Starting phenix.real_space_refine
on Tue Feb 11 23:56:33 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/7wp8_32678/02_2025/7wp8_32678.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/7wp8_32678/02_2025/7wp8_32678.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=3.88
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/cci-nas-00/data/ceres_data/7wp8_32678/02_2025/7wp8_32678.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/7wp8_32678/02_2025/7wp8_32678.map"
    model {
      file = "/net/cci-nas-00/data/ceres_data/7wp8_32678/02_2025/7wp8_32678.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/7wp8_32678/02_2025/7wp8_32678.cif"
  }
  resolution = 3.88
  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=  -0.000 sd=   0.011
Set stop_for_unknowns flag
  Set to: True
Assert model is a single copy model
Assert all atoms have isotropic ADPs
Construct map_model_manager
Extract box with map and model
Check model and map are aligned
Set scattering table
  Set to: electron
  Number of scattering types: 4
    Type Number    sf(0)   Gaussians
     S      31      5.16       5
     C    4313      2.51       5
     N    1123      2.21       5
     O    1330      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 19 residue(s): 0.02s

  Monomer Library directory:
    "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib"
  Total number of atoms: 6797
  Number of models: 1
  Model: ""
    Number of chains: 9
    Chain: "C"
      Number of atoms: 805
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 104, 805
          Classifications: {'peptide': 104}
          Modifications used: {'COO': 1}
          Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 98}
    Chain: "D"
      Number of atoms: 919
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 118, 919
          Classifications: {'peptide': 118}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 3, 'TRANS': 114}
    Chain: "E"
      Number of atoms: 966
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 119, 966
          Classifications: {'peptide': 119}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 4, 'TRANS': 114}
    Chain: "F"
      Number of atoms: 1470
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 183, 1470
          Classifications: {'peptide': 183}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 9, 'TRANS': 173}
    Chain: "G"
      Number of atoms: 874
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 113, 874
          Classifications: {'peptide': 113}
          Modifications used: {'COO': 1}
          Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 107}
    Chain: "H"
      Number of atoms: 930
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 118, 930
          Classifications: {'peptide': 118}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 4, 'TRANS': 113}
    Chain: "L"
      Number of atoms: 791
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 106, 791
          Classifications: {'peptide': 106}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 8, 'TRANS': 97}
    Chain: "A"
      Number of atoms: 28
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 2, 28
          Unusual residues: {'NAG': 2}
          Classifications: {'undetermined': 2}
          Link IDs: {None: 1}
          Unresolved non-hydrogen bonds: 2
          Unresolved non-hydrogen angles: 4
          Unresolved non-hydrogen dihedrals: 6
          Unresolved non-hydrogen chiralities: 2
    Chain: "L"
      Number of atoms: 14
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 1, 14
          Unusual residues: {'NAG': 1}
          Classifications: {'undetermined': 1}
          Unresolved non-hydrogen bonds: 1
          Unresolved non-hydrogen angles: 2
          Unresolved non-hydrogen dihedrals: 3
          Unresolved non-hydrogen chiralities: 1
  Time building chain proxies: 5.29, per 1000 atoms: 0.78
  Number of scatterers: 6797
  At special positions: 0
  Unit cell: (89.47, 112.032, 112.032, 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      31     16.00
     O    1330      8.00
     N    1123      7.00
     C    4313      6.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=7, symmetry=0
    Simple disulfide: pdb=" SG  CYS C  23 " - pdb=" SG  CYS C  88 " distance=2.03
    Simple disulfide: pdb=" SG  CYS D  22 " - pdb=" SG  CYS D  96 " distance=2.03
    Simple disulfide: pdb=" SG  CYS E  22 " - pdb=" SG  CYS E  96 " distance=2.15
    Simple disulfide: pdb=" SG  CYS F 379 " - pdb=" SG  CYS F 432 " distance=2.03
    Simple disulfide: pdb=" SG  CYS F 480 " - pdb=" SG  CYS F 488 " distance=2.03
    Simple disulfide: pdb=" SG  CYS G  23 " - pdb=" SG  CYS G  94 " distance=2.03
    Simple disulfide: pdb=" SG  CYS H  22 " - pdb=" SG  CYS H  96 " distance=2.03

  Automatic linking
    Parameters for automatic linking
      Linking & cutoffs
        Metal                : Auto  - 3.00
        Amino acid           : True  - 1.90
        Carbohydrate         : True  - 1.99
        Ligands              : True  - 1.99
        Small molecules      : False - 1.98
        Amino acid - RNA/DNA : False
      
  Number of custom bonds: simple=0, symmetry=0
  Links applied
    BETA1-4
      " NAG A   1 " - " NAG A   2 "
    NAG-ASN
      " NAG A   1 " - " ASN F 343 "
      " NAG L 201 " - " ASN L  26 "
  Time building additional restraints: 1.59
  Conformation dependent library (CDL) restraints added in 962.7 milliseconds
  

  1694 Ramachandran restraints generated.
    847 Oldfield, 0 Emsley, 847 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
    Skipped
      Input volumes are d-peptide like
        pdb=" CB  VAL F 503 "
  Number of C-beta restraints generated:  1574

  Finding SS restraints...
    Secondary structure from input PDB file:
      6 helices and 21 sheets defined
      3.6% alpha, 25.8% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 0.94
  Creating SS restraints...
    Processing helix  chain 'D' and resid 28 through 32
      removed outlier: 3.850A  pdb=" N   ARG D  31 " --> pdb=" O   THR D  28 " (cutoff:3.500A)
      removed outlier: 4.051A  pdb=" N   TYR D  32 " --> pdb=" O   PHE D  29 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'D' and resid 28 through 32'
    Processing helix  chain 'D' and resid 87 through 91
      removed outlier: 3.866A  pdb=" N   SER D  91 " --> pdb=" O   SER D  88 " (cutoff:3.500A)
    Processing helix  chain 'E' and resid 74 through 76
      No H-bonds generated for 'chain 'E' and resid 74 through 76'
    Processing helix  chain 'E' and resid 87 through 91
      removed outlier: 3.703A  pdb=" N   ASP E  90 " --> pdb=" O   THR E  87 " (cutoff:3.500A)
      removed outlier: 4.028A  pdb=" N   SER E  91 " --> pdb=" O   SER E  88 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'E' and resid 87 through 91'
    Processing helix  chain 'F' and resid 403 through 410
      removed outlier: 3.524A  pdb=" N   GLU F 406 " --> pdb=" O   ARG F 403 " (cutoff:3.500A)
      removed outlier: 5.088A  pdb=" N   ARG F 408 " --> pdb=" O   ASP F 405 " (cutoff:3.500A)
    Processing helix  chain 'H' and resid 28 through 32
      removed outlier: 3.893A  pdb=" N   TYR H  32 " --> pdb=" O   PHE H  29 " (cutoff:3.500A)
    Processing sheet with id=AA1, first strand: chain 'C' and resid 5 through 6
      removed outlier: 4.160A  pdb=" N   ASP C  70 " --> pdb=" O   SER C  67 " (cutoff:3.500A)
    Processing sheet with id=AA2, first strand: chain 'C' and resid 10 through 12
      removed outlier: 6.158A  pdb=" N   LEU C  11 " --> pdb=" O   GLU C 105 " (cutoff:3.500A)
      removed outlier: 6.815A  pdb=" N   TRP C  35 " --> pdb=" O   LEU C  47 " (cutoff:3.500A)
      removed outlier: 3.541A  pdb=" N   LEU C  47 " --> pdb=" O   TRP C  35 " (cutoff:3.500A)
    Processing sheet with id=AA3, first strand: chain 'D' and resid 4 through 7
      removed outlier: 3.697A  pdb=" N   LEU D   4 " --> pdb=" O   SER D  25 " (cutoff:3.500A)
      removed outlier: 3.783A  pdb=" N   SER D  25 " --> pdb=" O   LEU D   4 " (cutoff:3.500A)
      removed outlier: 3.766A  pdb=" N   THR D  78 " --> pdb=" O   ASP D  73 " (cutoff:3.500A)
    Processing sheet with id=AA4, first strand: chain 'D' and resid 18 through 19
    Processing sheet with id=AA5, first strand: chain 'D' and resid 59 through 60
      removed outlier: 6.289A  pdb=" N   TRP D  47 " --> pdb=" O   LYS D  38 " (cutoff:3.500A)
      removed outlier: 6.447A  pdb=" N   LYS D  38 " --> pdb=" O   TRP D  47 " (cutoff:3.500A)
      removed outlier: 3.713A  pdb=" N   GLY D  49 " --> pdb=" O   TRP D  36 " (cutoff:3.500A)
      removed outlier: 6.364A  pdb=" N   ARG D  98 " --> pdb=" O   ALA D 108 " (cutoff:3.500A)
    Processing sheet with id=AA6, first strand: chain 'D' and resid 59 through 60
      removed outlier: 6.289A  pdb=" N   TRP D  47 " --> pdb=" O   LYS D  38 " (cutoff:3.500A)
      removed outlier: 6.447A  pdb=" N   LYS D  38 " --> pdb=" O   TRP D  47 " (cutoff:3.500A)
      removed outlier: 3.713A  pdb=" N   GLY D  49 " --> pdb=" O   TRP D  36 " (cutoff:3.500A)
    Processing sheet with id=AA7, first strand: chain 'E' and resid 3 through 5
      removed outlier: 3.511A  pdb=" N   THR E  71 " --> pdb=" O   TYR E  80 " (cutoff:3.500A)
    Processing sheet with id=AA8, first strand: chain 'E' and resid 9 through 12
    Processing sheet with id=AA9, first strand: chain 'E' and resid 59 through 60
      removed outlier: 3.565A  pdb=" N   HIS E  59 " --> pdb=" O   ARG E  50 " (cutoff:3.500A)
      removed outlier: 7.018A  pdb=" N   TRP E  36 " --> pdb=" O   ILE E  48 " (cutoff:3.500A)
      removed outlier: 4.502A  pdb=" N   ARG E  50 " --> pdb=" O   MET E  34 " (cutoff:3.500A)
      removed outlier: 6.697A  pdb=" N   MET E  34 " --> pdb=" O   ARG E  50 " (cutoff:3.500A)
      removed outlier: 3.537A  pdb=" N   VAL E  37 " --> pdb=" O   TYR E  95 " (cutoff:3.500A)
      removed outlier: 4.351A  pdb=" N   TYR E 108 " --> pdb=" O   ARG E  98 " (cutoff:3.500A)
    Processing sheet with id=AB1, first strand: chain 'F' and resid 357 through 358
      removed outlier: 3.737A  pdb=" N   ASP F 398 " --> pdb=" O   VAL F 512 " (cutoff:3.500A)
      removed outlier: 3.638A  pdb=" N   VAL F 433 " --> pdb=" O   LYS F 378 " (cutoff:3.500A)
      removed outlier: 3.587A  pdb=" N   LYS F 378 " --> pdb=" O   VAL F 433 " (cutoff:3.500A)
    Processing sheet with id=AB2, first strand: chain 'F' and resid 452 through 454
    Processing sheet with id=AB3, first strand: chain 'G' and resid 10 through 13
      removed outlier: 3.502A  pdb=" N   MET G  13 " --> pdb=" O   GLU G 111 " (cutoff:3.500A)
    Processing sheet with id=AB4, first strand: chain 'G' and resid 19 through 20
    Processing sheet with id=AB5, first strand: chain 'G' and resid 50 through 52
    Processing sheet with id=AB6, first strand: chain 'G' and resid 54 through 55
      removed outlier: 3.783A  pdb=" N   THR G  59 " --> pdb=" O   TYR G  55 " (cutoff:3.500A)
    Processing sheet with id=AB7, first strand: chain 'H' and resid 3 through 6
    Processing sheet with id=AB8, first strand: chain 'H' and resid 10 through 12
      removed outlier: 6.590A  pdb=" N   GLU H  10 " --> pdb=" O   THR H 115 " (cutoff:3.500A)
      removed outlier: 4.179A  pdb=" N   THR H 112 " --> pdb=" O   TYR H  94 " (cutoff:3.500A)
      removed outlier: 3.526A  pdb=" N   TYR H  94 " --> pdb=" O   THR H 112 " (cutoff:3.500A)
      removed outlier: 3.707A  pdb=" N   LEU H 114 " --> pdb=" O   ALA H  92 " (cutoff:3.500A)
    Processing sheet with id=AB9, first strand: chain 'H' and resid 58 through 60
      removed outlier: 3.518A  pdb=" N   ILE H  59 " --> pdb=" O   TRP H  50 " (cutoff:3.500A)
      removed outlier: 6.841A  pdb=" N   TRP H  36 " --> pdb=" O   ILE H  48 " (cutoff:3.500A)
      removed outlier: 4.464A  pdb=" N   TRP H  50 " --> pdb=" O   ILE H  34 " (cutoff:3.500A)
      removed outlier: 6.516A  pdb=" N   ILE H  34 " --> pdb=" O   TRP H  50 " (cutoff:3.500A)
      removed outlier: 3.806A  pdb=" N   GLY H  98 " --> pdb=" O   PHE H 107 " (cutoff:3.500A)
    Processing sheet with id=AC1, first strand: chain 'L' and resid 10 through 12
    Processing sheet with id=AC2, first strand: chain 'L' and resid 19 through 24
      removed outlier: 3.727A  pdb=" N   TYR L  70 " --> pdb=" O   CYS L  23 " (cutoff:3.500A)
      removed outlier: 3.729A  pdb=" N   SER L  69 " --> pdb=" O   SER L  66 " (cutoff:3.500A)
    Processing sheet with id=AC3, first strand: chain 'L' and resid 43 through 47
      removed outlier: 6.722A  pdb=" N   TRP L  34 " --> pdb=" O   TRP L  46 " (cutoff:3.500A)

    143 hydrogen bonds defined for protein.
    321 hydrogen bond angles defined for protein.
    Restraints generated for nucleic acids:
      0 hydrogen bonds
      0 hydrogen bond angles
      0 basepair planarities
      0 basepair parallelities
      0 stacking parallelities
  Total time for adding SS restraints: 1.74

  Time building geometry restraints manager: 1.88 seconds

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

  Histogram of bond lengths:
        1.11 -     1.25: 1092
        1.25 -     1.39: 1865
        1.39 -     1.54: 3785
        1.54 -     1.68: 193
        1.68 -     1.82: 42
  Bond restraints: 6977
  Sorted by residual:
  bond pdb=" CA  VAL F 503 "
       pdb=" C   VAL F 503 "
    ideal  model  delta    sigma   weight residual
    1.523  1.336  0.188 1.27e-02 6.20e+03 2.18e+02
  bond pdb=" C   GLN F 498 "
       pdb=" N   PRO F 499 "
    ideal  model  delta    sigma   weight residual
    1.337  1.206  0.131 1.11e-02 8.12e+03 1.39e+02
  bond pdb=" CA  VAL F 503 "
       pdb=" CB  VAL F 503 "
    ideal  model  delta    sigma   weight residual
    1.540  1.400  0.141 1.25e-02 6.40e+03 1.26e+02
  bond pdb=" CA  GLN F 498 "
       pdb=" C   GLN F 498 "
    ideal  model  delta    sigma   weight residual
    1.524  1.390  0.134 1.28e-02 6.10e+03 1.09e+02
  bond pdb=" C   VAL F 503 "
       pdb=" O   VAL F 503 "
    ideal  model  delta    sigma   weight residual
    1.237  1.121  0.116 1.17e-02 7.31e+03 9.88e+01
  ... (remaining 6972 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     2.50: 9196
        2.50 -     5.01: 214
        5.01 -     7.51: 44
        7.51 -    10.02: 14
       10.02 -    12.52: 7
  Bond angle restraints: 9475
  Sorted by residual:
  angle pdb=" N   VAL F 503 "
        pdb=" CA  VAL F 503 "
        pdb=" CB  VAL F 503 "
      ideal   model   delta    sigma   weight residual
     110.54  123.06  -12.52 1.36e+00 5.41e-01 8.48e+01
  angle pdb=" CA  GLY F 504 "
        pdb=" C   GLY F 504 "
        pdb=" O   GLY F 504 "
      ideal   model   delta    sigma   weight residual
     120.75  111.28    9.47 1.03e+00 9.43e-01 8.46e+01
  angle pdb=" C   GLN F 498 "
        pdb=" N   PRO F 499 "
        pdb=" CA  PRO F 499 "
      ideal   model   delta    sigma   weight residual
     119.87  129.27   -9.40 1.04e+00 9.25e-01 8.17e+01
  angle pdb=" CA  PRO F 499 "
        pdb=" C   PRO F 499 "
        pdb=" O   PRO F 499 "
      ideal   model   delta    sigma   weight residual
     118.86  108.34   10.52 1.38e+00 5.25e-01 5.82e+01
  angle pdb=" N   THR E 113 "
        pdb=" CA  THR E 113 "
        pdb=" C   THR E 113 "
      ideal   model   delta    sigma   weight residual
     108.52  120.80  -12.28 1.63e+00 3.76e-01 5.68e+01
  ... (remaining 9470 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    17.87: 3692
       17.87 -    35.74: 352
       35.74 -    53.61: 54
       53.61 -    71.48: 9
       71.48 -    89.35: 12
  Dihedral angle restraints: 4119
    sinusoidal: 1633
      harmonic: 2486
  Sorted by residual:
  dihedral pdb=" CA  TYR G  55 "
           pdb=" C   TYR G  55 "
           pdb=" N   PHE G  56 "
           pdb=" CA  PHE G  56 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00 -132.22  -47.78     0      5.00e+00 4.00e-02 9.13e+01
  dihedral pdb=" CB  CYS E  22 "
           pdb=" SG  CYS E  22 "
           pdb=" SG  CYS E  96 "
           pdb=" CB  CYS E  96 "
      ideal   model   delta sinusoidal    sigma   weight residual
     -86.00    0.81  -86.81     1      1.00e+01 1.00e-02 9.07e+01
  dihedral pdb=" CB  CYS H  22 "
           pdb=" SG  CYS H  22 "
           pdb=" SG  CYS H  96 "
           pdb=" CB  CYS H  96 "
      ideal   model   delta sinusoidal    sigma   weight residual
      93.00  157.16  -64.16     1      1.00e+01 1.00e-02 5.42e+01
  ... (remaining 4116 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.531: 1006
       0.531 -    1.062: 0
       1.062 -    1.593: 0
       1.593 -    2.124: 0
       2.124 -    2.655: 1
  Chirality restraints: 1007
  Sorted by residual:
  chirality pdb=" CA  VAL F 503 "
            pdb=" N   VAL F 503 "
            pdb=" C   VAL F 503 "
            pdb=" CB  VAL F 503 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.44   -0.21    2.66 2.00e-01 2.50e+01 1.76e+02
  chirality pdb=" CA  PRO F 499 "
            pdb=" N   PRO F 499 "
            pdb=" C   PRO F 499 "
            pdb=" CB  PRO F 499 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.72    2.31    0.40 2.00e-01 2.50e+01 4.10e+00
  chirality pdb=" CA  ASN F 343 "
            pdb=" N   ASN F 343 "
            pdb=" C   ASN F 343 "
            pdb=" CB  ASN F 343 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.12    0.39 2.00e-01 2.50e+01 3.74e+00
  ... (remaining 1004 not shown)

  Planarity restraints: 1214
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C2  NAG A   1 "    0.310 2.00e-02 2.50e+03   2.59e-01 8.41e+02
        pdb=" C7  NAG A   1 "   -0.080 2.00e-02 2.50e+03
        pdb=" C8  NAG A   1 "    0.191 2.00e-02 2.50e+03
        pdb=" N2  NAG A   1 "   -0.444 2.00e-02 2.50e+03
        pdb=" O7  NAG A   1 "    0.023 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C2  NAG L 201 "   -0.201 2.00e-02 2.50e+03   1.65e-01 3.39e+02
        pdb=" C7  NAG L 201 "    0.059 2.00e-02 2.50e+03
        pdb=" C8  NAG L 201 "   -0.148 2.00e-02 2.50e+03
        pdb=" N2  NAG L 201 "    0.263 2.00e-02 2.50e+03
        pdb=" O7  NAG L 201 "    0.028 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C2  NAG A   2 "    0.151 2.00e-02 2.50e+03   1.24e-01 1.93e+02
        pdb=" C7  NAG A   2 "   -0.043 2.00e-02 2.50e+03
        pdb=" C8  NAG A   2 "    0.113 2.00e-02 2.50e+03
        pdb=" N2  NAG A   2 "   -0.199 2.00e-02 2.50e+03
        pdb=" O7  NAG A   2 "   -0.022 2.00e-02 2.50e+03
  ... (remaining 1211 not shown)

  Histogram of nonbonded interaction distances:
        2.25 -     2.78: 1556
        2.78 -     3.31: 5631
        3.31 -     3.84: 11082
        3.84 -     4.37: 12156
        4.37 -     4.90: 21565
  Nonbonded interactions: 51990
  Sorted by model distance:
  nonbonded pdb=" O   GLY F 447 "
            pdb=" OH  TYR H  33 "
     model   vdw
     2.250 3.040
  nonbonded pdb=" CG2 VAL F 503 "
            pdb=" OE1 GLN F 506 "
     model   vdw
     2.269 3.460
  nonbonded pdb=" OG  SER D  17 "
            pdb=" O   LEU D  83 "
     model   vdw
     2.276 3.040
  nonbonded pdb=" OG  SER C  43 "
            pdb=" O   GLY D 111 "
     model   vdw
     2.283 3.040
  nonbonded pdb=" O   THR H 112 "
            pdb=" OG1 THR H 112 "
     model   vdw
     2.296 3.040
  ... (remaining 51985 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 group one per residue
Make a string to write initial .geo file
Internal consistency checks
Time:
  Set random seed:                         0.000
  Set model cs if undefined:               0.000
  Decide on map wrapping:                  0.000
  Normalize map: mean=0, sd=1:             4.950
  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:          0.310
  Check model and map are aligned:         0.050
  Set scattering table:                    0.070
  Process input model:                     19.710
  Find NCS groups from input model:        0.120
  Set up NCS constraints:                  0.030
  Set refine NCS operators:                0.000
  Adjust number of macro_cycles:           0.000
  Reset NCS operators:                     0.000
  Extract rigid body selections:           0.000
  Check and reset occupancies:             0.000
  Load rotamer database and sin/cos tables:2.970
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   28.220
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7831
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   0.188   6977  Z= 0.490
  Angle     :  1.006  12.525   9475  Z= 0.592
  Chirality :  0.106   2.655   1007
  Planarity :  0.012   0.259   1212
  Dihedral  : 14.513  89.355   2524
  Min Nonbonded Distance : 2.250

Molprobity Statistics.
  All-atom Clashscore : 7.91
  Ramachandran Plot:
    Outliers :  0.12 %
    Allowed  :  8.97 %
    Favored  : 90.91 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  6.15 %
    Favored  : 93.85 %
  Cbeta Deviations :  0.25 %
  Peptide Plane:
    Cis-proline     : 5.26 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.12 %

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: -4.12 (0.25), residues: 847
  helix: -4.94 (0.50), residues: 8
  sheet: -2.25 (0.29), residues: 284
  loop : -3.16 (0.22), residues: 555

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.016   0.002   TRP E  33 
 HIS   0.008   0.002   HIS H 101 
 PHE   0.017   0.002   PHE G 104 
 TYR   0.029   0.002   TYR D 104 
 ARG   0.005   0.001   ARG D  99 

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

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

  1694 Ramachandran restraints generated.
    847 Oldfield, 0 Emsley, 847 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1694 Ramachandran restraints generated.
    847 Oldfield, 0 Emsley, 847 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  221 residues out of total 732 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 221
  time to evaluate  : 0.760 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: C    4 MET cc_start: 0.8524 (mmm) cc_final: 0.8310 (mmt)
REVERT: D   38 LYS cc_start: 0.8200 (ptmt) cc_final: 0.7777 (ttpt)
REVERT: E   13 ARG cc_start: 0.7979 (mmt180) cc_final: 0.7344 (mtp85)
REVERT: E   65 LYS cc_start: 0.7906 (mttt) cc_final: 0.7596 (mtmt)
REVERT: G   13 MET cc_start: 0.7522 (tpt) cc_final: 0.7212 (tpt)
REVERT: G   35 GLN cc_start: 0.8008 (mp10) cc_final: 0.7517 (mp10)
REVERT: G   78 THR cc_start: 0.9036 (p) cc_final: 0.8800 (p)
REVERT: G   85 GLN cc_start: 0.8801 (mm110) cc_final: 0.8512 (mm110)
REVERT: H   29 PHE cc_start: 0.7988 (t80) cc_final: 0.7696 (t80)
REVERT: H   60 TYR cc_start: 0.8299 (m-80) cc_final: 0.7761 (m-80)
REVERT: L    4 LEU cc_start: 0.8584 (mt) cc_final: 0.8254 (mp)
REVERT: L   37 GLN cc_start: 0.6974 (tm-30) cc_final: 0.6514 (tm-30)
REVERT: L   88 GLN cc_start: 0.8262 (mp10) cc_final: 0.8021 (mp10)
  outliers start: 0
  outliers final: 0
  residues processed: 221
  average time/residue: 0.2286
  time to fit residues: 63.7544
Evaluate side-chains
  165 residues out of total 732 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 165
  time to evaluate  : 0.868 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 82
   random chunks:
   chunk 69 optimal weight:    6.9990
   chunk 62 optimal weight:    0.9980
   chunk 34 optimal weight:    1.9990
   chunk 21 optimal weight:    0.7980
   chunk 41 optimal weight:    0.5980
   chunk 33 optimal weight:    0.9980
   chunk 64 optimal weight:    0.9980
   chunk 24 optimal weight:    3.9990
   chunk 39 optimal weight:    1.9990
   chunk 47 optimal weight:    0.9980
   chunk 74 optimal weight:    5.9990
   overall best weight:    0.8780

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

Flipped N/Q/H residues before XYZ refinement:
C  38 GLN
C  90 GLN
D  39 GLN
** E   1 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
F 388 ASN
** F 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
F 448 ASN
** G  96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** G  97 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
H 101 HIS
** L  33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 6

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3754 r_free = 0.3754 target = 0.129643 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 37)----------------|
| r_work = 0.3411 r_free = 0.3411 target = 0.104992 restraints weight = 12451.273|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 33)----------------|
| r_work = 0.3449 r_free = 0.3449 target = 0.107547 restraints weight = 7902.248|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 37)----------------|
| r_work = 0.3475 r_free = 0.3475 target = 0.109315 restraints weight = 5894.495|
|-----------------------------------------------------------------------------|
r_work (final): 0.3471
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7856
moved from start:          0.2086

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.045   6977  Z= 0.240
  Angle     :  0.660   6.482   9475  Z= 0.350
  Chirality :  0.046   0.182   1007
  Planarity :  0.006   0.074   1212
  Dihedral  :  6.418  62.581   1012
  Min Nonbonded Distance : 2.456

Molprobity Statistics.
  All-atom Clashscore : 10.47
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  8.26 %
    Favored  : 91.74 %
  Rotamer:
    Outliers :  1.91 %
    Allowed  : 14.89 %
    Favored  : 83.20 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 5.26 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.12 %

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: -3.66 (0.26), residues: 847
  helix: -4.80 (0.65), residues: 8
  sheet: -1.89 (0.28), residues: 319
  loop : -2.87 (0.24), residues: 520

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.022   0.001   TRP D  36 
 HIS   0.002   0.001   HIS G  97 
 PHE   0.015   0.002   PHE F 456 
 TYR   0.026   0.002   TYR E  32 
 ARG   0.006   0.001   ARG L  60 

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

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

  1694 Ramachandran restraints generated.
    847 Oldfield, 0 Emsley, 847 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1694 Ramachandran restraints generated.
    847 Oldfield, 0 Emsley, 847 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  195 residues out of total 732 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 14
    poor density    : 181
  time to evaluate  : 0.763 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: C    4 MET cc_start: 0.8480 (mmm) cc_final: 0.8260 (mmt)
REVERT: C    8 HIS cc_start: 0.8497 (m90) cc_final: 0.8211 (m90)
REVERT: E   13 ARG cc_start: 0.7931 (mmt180) cc_final: 0.7633 (mmt180)
REVERT: G    4 MET cc_start: 0.7964 (tpp) cc_final: 0.7189 (mmm)
REVERT: G   35 GLN cc_start: 0.7973 (mp10) cc_final: 0.7711 (mp10)
REVERT: G   55 TYR cc_start: 0.7948 (p90) cc_final: 0.7688 (p90)
REVERT: H   29 PHE cc_start: 0.7919 (t80) cc_final: 0.7638 (t80)
REVERT: H  106 ASP cc_start: 0.7235 (m-30) cc_final: 0.6856 (m-30)
REVERT: L   32 MET cc_start: 0.7721 (mtp) cc_final: 0.7511 (mtp)
REVERT: L   37 GLN cc_start: 0.6603 (tm-30) cc_final: 0.6204 (tm-30)
  outliers start: 14
  outliers final: 9
  residues processed: 184
  average time/residue: 0.2260
  time to fit residues: 52.6991
Evaluate side-chains
  169 residues out of total 732 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 9
    poor density    : 160
  time to evaluate  : 0.793 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain C residue   78 VAL
Chi-restraints excluded: chain C residue   97 THR
Chi-restraints excluded: chain E residue   42 GLU
Chi-restraints excluded: chain F residue  425 LEU
Chi-restraints excluded: chain G residue    3 VAL
Chi-restraints excluded: chain G residue   84 VAL
Chi-restraints excluded: chain H residue   69 THR
Chi-restraints excluded: chain H residue   71 THR
Chi-restraints excluded: chain L residue   22 THR
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 82
   random chunks:
   chunk 16 optimal weight:    7.9990
   chunk 56 optimal weight:    0.7980
   chunk 17 optimal weight:    7.9990
   chunk 53 optimal weight:    2.9990
   chunk 60 optimal weight:    0.9990
   chunk 27 optimal weight:    0.2980
   chunk 18 optimal weight:    5.9990
   chunk 61 optimal weight:    4.9990
   chunk 79 optimal weight:    7.9990
   chunk 71 optimal weight:    1.9990
   chunk 39 optimal weight:    1.9990
   overall best weight:    1.2186

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

Flipped N/Q/H residues before XYZ refinement:
** C  90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
D   3 GLN
D  43 GLN
** E   1 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** E   3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** F 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** G  96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
G  97 HIS
** L  33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
L  37 GLN

Total number of N/Q/H flips: 4

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3718 r_free = 0.3718 target = 0.127277 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 32)----------------|
| r_work = 0.3368 r_free = 0.3368 target = 0.102569 restraints weight = 12701.812|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 37)----------------|
| r_work = 0.3406 r_free = 0.3406 target = 0.105009 restraints weight = 8109.969|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 24)----------------|
| r_work = 0.3430 r_free = 0.3430 target = 0.106624 restraints weight = 6124.739|
|-----------------------------------------------------------------------------|
r_work (final): 0.3426
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7910
moved from start:          0.2483

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.039   6977  Z= 0.279
  Angle     :  0.651   6.691   9475  Z= 0.345
  Chirality :  0.046   0.197   1007
  Planarity :  0.005   0.054   1212
  Dihedral  :  6.347  56.154   1012
  Min Nonbonded Distance : 2.499

Molprobity Statistics.
  All-atom Clashscore : 11.45
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  9.56 %
    Favored  : 90.44 %
  Rotamer:
    Outliers :  2.60 %
    Allowed  : 15.30 %
    Favored  : 82.10 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 5.26 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.12 %

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: -3.47 (0.27), residues: 847
  helix: -5.11 (0.35), residues: 14
  sheet: -1.75 (0.29), residues: 319
  loop : -2.69 (0.24), residues: 514

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.034   0.002   TRP D  36 
 HIS   0.004   0.001   HIS H 101 
 PHE   0.015   0.002   PHE G 104 
 TYR   0.016   0.002   TYR G  55 
 ARG   0.007   0.001   ARG L  60 

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

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

  1694 Ramachandran restraints generated.
    847 Oldfield, 0 Emsley, 847 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1694 Ramachandran restraints generated.
    847 Oldfield, 0 Emsley, 847 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  189 residues out of total 732 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 170
  time to evaluate  : 0.751 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: C    4 MET cc_start: 0.8581 (mmm) cc_final: 0.8305 (mmt)
REVERT: C    8 HIS cc_start: 0.8522 (m90) cc_final: 0.8202 (m90)
REVERT: C   65 SER cc_start: 0.9015 (m) cc_final: 0.8777 (t)
REVERT: D   29 PHE cc_start: 0.8651 (t80) cc_final: 0.8434 (t80)
REVERT: E   13 ARG cc_start: 0.7919 (mmt180) cc_final: 0.7618 (mmt180)
REVERT: E  103 GLU cc_start: 0.7674 (mm-30) cc_final: 0.7462 (mm-30)
REVERT: G    4 MET cc_start: 0.7926 (tpp) cc_final: 0.7222 (mmm)
REVERT: G   35 GLN cc_start: 0.7972 (mp10) cc_final: 0.7732 (mp10)
REVERT: G   55 TYR cc_start: 0.8016 (p90) cc_final: 0.7679 (p90)
REVERT: H   29 PHE cc_start: 0.8061 (t80) cc_final: 0.7767 (t80)
REVERT: H  101 HIS cc_start: 0.7516 (m90) cc_final: 0.7304 (m90)
REVERT: H  106 ASP cc_start: 0.7288 (m-30) cc_final: 0.6623 (m-30)
REVERT: L   37 GLN cc_start: 0.6667 (tm130) cc_final: 0.6287 (tm-30)
REVERT: L   89 GLN cc_start: 0.8651 (pt0) cc_final: 0.8317 (pt0)
  outliers start: 19
  outliers final: 15
  residues processed: 175
  average time/residue: 0.2260
  time to fit residues: 50.5816
Evaluate side-chains
  175 residues out of total 732 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 15
    poor density    : 160
  time to evaluate  : 0.785 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain C residue   30 ASP
Chi-restraints excluded: chain C residue   58 VAL
Chi-restraints excluded: chain C residue   78 VAL
Chi-restraints excluded: chain C residue   83 LEU
Chi-restraints excluded: chain C residue   97 THR
Chi-restraints excluded: chain D residue  115 LEU
Chi-restraints excluded: chain F residue  418 ILE
Chi-restraints excluded: chain F residue  425 LEU
Chi-restraints excluded: chain G residue    3 VAL
Chi-restraints excluded: chain G residue   84 VAL
Chi-restraints excluded: chain H residue   56 VAL
Chi-restraints excluded: chain H residue   69 THR
Chi-restraints excluded: chain H residue   71 THR
Chi-restraints excluded: chain H residue   93 VAL
Chi-restraints excluded: chain L residue   22 THR
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 82
   random chunks:
   chunk 75 optimal weight:    0.9990
   chunk 16 optimal weight:    1.9990
   chunk 20 optimal weight:    2.9990
   chunk 62 optimal weight:    0.2980
   chunk 49 optimal weight:    0.6980
   chunk 35 optimal weight:    1.9990
   chunk 0 optimal weight:    5.9990
   chunk 65 optimal weight:    0.3980
   chunk 27 optimal weight:    0.9990
   chunk 43 optimal weight:    1.9990
   chunk 26 optimal weight:    0.5980
   overall best weight:    0.5982

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

Flipped N/Q/H residues before XYZ refinement:
** C  90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** E   1 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** E   3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** F 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** G  96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** L  33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 0

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3752 r_free = 0.3752 target = 0.129750 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 47)----------------|
| r_work = 0.3400 r_free = 0.3400 target = 0.104612 restraints weight = 12809.693|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 39)----------------|
| r_work = 0.3441 r_free = 0.3441 target = 0.107226 restraints weight = 8075.955|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 37)----------------|
| r_work = 0.3467 r_free = 0.3467 target = 0.109001 restraints weight = 6035.659|
|-----------------------------------------------------------------------------|
r_work (final): 0.3464
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7861
moved from start:          0.2715

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.045   6977  Z= 0.195
  Angle     :  0.609   6.267   9475  Z= 0.321
  Chirality :  0.044   0.149   1007
  Planarity :  0.004   0.067   1212
  Dihedral  :  5.990  49.667   1012
  Min Nonbonded Distance : 2.527

Molprobity Statistics.
  All-atom Clashscore : 9.87
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  6.85 %
    Favored  : 93.15 %
  Rotamer:
    Outliers :  2.87 %
    Allowed  : 16.39 %
    Favored  : 80.74 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 5.26 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.12 %

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: -3.33 (0.27), residues: 847
  helix: -5.05 (0.40), residues: 14
  sheet: -1.66 (0.29), residues: 313
  loop : -2.59 (0.24), residues: 520

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.021   0.001   TRP D  36 
 HIS   0.002   0.001   HIS H 101 
 PHE   0.013   0.001   PHE G 104 
 TYR   0.017   0.001   TYR G  55 
 ARG   0.006   0.001   ARG L  60 

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

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

  1694 Ramachandran restraints generated.
    847 Oldfield, 0 Emsley, 847 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1694 Ramachandran restraints generated.
    847 Oldfield, 0 Emsley, 847 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  195 residues out of total 732 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 21
    poor density    : 174
  time to evaluate  : 0.725 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: C    4 MET cc_start: 0.8478 (mmm) cc_final: 0.8217 (mmt)
REVERT: C    8 HIS cc_start: 0.8513 (m90) cc_final: 0.8190 (m90)
REVERT: C   65 SER cc_start: 0.9041 (m) cc_final: 0.8796 (t)
REVERT: D   29 PHE cc_start: 0.8605 (t80) cc_final: 0.8387 (t80)
REVERT: E   13 ARG cc_start: 0.7956 (mmt180) cc_final: 0.7623 (mmt180)
REVERT: G    4 MET cc_start: 0.7945 (tpp) cc_final: 0.7190 (mmm)
REVERT: G   33 TYR cc_start: 0.7252 (m-10) cc_final: 0.7020 (m-10)
REVERT: G   35 GLN cc_start: 0.7987 (mp10) cc_final: 0.7717 (mp10)
REVERT: G   55 TYR cc_start: 0.7772 (p90) cc_final: 0.7549 (p90)
REVERT: G   59 THR cc_start: 0.8075 (p) cc_final: 0.7656 (p)
REVERT: H   29 PHE cc_start: 0.8067 (t80) cc_final: 0.7781 (t80)
REVERT: H  101 HIS cc_start: 0.7406 (m90) cc_final: 0.7194 (m90)
REVERT: L   37 GLN cc_start: 0.6631 (tm130) cc_final: 0.6209 (tm-30)
  outliers start: 21
  outliers final: 17
  residues processed: 180
  average time/residue: 0.2201
  time to fit residues: 50.4141
Evaluate side-chains
  176 residues out of total 732 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 17
    poor density    : 159
  time to evaluate  : 0.724 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain C residue   30 ASP
Chi-restraints excluded: chain C residue   58 VAL
Chi-restraints excluded: chain C residue   78 VAL
Chi-restraints excluded: chain C residue   83 LEU
Chi-restraints excluded: chain C residue   92 SER
Chi-restraints excluded: chain C residue   97 THR
Chi-restraints excluded: chain D residue  115 LEU
Chi-restraints excluded: chain E residue   42 GLU
Chi-restraints excluded: chain F residue  418 ILE
Chi-restraints excluded: chain F residue  425 LEU
Chi-restraints excluded: chain F residue  489 TYR
Chi-restraints excluded: chain G residue   84 VAL
Chi-restraints excluded: chain H residue   56 VAL
Chi-restraints excluded: chain H residue   69 THR
Chi-restraints excluded: chain H residue   71 THR
Chi-restraints excluded: chain H residue   93 VAL
Chi-restraints excluded: chain L residue   22 THR
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 82
   random chunks:
   chunk 67 optimal weight:    3.9990
   chunk 72 optimal weight:    4.9990
   chunk 59 optimal weight:    3.9990
   chunk 7 optimal weight:    0.4980
   chunk 73 optimal weight:    7.9990
   chunk 14 optimal weight:    5.9990
   chunk 53 optimal weight:    2.9990
   chunk 81 optimal weight:    0.0040
   chunk 32 optimal weight:    3.9990
   chunk 15 optimal weight:    0.8980
   chunk 46 optimal weight:   10.0000
   overall best weight:    1.6796

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

Flipped N/Q/H residues before XYZ refinement:
** C  90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** E   1 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** E   3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** F 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
G  43 GLN
** G  96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** L  33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
L  88 GLN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3713 r_free = 0.3713 target = 0.126211 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 39)----------------|
| r_work = 0.3350 r_free = 0.3350 target = 0.101080 restraints weight = 12802.271|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 38)----------------|
| r_work = 0.3388 r_free = 0.3388 target = 0.103526 restraints weight = 8277.904|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 36)----------------|
| r_work = 0.3413 r_free = 0.3413 target = 0.105185 restraints weight = 6282.584|
|-----------------------------------------------------------------------------|
r_work (final): 0.3406
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7971
moved from start:          0.2939

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.047   6977  Z= 0.348
  Angle     :  0.670   7.748   9475  Z= 0.356
  Chirality :  0.046   0.178   1007
  Planarity :  0.005   0.053   1212
  Dihedral  :  6.595  53.520   1012
  Min Nonbonded Distance : 2.492

Molprobity Statistics.
  All-atom Clashscore : 11.67
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  : 11.57 %
    Favored  : 88.43 %
  Rotamer:
    Outliers :  3.14 %
    Allowed  : 16.39 %
    Favored  : 80.46 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 5.26 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.12 %

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: -3.34 (0.27), residues: 847
  helix: -5.08 (0.37), residues: 14
  sheet: -1.64 (0.29), residues: 315
  loop : -2.61 (0.24), residues: 518

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.013   0.002   TRP D  36 
 HIS   0.005   0.001   HIS H 101 
 PHE   0.015   0.002   PHE D 107 
 TYR   0.017   0.002   TYR G  55 
 ARG   0.005   0.001   ARG L  60 

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

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

  1694 Ramachandran restraints generated.
    847 Oldfield, 0 Emsley, 847 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1694 Ramachandran restraints generated.
    847 Oldfield, 0 Emsley, 847 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  185 residues out of total 732 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 23
    poor density    : 162
  time to evaluate  : 0.869 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: C    4 MET cc_start: 0.8530 (mmm) cc_final: 0.8180 (mmt)
REVERT: C    8 HIS cc_start: 0.8529 (m90) cc_final: 0.8198 (m90)
REVERT: D   29 PHE cc_start: 0.8620 (t80) cc_final: 0.8380 (t80)
REVERT: E   13 ARG cc_start: 0.7955 (mmt180) cc_final: 0.7532 (mtp85)
REVERT: E   37 VAL cc_start: 0.8280 (t) cc_final: 0.8045 (m)
REVERT: G    4 MET cc_start: 0.7995 (OUTLIER) cc_final: 0.7291 (mmm)
REVERT: G   35 GLN cc_start: 0.7938 (mp10) cc_final: 0.7693 (mp10)
REVERT: G   55 TYR cc_start: 0.8031 (p90) cc_final: 0.7646 (p90)
REVERT: G   59 THR cc_start: 0.8353 (p) cc_final: 0.7799 (p)
REVERT: H   29 PHE cc_start: 0.8149 (t80) cc_final: 0.7889 (t80)
REVERT: L   37 GLN cc_start: 0.6733 (tm130) cc_final: 0.6249 (tm-30)
  outliers start: 23
  outliers final: 20
  residues processed: 168
  average time/residue: 0.2443
  time to fit residues: 52.3187
Evaluate side-chains
  178 residues out of total 732 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 21
    poor density    : 157
  time to evaluate  : 0.723 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain C residue   30 ASP
Chi-restraints excluded: chain C residue   53 THR
Chi-restraints excluded: chain C residue   58 VAL
Chi-restraints excluded: chain C residue   78 VAL
Chi-restraints excluded: chain C residue   83 LEU
Chi-restraints excluded: chain C residue   92 SER
Chi-restraints excluded: chain C residue   97 THR
Chi-restraints excluded: chain D residue   23 LYS
Chi-restraints excluded: chain D residue  115 LEU
Chi-restraints excluded: chain E residue   42 GLU
Chi-restraints excluded: chain F residue  418 ILE
Chi-restraints excluded: chain F residue  425 LEU
Chi-restraints excluded: chain F residue  489 TYR
Chi-restraints excluded: chain G residue    4 MET
Chi-restraints excluded: chain G residue   10 SER
Chi-restraints excluded: chain G residue   84 VAL
Chi-restraints excluded: chain H residue   56 VAL
Chi-restraints excluded: chain H residue   71 THR
Chi-restraints excluded: chain H residue   93 VAL
Chi-restraints excluded: chain L residue   10 ILE
Chi-restraints excluded: chain L residue   22 THR
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 82
   random chunks:
   chunk 44 optimal weight:    2.9990
   chunk 14 optimal weight:    3.9990
   chunk 76 optimal weight:    3.9990
   chunk 72 optimal weight:    4.9990
   chunk 18 optimal weight:    7.9990
   chunk 11 optimal weight:    0.9990
   chunk 53 optimal weight:    1.9990
   chunk 79 optimal weight:    0.9990
   chunk 30 optimal weight:    3.9990
   chunk 5 optimal weight:    0.8980
   chunk 67 optimal weight:    0.0670
   overall best weight:    0.9924

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

Flipped N/Q/H residues before XYZ refinement:
** C  90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** F 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** G  27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** G  96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** L  33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
L  88 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3742 r_free = 0.3742 target = 0.128222 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 47)----------------|
| r_work = 0.3385 r_free = 0.3385 target = 0.103204 restraints weight = 12748.211|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 42)----------------|
| r_work = 0.3424 r_free = 0.3424 target = 0.105735 restraints weight = 8114.013|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 37)----------------|
| r_work = 0.3450 r_free = 0.3450 target = 0.107465 restraints weight = 6097.379|
|-----------------------------------------------------------------------------|
r_work (final): 0.3445
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7914
moved from start:          0.3166

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.044   6977  Z= 0.246
  Angle     :  0.632   6.670   9475  Z= 0.333
  Chirality :  0.044   0.154   1007
  Planarity :  0.004   0.051   1212
  Dihedral  :  6.283  49.296   1012
  Min Nonbonded Distance : 2.508

Molprobity Statistics.
  All-atom Clashscore : 10.77
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  7.91 %
    Favored  : 92.09 %
  Rotamer:
    Outliers :  3.42 %
    Allowed  : 18.03 %
    Favored  : 78.55 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 5.26 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.12 %

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: -3.14 (0.27), residues: 847
  helix: -5.01 (0.41), residues: 14
  sheet: -1.46 (0.30), residues: 317
  loop : -2.52 (0.24), residues: 516

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.012   0.001   TRP D  36 
 HIS   0.003   0.001   HIS H 101 
 PHE   0.017   0.002   PHE H 107 
 TYR   0.018   0.001   TYR G  55 
 ARG   0.007   0.001   ARG L  60 

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

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

  1694 Ramachandran restraints generated.
    847 Oldfield, 0 Emsley, 847 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1694 Ramachandran restraints generated.
    847 Oldfield, 0 Emsley, 847 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  184 residues out of total 732 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 25
    poor density    : 159
  time to evaluate  : 0.707 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: C    4 MET cc_start: 0.8452 (mmm) cc_final: 0.8180 (mmt)
REVERT: C    8 HIS cc_start: 0.8514 (m90) cc_final: 0.8177 (m90)
REVERT: D   29 PHE cc_start: 0.8580 (t80) cc_final: 0.8359 (t80)
REVERT: E   13 ARG cc_start: 0.7948 (mmt180) cc_final: 0.7703 (mmt180)
REVERT: E   37 VAL cc_start: 0.8273 (t) cc_final: 0.8054 (m)
REVERT: G    4 MET cc_start: 0.7962 (OUTLIER) cc_final: 0.7249 (mmm)
REVERT: G   35 GLN cc_start: 0.7941 (mp10) cc_final: 0.7731 (mp10)
REVERT: G   55 TYR cc_start: 0.7874 (p90) cc_final: 0.7522 (p90)
REVERT: G   59 THR cc_start: 0.8203 (p) cc_final: 0.7630 (p)
REVERT: H   29 PHE cc_start: 0.8168 (t80) cc_final: 0.7892 (t80)
REVERT: L   37 GLN cc_start: 0.6662 (tm130) cc_final: 0.6188 (tm-30)
  outliers start: 25
  outliers final: 20
  residues processed: 168
  average time/residue: 0.2278
  time to fit residues: 48.9540
Evaluate side-chains
  171 residues out of total 732 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 21
    poor density    : 150
  time to evaluate  : 0.774 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain C residue   30 ASP
Chi-restraints excluded: chain C residue   53 THR
Chi-restraints excluded: chain C residue   58 VAL
Chi-restraints excluded: chain C residue   78 VAL
Chi-restraints excluded: chain C residue   83 LEU
Chi-restraints excluded: chain C residue   92 SER
Chi-restraints excluded: chain C residue   97 THR
Chi-restraints excluded: chain D residue  115 LEU
Chi-restraints excluded: chain E residue   42 GLU
Chi-restraints excluded: chain E residue  102 VAL
Chi-restraints excluded: chain F residue  418 ILE
Chi-restraints excluded: chain F residue  425 LEU
Chi-restraints excluded: chain F residue  489 TYR
Chi-restraints excluded: chain G residue    3 VAL
Chi-restraints excluded: chain G residue    4 MET
Chi-restraints excluded: chain G residue   84 VAL
Chi-restraints excluded: chain H residue   51 ILE
Chi-restraints excluded: chain H residue   56 VAL
Chi-restraints excluded: chain H residue   71 THR
Chi-restraints excluded: chain L residue   22 THR
Chi-restraints excluded: chain L residue   77 VAL
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 82
   random chunks:
   chunk 78 optimal weight:   10.0000
   chunk 46 optimal weight:   10.0000
   chunk 73 optimal weight:    0.2980
   chunk 12 optimal weight:    7.9990
   chunk 70 optimal weight:    1.9990
   chunk 81 optimal weight:    0.4980
   chunk 16 optimal weight:    5.9990
   chunk 56 optimal weight:    0.9990
   chunk 40 optimal weight:    2.9990
   chunk 43 optimal weight:    0.9990
   chunk 76 optimal weight:    0.6980
   overall best weight:    0.6984

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

Flipped N/Q/H residues before XYZ refinement:
** C  90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** E   1 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** E   3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** F 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** G  27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** L  33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
L  88 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3762 r_free = 0.3762 target = 0.129461 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 40)----------------|
| r_work = 0.3407 r_free = 0.3407 target = 0.104591 restraints weight = 12530.978|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 33)----------------|
| r_work = 0.3445 r_free = 0.3445 target = 0.107145 restraints weight = 7952.016|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 32)----------------|
| r_work = 0.3470 r_free = 0.3470 target = 0.108852 restraints weight = 5974.232|
|-----------------------------------------------------------------------------|
r_work (final): 0.3470
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7881
moved from start:          0.3347

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.046   6977  Z= 0.210
  Angle     :  0.638   7.411   9475  Z= 0.332
  Chirality :  0.044   0.147   1007
  Planarity :  0.004   0.048   1212
  Dihedral  :  6.034  46.886   1012
  Min Nonbonded Distance : 2.527

Molprobity Statistics.
  All-atom Clashscore : 11.07
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  8.74 %
    Favored  : 91.26 %
  Rotamer:
    Outliers :  3.83 %
    Allowed  : 18.44 %
    Favored  : 77.73 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 5.26 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.12 %

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: -3.07 (0.27), residues: 847
  helix: -4.93 (0.44), residues: 14
  sheet: -1.40 (0.29), residues: 332
  loop : -2.48 (0.25), residues: 501

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.043   0.002   TRP D  36 
 HIS   0.003   0.001   HIS L  33 
 PHE   0.014   0.001   PHE H 107 
 TYR   0.018   0.001   TYR G  55 
 ARG   0.007   0.001   ARG L  60 

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

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

  1694 Ramachandran restraints generated.
    847 Oldfield, 0 Emsley, 847 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1694 Ramachandran restraints generated.
    847 Oldfield, 0 Emsley, 847 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  183 residues out of total 732 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 28
    poor density    : 155
  time to evaluate  : 0.830 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: C    4 MET cc_start: 0.8416 (mmm) cc_final: 0.8152 (mmt)
REVERT: C    8 HIS cc_start: 0.8514 (m90) cc_final: 0.8200 (m90)
REVERT: D   29 PHE cc_start: 0.8547 (t80) cc_final: 0.8286 (t80)
REVERT: E   13 ARG cc_start: 0.7953 (mmt180) cc_final: 0.7682 (mmt180)
REVERT: G    4 MET cc_start: 0.7936 (OUTLIER) cc_final: 0.7182 (mmm)
REVERT: G   21 MET cc_start: 0.7404 (mtp) cc_final: 0.7193 (mtt)
REVERT: G   35 GLN cc_start: 0.7995 (mp10) cc_final: 0.7762 (mp10)
REVERT: G   59 THR cc_start: 0.8110 (p) cc_final: 0.7284 (p)
REVERT: H   29 PHE cc_start: 0.8120 (t80) cc_final: 0.7830 (t80)
REVERT: L   37 GLN cc_start: 0.6623 (tm130) cc_final: 0.6268 (tm-30)
  outliers start: 28
  outliers final: 22
  residues processed: 166
  average time/residue: 0.2193
  time to fit residues: 46.7002
Evaluate side-chains
  171 residues out of total 732 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 23
    poor density    : 148
  time to evaluate  : 0.764 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain C residue   30 ASP
Chi-restraints excluded: chain C residue   53 THR
Chi-restraints excluded: chain C residue   58 VAL
Chi-restraints excluded: chain C residue   78 VAL
Chi-restraints excluded: chain C residue   83 LEU
Chi-restraints excluded: chain C residue   92 SER
Chi-restraints excluded: chain C residue   97 THR
Chi-restraints excluded: chain D residue  115 LEU
Chi-restraints excluded: chain E residue   42 GLU
Chi-restraints excluded: chain E residue  102 VAL
Chi-restraints excluded: chain F residue  418 ILE
Chi-restraints excluded: chain F residue  425 LEU
Chi-restraints excluded: chain F residue  489 TYR
Chi-restraints excluded: chain G residue    3 VAL
Chi-restraints excluded: chain G residue    4 MET
Chi-restraints excluded: chain G residue   10 SER
Chi-restraints excluded: chain G residue   84 VAL
Chi-restraints excluded: chain H residue   51 ILE
Chi-restraints excluded: chain H residue   56 VAL
Chi-restraints excluded: chain H residue   71 THR
Chi-restraints excluded: chain H residue   88 SER
Chi-restraints excluded: chain L residue   22 THR
Chi-restraints excluded: chain L residue   77 VAL
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 82
   random chunks:
   chunk 19 optimal weight:    1.9990
   chunk 12 optimal weight:    0.9990
   chunk 57 optimal weight:    0.7980
   chunk 18 optimal weight:    0.0970
   chunk 71 optimal weight:    2.9990
   chunk 44 optimal weight:    1.9990
   chunk 66 optimal weight:    2.9990
   chunk 14 optimal weight:    5.9990
   chunk 39 optimal weight:    0.5980
   chunk 58 optimal weight:    1.9990
   chunk 25 optimal weight:    1.9990
   overall best weight:    0.8982

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

Flipped N/Q/H residues before XYZ refinement:
C  89 GLN
** C  90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** E   1 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** E   3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** F 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** G  96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** L  33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
L  88 GLN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3754 r_free = 0.3754 target = 0.128960 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 38)----------------|
| r_work = 0.3404 r_free = 0.3404 target = 0.104305 restraints weight = 12677.126|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 40)----------------|
| r_work = 0.3442 r_free = 0.3442 target = 0.106832 restraints weight = 8082.787|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 34)----------------|
| r_work = 0.3467 r_free = 0.3467 target = 0.108565 restraints weight = 6056.146|
|-----------------------------------------------------------------------------|
r_work (final): 0.3467
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7890
moved from start:          0.3437

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.044   6977  Z= 0.236
  Angle     :  0.657   7.413   9475  Z= 0.343
  Chirality :  0.046   0.199   1007
  Planarity :  0.004   0.050   1212
  Dihedral  :  6.021  47.964   1012
  Min Nonbonded Distance : 2.518

Molprobity Statistics.
  All-atom Clashscore : 11.67
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  8.97 %
    Favored  : 91.03 %
  Rotamer:
    Outliers :  3.83 %
    Allowed  : 18.17 %
    Favored  : 78.01 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 5.26 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.12 %

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: -2.97 (0.27), residues: 847
  helix: -4.95 (0.42), residues: 14
  sheet: -1.34 (0.29), residues: 338
  loop : -2.41 (0.25), residues: 495

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.036   0.001   TRP D  36 
 HIS   0.003   0.001   HIS L  33 
 PHE   0.013   0.001   PHE D 107 
 TYR   0.046   0.001   TYR G  55 
 ARG   0.007   0.001   ARG L  60 

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

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

  1694 Ramachandran restraints generated.
    847 Oldfield, 0 Emsley, 847 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1694 Ramachandran restraints generated.
    847 Oldfield, 0 Emsley, 847 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  181 residues out of total 732 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 28
    poor density    : 153
  time to evaluate  : 0.786 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: C    4 MET cc_start: 0.8405 (mmm) cc_final: 0.8153 (mmt)
REVERT: C    8 HIS cc_start: 0.8517 (m90) cc_final: 0.8195 (m90)
REVERT: C   89 GLN cc_start: 0.8237 (OUTLIER) cc_final: 0.7964 (tt0)
REVERT: D   29 PHE cc_start: 0.8564 (t80) cc_final: 0.8282 (t80)
REVERT: E   13 ARG cc_start: 0.7918 (mmt180) cc_final: 0.7415 (mmm160)
REVERT: G    4 MET cc_start: 0.7896 (OUTLIER) cc_final: 0.7327 (mmm)
REVERT: G   21 MET cc_start: 0.7486 (mtp) cc_final: 0.7281 (mtt)
REVERT: G   55 TYR cc_start: 0.7781 (p90) cc_final: 0.7375 (p90)
REVERT: H   29 PHE cc_start: 0.8152 (t80) cc_final: 0.7864 (t80)
REVERT: H   63 LYS cc_start: 0.8258 (mttp) cc_final: 0.7916 (ttmm)
REVERT: L   37 GLN cc_start: 0.6620 (tm130) cc_final: 0.6261 (tm-30)
REVERT: L   76 ARG cc_start: 0.8278 (mmp80) cc_final: 0.8036 (mmp80)
  outliers start: 28
  outliers final: 22
  residues processed: 162
  average time/residue: 0.2173
  time to fit residues: 45.2345
Evaluate side-chains
  172 residues out of total 732 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 24
    poor density    : 148
  time to evaluate  : 0.861 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain C residue   30 ASP
Chi-restraints excluded: chain C residue   53 THR
Chi-restraints excluded: chain C residue   58 VAL
Chi-restraints excluded: chain C residue   78 VAL
Chi-restraints excluded: chain C residue   89 GLN
Chi-restraints excluded: chain C residue   92 SER
Chi-restraints excluded: chain C residue   97 THR
Chi-restraints excluded: chain D residue    6 GLN
Chi-restraints excluded: chain D residue   40 ARG
Chi-restraints excluded: chain D residue  115 LEU
Chi-restraints excluded: chain E residue   42 GLU
Chi-restraints excluded: chain E residue  102 VAL
Chi-restraints excluded: chain F residue  418 ILE
Chi-restraints excluded: chain F residue  425 LEU
Chi-restraints excluded: chain F residue  489 TYR
Chi-restraints excluded: chain G residue    3 VAL
Chi-restraints excluded: chain G residue    4 MET
Chi-restraints excluded: chain G residue   10 SER
Chi-restraints excluded: chain G residue   84 VAL
Chi-restraints excluded: chain H residue   51 ILE
Chi-restraints excluded: chain H residue   71 THR
Chi-restraints excluded: chain H residue   88 SER
Chi-restraints excluded: chain H residue   93 VAL
Chi-restraints excluded: chain L residue   22 THR
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 82
   random chunks:
   chunk 74 optimal weight:    4.9990
   chunk 32 optimal weight:    1.9990
   chunk 20 optimal weight:    2.9990
   chunk 63 optimal weight:    0.9980
   chunk 31 optimal weight:    0.9990
   chunk 44 optimal weight:    0.5980
   chunk 9 optimal weight:    0.8980
   chunk 40 optimal weight:    0.9990
   chunk 11 optimal weight:    1.9990
   chunk 5 optimal weight:    4.9990
   chunk 70 optimal weight:    3.9990
   overall best weight:    0.8984

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

Flipped N/Q/H residues before XYZ refinement:
C  89 GLN
** C  90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** E   1 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** E   3 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** F 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** G  96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** L  33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
L  88 GLN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3753 r_free = 0.3753 target = 0.128856 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 43)----------------|
| r_work = 0.3402 r_free = 0.3402 target = 0.104264 restraints weight = 12822.667|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 34)----------------|
| r_work = 0.3440 r_free = 0.3440 target = 0.106804 restraints weight = 8117.173|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 37)----------------|
| r_work = 0.3467 r_free = 0.3467 target = 0.108568 restraints weight = 6074.606|
|-----------------------------------------------------------------------------|
r_work (final): 0.3466
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7891
moved from start:          0.3516

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.042   6977  Z= 0.240
  Angle     :  0.678   7.720   9475  Z= 0.353
  Chirality :  0.046   0.268   1007
  Planarity :  0.004   0.049   1212
  Dihedral  :  6.025  48.015   1012
  Min Nonbonded Distance : 2.468

Molprobity Statistics.
  All-atom Clashscore : 11.52
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  9.45 %
    Favored  : 90.55 %
  Rotamer:
    Outliers :  3.28 %
    Allowed  : 19.26 %
    Favored  : 77.46 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 5.26 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.12 %

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: -2.95 (0.27), residues: 847
  helix: -4.92 (0.44), residues: 14
  sheet: -1.28 (0.29), residues: 334
  loop : -2.43 (0.25), residues: 499

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.031   0.002   TRP D  36 
 HIS   0.003   0.001   HIS H  35 
 PHE   0.019   0.002   PHE G 104 
 TYR   0.060   0.001   TYR G  55 
 ARG   0.006   0.001   ARG L  60 

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

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

  1694 Ramachandran restraints generated.
    847 Oldfield, 0 Emsley, 847 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1694 Ramachandran restraints generated.
    847 Oldfield, 0 Emsley, 847 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  180 residues out of total 732 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 24
    poor density    : 156
  time to evaluate  : 0.728 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: C    4 MET cc_start: 0.8440 (mmm) cc_final: 0.8181 (mmt)
REVERT: C    8 HIS cc_start: 0.8511 (m90) cc_final: 0.8183 (m90)
REVERT: C   45 LYS cc_start: 0.8919 (mtpt) cc_final: 0.8711 (mtmt)
REVERT: E   13 ARG cc_start: 0.7904 (mmt180) cc_final: 0.7417 (mmm160)
REVERT: E   73 ASP cc_start: 0.7512 (t0) cc_final: 0.6793 (p0)
REVERT: G    4 MET cc_start: 0.7926 (OUTLIER) cc_final: 0.7376 (mmm)
REVERT: G   21 MET cc_start: 0.7575 (mtp) cc_final: 0.7360 (mtt)
REVERT: G   55 TYR cc_start: 0.7947 (p90) cc_final: 0.7632 (p90)
REVERT: H   29 PHE cc_start: 0.8138 (t80) cc_final: 0.7858 (t80)
REVERT: H   63 LYS cc_start: 0.8263 (mttp) cc_final: 0.7917 (ttmm)
REVERT: L   37 GLN cc_start: 0.6622 (tm130) cc_final: 0.6273 (tm-30)
  outliers start: 24
  outliers final: 22
  residues processed: 164
  average time/residue: 0.2238
  time to fit residues: 47.2681
Evaluate side-chains
  172 residues out of total 732 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 23
    poor density    : 149
  time to evaluate  : 0.784 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain C residue   30 ASP
Chi-restraints excluded: chain C residue   53 THR
Chi-restraints excluded: chain C residue   58 VAL
Chi-restraints excluded: chain C residue   78 VAL
Chi-restraints excluded: chain C residue   89 GLN
Chi-restraints excluded: chain C residue   92 SER
Chi-restraints excluded: chain C residue   97 THR
Chi-restraints excluded: chain D residue    6 GLN
Chi-restraints excluded: chain D residue   40 ARG
Chi-restraints excluded: chain D residue  115 LEU
Chi-restraints excluded: chain E residue   42 GLU
Chi-restraints excluded: chain E residue  102 VAL
Chi-restraints excluded: chain F residue  418 ILE
Chi-restraints excluded: chain F residue  425 LEU
Chi-restraints excluded: chain F residue  489 TYR
Chi-restraints excluded: chain G residue    4 MET
Chi-restraints excluded: chain G residue   10 SER
Chi-restraints excluded: chain G residue   84 VAL
Chi-restraints excluded: chain H residue   51 ILE
Chi-restraints excluded: chain H residue   71 THR
Chi-restraints excluded: chain H residue   88 SER
Chi-restraints excluded: chain H residue   93 VAL
Chi-restraints excluded: chain L residue   22 THR
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 82
   random chunks:
   chunk 60 optimal weight:    0.7980
   chunk 28 optimal weight:    2.9990
   chunk 6 optimal weight:    0.9980
   chunk 36 optimal weight:    0.9980
   chunk 57 optimal weight:    4.9990
   chunk 72 optimal weight:    4.9990
   chunk 64 optimal weight:    1.9990
   chunk 47 optimal weight:    0.0370
   chunk 21 optimal weight:    0.5980
   chunk 79 optimal weight:    0.9980
   chunk 40 optimal weight:    3.9990
   overall best weight:    0.6858

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

Flipped N/Q/H residues before XYZ refinement:
** C  90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** E   1 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
E   3 GLN
** F 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** G  96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** L  33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
L  88 GLN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3768 r_free = 0.3768 target = 0.129800 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 32)----------------|
| r_work = 0.3418 r_free = 0.3418 target = 0.105271 restraints weight = 12899.181|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 35)----------------|
| r_work = 0.3458 r_free = 0.3458 target = 0.107863 restraints weight = 8130.768|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 34)----------------|
| r_work = 0.3484 r_free = 0.3484 target = 0.109667 restraints weight = 6041.556|
|-----------------------------------------------------------------------------|
r_work (final): 0.3482
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7861
moved from start:          0.3612

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.046   6977  Z= 0.221
  Angle     :  0.678   8.093   9475  Z= 0.354
  Chirality :  0.045   0.171   1007
  Planarity :  0.004   0.046   1212
  Dihedral  :  5.924  46.653   1012
  Min Nonbonded Distance : 2.505

Molprobity Statistics.
  All-atom Clashscore : 12.13
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  8.38 %
    Favored  : 91.62 %
  Rotamer:
    Outliers :  3.28 %
    Allowed  : 20.22 %
    Favored  : 76.50 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 5.26 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.12 %

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: -2.87 (0.27), residues: 847
  helix: -4.88 (0.46), residues: 14
  sheet: -1.23 (0.29), residues: 328
  loop : -2.38 (0.25), residues: 505

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.029   0.001   TRP D  36 
 HIS   0.002   0.001   HIS H  35 
 PHE   0.022   0.002   PHE G 104 
 TYR   0.057   0.001   TYR G  55 
 ARG   0.006   0.001   ARG L  60 

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

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

  1694 Ramachandran restraints generated.
    847 Oldfield, 0 Emsley, 847 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1694 Ramachandran restraints generated.
    847 Oldfield, 0 Emsley, 847 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  178 residues out of total 732 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 24
    poor density    : 154
  time to evaluate  : 0.735 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: C    4 MET cc_start: 0.8407 (mmm) cc_final: 0.8172 (mmt)
REVERT: C    8 HIS cc_start: 0.8475 (m90) cc_final: 0.8167 (m90)
REVERT: C   45 LYS cc_start: 0.8899 (mtpt) cc_final: 0.8693 (mtmt)
REVERT: D   55 ASP cc_start: 0.8534 (p0) cc_final: 0.7673 (t0)
REVERT: E   13 ARG cc_start: 0.7905 (mmt180) cc_final: 0.7415 (mmm160)
REVERT: E   73 ASP cc_start: 0.7510 (t0) cc_final: 0.6821 (p0)
REVERT: G    4 MET cc_start: 0.7945 (OUTLIER) cc_final: 0.7420 (mmm)
REVERT: H   29 PHE cc_start: 0.8144 (t80) cc_final: 0.7863 (t80)
REVERT: H   63 LYS cc_start: 0.8269 (mttp) cc_final: 0.7926 (ttmm)
REVERT: L   37 GLN cc_start: 0.6580 (tm130) cc_final: 0.6232 (tm-30)
  outliers start: 24
  outliers final: 20
  residues processed: 164
  average time/residue: 0.2212
  time to fit residues: 46.7772
Evaluate side-chains
  170 residues out of total 732 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 21
    poor density    : 149
  time to evaluate  : 0.690 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain C residue   30 ASP
Chi-restraints excluded: chain C residue   53 THR
Chi-restraints excluded: chain C residue   58 VAL
Chi-restraints excluded: chain C residue   78 VAL
Chi-restraints excluded: chain C residue   92 SER
Chi-restraints excluded: chain C residue   97 THR
Chi-restraints excluded: chain D residue   40 ARG
Chi-restraints excluded: chain D residue  115 LEU
Chi-restraints excluded: chain E residue   42 GLU
Chi-restraints excluded: chain E residue  102 VAL
Chi-restraints excluded: chain F residue  418 ILE
Chi-restraints excluded: chain F residue  425 LEU
Chi-restraints excluded: chain F residue  489 TYR
Chi-restraints excluded: chain G residue    4 MET
Chi-restraints excluded: chain G residue   10 SER
Chi-restraints excluded: chain G residue   84 VAL
Chi-restraints excluded: chain H residue   51 ILE
Chi-restraints excluded: chain H residue   71 THR
Chi-restraints excluded: chain H residue   88 SER
Chi-restraints excluded: chain H residue   93 VAL
Chi-restraints excluded: chain L residue   22 THR
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 82
   random chunks:
   chunk 9 optimal weight:    0.8980
   chunk 46 optimal weight:    5.9990
   chunk 65 optimal weight:    0.8980
   chunk 30 optimal weight:    2.9990
   chunk 51 optimal weight:    0.5980
   chunk 44 optimal weight:    0.9990
   chunk 70 optimal weight:    1.9990
   chunk 69 optimal weight:    5.9990
   chunk 3 optimal weight:    0.9990
   chunk 17 optimal weight:    3.9990
   chunk 57 optimal weight:    4.9990
   overall best weight:    0.8784

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

Flipped N/Q/H residues before XYZ refinement:
C  89 GLN
** C  90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** E   1 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** F 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** L  33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
L  88 GLN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3761 r_free = 0.3761 target = 0.129399 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 47)----------------|
| r_work = 0.3413 r_free = 0.3413 target = 0.105049 restraints weight = 12751.709|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 34)----------------|
| r_work = 0.3451 r_free = 0.3451 target = 0.107589 restraints weight = 8039.713|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 35)----------------|
| r_work = 0.3478 r_free = 0.3478 target = 0.109384 restraints weight = 6001.356|
|-----------------------------------------------------------------------------|
r_work (final): 0.3479
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7873
moved from start:          0.3666

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.044   6977  Z= 0.243
  Angle     :  0.682   8.017   9475  Z= 0.355
  Chirality :  0.047   0.209   1007
  Planarity :  0.004   0.044   1212
  Dihedral  :  6.058  50.523   1012
  Min Nonbonded Distance : 2.510

Molprobity Statistics.
  All-atom Clashscore : 11.97
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  8.97 %
    Favored  : 91.03 %
  Rotamer:
    Outliers :  2.87 %
    Allowed  : 19.67 %
    Favored  : 77.46 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 5.26 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.12 %

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: -2.88 (0.27), residues: 847
  helix: -4.86 (0.47), residues: 14
  sheet: -1.30 (0.29), residues: 339
  loop : -2.34 (0.25), residues: 494

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.030   0.001   TRP D  36 
 HIS   0.003   0.001   HIS H  35 
 PHE   0.019   0.002   PHE G 104 
 TYR   0.028   0.001   TYR C  91 
 ARG   0.005   0.001   ARG L  60 
Origin is already at (0, 0, 0), no shifts will be applied

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Job complete
usr+sys time: 2536.20 seconds
wall clock time: 46 minutes 27.38 seconds (2787.38 seconds total)