 156 through 179
      removed outlier: 3.900A  pdb=" N  ASER A 179 " --> pdb=" O   VAL A 175 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 207 through 215
    Processing helix  chain 'A' and resid 223 through 236
      removed outlier: 3.514A  pdb=" N   VAL A 227 " --> pdb=" O   THR A 223 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 237 through 240
      removed outlier: 3.551A  pdb=" N   SER A 240 " --> pdb=" O  AGLU A 237 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'A' and resid 237 through 240'
    Processing helix  chain 'A' and resid 252 through 256
      removed outlier: 3.659A  pdb=" N   VAL A 256 " --> pdb=" O   TYR A 253 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 258 through 267
    Processing helix  chain 'B' and resid 22 through 35
    Processing helix  chain 'B' and resid 45 through 57
      removed outlier: 3.733A  pdb=" N   GLY B  57 " --> pdb=" O   ALA B  53 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 69 through 85
    Processing helix  chain 'B' and resid 102 through 106
    Processing helix  chain 'B' and resid 107 through 119
    Processing helix  chain 'B' and resid 119 through 134
    Processing helix  chain 'B' and resid 135 through 137
      No H-bonds generated for 'chain 'B' and resid 135 through 137'
    Processing helix  chain 'B' and resid 146 through 150
    Processing helix  chain 'B' and resid 156 through 179
      removed outlier: 3.899A  pdb=" N  ASER B 179 " --> pdb=" O   VAL B 175 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 207 through 215
    Processing helix  chain 'B' and resid 223 through 236
      removed outlier: 3.516A  pdb=" N   VAL B 227 " --> pdb=" O   THR B 223 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 237 through 240
      removed outlier: 3.546A  pdb=" N   SER B 240 " --> pdb=" O  AGLU B 237 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'B' and resid 237 through 240'
    Processing helix  chain 'B' and resid 252 through 256
      removed outlier: 3.659A  pdb=" N   VAL B 256 " --> pdb=" O   TYR B 253 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 258 through 268
      removed outlier: 3.666A  pdb=" N   GLY B 267 " --> pdb=" O   VAL B 263 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 22 through 35
    Processing helix  chain 'C' and resid 45 through 57
      removed outlier: 3.760A  pdb=" N   GLY C  57 " --> pdb=" O   ALA C  53 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 69 through 85
    Processing helix  chain 'C' and resid 102 through 106
    Processing helix  chain 'C' and resid 107 through 119
    Processing helix  chain 'C' and resid 119 through 134
    Processing helix  chain 'C' and resid 135 through 137
      No H-bonds generated for 'chain 'C' and resid 135 through 137'
    Processing helix  chain 'C' and resid 146 through 150
    Processing helix  chain 'C' and resid 156 through 179
      removed outlier: 3.900A  pdb=" N  ASER C 179 " --> pdb=" O   VAL C 175 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 204 through 215
    Processing helix  chain 'C' and resid 223 through 236
    Processing helix  chain 'C' and resid 237 through 240
      removed outlier: 3.548A  pdb=" N   SER C 240 " --> pdb=" O  AGLU C 237 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'C' and resid 237 through 240'
    Processing helix  chain 'C' and resid 252 through 256
      removed outlier: 3.658A  pdb=" N   VAL C 256 " --> pdb=" O   TYR C 253 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 258 through 267
    Processing helix  chain 'D' and resid 22 through 35
    Processing helix  chain 'D' and resid 45 through 57
      removed outlier: 3.717A  pdb=" N   GLY D  57 " --> pdb=" O   ALA D  53 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 69 through 85
    Processing helix  chain 'D' and resid 102 through 106
    Processing helix  chain 'D' and resid 107 through 119
    Processing helix  chain 'D' and resid 119 through 134
    Processing helix  chain 'D' and resid 135 through 137
      No H-bonds generated for 'chain 'D' and resid 135 through 137'
    Processing helix  chain 'D' and resid 146 through 150
    Processing helix  chain 'D' and resid 156 through 179
      removed outlier: 3.924A  pdb=" N   SER D 179 " --> pdb=" O   VAL D 175 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 205 through 215
      removed outlier: 3.566A  pdb=" N   GLY D 209 " --> pdb=" O   LEU D 205 " (cutoff:3.500A)
      removed outlier: 4.062A  pdb=" N   ILE D 210 " --> pdb=" O   MET D 206 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 223 through 236
      removed outlier: 3.550A  pdb=" N   VAL D 227 " --> pdb=" O   THR D 223 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 237 through 240
      removed outlier: 3.548A  pdb=" N   SER D 240 " --> pdb=" O  AGLU D 237 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'D' and resid 237 through 240'
    Processing helix  chain 'D' and resid 252 through 256
      removed outlier: 3.658A  pdb=" N   VAL D 256 " --> pdb=" O   TYR D 253 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 258 through 267
    Processing sheet with id=AA1, first strand: chain 'A' and resid 60 through 64
      removed outlier: 3.554A  pdb=" N   ASP A  43 " --> pdb=" O   THR A  63 " (cutoff:3.500A)
      removed outlier: 6.433A  pdb=" N   VAL A  14 " --> pdb=" O   ILE A  89 " (cutoff:3.500A)
      removed outlier: 7.620A  pdb=" N   PHE A  91 " --> pdb=" O   VAL A  14 " (cutoff:3.500A)
      removed outlier: 6.419A  pdb=" N   ILE A  16 " --> pdb=" O   PHE A  91 " (cutoff:3.500A)
      removed outlier: 6.252A  pdb=" N   MET A  90 " --> pdb=" O   ILE A 142 " (cutoff:3.500A)
      removed outlier: 7.693A  pdb=" N   THR A 144 " --> pdb=" O   MET A  90 " (cutoff:3.500A)
      removed outlier: 7.667A  pdb=" N   SER A  92 " --> pdb=" O   THR A 144 " (cutoff:3.500A)
      removed outlier: 8.601A  pdb=" N   LEU A 247 " --> pdb=" O   ALA A 184 " (cutoff:3.500A)
      removed outlier: 6.715A  pdb=" N   CYS A 186 " --> pdb=" O   LEU A 247 " (cutoff:3.500A)
      removed outlier: 7.768A  pdb=" N   VAL A 249 " --> pdb=" O   CYS A 186 " (cutoff:3.500A)
      removed outlier: 6.715A  pdb=" N   SER A 188 " --> pdb=" O   VAL A 249 " (cutoff:3.500A)
    Processing sheet with id=AA2, first strand: chain 'B' and resid 60 through 64
      removed outlier: 3.549A  pdb=" N   ASP B  43 " --> pdb=" O   THR B  63 " (cutoff:3.500A)
      removed outlier: 6.436A  pdb=" N   VAL B  14 " --> pdb=" O   ILE B  89 " (cutoff:3.500A)
      removed outlier: 7.618A  pdb=" N   PHE B  91 " --> pdb=" O   VAL B  14 " (cutoff:3.500A)
      removed outlier: 6.414A  pdb=" N   ILE B  16 " --> pdb=" O   PHE B  91 " (cutoff:3.500A)
      removed outlier: 6.246A  pdb=" N   MET B  90 " --> pdb=" O   ILE B 142 " (cutoff:3.500A)
      removed outlier: 7.693A  pdb=" N   THR B 144 " --> pdb=" O   MET B  90 " (cutoff:3.500A)
      removed outlier: 7.662A  pdb=" N   SER B  92 " --> pdb=" O   THR B 144 " (cutoff:3.500A)
    Processing sheet with id=AA3, first strand: chain 'C' and resid 60 through 64
      removed outlier: 6.548A  pdb=" N   VAL C  39 " --> pdb=" O   SER C  61 " (cutoff:3.500A)
      removed outlier: 7.760A  pdb=" N   THR C  63 " --> pdb=" O   VAL C  39 " (cutoff:3.500A)
      removed outlier: 5.948A  pdb=" N   ILE C  41 " --> pdb=" O   THR C  63 " (cutoff:3.500A)
      removed outlier: 6.453A  pdb=" N   VAL C  14 " --> pdb=" O   ILE C  89 " (cutoff:3.500A)
      removed outlier: 7.627A  pdb=" N   PHE C  91 " --> pdb=" O   VAL C  14 " (cutoff:3.500A)
      removed outlier: 6.418A  pdb=" N   ILE C  16 " --> pdb=" O   PHE C  91 " (cutoff:3.500A)
      removed outlier: 6.265A  pdb=" N   MET C  90 " --> pdb=" O   ILE C 142 " (cutoff:3.500A)
      removed outlier: 7.694A  pdb=" N   THR C 144 " --> pdb=" O   MET C  90 " (cutoff:3.500A)
      removed outlier: 7.664A  pdb=" N   SER C  92 " --> pdb=" O   THR C 144 " (cutoff:3.500A)
      removed outlier: 8.615A  pdb=" N   LEU C 247 " --> pdb=" O   ALA C 184 " (cutoff:3.500A)
      removed outlier: 6.720A  pdb=" N   CYS C 186 " --> pdb=" O   LEU C 247 " (cutoff:3.500A)
      removed outlier: 7.758A  pdb=" N   VAL C 249 " --> pdb=" O   CYS C 186 " (cutoff:3.500A)
      removed outlier: 6.735A  pdb=" N   SER C 188 " --> pdb=" O   VAL C 249 " (cutoff:3.500A)
    Processing sheet with id=AA4, first strand: chain 'D' and resid 60 through 64
      removed outlier: 3.539A  pdb=" N   ASP D  43 " --> pdb=" O   THR D  63 " (cutoff:3.500A)
      removed outlier: 6.432A  pdb=" N   VAL D  14 " --> pdb=" O   ILE D  89 " (cutoff:3.500A)
      removed outlier: 7.619A  pdb=" N   PHE D  91 " --> pdb=" O   VAL D  14 " (cutoff:3.500A)
      removed outlier: 6.415A  pdb=" N   ILE D  16 " --> pdb=" O   PHE D  91 " (cutoff:3.500A)
      removed outlier: 6.260A  pdb=" N   MET D  90 " --> pdb=" O   ILE D 142 " (cutoff:3.500A)
      removed outlier: 7.696A  pdb=" N   THR D 144 " --> pdb=" O   MET D  90 " (cutoff:3.500A)
      removed outlier: 7.663A  pdb=" N   SER D  92 " --> pdb=" O   THR D 144 " (cutoff:3.500A)
      removed outlier: 8.610A  pdb=" N   LEU D 247 " --> pdb=" O   ALA D 184 " (cutoff:3.500A)
      removed outlier: 6.724A  pdb=" N   CYS D 186 " --> pdb=" O   LEU D 247 " (cutoff:3.500A)
      removed outlier: 7.773A  pdb=" N   VAL D 249 " --> pdb=" O   CYS D 186 " (cutoff:3.500A)
      removed outlier: 6.727A  pdb=" N   SER D 188 " --> pdb=" O   VAL D 249 " (cutoff:3.500A)

    459 hydrogen bonds defined for protein.
    1327 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: 2.40

  Time building geometry restraints manager: 2.40 seconds

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

  Histogram of bond lengths:
        1.22 -     1.33: 2501
        1.33 -     1.45: 897
        1.45 -     1.57: 4268
        1.57 -     1.69: 0
        1.69 -     1.80: 64
  Bond restraints: 7730
  Sorted by residual:
  bond pdb=" CB  CYS B 140 "
       pdb=" SG  CYS B 140 "
    ideal  model  delta    sigma   weight residual
    1.808  1.750  0.058 3.30e-02 9.18e+02 3.09e+00
  bond pdb=" CB  CYS C 140 "
       pdb=" SG  CYS C 140 "
    ideal  model  delta    sigma   weight residual
    1.808  1.753  0.055 3.30e-02 9.18e+02 2.79e+00
  bond pdb=" CB  THR A  28 "
       pdb=" CG2 THR A  28 "
    ideal  model  delta    sigma   weight residual
    1.521  1.474  0.047 3.30e-02 9.18e+02 2.02e+00
  bond pdb=" CB  CYS A 140 "
       pdb=" SG  CYS A 140 "
    ideal  model  delta    sigma   weight residual
    1.808  1.762  0.046 3.30e-02 9.18e+02 1.97e+00
  bond pdb=" CB  THR D  28 "
       pdb=" CG2 THR D  28 "
    ideal  model  delta    sigma   weight residual
    1.521  1.475  0.046 3.30e-02 9.18e+02 1.94e+00
  ... (remaining 7725 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     1.13: 9549
        1.13 -     2.26: 794
        2.26 -     3.39: 106
        3.39 -     4.52: 35
        4.52 -     5.65: 12
  Bond angle restraints: 10496
  Sorted by residual:
  angle pdb=" C   ALA D 136 "
        pdb=" N  BLYS D 137 "
        pdb=" CA BLYS D 137 "
      ideal   model   delta    sigma   weight residual
     122.74  127.91   -5.17 1.44e+00 4.82e-01 1.29e+01
  angle pdb=" C   ALA B 136 "
        pdb=" N   LYS B 137 "
        pdb=" CA  LYS B 137 "
      ideal   model   delta    sigma   weight residual
     122.74  127.52   -4.78 1.44e+00 4.82e-01 1.10e+01
  angle pdb=" C   ALA C 136 "
        pdb=" N   LYS C 137 "
        pdb=" CA  LYS C 137 "
      ideal   model   delta    sigma   weight residual
     122.74  126.89   -4.15 1.44e+00 4.82e-01 8.30e+00
  angle pdb=" C   MET A 133 "
        pdb=" N   VAL A 134 "
        pdb=" CA  VAL A 134 "
      ideal   model   delta    sigma   weight residual
     120.43  122.87   -2.44 9.60e-01 1.09e+00 6.46e+00
  angle pdb=" C   MET D 133 "
        pdb=" N   VAL D 134 "
        pdb=" CA  VAL D 134 "
      ideal   model   delta    sigma   weight residual
     120.43  122.77   -2.34 9.60e-01 1.09e+00 5.93e+00
  ... (remaining 10491 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    16.61: 4246
       16.61 -    33.23: 284
       33.23 -    49.84: 49
       49.84 -    66.45: 15
       66.45 -    83.07: 10
  Dihedral angle restraints: 4604
    sinusoidal: 1693
      harmonic: 2911
  Sorted by residual:
  dihedral pdb=" CA  VAL A 256 "
           pdb=" C   VAL A 256 "
           pdb=" N   ASN A 257 "
           pdb=" CA  ASN A 257 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  159.00   21.00     0      5.00e+00 4.00e-02 1.76e+01
  dihedral pdb=" CA  VAL D 256 "
           pdb=" C   VAL D 256 "
           pdb=" N   ASN D 257 "
           pdb=" CA  ASN D 257 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  159.00   21.00     0      5.00e+00 4.00e-02 1.76e+01
  dihedral pdb=" CA  VAL C 256 "
           pdb=" C   VAL C 256 "
           pdb=" N   ASN C 257 "
           pdb=" CA  ASN C 257 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  159.00   21.00     0      5.00e+00 4.00e-02 1.76e+01
  ... (remaining 4601 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.030: 482
       0.030 -    0.060: 428
       0.060 -    0.090: 200
       0.090 -    0.120: 89
       0.120 -    0.150: 39
  Chirality restraints: 1238
  Sorted by residual:
  chirality pdb=" CA BLYS D 137 "
            pdb=" N  BLYS D 137 "
            pdb=" C  BLYS D 137 "
            pdb=" CB BLYS D 137 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.36    0.15 2.00e-01 2.50e+01 5.63e-01
  chirality pdb=" CA  LYS B 137 "
            pdb=" N   LYS B 137 "
            pdb=" C   LYS B 137 "
            pdb=" CB  LYS B 137 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.36    0.15 2.00e-01 2.50e+01 5.52e-01
  chirality pdb=" CA  HIS B 128 "
            pdb=" N   HIS B 128 "
            pdb=" C   HIS B 128 "
            pdb=" CB  HIS B 128 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.36    0.15 2.00e-01 2.50e+01 5.49e-01
  ... (remaining 1235 not shown)

  Planarity restraints: 1374
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CB  HIS B 128 "   -0.019 2.00e-02 2.50e+03   1.72e-02 4.46e+00
        pdb=" CG  HIS B 128 "    0.036 2.00e-02 2.50e+03
        pdb=" ND1 HIS B 128 "   -0.001 2.00e-02 2.50e+03
        pdb=" CD2 HIS B 128 "   -0.005 2.00e-02 2.50e+03
        pdb=" CE1 HIS B 128 "   -0.007 2.00e-02 2.50e+03
        pdb=" NE2 HIS B 128 "   -0.004 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CB  HIS D 128 "   -0.019 2.00e-02 2.50e+03   1.72e-02 4.44e+00
        pdb=" CG  HIS D 128 "    0.036 2.00e-02 2.50e+03
        pdb=" ND1 HIS D 128 "   -0.001 2.00e-02 2.50e+03
        pdb=" CD2 HIS D 128 "   -0.005 2.00e-02 2.50e+03
        pdb=" CE1 HIS D 128 "   -0.007 2.00e-02 2.50e+03
        pdb=" NE2 HIS D 128 "   -0.004 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CB  HIS A 128 "    0.019 2.00e-02 2.50e+03   1.70e-02 4.35e+00
        pdb=" CG  HIS A 128 "   -0.036 2.00e-02 2.50e+03
        pdb=" ND1 HIS A 128 "    0.001 2.00e-02 2.50e+03
        pdb=" CD2 HIS A 128 "    0.005 2.00e-02 2.50e+03
        pdb=" CE1 HIS A 128 "    0.007 2.00e-02 2.50e+03
        pdb=" NE2 HIS A 128 "    0.004 2.00e-02 2.50e+03
  ... (remaining 1371 not shown)

  Histogram of nonbonded interaction distances:
        2.12 -     2.67: 311
        2.67 -     3.23: 8219
        3.23 -     3.79: 13899
        3.79 -     4.34: 20514
        4.34 -     4.90: 31143
  Nonbonded interactions: 74086
  Sorted by model distance:
  nonbonded pdb=" OD2 ASP A  43 "
            pdb=" O   HOH A 301 "
     model   vdw
     2.115 3.040
  nonbonded pdb=" OD2 ASP D  43 "
            pdb=" O   HOH D 301 "
     model   vdw
     2.115 3.040
  nonbonded pdb=" OE2 GLU C  98 "
            pdb=" O   HOH C 301 "
     model   vdw
     2.121 3.040
  nonbonded pdb=" OG BSER A  61 "
            pdb=" O   HOH A 302 "
     model   vdw
     2.172 3.040
  nonbonded pdb=" OD1 ASN C  59 "
            pdb=" O   HOH C 302 "
     model   vdw
     2.179 3.040
  ... (remaining 74081 not shown)

  NOTE: a complete listing of the restraints can be obtained by requesting
        output of .geo file.
Find NCS groups from input model
Time spend for trying shortcut: 0.00
Found NCS groups:
ncs_group {
  reference = (chain 'A' and (resid 8 through 57 or resid 59 through 60 or resid 62 through 70 \ 
 or resid 72 through 73 or resid 75 through 97 or resid 99 through 103 or resid  \ 
105 through 109 or resid 111 through 136 or resid 138 through 171 or resid 173 t \ 
hrough 178 or resid 180 through 186 or resid 188 through 224 or resid 226 throug \ 
h 236 or resid 238 through 268))
  selection = (chain 'B' and (resid 8 through 57 or resid 59 through 60 or resid 62 through 70 \ 
 or resid 72 through 73 or resid 75 through 97 or resid 99 through 103 or resid  \ 
105 through 109 or resid 111 through 136 or resid 138 through 171 or resid 173 t \ 
hrough 178 or resid 180 through 186 or resid 188 through 224 or resid 226 throug \ 
h 236 or resid 238 through 268))
  selection = (chain 'C' and (resid 8 through 57 or resid 59 through 60 or resid 62 through 70 \ 
 or resid 72 through 73 or resid 75 through 97 or resid 99 through 103 or resid  \ 
105 through 109 or resid 111 through 136 or resid 138 through 171 or resid 173 t \ 
hrough 178 or resid 180 through 186 or resid 188 through 192 or resid 206 throug \ 
h 224 or resid 226 through 236 or resid 238 through 268))
  selection = (chain 'D' and (resid 8 through 57 or resid 59 through 60 or resid 62 through 70 \ 
 or resid 72 through 73 or resid 75 through 97 or resid 99 through 103 or resid  \ 
105 through 109 or resid 111 through 136 or resid 138 through 171 or resid 173 t \ 
hrough 178 or resid 180 through 186 or resid 188 through 192 or resid 206 throug \ 
h 224 or resid 226 through 236 or resid 238 through 268))
}

Set up NCS constraints
  No NCS constraints will be used in refinement.
Set refine NCS operators
Adjust number of macro_cycles
  Number of macro_cycles: 10
Reset NCS operators
Extract rigid body selections
Check and reset occupancies
  Occupancies: min=0.33 max=1.00 mean=0.96
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:             3.730
  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:          0.350
  Check model and map are aligned:         0.060
  Set scattering table:                    0.080
  Process input model:                     28.200
  Find NCS groups from input model:        0.390
  Set up NCS constraints:                  0.050
  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:12.870
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   45.740
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8037
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      :  0.010   0.061   7730  Z= 0.640
  Angle     :  0.708   5.648  10496  Z= 0.398
  Chirality :  0.055   0.150   1238
  Planarity :  0.006   0.045   1374
  Dihedral  : 12.799  83.066   2774
  Min Nonbonded Distance : 2.115

Molprobity Statistics.
  All-atom Clashscore : 4.83
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.16 %
    Favored  : 96.84 %
  Rotamer:
    Outliers :  1.25 %
    Allowed  :  4.88 %
    Favored  : 93.87 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -1.61 (0.23), residues: 1083
  helix: -1.25 (0.19), residues: 528
  sheet: -0.75 (0.36), residues: 177
  loop : -0.58 (0.30), residues: 378

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.015   0.003   HIS B 128 
 PHE   0.012   0.003   PHE D  32 
 TYR   0.018   0.004   TYR D 159 
 ARG   0.010   0.002   ARG A 183 

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

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

  2166 Ramachandran restraints generated.
    1083 Oldfield, 0 Emsley, 1083 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2166 Ramachandran restraints generated.
    1083 Oldfield, 0 Emsley, 1083 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  129 residues out of total 731 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 124
  time to evaluate  : 0.771 
Fit side-chains
  outliers start: 5
  outliers final: 2
  residues processed: 128
  average time/residue: 1.8618
  time to fit residues: 247.7855
Evaluate side-chains
  104 residues out of total 731 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 2
    poor density    : 102
  time to evaluate  : 0.808 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain B residue  220 LYS
Chi-restraints excluded: chain D residue  179 SER
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 98
   random chunks:
   chunk 82 optimal weight:    0.6980
   chunk 74 optimal weight:    0.6980
   chunk 41 optimal weight:    0.7980
   chunk 25 optimal weight:    0.7980
   chunk 50 optimal weight:    0.6980
   chunk 39 optimal weight:    0.5980
   chunk 76 optimal weight:    1.9990
   chunk 29 optimal weight:    0.6980
   chunk 46 optimal weight:    2.9990
   chunk 57 optimal weight:    0.7980
   chunk 88 optimal weight:    0.8980
   overall best weight:    0.6780

-------------------------------------------------------------------------------
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 = 0.3680 r_free = 0.3680 target = 0.107444 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 36)----------------|
| r_work = 0.3447 r_free = 0.3447 target = 0.091493 restraints weight = 100789.001|
|-----------------------------------------------------------------------------|
r_work (start): 0.3428 rms_B_bonded: 3.45
r_work: 0.3237 rms_B_bonded: 3.55 restraints_weight: 0.5000
r_work (final): 0.3237
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3233
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3233 r_free = 0.3233    target_work(ls_wunit_k1) = 0.081         |
| occupancies: max = 1.00  min = 0.33   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3231 r_free = 0.3231    target_work(ls_wunit_k1) = 0.080         |
| occupancies: max = 1.00  min = 0.18   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3231
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8785
moved from start:          0.1430

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.027   7730  Z= 0.204
  Angle     :  0.512   4.610  10496  Z= 0.289
  Chirality :  0.043   0.144   1238
  Planarity :  0.004   0.028   1374
  Dihedral  :  4.963  25.522   1130
  Min Nonbonded Distance : 2.578

Molprobity Statistics.
  All-atom Clashscore : 3.66
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.22 %
    Favored  : 98.78 %
  Rotamer:
    Outliers :  1.50 %
    Allowed  :  9.01 %
    Favored  : 89.49 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  1.27 (0.26), residues: 1083
  helix:  1.42 (0.22), residues: 538
  sheet: -0.06 (0.40), residues: 173
  loop :  0.69 (0.34), residues: 372

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.004   0.001   HIS B 128 
 PHE   0.004   0.001   PHE D 260 
 TYR   0.008   0.001   TYR D 159 
 ARG   0.002   0.000   ARG C 131 

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

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

  2166 Ramachandran restraints generated.
    1083 Oldfield, 0 Emsley, 1083 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2166 Ramachandran restraints generated.
    1083 Oldfield, 0 Emsley, 1083 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  122 residues out of total 731 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 7
    poor density    : 115
  time to evaluate  : 0.946 
Fit side-chains
  outliers start: 7
  outliers final: 4
  residues processed: 118
  average time/residue: 1.7960
  time to fit residues: 220.9482
Evaluate side-chains
  114 residues out of total 731 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 110
  time to evaluate  : 0.786 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain B residue  255 VAL
Chi-restraints excluded: chain B residue  261 ILE
Chi-restraints excluded: chain C residue  255 VAL
Chi-restraints excluded: chain D residue  255 VAL
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 98
   random chunks:
   chunk 91 optimal weight:    4.9990
   chunk 90 optimal weight:    2.9990
   chunk 62 optimal weight:    3.9990
   chunk 56 optimal weight:    0.0040
   chunk 73 optimal weight:    3.9990
   chunk 68 optimal weight:    0.6980
   chunk 27 optimal weight:    2.9990
   chunk 31 optimal weight:    2.9990
   chunk 16 optimal weight:    0.7980
   chunk 41 optimal weight:    0.9980
   chunk 1 optimal weight:    1.9990
   overall best weight:    0.8994

-------------------------------------------------------------------------------
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 = 0.3681 r_free = 0.3681 target = 0.108334 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 42)----------------|
| r_work = 0.3443 r_free = 0.3443 target = 0.092346 restraints weight = 96880.551|
|-----------------------------------------------------------------------------|
r_work (start): 0.3418 rms_B_bonded: 3.37
r_work: 0.3226 rms_B_bonded: 3.55 restraints_weight: 0.5000
r_work (final): 0.3226
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3222
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3222 r_free = 0.3222    target_work(ls_wunit_k1) = 0.080         |
| occupancies: max = 1.00  min = 0.18   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3222 r_free = 0.3222    target_work(ls_wunit_k1) = 0.080         |
| occupancies: max = 1.00  min = 0.06   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
r_final: 0.3222
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8791
moved from start:          0.1589

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.031   7730  Z= 0.240
  Angle     :  0.491   4.608  10496  Z= 0.276
  Chirality :  0.043   0.143   1238
  Planarity :  0.003   0.025   1374
  Dihedral  :  4.647  19.423   1125
  Min Nonbonded Distance : 2.547

Molprobity Statistics.
  All-atom Clashscore : 4.11
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  0.82 %
    Favored  : 99.18 %
  Rotamer:
    Outliers :  1.38 %
    Allowed  : 10.64 %
    Favored  : 87.98 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  2.06 (0.27), residues: 1083
  helix:  2.18 (0.22), residues: 538
  sheet: -0.22 (0.40), residues: 176
  loop :  1.18 (0.37), residues: 369

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.007   0.001   HIS C 128 
 PHE   0.004   0.001   PHE D 207 
 TYR   0.008   0.002   TYR D 159 
 ARG   0.002   0.000   ARG D  55 

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

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

  2166 Ramachandran restraints generated.
    1083 Oldfield, 0 Emsley, 1083 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2166 Ramachandran restraints generated.
    1083 Oldfield, 0 Emsley, 1083 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  114 residues out of total 731 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 6
    poor density    : 108
  time to evaluate  : 0.861 
Fit side-chains
  outliers start: 6
  outliers final: 2
  residues processed: 109
  average time/residue: 1.8918
  time to fit residues: 214.4653
Evaluate side-chains
  106 residues out of total 731 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 2
    poor density    : 104
  time to evaluate  : 0.790 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  255 VAL
Chi-restraints excluded: chain B residue  261 ILE
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 98
   random chunks:
   chunk 86 optimal weight:    0.1980
   chunk 71 optimal weight:    3.9990
   chunk 32 optimal weight:    0.5980
   chunk 31 optimal weight:    1.9990
   chunk 57 optimal weight:    0.8980
   chunk 28 optimal weight:    2.9990
   chunk 67 optimal weight:    1.9990
   chunk 43 optimal weight:    2.9990
   chunk 27 optimal weight:    2.9990
   chunk 1 optimal weight:    0.1980
   chunk 84 optimal weight:    0.9990
   overall best weight:    0.5782

-------------------------------------------------------------------------------
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 = 0.3700 r_free = 0.3700 target = 0.108036 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 39)----------------|
| r_work = 0.3465 r_free = 0.3465 target = 0.091910 restraints weight = 98867.625|
|-----------------------------------------------------------------------------|
r_work (start): 0.3447 rms_B_bonded: 3.50
r_work: 0.3258 rms_B_bonded: 3.60 restraints_weight: 0.5000
r_work (final): 0.3258
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3255
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3255 r_free = 0.3255    target_work(ls_wunit_k1) = 0.081         |
| occupancies: max = 1.00  min = 0.06   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3255 r_free = 0.3255    target_work(ls_wunit_k1) = 0.081         |
| occupancies: max = 1.00  min = 0.02   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
r_final: 0.3255
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8765
moved from start:          0.1844

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.042   7730  Z= 0.180
  Angle     :  0.452   6.982  10496  Z= 0.252
  Chirality :  0.042   0.137   1238
  Planarity :  0.003   0.023   1374
  Dihedral  :  4.417  18.833   1125
  Min Nonbonded Distance : 2.586

Molprobity Statistics.
  All-atom Clashscore : 4.64
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.22 %
    Favored  : 98.78 %
  Rotamer:
    Outliers :  1.00 %
    Allowed  : 11.14 %
    Favored  : 87.86 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  2.57 (0.27), residues: 1083
  helix:  2.66 (0.22), residues: 538
  sheet: -0.08 (0.41), residues: 173
  loop :  1.35 (0.38), residues: 372

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.005   0.001   HIS C 128 
 PHE   0.003   0.001   PHE C 260 
 TYR   0.007   0.001   TYR D 159 
 ARG   0.002   0.000   ARG D   8 

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

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

  2166 Ramachandran restraints generated.
    1083 Oldfield, 0 Emsley, 1083 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2166 Ramachandran restraints generated.
    1083 Oldfield, 0 Emsley, 1083 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  115 residues out of total 731 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 3
    poor density    : 112
  time to evaluate  : 0.883 
Fit side-chains
  outliers start: 3
  outliers final: 2
  residues processed: 113
  average time/residue: 1.8493
  time to fit residues: 217.6315
Evaluate side-chains
  109 residues out of total 731 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 2
    poor density    : 107
  time to evaluate  : 0.783 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  255 VAL
Chi-restraints excluded: chain B residue  261 ILE
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 98
   random chunks:
   chunk 34 optimal weight:    0.9980
   chunk 96 optimal weight:    1.9990
   chunk 55 optimal weight:    2.9990
   chunk 9 optimal weight:    0.6980
   chunk 83 optimal weight:    0.9990
   chunk 86 optimal weight:    0.7980
   chunk 23 optimal weight:    0.0050
   chunk 0 optimal weight:    3.9990
   chunk 59 optimal weight:    0.6980
   chunk 84 optimal weight:    0.5980
   chunk 47 optimal weight:    0.5980
   overall best weight:    0.5194

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

Flipped N/Q/H residues before XYZ refinement:
C  59 ASN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3709 r_free = 0.3709 target = 0.108543 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 32)----------------|
| r_work = 0.3472 r_free = 0.3472 target = 0.092180 restraints weight = 102088.551|
|-----------------------------------------------------------------------------|
r_work (start): 0.3456 rms_B_bonded: 3.55
r_work: 0.3266 rms_B_bonded: 3.62 restraints_weight: 0.5000
r_work (final): 0.3266
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3263
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3263 r_free = 0.3263    target_work(ls_wunit_k1) = 0.082         |
| occupancies: max = 1.00  min = 0.02   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3263 r_free = 0.3263    target_work(ls_wunit_k1) = 0.082         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
r_final: 0.3263
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8759
moved from start:          0.1977

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.032   7730  Z= 0.170
  Angle     :  0.442   4.938  10496  Z= 0.246
  Chirality :  0.041   0.134   1238
  Planarity :  0.003   0.021   1374
  Dihedral  :  4.271  18.361   1125
  Min Nonbonded Distance : 2.546

Molprobity Statistics.
  All-atom Clashscore : 4.51
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.12 %
    Favored  : 98.88 %
  Rotamer:
    Outliers :  1.25 %
    Allowed  : 11.26 %
    Favored  : 87.48 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  2.83 (0.28), residues: 1083
  helix:  2.90 (0.22), residues: 539
  sheet: -0.13 (0.41), residues: 175
  loop :  1.52 (0.38), residues: 369

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.005   0.001   HIS B 128 
 PHE   0.003   0.001   PHE C 260 
 TYR   0.007   0.001   TYR A 159 
 ARG   0.002   0.000   ARG D  55 

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

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

  2166 Ramachandran restraints generated.
    1083 Oldfield, 0 Emsley, 1083 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2166 Ramachandran restraints generated.
    1083 Oldfield, 0 Emsley, 1083 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  115 residues out of total 731 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 110
  time to evaluate  : 0.810 
Fit side-chains
  outliers start: 5
  outliers final: 5
  residues processed: 114
  average time/residue: 1.8062
  time to fit residues: 214.7237
Evaluate side-chains
  109 residues out of total 731 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 104
  time to evaluate  : 0.909 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  255 VAL
Chi-restraints excluded: chain B residue  255 VAL
Chi-restraints excluded: chain B residue  261 ILE
Chi-restraints excluded: chain C residue  255 VAL
Chi-restraints excluded: chain D residue  255 VAL
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 98
   random chunks:
   chunk 50 optimal weight:    1.9990
   chunk 85 optimal weight:    0.4980
   chunk 84 optimal weight:    0.6980
   chunk 38 optimal weight:    2.9990
   chunk 2 optimal weight:    1.9990
   chunk 59 optimal weight:    0.7980
   chunk 63 optimal weight:    2.9990
   chunk 75 optimal weight:    1.9990
   chunk 51 optimal weight:    0.5980
   chunk 70 optimal weight:    0.9980
   chunk 23 optimal weight:    0.0770
   overall best weight:    0.5338

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

Flipped N/Q/H residues before XYZ refinement:
C  59 ASN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3714 r_free = 0.3714 target = 0.108777 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 33)----------------|
| r_work = 0.3480 r_free = 0.3480 target = 0.092670 restraints weight = 97228.617|
|-----------------------------------------------------------------------------|
r_work (start): 0.3462 rms_B_bonded: 3.42
r_work: 0.3277 rms_B_bonded: 3.54 restraints_weight: 0.5000
r_work (final): 0.3277
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3272
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3272 r_free = 0.3272    target_work(ls_wunit_k1) = 0.082         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3272 r_free = 0.3272    target_work(ls_wunit_k1) = 0.082         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
r_final: 0.3272
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8755
moved from start:          0.2044

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.027   7730  Z= 0.167
  Angle     :  0.433   5.031  10496  Z= 0.241
  Chirality :  0.041   0.132   1238
  Planarity :  0.002   0.023   1374
  Dihedral  :  4.202  18.294   1125
  Min Nonbonded Distance : 2.589

Molprobity Statistics.
  All-atom Clashscore : 4.58
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.22 %
    Favored  : 98.78 %
  Rotamer:
    Outliers :  1.13 %
    Allowed  : 11.51 %
    Favored  : 87.36 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  3.02 (0.28), residues: 1083
  helix:  3.06 (0.22), residues: 539
  sheet: -0.07 (0.41), residues: 175
  loop :  1.64 (0.38), residues: 369

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.005   0.001   HIS D 128 
 PHE   0.003   0.001   PHE B 260 
 TYR   0.007   0.001   TYR B 159 
 ARG   0.002   0.000   ARG C  55 

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

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

  2166 Ramachandran restraints generated.
    1083 Oldfield, 0 Emsley, 1083 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2166 Ramachandran restraints generated.
    1083 Oldfield, 0 Emsley, 1083 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  112 residues out of total 731 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 108
  time to evaluate  : 0.927 
Fit side-chains
  outliers start: 4
  outliers final: 5
  residues processed: 112
  average time/residue: 1.8924
  time to fit residues: 220.9571
Evaluate side-chains
  108 residues out of total 731 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 103
  time to evaluate  : 0.974 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  255 VAL
Chi-restraints excluded: chain B residue  255 VAL
Chi-restraints excluded: chain B residue  261 ILE
Chi-restraints excluded: chain C residue  255 VAL
Chi-restraints excluded: chain D residue  255 VAL
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 98
   random chunks:
   chunk 58 optimal weight:    0.5980
   chunk 7 optimal weight:    0.7980
   chunk 9 optimal weight:    2.9990
   chunk 46 optimal weight:    3.9990
   chunk 82 optimal weight:    2.9990
   chunk 72 optimal weight:    0.9980
   chunk 35 optimal weight:    0.9980
   chunk 14 optimal weight:    0.0980
   chunk 76 optimal weight:    2.9990
   chunk 67 optimal weight:    2.9990
   chunk 50 optimal weight:    1.9990
   overall best weight:    0.6980

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

Flipped N/Q/H residues before XYZ refinement:
C  59 ASN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3700 r_free = 0.3700 target = 0.107887 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 36)----------------|
| r_work = 0.3463 r_free = 0.3463 target = 0.091682 restraints weight = 100662.032|
|-----------------------------------------------------------------------------|
r_work (start): 0.3447 rms_B_bonded: 3.48
r_work: 0.3257 rms_B_bonded: 3.59 restraints_weight: 0.5000
r_work (final): 0.3257
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3254
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3254 r_free = 0.3254    target_work(ls_wunit_k1) = 0.081         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       11 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3254 r_free = 0.3254    target_work(ls_wunit_k1) = 0.081         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       22 |
|-----------------------------------------------------------------------------|
r_final: 0.3254
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8765
moved from start:          0.1988

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.047   7730  Z= 0.200
  Angle     :  0.452   5.444  10496  Z= 0.252
  Chirality :  0.042   0.134   1238
  Planarity :  0.003   0.023   1374
  Dihedral  :  4.243  18.582   1125
  Min Nonbonded Distance : 2.534

Molprobity Statistics.
  All-atom Clashscore : 4.06
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.22 %
    Favored  : 98.78 %
  Rotamer:
    Outliers :  1.25 %
    Allowed  : 11.39 %
    Favored  : 87.36 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  3.04 (0.28), residues: 1083
  helix:  3.05 (0.22), residues: 541
  sheet: -0.10 (0.41), residues: 176
  loop :  1.71 (0.39), residues: 366

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.006   0.001   HIS C 128 
 PHE   0.003   0.001   PHE C  32 
 TYR   0.007   0.001   TYR B 159 
 ARG   0.002   0.000   ARG D  55 

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

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

  2166 Ramachandran restraints generated.
    1083 Oldfield, 0 Emsley, 1083 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2166 Ramachandran restraints generated.
    1083 Oldfield, 0 Emsley, 1083 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  109 residues out of total 731 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 104
  time to evaluate  : 0.866 
Fit side-chains
  outliers start: 5
  outliers final: 5
  residues processed: 109
  average time/residue: 1.7239
  time to fit residues: 196.0811
Evaluate side-chains
  107 residues out of total 731 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 102
  time to evaluate  : 0.792 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  255 VAL
Chi-restraints excluded: chain B residue  255 VAL
Chi-restraints excluded: chain B residue  261 ILE
Chi-restraints excluded: chain C residue  255 VAL
Chi-restraints excluded: chain D residue  255 VAL
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 98
   random chunks:
   chunk 43 optimal weight:    4.9990
   chunk 41 optimal weight:    2.9990
   chunk 54 optimal weight:    0.7980
   chunk 52 optimal weight:    2.9990
   chunk 64 optimal weight:    2.9990
   chunk 76 optimal weight:    2.9990
   chunk 94 optimal weight:    0.6980
   chunk 42 optimal weight:    4.9990
   chunk 72 optimal weight:    0.2980
   chunk 7 optimal weight:    0.6980
   chunk 44 optimal weight:    0.2980
   overall best weight:    0.5580

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

Flipped N/Q/H residues before XYZ refinement:
C  59 ASN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3715 r_free = 0.3715 target = 0.108870 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 49)----------------|
| r_work = 0.3478 r_free = 0.3478 target = 0.092555 restraints weight = 99004.523|
|-----------------------------------------------------------------------------|
r_work (start): 0.3462 rms_B_bonded: 3.48
r_work: 0.3274 rms_B_bonded: 3.59 restraints_weight: 0.5000
r_work (final): 0.3274
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3270
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3270 r_free = 0.3270    target_work(ls_wunit_k1) = 0.082         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       22 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3270 r_free = 0.3270    target_work(ls_wunit_k1) = 0.082         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       22 |
|-----------------------------------------------------------------------------|
r_final: 0.3270
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8758
moved from start:          0.2072

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.021   7730  Z= 0.169
  Angle     :  0.432   4.665  10496  Z= 0.240
  Chirality :  0.041   0.132   1238
  Planarity :  0.002   0.023   1374
  Dihedral  :  4.164  18.180   1125
  Min Nonbonded Distance : 2.589

Molprobity Statistics.
  All-atom Clashscore : 4.19
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.22 %
    Favored  : 98.78 %
  Rotamer:
    Outliers :  1.25 %
    Allowed  : 11.64 %
    Favored  : 87.11 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  3.12 (0.28), residues: 1083
  helix:  3.13 (0.22), residues: 541
  sheet: -0.08 (0.41), residues: 176
  loop :  1.73 (0.39), residues: 366

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.005   0.001   HIS C 128 
 PHE   0.003   0.001   PHE C 260 
 TYR   0.007   0.001   TYR B 159 
 ARG   0.002   0.000   ARG D  55 

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

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

  2166 Ramachandran restraints generated.
    1083 Oldfield, 0 Emsley, 1083 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2166 Ramachandran restraints generated.
    1083 Oldfield, 0 Emsley, 1083 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  109 residues out of total 731 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 104
  time to evaluate  : 0.948 
Fit side-chains
  outliers start: 5
  outliers final: 5
  residues processed: 108
  average time/residue: 2.0231
  time to fit residues: 227.4778
Evaluate side-chains
  108 residues out of total 731 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 103
  time to evaluate  : 0.846 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  255 VAL
Chi-restraints excluded: chain B residue  255 VAL
Chi-restraints excluded: chain B residue  261 ILE
Chi-restraints excluded: chain C residue  255 VAL
Chi-restraints excluded: chain D residue  255 VAL
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 98
   random chunks:
   chunk 59 optimal weight:    0.7980
   chunk 83 optimal weight:    0.9990
   chunk 29 optimal weight:    0.2980
   chunk 74 optimal weight:    0.0030
   chunk 82 optimal weight:    1.9990
   chunk 84 optimal weight:    1.9990
   chunk 53 optimal weight:    1.9990
   chunk 5 optimal weight:    0.8980
   chunk 35 optimal weight:    0.9980
   chunk 58 optimal weight:    0.4980
   chunk 41 optimal weight:    2.9990
   overall best weight:    0.4990

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

Flipped N/Q/H residues before XYZ refinement:
C  59 ASN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3720 r_free = 0.3720 target = 0.109156 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 39)----------------|
| r_work = 0.3485 r_free = 0.3485 target = 0.092897 restraints weight = 102316.621|
|-----------------------------------------------------------------------------|
r_work (start): 0.3468 rms_B_bonded: 3.52
r_work: 0.3280 rms_B_bonded: 3.60 restraints_weight: 0.5000
r_work (final): 0.3280
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3276
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3276 r_free = 0.3276    target_work(ls_wunit_k1) = 0.082         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       22 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3276 r_free = 0.3276    target_work(ls_wunit_k1) = 0.082         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       22 |
|-----------------------------------------------------------------------------|
r_final: 0.3276
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8751
moved from start:          0.2130

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.045   7730  Z= 0.166
  Angle     :  0.435   6.230  10496  Z= 0.241
  Chirality :  0.041   0.131   1238
  Planarity :  0.002   0.022   1374
  Dihedral  :  4.103  18.177   1125
  Min Nonbonded Distance : 2.516

Molprobity Statistics.
  All-atom Clashscore : 4.06
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.22 %
    Favored  : 98.78 %
  Rotamer:
    Outliers :  1.13 %
    Allowed  : 12.27 %
    Favored  : 86.61 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  3.20 (0.28), residues: 1083
  helix:  3.21 (0.22), residues: 540
  sheet: -0.05 (0.41), residues: 176
  loop :  1.76 (0.39), residues: 367

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.005   0.001   HIS C 128 
 PHE   0.004   0.001   PHE C 260 
 TYR   0.007   0.001   TYR A 159 
 ARG   0.002   0.000   ARG D  55 

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

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

  2166 Ramachandran restraints generated.
    1083 Oldfield, 0 Emsley, 1083 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2166 Ramachandran restraints generated.
    1083 Oldfield, 0 Emsley, 1083 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  110 residues out of total 731 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 106
  time to evaluate  : 0.798 
Fit side-chains
  outliers start: 4
  outliers final: 5
  residues processed: 110
  average time/residue: 1.7237
  time to fit residues: 197.9676
Evaluate side-chains
  109 residues out of total 731 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 104
  time to evaluate  : 0.895 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  255 VAL
Chi-restraints excluded: chain B residue  255 VAL
Chi-restraints excluded: chain B residue  261 ILE
Chi-restraints excluded: chain C residue  255 VAL
Chi-restraints excluded: chain D residue  255 VAL
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 98
   random chunks:
   chunk 55 optimal weight:    2.9990
   chunk 18 optimal weight:    3.9990
   chunk 53 optimal weight:    1.9990
   chunk 74 optimal weight:    1.9990
   chunk 11 optimal weight:    0.9980
   chunk 64 optimal weight:    0.7980
   chunk 96 optimal weight:    2.9990
   chunk 36 optimal weight:    0.0020
   chunk 12 optimal weight:    0.9990
   chunk 93 optimal weight:    0.9990
   chunk 75 optimal weight:    1.9990
   overall best weight:    0.7592

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

Flipped N/Q/H residues before XYZ refinement:
C  59 ASN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3699 r_free = 0.3699 target = 0.107852 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 41)----------------|
| r_work = 0.3461 r_free = 0.3461 target = 0.091602 restraints weight = 98210.814|
|-----------------------------------------------------------------------------|
r_work (start): 0.3444 rms_B_bonded: 3.44
r_work: 0.3256 rms_B_bonded: 3.55 restraints_weight: 0.5000
r_work (final): 0.3256
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3252
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3252 r_free = 0.3252    target_work(ls_wunit_k1) = 0.081         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       22 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3252 r_free = 0.3252    target_work(ls_wunit_k1) = 0.081         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       22 |
|-----------------------------------------------------------------------------|
r_final: 0.3252
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8771
moved from start:          0.2014

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.023   7730  Z= 0.204
  Angle     :  0.452   4.651  10496  Z= 0.251
  Chirality :  0.042   0.134   1238
  Planarity :  0.003   0.022   1374
  Dihedral  :  4.221  18.657   1125
  Min Nonbonded Distance : 2.591

Molprobity Statistics.
  All-atom Clashscore : 3.99
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.22 %
    Favored  : 98.78 %
  Rotamer:
    Outliers :  1.25 %
    Allowed  : 12.39 %
    Favored  : 86.36 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  3.13 (0.28), residues: 1083
  helix:  3.12 (0.22), residues: 541
  sheet: -0.07 (0.41), residues: 176
  loop :  1.78 (0.39), residues: 366

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.006   0.001   HIS B 128 
 PHE   0.003   0.001   PHE A 207 
 TYR   0.007   0.002   TYR B 241 
 ARG   0.002   0.000   ARG C   8 

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

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

  2166 Ramachandran restraints generated.
    1083 Oldfield, 0 Emsley, 1083 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2166 Ramachandran restraints generated.
    1083 Oldfield, 0 Emsley, 1083 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  114 residues out of total 731 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 109
  time to evaluate  : 0.795 
Fit side-chains
  outliers start: 5
  outliers final: 5
  residues processed: 113
  average time/residue: 1.8248
  time to fit residues: 214.7813
Evaluate side-chains
  112 residues out of total 731 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 107
  time to evaluate  : 0.860 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  255 VAL
Chi-restraints excluded: chain B residue  255 VAL
Chi-restraints excluded: chain B residue  261 ILE
Chi-restraints excluded: chain C residue  255 VAL
Chi-restraints excluded: chain D residue  255 VAL
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 98
   random chunks:
   chunk 15 optimal weight:    0.9980
   chunk 51 optimal weight:    2.9990
   chunk 21 optimal weight:    0.6980
   chunk 48 optimal weight:    1.9990
   chunk 77 optimal weight:    2.9990
   chunk 35 optimal weight:    0.5980
   chunk 58 optimal weight:    0.9980
   chunk 97 optimal weight:    0.0670
   chunk 84 optimal weight:    0.5980
   chunk 39 optimal weight:    0.9980
   chunk 59 optimal weight:    0.6980
   overall best weight:    0.5318

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

Flipped N/Q/H residues before XYZ refinement:
C  59 ASN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3717 r_free = 0.3717 target = 0.108879 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 41)----------------|
| r_work = 0.3481 r_free = 0.3481 target = 0.092681 restraints weight = 98034.140|
|-----------------------------------------------------------------------------|
r_work (start): 0.3464 rms_B_bonded: 3.44
r_work: 0.3279 rms_B_bonded: 3.55 restraints_weight: 0.5000
r_work (final): 0.3279
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3274
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3274 r_free = 0.3274    target_work(ls_wunit_k1) = 0.082         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       22 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3275 r_free = 0.3275    target_work(ls_wunit_k1) = 0.082         |
| occupancies: max = 1.00  min = 0.00   number of occupancies < 0.1:       22 |
|-----------------------------------------------------------------------------|
r_final: 0.3275
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8752
moved from start:          0.2125

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.049   7730  Z= 0.170
  Angle     :  0.438   4.644  10496  Z= 0.242
  Chirality :  0.041   0.132   1238
  Planarity :  0.002   0.023   1374
  Dihedral  :  4.125  18.280   1125
  Min Nonbonded Distance : 2.588

Molprobity Statistics.
  All-atom Clashscore : 4.25
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.22 %
    Favored  : 98.78 %
  Rotamer:
    Outliers :  1.25 %
    Allowed  : 12.64 %
    Favored  : 86.11 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  3.19 (0.28), residues: 1083
  helix:  3.20 (0.22), residues: 540
  sheet: -0.03 (0.41), residues: 176
  loop :  1.75 (0.39), residues: 367

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 HIS   0.005   0.001   HIS B 128 
 PHE   0.004   0.001   PHE C 260 
 TYR   0.007   0.002   TYR C 241 
 ARG   0.002   0.000   ARG B   8 
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 8559.37 seconds
wall clock time: 147 minutes 17.42 seconds (8837.42 seconds total)