Starting phenix.real_space_refine
on Tue Jan 14 15:59:54 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/9c7u_45294/01_2025/9c7u_45294_neut.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/9c7u_45294/01_2025/9c7u_45294.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=3.65
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/cci-nas-00/data/ceres_data/9c7u_45294/01_2025/9c7u_45294.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/9c7u_45294/01_2025/9c7u_45294.map"
    model {
      file = "/net/cci-nas-00/data/ceres_data/9c7u_45294/01_2025/9c7u_45294_neut.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/9c7u_45294/01_2025/9c7u_45294_neut.cif"
  }
  resolution = 3.65
  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=   0.012
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      27      5.16       5
     C    4356      2.51       5
     N    1189      2.21       5
     O    1276      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 15 residue(s): 0.03s

  Monomer Library directory:
    "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib"
  Total number of atoms: 6848
  Number of models: 1
  Model: ""
    Number of chains: 4
    Chain: "A"
      Number of atoms: 3979
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 505, 3979
          Classifications: {'peptide': 505}
          Incomplete info: {'truncation_to_alanine': 9}
          Link IDs: {'PTRANS': 17, 'TRANS': 487}
          Chain breaks: 1
          Unresolved non-hydrogen bonds: 36
          Unresolved non-hydrogen angles: 47
          Unresolved non-hydrogen dihedrals: 32
          Unresolved non-hydrogen chiralities: 4
          Planarities with less than four sites: {'PHE:plan': 1, 'TYR:plan': 1, 'HIS:plan': 1}
          Unresolved non-hydrogen planarities: 18
    Chain: "B"
      Number of atoms: 1482
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 186, 1482
          Classifications: {'peptide': 186}
          Link IDs: {'PTRANS': 10, 'TRANS': 175}
    Chain: "C"
      Number of atoms: 1373
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 205, 1373
          Classifications: {'peptide': 205}
          Incomplete info: {'truncation_to_alanine': 69}
          Link IDs: {'PTRANS': 3, 'TRANS': 201}
          Chain breaks: 3
          Unresolved non-hydrogen bonds: 263
          Unresolved non-hydrogen angles: 338
          Unresolved non-hydrogen dihedrals: 226
          Unresolved non-hydrogen chiralities: 28
          Planarities with less than four sites: {'GLN:plan1': 2, 'HIS:plan': 2, 'TYR:plan': 3, 'ASN:plan1': 1, 'TRP:plan': 1, 'ASP:plan': 3, 'PHE:plan': 9, 'GLU:plan': 2, 'ARG:plan': 3}
          Unresolved non-hydrogen planarities: 137
    Chain: "A"
      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: 5.63, per 1000 atoms: 0.82
  Number of scatterers: 6848
  At special positions: 0
  Unit cell: (61.568, 79.872, 160.576, 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      27     16.00
     O    1276      8.00
     N    1189      7.00
     C    4356      6.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=1, symmetry=0
    Simple disulfide: pdb=" SG  CYS B 692 " - pdb=" SG  CYS B 716 " 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
    NAG-ASN
      " NAG A 601 " - " ASN A 428 "
  Time building additional restraints: 1.84
  Conformation dependent library (CDL) restraints added in 1.1 seconds
  

  1764 Ramachandran restraints generated.
    882 Oldfield, 0 Emsley, 882 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  1692

  Finding SS restraints...
    Secondary structure from input PDB file:
      29 helices and 7 sheets defined
      45.5% alpha, 10.5% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 0.80
  Creating SS restraints...
    Processing helix  chain 'A' and resid 90 through 92
      No H-bonds generated for 'chain 'A' and resid 90 through 92'
    Processing helix  chain 'A' and resid 93 through 103
    Processing helix  chain 'A' and resid 120 through 136
      removed outlier: 3.637A  pdb=" N   GLU A 131 " --> pdb=" O   PHE A 127 " (cutoff:3.500A)
      Proline residue:  A 132  - end of helix
    Processing helix  chain 'A' and resid 149 through 165
      removed outlier: 3.591A  pdb=" N   ALA A 164 " --> pdb=" O   GLN A 160 " (cutoff:3.500A)
      removed outlier: 3.893A  pdb=" N   SER A 165 " --> pdb=" O   ALA A 161 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 173 through 180
    Processing helix  chain 'A' and resid 231 through 235
    Processing helix  chain 'A' and resid 241 through 261
      removed outlier: 3.809A  pdb=" N   SER A 246 " --> pdb=" O   GLY A 242 " (cutoff:3.500A)
      removed outlier: 3.904A  pdb=" N   VAL A 247 " --> pdb=" O   SER A 243 " (cutoff:3.500A)
      removed outlier: 4.368A  pdb=" N   TYR A 261 " --> pdb=" O   ARG A 257 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 262 through 265
    Processing helix  chain 'A' and resid 282 through 292
    Processing helix  chain 'A' and resid 332 through 348
    Processing helix  chain 'A' and resid 371 through 378
      removed outlier: 4.031A  pdb=" N   PHE A 375 " --> pdb=" O   GLU A 371 " (cutoff:3.500A)
      removed outlier: 3.859A  pdb=" N   ARG A 378 " --> pdb=" O   ARG A 374 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 402 through 406
    Processing helix  chain 'A' and resid 407 through 427
    Processing helix  chain 'A' and resid 429 through 433
      removed outlier: 4.044A  pdb=" N   GLY A 433 " --> pdb=" O   THR A 430 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 448 through 462
      removed outlier: 4.233A  pdb=" N   GLN A 462 " --> pdb=" O   TRP A 458 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 473 through 485
    Processing helix  chain 'A' and resid 521 through 553
      removed outlier: 3.747A  pdb=" N   ASP A 525 " --> pdb=" O   PRO A 521 " (cutoff:3.500A)
      removed outlier: 3.534A  pdb=" N   VAL A 543 " --> pdb=" O   ALA A 539 " (cutoff:3.500A)
      removed outlier: 4.338A  pdb=" N   GLN A 544 " --> pdb=" O   TYR A 540 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 689 through 695
      removed outlier: 4.138A  pdb=" N   ILE B 694 " --> pdb=" O   ASP B 691 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 773 through 775
      No H-bonds generated for 'chain 'B' and resid 773 through 775'
    Processing helix  chain 'C' and resid 3 through 24
      removed outlier: 3.837A  pdb=" N   PHE C  15 " --> pdb=" O   ALA C  11 " (cutoff:3.500A)
      Proline residue:  C  16  - end of helix
    Processing helix  chain 'C' and resid 25 through 29
    Processing helix  chain 'C' and resid 31 through 56
    Processing helix  chain 'C' and resid 69 through 91
      removed outlier: 3.860A  pdb=" N   ASN C  91 " --> pdb=" O   VAL C  87 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 94 through 113
      removed outlier: 3.760A  pdb=" N   GLY C 105 " --> pdb=" O   VAL C 101 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 116 through 122
    Processing helix  chain 'C' and resid 130 through 157
      removed outlier: 3.522A  pdb=" N   LEU C 143 " --> pdb=" O   SER C 139 " (cutoff:3.500A)
      removed outlier: 4.067A  pdb=" N   VAL C 144 " --> pdb=" O   ASN C 140 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 165 through 177
    Processing helix  chain 'C' and resid 178 through 190
    Processing helix  chain 'C' and resid 194 through 220
    Processing sheet with id=AA1, first strand: chain 'A' and resid 44 through 47
      removed outlier: 3.538A  pdb=" N   HIS A  44 " --> pdb=" O   ALA A 516 " (cutoff:3.500A)
      removed outlier: 3.521A  pdb=" N   THR A  70 " --> pdb=" O   MET A 186 " (cutoff:3.500A)
    Processing sheet with id=AA2, first strand: chain 'A' and resid 49 through 50
      removed outlier: 6.229A  pdb=" N   VAL A 108 " --> pdb=" O   TYR A 144 " (cutoff:3.500A)
      removed outlier: 7.412A  pdb=" N   ALA A 146 " --> pdb=" O   VAL A 108 " (cutoff:3.500A)
      removed outlier: 6.295A  pdb=" N   ILE A 110 " --> pdb=" O   ALA A 146 " (cutoff:3.500A)
    Processing sheet with id=AA3, first strand: chain 'A' and resid 55 through 56
    Processing sheet with id=AA4, first strand: chain 'A' and resid 353 through 358
      removed outlier: 3.768A  pdb=" N   SER A 355 " --> pdb=" O   LEU A 320 " (cutoff:3.500A)
      removed outlier: 3.746A  pdb=" N   LEU A 322 " --> pdb=" O   SER A 355 " (cutoff:3.500A)
      removed outlier: 5.807A  pdb=" N   VAL A 308 " --> pdb=" O   PHE A 383 " (cutoff:3.500A)
      removed outlier: 7.261A  pdb=" N   LEU A 385 " --> pdb=" O   VAL A 308 " (cutoff:3.500A)
      removed outlier: 6.268A  pdb=" N   CYS A 310 " --> pdb=" O   LEU A 385 " (cutoff:3.500A)
      removed outlier: 7.616A  pdb=" N   LEU A 309 " --> pdb=" O   THR A 218 " (cutoff:3.500A)
      removed outlier: 6.121A  pdb=" N   VAL A 220 " --> pdb=" O   LEU A 309 " (cutoff:3.500A)
      removed outlier: 7.710A  pdb=" N   LEU A 311 " --> pdb=" O   VAL A 220 " (cutoff:3.500A)
      removed outlier: 6.802A  pdb=" N   VAL A 222 " --> pdb=" O   LEU A 311 " (cutoff:3.500A)
      removed outlier: 6.806A  pdb=" N   ILE A 219 " --> pdb=" O   LEU A 271 " (cutoff:3.500A)
      removed outlier: 8.025A  pdb=" N   PHE A 273 " --> pdb=" O   ILE A 219 " (cutoff:3.500A)
      removed outlier: 6.675A  pdb=" N   ILE A 221 " --> pdb=" O   PHE A 273 " (cutoff:3.500A)
      removed outlier: 6.793A  pdb=" N   SER A 275 " --> pdb=" O   ILE A 221 " (cutoff:3.500A)
      removed outlier: 6.515A  pdb=" N   ILE A 201 " --> pdb=" O   HIS A 494 " (cutoff:3.500A)
      removed outlier: 4.379A  pdb=" N   HIS A 494 " --> pdb=" O   ILE A 201 " (cutoff:3.500A)
      removed outlier: 5.851A  pdb=" N   SER A 203 " --> pdb=" O   GLN A 492 " (cutoff:3.500A)
      removed outlier: 4.181A  pdb=" N   GLN A 492 " --> pdb=" O   SER A 203 " (cutoff:3.500A)
      removed outlier: 6.776A  pdb=" N   GLU A 205 " --> pdb=" O   VAL A 490 " (cutoff:3.500A)
      removed outlier: 4.202A  pdb=" N   VAL A 490 " --> pdb=" O   GLU A 205 " (cutoff:3.500A)
    Processing sheet with id=AA5, first strand: chain 'B' and resid 669 through 672
      removed outlier: 6.558A  pdb=" N   THR B 670 " --> pdb=" O   ILE B 752 " (cutoff:3.500A)
      removed outlier: 7.850A  pdb=" N   VAL B 754 " --> pdb=" O   THR B 670 " (cutoff:3.500A)
      removed outlier: 6.922A  pdb=" N   SER B 672 " --> pdb=" O   VAL B 754 " (cutoff:3.500A)
      removed outlier: 8.504A  pdb=" N   ARG B 756 " --> pdb=" O   SER B 672 " (cutoff:3.500A)
    Processing sheet with id=AA6, first strand: chain 'B' and resid 698 through 700
      removed outlier: 3.919A  pdb=" N   GLU B 685 " --> pdb=" O   GLN B 721 " (cutoff:3.500A)
      removed outlier: 3.665A  pdb=" N   TYR B 718 " --> pdb=" O   ILE B 740 " (cutoff:3.500A)
      removed outlier: 3.864A  pdb=" N   ILE B 740 " --> pdb=" O   TYR B 718 " (cutoff:3.500A)
      removed outlier: 4.125A  pdb=" N   VAL B 720 " --> pdb=" O   ARG B 738 " (cutoff:3.500A)
      removed outlier: 3.699A  pdb=" N   ARG B 738 " --> pdb=" O   VAL B 720 " (cutoff:3.500A)
    Processing sheet with id=AA7, first strand: chain 'B' and resid 777 through 779

    311 hydrogen bonds defined for protein.
    888 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: 1.82

  Time building geometry restraints manager: 2.14 seconds

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

  Histogram of bond lengths:
        1.23 -     1.34: 2282
        1.34 -     1.46: 1383
        1.46 -     1.58: 3276
        1.58 -     1.69: 0
        1.69 -     1.81: 47
  Bond restraints: 6988
  Sorted by residual:
  bond pdb=" C5  NAG A 601 "
       pdb=" O5  NAG A 601 "
    ideal  model  delta    sigma   weight residual
    1.413  1.435 -0.022 2.00e-02 2.50e+03 1.23e+00
  bond pdb=" N   ASP A 525 "
       pdb=" CA  ASP A 525 "
    ideal  model  delta    sigma   weight residual
    1.458  1.445  0.013 1.30e-02 5.92e+03 9.55e-01
  bond pdb=" C3  NAG A 601 "
       pdb=" O3  NAG A 601 "
    ideal  model  delta    sigma   weight residual
    1.403  1.422 -0.019 2.00e-02 2.50e+03 9.36e-01
  bond pdb=" CA  GLU A 431 "
       pdb=" CB  GLU A 431 "
    ideal  model  delta    sigma   weight residual
    1.524  1.538 -0.014 1.51e-02 4.39e+03 8.76e-01
  bond pdb=" CB  ILE A 155 "
       pdb=" CG2 ILE A 155 "
    ideal  model  delta    sigma   weight residual
    1.521  1.491  0.030 3.30e-02 9.18e+02 8.37e-01
  ... (remaining 6983 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     1.93: 9342
        1.93 -     3.86: 137
        3.86 -     5.80: 19
        5.80 -     7.73: 6
        7.73 -     9.66: 3
  Bond angle restraints: 9507
  Sorted by residual:
  angle pdb=" CA  GLU A 431 "
        pdb=" CB  GLU A 431 "
        pdb=" CG  GLU A 431 "
      ideal   model   delta    sigma   weight residual
     114.10  122.25   -8.15 2.00e+00 2.50e-01 1.66e+01
  angle pdb=" CB  MET A 456 "
        pdb=" CG  MET A 456 "
        pdb=" SD  MET A 456 "
      ideal   model   delta    sigma   weight residual
     112.70  122.36   -9.66 3.00e+00 1.11e-01 1.04e+01
  angle pdb=" CB  ARG A 339 "
        pdb=" CG  ARG A 339 "
        pdb=" CD  ARG A 339 "
      ideal   model   delta    sigma   weight residual
     111.30  117.24   -5.94 2.30e+00 1.89e-01 6.66e+00
  angle pdb=" N   PHE C   4 "
        pdb=" CA  PHE C   4 "
        pdb=" C   PHE C   4 "
      ideal   model   delta    sigma   weight residual
     112.54  109.44    3.10 1.22e+00 6.72e-01 6.44e+00
  angle pdb=" C   GLU A 431 "
        pdb=" CA  GLU A 431 "
        pdb=" CB  GLU A 431 "
      ideal   model   delta    sigma   weight residual
     111.40  114.64   -3.24 1.29e+00 6.01e-01 6.31e+00
  ... (remaining 9502 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    17.86: 3563
       17.86 -    35.71: 457
       35.71 -    53.57: 114
       53.57 -    71.43: 22
       71.43 -    89.28: 5
  Dihedral angle restraints: 4161
    sinusoidal: 1545
      harmonic: 2616
  Sorted by residual:
  dihedral pdb=" CA  SER A 397 "
           pdb=" C   SER A 397 "
           pdb=" N   SER A 398 "
           pdb=" CA  SER A 398 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  158.66   21.34     0      5.00e+00 4.00e-02 1.82e+01
  dihedral pdb=" CA  ILE A 130 "
           pdb=" C   ILE A 130 "
           pdb=" N   GLU A 131 "
           pdb=" CA  GLU A 131 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00 -161.12  -18.88     0      5.00e+00 4.00e-02 1.43e+01
  dihedral pdb=" CA  THR A  74 "
           pdb=" C   THR A  74 "
           pdb=" N   MET A  75 "
           pdb=" CA  MET A  75 "
      ideal   model   delta  harmonic     sigma   weight residual
    -180.00 -161.41  -18.59     0      5.00e+00 4.00e-02 1.38e+01
  ... (remaining 4158 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.046: 862
       0.046 -    0.092: 180
       0.092 -    0.138: 53
       0.138 -    0.184: 0
       0.184 -    0.230: 1
  Chirality restraints: 1096
  Sorted by residual:
  chirality pdb=" C1  NAG A 601 "
            pdb=" ND2 ASN A 428 "
            pdb=" C2  NAG A 601 "
            pdb=" O5  NAG A 601 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.40   -2.17   -0.23 2.00e-01 2.50e+01 1.32e+00
  chirality pdb=" CA  THR A 313 "
            pdb=" N   THR A 313 "
            pdb=" C   THR A 313 "
            pdb=" CB  THR A 313 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.53    2.40    0.13 2.00e-01 2.50e+01 4.00e-01
  chirality pdb=" CA  VAL B 815 "
            pdb=" N   VAL B 815 "
            pdb=" C   VAL B 815 "
            pdb=" CB  VAL B 815 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.44    2.57   -0.13 2.00e-01 2.50e+01 3.98e-01
  ... (remaining 1093 not shown)

  Planarity restraints: 1228
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CB  PHE C   4 "   -0.018 2.00e-02 2.50e+03   1.86e-02 6.06e+00
        pdb=" CG  PHE C   4 "    0.043 2.00e-02 2.50e+03
        pdb=" CD1 PHE C   4 "   -0.005 2.00e-02 2.50e+03
        pdb=" CD2 PHE C   4 "   -0.011 2.00e-02 2.50e+03
        pdb=" CE1 PHE C   4 "   -0.010 2.00e-02 2.50e+03
        pdb=" CE2 PHE C   4 "   -0.002 2.00e-02 2.50e+03
        pdb=" CZ  PHE C   4 "    0.003 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   THR A 434 "    0.028 5.00e-02 4.00e+02   4.26e-02 2.90e+00
        pdb=" N   PRO A 435 "   -0.074 5.00e-02 4.00e+02
        pdb=" CA  PRO A 435 "    0.022 5.00e-02 4.00e+02
        pdb=" CD  PRO A 435 "    0.024 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CB  TRP B 778 "   -0.013 2.00e-02 2.50e+03   9.88e-03 2.44e+00
        pdb=" CG  TRP B 778 "    0.027 2.00e-02 2.50e+03
        pdb=" CD1 TRP B 778 "   -0.010 2.00e-02 2.50e+03
        pdb=" CD2 TRP B 778 "    0.000 2.00e-02 2.50e+03
        pdb=" NE1 TRP B 778 "    0.000 2.00e-02 2.50e+03
        pdb=" CE2 TRP B 778 "    0.000 2.00e-02 2.50e+03
        pdb=" CE3 TRP B 778 "   -0.001 2.00e-02 2.50e+03
        pdb=" CZ2 TRP B 778 "   -0.001 2.00e-02 2.50e+03
        pdb=" CZ3 TRP B 778 "   -0.000 2.00e-02 2.50e+03
        pdb=" CH2 TRP B 778 "   -0.003 2.00e-02 2.50e+03
  ... (remaining 1225 not shown)

  Histogram of nonbonded interaction distances:
        2.14 -     2.69: 193
        2.69 -     3.24: 6982
        3.24 -     3.80: 10900
        3.80 -     4.35: 13433
        4.35 -     4.90: 22381
  Nonbonded interactions: 53889
  Sorted by model distance:
  nonbonded pdb=" O   LEU A 258 "
            pdb=" OG1 THR A 264 "
     model   vdw
     2.138 3.040
  nonbonded pdb=" OG  SER A 256 "
            pdb=" O   TYR A 486 "
     model   vdw
     2.255 3.040
  nonbonded pdb=" N   GLU C 127 "
            pdb=" OE1 GLU C 127 "
     model   vdw
     2.261 3.120
  nonbonded pdb=" OD1 ASP A 525 "
            pdb=" ND2 ASN C   8 "
     model   vdw
     2.263 3.120
  nonbonded pdb=" OD1 ASN B 813 "
            pdb=" OG1 THR B 837 "
     model   vdw
     2.264 3.040
  ... (remaining 53884 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:             5.390
  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:             0.000
  Extract box with map and model:          0.330
  Check model and map are aligned:         0.060
  Set scattering table:                    0.070
  Process input model:                     20.900
  Find NCS groups from input model:        0.080
  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:2.930
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   29.790
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8045
moved from start:          0.0000

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.036   6988  Z= 0.219
  Angle     :  0.611   9.660   9507  Z= 0.325
  Chirality :  0.041   0.230   1096
  Planarity :  0.004   0.043   1227
  Dihedral  : 16.991  89.285   2466
  Min Nonbonded Distance : 2.138

Molprobity Statistics.
  All-atom Clashscore : 11.43
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  9.18 %
    Favored  : 90.82 %
  Rotamer:
    Outliers :  0.29 %
    Allowed  : 33.28 %
    Favored  : 66.42 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.72 (0.30), residues: 882
  helix:  2.11 (0.27), residues: 367
  sheet: -2.40 (0.42), residues: 157
  loop : -2.42 (0.32), residues: 358

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.027   0.002   TRP B 778 
 HIS   0.005   0.001   HIS B 844 
 PHE   0.043   0.002   PHE C   4 
 TYR   0.020   0.001   TYR C 216 
 ARG   0.003   0.000   ARG A 464 

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

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

  1764 Ramachandran restraints generated.
    882 Oldfield, 0 Emsley, 882 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1764 Ramachandran restraints generated.
    882 Oldfield, 0 Emsley, 882 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  108 residues out of total 766 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 2
    poor density    : 106
  time to evaluate  : 0.777 
Fit side-chains
   revert: symmetry clash
REVERT: A  450 GLU cc_start: 0.7972 (OUTLIER) cc_final: 0.7743 (pt0)
  outliers start: 2
  outliers final: 1
  residues processed: 108
  average time/residue: 0.1675
  time to fit residues: 25.6827
Evaluate side-chains
  102 residues out of total 766 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 2
    poor density    : 100
  time to evaluate  : 0.837 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  450 GLU
Chi-restraints excluded: chain B residue  792 GLN
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 74 optimal weight:   10.0000
   chunk 66 optimal weight:    1.9990
   chunk 37 optimal weight:    0.9980
   chunk 22 optimal weight:    1.9990
   chunk 44 optimal weight:    2.9990
   chunk 35 optimal weight:    0.0020
   chunk 68 optimal weight:    3.9990
   chunk 26 optimal weight:    1.9990
   chunk 41 optimal weight:    0.9980
   chunk 51 optimal weight:    0.8980
   chunk 79 optimal weight:    2.9990
   overall best weight:    0.9790

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

Flipped N/Q/H residues before XYZ refinement:
** A  44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
A 302 GLN
** B 689 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** C   8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3891 r_free = 0.3891 target = 0.142907 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 56)----------------|
| r_work = 0.3354 r_free = 0.3354 target = 0.101968 restraints weight = 10435.055|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 56)----------------|
| r_work = 0.3398 r_free = 0.3398 target = 0.105147 restraints weight = 5922.149|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 35)----------------|
| r_work = 0.3424 r_free = 0.3424 target = 0.107121 restraints weight = 4204.970|
|-----------------------------------------------------------------------------|
r_work (final): 0.3431
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8023
moved from start:          0.0754

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.039   6988  Z= 0.317
  Angle     :  0.603   8.226   9507  Z= 0.314
  Chirality :  0.044   0.225   1096
  Planarity :  0.004   0.043   1227
  Dihedral  :  6.133  84.208    996
  Min Nonbonded Distance : 2.447

Molprobity Statistics.
  All-atom Clashscore : 9.04
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  : 10.32 %
    Favored  : 89.68 %
  Rotamer:
    Outliers :  5.38 %
    Allowed  : 28.20 %
    Favored  : 66.42 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.73 (0.30), residues: 882
  helix:  2.05 (0.27), residues: 362
  sheet: -2.29 (0.43), residues: 149
  loop : -2.38 (0.32), residues: 371

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.017   0.001   TRP B 778 
 HIS   0.005   0.001   HIS B 844 
 PHE   0.015   0.002   PHE C   4 
 TYR   0.010   0.001   TYR C  29 
 ARG   0.002   0.000   ARG A 413 

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

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

  1764 Ramachandran restraints generated.
    882 Oldfield, 0 Emsley, 882 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1764 Ramachandran restraints generated.
    882 Oldfield, 0 Emsley, 882 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  152 residues out of total 766 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 37
    poor density    : 115
  time to evaluate  : 0.897 
Fit side-chains
   revert: symmetry clash
REVERT: A  456 MET cc_start: 0.8442 (mmm) cc_final: 0.8215 (mmm)
REVERT: B  731 GLU cc_start: 0.8470 (tm-30) cc_final: 0.7776 (tt0)
  outliers start: 37
  outliers final: 24
  residues processed: 141
  average time/residue: 0.1663
  time to fit residues: 32.8604
Evaluate side-chains
  123 residues out of total 766 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 24
    poor density    : 99
  time to evaluate  : 0.817 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   86 LEU
Chi-restraints excluded: chain A residue  147 VAL
Chi-restraints excluded: chain A residue  152 LEU
Chi-restraints excluded: chain A residue  222 VAL
Chi-restraints excluded: chain A residue  367 VAL
Chi-restraints excluded: chain A residue  380 LEU
Chi-restraints excluded: chain A residue  397 SER
Chi-restraints excluded: chain A residue  399 ILE
Chi-restraints excluded: chain A residue  402 VAL
Chi-restraints excluded: chain A residue  406 VAL
Chi-restraints excluded: chain A residue  422 LEU
Chi-restraints excluded: chain A residue  474 THR
Chi-restraints excluded: chain A residue  505 VAL
Chi-restraints excluded: chain A residue  514 MET
Chi-restraints excluded: chain A residue  527 LEU
Chi-restraints excluded: chain B residue  690 ASN
Chi-restraints excluded: chain B residue  719 HIS
Chi-restraints excluded: chain B residue  751 ASN
Chi-restraints excluded: chain B residue  807 LEU
Chi-restraints excluded: chain B residue  819 ASP
Chi-restraints excluded: chain C residue  104 LEU
Chi-restraints excluded: chain C residue  126 ILE
Chi-restraints excluded: chain C residue  153 VAL
Chi-restraints excluded: chain C residue  208 LEU
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 22 optimal weight:    0.9990
   chunk 14 optimal weight:    0.8980
   chunk 82 optimal weight:    9.9990
   chunk 61 optimal weight:    0.7980
   chunk 81 optimal weight:    0.8980
   chunk 3 optimal weight:    1.9990
   chunk 48 optimal weight:    0.9990
   chunk 52 optimal weight:    6.9990
   chunk 84 optimal weight:    7.9990
   chunk 63 optimal weight:    1.9990
   chunk 55 optimal weight:    2.9990
   overall best weight:    0.9184

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

Flipped N/Q/H residues before XYZ refinement:
** A  44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 689 GLN ** 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 = 0.3892 r_free = 0.3892 target = 0.142781 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 37)----------------|
| r_work = 0.3400 r_free = 0.3400 target = 0.104418 restraints weight = 10630.088|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 34)----------------|
| r_work = 0.3393 r_free = 0.3393 target = 0.106695 restraints weight = 6401.273|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 30)----------------|
| r_work = 0.3422 r_free = 0.3422 target = 0.108120 restraints weight = 4634.692|
|-----------------------------------------------------------------------------|
r_work (final): 0.3416
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8055
moved from start:          0.1087

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.039   6988  Z= 0.298
  Angle     :  0.594  10.962   9507  Z= 0.307
  Chirality :  0.044   0.216   1096
  Planarity :  0.004   0.043   1227
  Dihedral  :  4.984  40.183    990
  Min Nonbonded Distance : 2.478

Molprobity Statistics.
  All-atom Clashscore : 8.66
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  : 10.43 %
    Favored  : 89.57 %
  Rotamer:
    Outliers :  6.10 %
    Allowed  : 29.22 %
    Favored  : 64.68 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.83 (0.30), residues: 882
  helix:  2.00 (0.27), residues: 363
  sheet: -2.44 (0.41), residues: 152
  loop : -2.42 (0.32), residues: 367

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.012   0.001   TRP B 778 
 HIS   0.005   0.001   HIS B 844 
 PHE   0.010   0.002   PHE B 801 
 TYR   0.011   0.001   TYR A 261 
 ARG   0.002   0.000   ARG A  50 

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

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

  1764 Ramachandran restraints generated.
    882 Oldfield, 0 Emsley, 882 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1764 Ramachandran restraints generated.
    882 Oldfield, 0 Emsley, 882 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  146 residues out of total 766 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 42
    poor density    : 104
  time to evaluate  : 0.773 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  356 MET cc_start: 0.8031 (ttp) cc_final: 0.7756 (ttp)
REVERT: A  456 MET cc_start: 0.8421 (mmm) cc_final: 0.8147 (mmm)
REVERT: B  704 GLU cc_start: 0.8634 (OUTLIER) cc_final: 0.8199 (pp20)
REVERT: C   21 TYR cc_start: 0.5808 (OUTLIER) cc_final: 0.5119 (t80)
  outliers start: 42
  outliers final: 27
  residues processed: 133
  average time/residue: 0.1621
  time to fit residues: 30.1956
Evaluate side-chains
  126 residues out of total 766 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 29
    poor density    : 97
  time to evaluate  : 0.860 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  119 VAL
Chi-restraints excluded: chain A residue  147 VAL
Chi-restraints excluded: chain A residue  153 LEU
Chi-restraints excluded: chain A residue  201 ILE
Chi-restraints excluded: chain A residue  222 VAL
Chi-restraints excluded: chain A residue  241 ASN
Chi-restraints excluded: chain A residue  355 SER
Chi-restraints excluded: chain A residue  367 VAL
Chi-restraints excluded: chain A residue  380 LEU
Chi-restraints excluded: chain A residue  397 SER
Chi-restraints excluded: chain A residue  399 ILE
Chi-restraints excluded: chain A residue  402 VAL
Chi-restraints excluded: chain A residue  408 SER
Chi-restraints excluded: chain A residue  474 THR
Chi-restraints excluded: chain A residue  505 VAL
Chi-restraints excluded: chain A residue  514 MET
Chi-restraints excluded: chain B residue  704 GLU
Chi-restraints excluded: chain B residue  719 HIS
Chi-restraints excluded: chain B residue  751 ASN
Chi-restraints excluded: chain B residue  807 LEU
Chi-restraints excluded: chain B residue  813 ASN
Chi-restraints excluded: chain B residue  819 ASP
Chi-restraints excluded: chain C residue   21 TYR
Chi-restraints excluded: chain C residue  104 LEU
Chi-restraints excluded: chain C residue  126 ILE
Chi-restraints excluded: chain C residue  147 ILE
Chi-restraints excluded: chain C residue  153 VAL
Chi-restraints excluded: chain C residue  195 TRP
Chi-restraints excluded: chain C residue  208 LEU
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 50 optimal weight:    4.9990
   chunk 57 optimal weight:    7.9990
   chunk 76 optimal weight:    1.9990
   chunk 3 optimal weight:    1.9990
   chunk 11 optimal weight:    0.8980
   chunk 84 optimal weight:   20.0000
   chunk 30 optimal weight:    0.6980
   chunk 68 optimal weight:    2.9990
   chunk 27 optimal weight:    0.9980
   chunk 56 optimal weight:    0.0060
   chunk 9 optimal weight:    2.9990
   overall best weight:    0.9198

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

Flipped N/Q/H residues before XYZ refinement:
** A  44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 689 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** C 134 GLN ** 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 = 0.3884 r_free = 0.3884 target = 0.142157 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 53)----------------|
| r_work = 0.3344 r_free = 0.3344 target = 0.101460 restraints weight = 10667.153|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 50)----------------|
| r_work = 0.3387 r_free = 0.3387 target = 0.104641 restraints weight = 5963.318|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 39)----------------|
| r_work = 0.3415 r_free = 0.3415 target = 0.106678 restraints weight = 4207.714|
|-----------------------------------------------------------------------------|
r_work (final): 0.3405
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8044
moved from start:          0.1253

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.038   6988  Z= 0.297
  Angle     :  0.594  11.139   9507  Z= 0.305
  Chirality :  0.044   0.211   1096
  Planarity :  0.004   0.042   1227
  Dihedral  :  4.835  28.442    990
  Min Nonbonded Distance : 2.521

Molprobity Statistics.
  All-atom Clashscore : 8.96
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  : 10.66 %
    Favored  : 89.34 %
  Rotamer:
    Outliers :  7.70 %
    Allowed  : 29.22 %
    Favored  : 63.08 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.84 (0.30), residues: 882
  helix:  1.85 (0.27), residues: 368
  sheet: -2.34 (0.43), residues: 141
  loop : -2.39 (0.32), residues: 373

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.012   0.001   TRP C 195 
 HIS   0.005   0.001   HIS B 844 
 PHE   0.014   0.002   PHE B 836 
 TYR   0.013   0.001   TYR C  29 
 ARG   0.002   0.000   ARG A  82 

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

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

  1764 Ramachandran restraints generated.
    882 Oldfield, 0 Emsley, 882 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1764 Ramachandran restraints generated.
    882 Oldfield, 0 Emsley, 882 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  158 residues out of total 766 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 53
    poor density    : 105
  time to evaluate  : 0.815 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  456 MET cc_start: 0.8456 (mmm) cc_final: 0.8156 (mmm)
REVERT: C   21 TYR cc_start: 0.6131 (OUTLIER) cc_final: 0.5297 (t80)
  outliers start: 53
  outliers final: 40
  residues processed: 142
  average time/residue: 0.1595
  time to fit residues: 31.9255
Evaluate side-chains
  140 residues out of total 766 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 41
    poor density    : 99
  time to evaluate  : 0.767 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   86 LEU
Chi-restraints excluded: chain A residue  135 LEU
Chi-restraints excluded: chain A residue  139 THR
Chi-restraints excluded: chain A residue  147 VAL
Chi-restraints excluded: chain A residue  152 LEU
Chi-restraints excluded: chain A residue  153 LEU
Chi-restraints excluded: chain A residue  174 VAL
Chi-restraints excluded: chain A residue  191 VAL
Chi-restraints excluded: chain A residue  201 ILE
Chi-restraints excluded: chain A residue  222 VAL
Chi-restraints excluded: chain A residue  241 ASN
Chi-restraints excluded: chain A residue  243 SER
Chi-restraints excluded: chain A residue  293 LEU
Chi-restraints excluded: chain A residue  355 SER
Chi-restraints excluded: chain A residue  367 VAL
Chi-restraints excluded: chain A residue  380 LEU
Chi-restraints excluded: chain A residue  397 SER
Chi-restraints excluded: chain A residue  399 ILE
Chi-restraints excluded: chain A residue  402 VAL
Chi-restraints excluded: chain A residue  406 VAL
Chi-restraints excluded: chain A residue  408 SER
Chi-restraints excluded: chain A residue  422 LEU
Chi-restraints excluded: chain A residue  444 GLN
Chi-restraints excluded: chain A residue  474 THR
Chi-restraints excluded: chain A residue  505 VAL
Chi-restraints excluded: chain A residue  514 MET
Chi-restraints excluded: chain A residue  527 LEU
Chi-restraints excluded: chain B residue  719 HIS
Chi-restraints excluded: chain B residue  739 VAL
Chi-restraints excluded: chain B residue  751 ASN
Chi-restraints excluded: chain B residue  792 GLN
Chi-restraints excluded: chain B residue  807 LEU
Chi-restraints excluded: chain B residue  813 ASN
Chi-restraints excluded: chain B residue  819 ASP
Chi-restraints excluded: chain C residue   21 TYR
Chi-restraints excluded: chain C residue  104 LEU
Chi-restraints excluded: chain C residue  126 ILE
Chi-restraints excluded: chain C residue  147 ILE
Chi-restraints excluded: chain C residue  153 VAL
Chi-restraints excluded: chain C residue  208 LEU
Chi-restraints excluded: chain C residue  215 LEU
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 50 optimal weight:    4.9990
   chunk 29 optimal weight:    1.9990
   chunk 20 optimal weight:    0.9990
   chunk 47 optimal weight:    2.9990
   chunk 42 optimal weight:    1.9990
   chunk 63 optimal weight:    0.8980
   chunk 75 optimal weight:    6.9990
   chunk 6 optimal weight:    0.7980
   chunk 0 optimal weight:    2.9990
   chunk 38 optimal weight:    0.0040
   chunk 27 optimal weight:    0.0470
   overall best weight:    0.5492

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

Flipped N/Q/H residues before XYZ refinement:
** A  44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
A  59 GLN
** B 689 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3902 r_free = 0.3902 target = 0.143744 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 44)----------------|
| r_work = 0.3372 r_free = 0.3372 target = 0.103357 restraints weight = 10517.488|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 48)----------------|
| r_work = 0.3417 r_free = 0.3417 target = 0.106610 restraints weight = 5936.345|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 36)----------------|
| r_work = 0.3443 r_free = 0.3443 target = 0.108614 restraints weight = 4172.373|
|-----------------------------------------------------------------------------|
r_work (final): 0.3436
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8008
moved from start:          0.1341

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.036   6988  Z= 0.209
  Angle     :  0.542   7.164   9507  Z= 0.284
  Chirality :  0.042   0.202   1096
  Planarity :  0.004   0.041   1227
  Dihedral  :  4.616  20.930    990
  Min Nonbonded Distance : 2.554

Molprobity Statistics.
  All-atom Clashscore : 8.66
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  9.64 %
    Favored  : 90.36 %
  Rotamer:
    Outliers :  7.41 %
    Allowed  : 28.49 %
    Favored  : 64.10 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.74 (0.30), residues: 882
  helix:  1.96 (0.27), residues: 368
  sheet: -2.38 (0.41), residues: 153
  loop : -2.31 (0.33), residues: 361

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.012   0.001   TRP B 778 
 HIS   0.005   0.001   HIS B 844 
 PHE   0.013   0.001   PHE C 128 
 TYR   0.010   0.001   TYR C 132 
 ARG   0.002   0.000   ARG A 114 

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

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

  1764 Ramachandran restraints generated.
    882 Oldfield, 0 Emsley, 882 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1764 Ramachandran restraints generated.
    882 Oldfield, 0 Emsley, 882 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  158 residues out of total 766 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 51
    poor density    : 107
  time to evaluate  : 0.820 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  356 MET cc_start: 0.7950 (ttp) cc_final: 0.7728 (ttp)
REVERT: A  456 MET cc_start: 0.8362 (mmm) cc_final: 0.8093 (mmm)
REVERT: B  786 ASN cc_start: 0.7379 (OUTLIER) cc_final: 0.6680 (p0)
REVERT: C   21 TYR cc_start: 0.6166 (OUTLIER) cc_final: 0.5293 (t80)
REVERT: C  195 TRP cc_start: 0.7400 (m-10) cc_final: 0.7111 (m-10)
  outliers start: 51
  outliers final: 37
  residues processed: 144
  average time/residue: 0.1529
  time to fit residues: 31.4933
Evaluate side-chains
  143 residues out of total 766 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 39
    poor density    : 104
  time to evaluate  : 0.896 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  135 LEU
Chi-restraints excluded: chain A residue  147 VAL
Chi-restraints excluded: chain A residue  152 LEU
Chi-restraints excluded: chain A residue  153 LEU
Chi-restraints excluded: chain A residue  174 VAL
Chi-restraints excluded: chain A residue  201 ILE
Chi-restraints excluded: chain A residue  222 VAL
Chi-restraints excluded: chain A residue  241 ASN
Chi-restraints excluded: chain A residue  243 SER
Chi-restraints excluded: chain A residue  275 SER
Chi-restraints excluded: chain A residue  352 VAL
Chi-restraints excluded: chain A residue  367 VAL
Chi-restraints excluded: chain A residue  380 LEU
Chi-restraints excluded: chain A residue  397 SER
Chi-restraints excluded: chain A residue  399 ILE
Chi-restraints excluded: chain A residue  402 VAL
Chi-restraints excluded: chain A residue  406 VAL
Chi-restraints excluded: chain A residue  408 SER
Chi-restraints excluded: chain A residue  422 LEU
Chi-restraints excluded: chain A residue  444 GLN
Chi-restraints excluded: chain A residue  505 VAL
Chi-restraints excluded: chain A residue  514 MET
Chi-restraints excluded: chain A residue  527 LEU
Chi-restraints excluded: chain B residue  719 HIS
Chi-restraints excluded: chain B residue  739 VAL
Chi-restraints excluded: chain B residue  751 ASN
Chi-restraints excluded: chain B residue  786 ASN
Chi-restraints excluded: chain B residue  792 GLN
Chi-restraints excluded: chain B residue  807 LEU
Chi-restraints excluded: chain B residue  812 GLU
Chi-restraints excluded: chain B residue  813 ASN
Chi-restraints excluded: chain B residue  819 ASP
Chi-restraints excluded: chain C residue   21 TYR
Chi-restraints excluded: chain C residue  104 LEU
Chi-restraints excluded: chain C residue  126 ILE
Chi-restraints excluded: chain C residue  147 ILE
Chi-restraints excluded: chain C residue  153 VAL
Chi-restraints excluded: chain C residue  208 LEU
Chi-restraints excluded: chain C residue  211 SER
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 43 optimal weight:    0.6980
   chunk 82 optimal weight:    9.9990
   chunk 3 optimal weight:    1.9990
   chunk 38 optimal weight:    2.9990
   chunk 87 optimal weight:    8.9990
   chunk 77 optimal weight:    0.9990
   chunk 34 optimal weight:    3.9990
   chunk 56 optimal weight:    0.7980
   chunk 45 optimal weight:    0.9980
   chunk 50 optimal weight:    4.9990
   chunk 24 optimal weight:    0.9980
   overall best weight:    0.8982

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

Flipped N/Q/H residues before XYZ refinement:
** A  44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 689 GLN ** 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 = 0.3889 r_free = 0.3889 target = 0.142473 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 36)----------------|
| r_work = 0.3408 r_free = 0.3408 target = 0.104309 restraints weight = 10691.822|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 29)----------------|
| r_work = 0.3391 r_free = 0.3391 target = 0.105862 restraints weight = 6537.217|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 27)----------------|
| r_work = 0.3413 r_free = 0.3413 target = 0.107337 restraints weight = 4590.552|
|-----------------------------------------------------------------------------|
r_work (final): 0.3412
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8050
moved from start:          0.1476

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.037   6988  Z= 0.297
  Angle     :  0.571   6.456   9507  Z= 0.300
  Chirality :  0.043   0.192   1096
  Planarity :  0.004   0.041   1227
  Dihedral  :  4.657  20.931    990
  Min Nonbonded Distance : 2.538

Molprobity Statistics.
  All-atom Clashscore : 10.08
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  : 10.43 %
    Favored  : 89.57 %
  Rotamer:
    Outliers :  7.70 %
    Allowed  : 28.49 %
    Favored  : 63.81 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.79 (0.30), residues: 882
  helix:  1.94 (0.27), residues: 368
  sheet: -2.47 (0.41), residues: 153
  loop : -2.33 (0.33), residues: 361

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.011   0.001   TRP B 778 
 HIS   0.005   0.001   HIS B 844 
 PHE   0.040   0.002   PHE B 836 
 TYR   0.014   0.001   TYR A 261 
 ARG   0.002   0.000   ARG A 339 

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

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

  1764 Ramachandran restraints generated.
    882 Oldfield, 0 Emsley, 882 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1764 Ramachandran restraints generated.
    882 Oldfield, 0 Emsley, 882 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  159 residues out of total 766 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 53
    poor density    : 106
  time to evaluate  : 0.779 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  228 PHE cc_start: 0.9086 (OUTLIER) cc_final: 0.8869 (p90)
REVERT: A  356 MET cc_start: 0.8102 (ttp) cc_final: 0.7821 (ttp)
REVERT: A  456 MET cc_start: 0.8507 (mmm) cc_final: 0.8207 (mmm)
REVERT: B  786 ASN cc_start: 0.7386 (OUTLIER) cc_final: 0.6931 (p0)
REVERT: C   21 TYR cc_start: 0.6242 (OUTLIER) cc_final: 0.5305 (t80)
REVERT: C  195 TRP cc_start: 0.7307 (m-10) cc_final: 0.7028 (m-10)
  outliers start: 53
  outliers final: 43
  residues processed: 145
  average time/residue: 0.1577
  time to fit residues: 32.2718
Evaluate side-chains
  143 residues out of total 766 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 46
    poor density    : 97
  time to evaluate  : 0.806 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  135 LEU
Chi-restraints excluded: chain A residue  139 THR
Chi-restraints excluded: chain A residue  147 VAL
Chi-restraints excluded: chain A residue  152 LEU
Chi-restraints excluded: chain A residue  174 VAL
Chi-restraints excluded: chain A residue  201 ILE
Chi-restraints excluded: chain A residue  222 VAL
Chi-restraints excluded: chain A residue  228 PHE
Chi-restraints excluded: chain A residue  241 ASN
Chi-restraints excluded: chain A residue  243 SER
Chi-restraints excluded: chain A residue  275 SER
Chi-restraints excluded: chain A residue  352 VAL
Chi-restraints excluded: chain A residue  355 SER
Chi-restraints excluded: chain A residue  367 VAL
Chi-restraints excluded: chain A residue  380 LEU
Chi-restraints excluded: chain A residue  397 SER
Chi-restraints excluded: chain A residue  399 ILE
Chi-restraints excluded: chain A residue  402 VAL
Chi-restraints excluded: chain A residue  406 VAL
Chi-restraints excluded: chain A residue  408 SER
Chi-restraints excluded: chain A residue  422 LEU
Chi-restraints excluded: chain A residue  444 GLN
Chi-restraints excluded: chain A residue  474 THR
Chi-restraints excluded: chain A residue  505 VAL
Chi-restraints excluded: chain A residue  514 MET
Chi-restraints excluded: chain A residue  527 LEU
Chi-restraints excluded: chain B residue  684 MET
Chi-restraints excluded: chain B residue  719 HIS
Chi-restraints excluded: chain B residue  739 VAL
Chi-restraints excluded: chain B residue  751 ASN
Chi-restraints excluded: chain B residue  763 LEU
Chi-restraints excluded: chain B residue  786 ASN
Chi-restraints excluded: chain B residue  792 GLN
Chi-restraints excluded: chain B residue  807 LEU
Chi-restraints excluded: chain B residue  812 GLU
Chi-restraints excluded: chain B residue  813 ASN
Chi-restraints excluded: chain B residue  819 ASP
Chi-restraints excluded: chain B residue  846 THR
Chi-restraints excluded: chain C residue   21 TYR
Chi-restraints excluded: chain C residue  104 LEU
Chi-restraints excluded: chain C residue  126 ILE
Chi-restraints excluded: chain C residue  147 ILE
Chi-restraints excluded: chain C residue  153 VAL
Chi-restraints excluded: chain C residue  208 LEU
Chi-restraints excluded: chain C residue  211 SER
Chi-restraints excluded: chain C residue  215 LEU
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 80 optimal weight:    0.7980
   chunk 23 optimal weight:    0.9980
   chunk 41 optimal weight:    1.9990
   chunk 2 optimal weight:    1.9990
   chunk 37 optimal weight:    0.8980
   chunk 8 optimal weight:    0.0470
   chunk 28 optimal weight:    0.1980
   chunk 83 optimal weight:    7.9990
   chunk 54 optimal weight:    0.5980
   chunk 84 optimal weight:    5.9990
   chunk 64 optimal weight:    1.9990
   overall best weight:    0.5078

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

Flipped N/Q/H residues before XYZ refinement:
A  44 HIS
A 449 GLN
** B 689 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3909 r_free = 0.3909 target = 0.144170 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 57)----------------|
| r_work = 0.3376 r_free = 0.3376 target = 0.103635 restraints weight = 10527.188|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 38)----------------|
| r_work = 0.3420 r_free = 0.3420 target = 0.106803 restraints weight = 5966.083|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 38)----------------|
| r_work = 0.3448 r_free = 0.3448 target = 0.108885 restraints weight = 4246.907|
|-----------------------------------------------------------------------------|
r_work (final): 0.3439
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8004
moved from start:          0.1524

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.036   6988  Z= 0.209
  Angle     :  0.564  10.626   9507  Z= 0.293
  Chirality :  0.042   0.246   1096
  Planarity :  0.004   0.039   1227
  Dihedral  :  4.543  20.882    990
  Min Nonbonded Distance : 2.560

Molprobity Statistics.
  All-atom Clashscore : 9.93
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  9.30 %
    Favored  : 90.70 %
  Rotamer:
    Outliers :  6.98 %
    Allowed  : 29.80 %
    Favored  : 63.23 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.65 (0.30), residues: 882
  helix:  2.04 (0.27), residues: 369
  sheet: -2.28 (0.43), residues: 143
  loop : -2.32 (0.32), residues: 370

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.012   0.001   TRP B 778 
 HIS   0.008   0.001   HIS B 842 
 PHE   0.030   0.002   PHE B 836 
 TYR   0.011   0.001   TYR A 261 
 ARG   0.008   0.000   ARG A 114 

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

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

  1764 Ramachandran restraints generated.
    882 Oldfield, 0 Emsley, 882 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1764 Ramachandran restraints generated.
    882 Oldfield, 0 Emsley, 882 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  161 residues out of total 766 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 48
    poor density    : 113
  time to evaluate  : 0.756 
Fit side-chains
   revert: symmetry clash
REVERT: A  228 PHE cc_start: 0.9053 (OUTLIER) cc_final: 0.8801 (p90)
REVERT: A  356 MET cc_start: 0.8004 (ttp) cc_final: 0.7721 (ttp)
REVERT: A  456 MET cc_start: 0.8419 (mmm) cc_final: 0.8116 (mmm)
REVERT: B  731 GLU cc_start: 0.8521 (OUTLIER) cc_final: 0.7783 (tt0)
REVERT: B  786 ASN cc_start: 0.7336 (OUTLIER) cc_final: 0.6890 (p0)
REVERT: C   21 TYR cc_start: 0.6225 (OUTLIER) cc_final: 0.5272 (t80)
REVERT: C  195 TRP cc_start: 0.7181 (m-10) cc_final: 0.6892 (m-10)
  outliers start: 48
  outliers final: 38
  residues processed: 147
  average time/residue: 0.1559
  time to fit residues: 32.8203
Evaluate side-chains
  144 residues out of total 766 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 42
    poor density    : 102
  time to evaluate  : 0.738 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  135 LEU
Chi-restraints excluded: chain A residue  139 THR
Chi-restraints excluded: chain A residue  147 VAL
Chi-restraints excluded: chain A residue  152 LEU
Chi-restraints excluded: chain A residue  153 LEU
Chi-restraints excluded: chain A residue  174 VAL
Chi-restraints excluded: chain A residue  201 ILE
Chi-restraints excluded: chain A residue  222 VAL
Chi-restraints excluded: chain A residue  228 PHE
Chi-restraints excluded: chain A residue  241 ASN
Chi-restraints excluded: chain A residue  243 SER
Chi-restraints excluded: chain A residue  352 VAL
Chi-restraints excluded: chain A residue  355 SER
Chi-restraints excluded: chain A residue  367 VAL
Chi-restraints excluded: chain A residue  380 LEU
Chi-restraints excluded: chain A residue  397 SER
Chi-restraints excluded: chain A residue  399 ILE
Chi-restraints excluded: chain A residue  402 VAL
Chi-restraints excluded: chain A residue  406 VAL
Chi-restraints excluded: chain A residue  408 SER
Chi-restraints excluded: chain A residue  422 LEU
Chi-restraints excluded: chain A residue  505 VAL
Chi-restraints excluded: chain A residue  514 MET
Chi-restraints excluded: chain A residue  527 LEU
Chi-restraints excluded: chain B residue  684 MET
Chi-restraints excluded: chain B residue  719 HIS
Chi-restraints excluded: chain B residue  731 GLU
Chi-restraints excluded: chain B residue  739 VAL
Chi-restraints excluded: chain B residue  751 ASN
Chi-restraints excluded: chain B residue  786 ASN
Chi-restraints excluded: chain B residue  792 GLN
Chi-restraints excluded: chain B residue  807 LEU
Chi-restraints excluded: chain B residue  812 GLU
Chi-restraints excluded: chain B residue  813 ASN
Chi-restraints excluded: chain B residue  819 ASP
Chi-restraints excluded: chain B residue  846 THR
Chi-restraints excluded: chain C residue   21 TYR
Chi-restraints excluded: chain C residue  104 LEU
Chi-restraints excluded: chain C residue  126 ILE
Chi-restraints excluded: chain C residue  147 ILE
Chi-restraints excluded: chain C residue  153 VAL
Chi-restraints excluded: chain C residue  208 LEU
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 75 optimal weight:    5.9990
   chunk 61 optimal weight:    0.2980
   chunk 3 optimal weight:    0.8980
   chunk 42 optimal weight:    0.5980
   chunk 58 optimal weight:    0.9990
   chunk 27 optimal weight:    0.0170
   chunk 20 optimal weight:    1.9990
   chunk 79 optimal weight:    2.9990
   chunk 82 optimal weight:    5.9990
   chunk 29 optimal weight:    0.2980
   chunk 83 optimal weight:    9.9990
   overall best weight:    0.4218

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

Flipped N/Q/H residues before XYZ refinement:
** A  44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 689 GLN ** 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 = 0.3922 r_free = 0.3922 target = 0.145214 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 48)----------------|
| r_work = 0.3391 r_free = 0.3391 target = 0.104658 restraints weight = 10573.360|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 45)----------------|
| r_work = 0.3435 r_free = 0.3435 target = 0.107880 restraints weight = 5978.872|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 38)----------------|
| r_work = 0.3462 r_free = 0.3462 target = 0.109921 restraints weight = 4217.738|
|-----------------------------------------------------------------------------|
r_work (final): 0.3454
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7991
moved from start:          0.1616

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.037   6988  Z= 0.191
  Angle     :  0.570  14.087   9507  Z= 0.290
  Chirality :  0.042   0.219   1096
  Planarity :  0.004   0.039   1227
  Dihedral  :  4.460  20.665    990
  Min Nonbonded Distance : 2.569

Molprobity Statistics.
  All-atom Clashscore : 9.86
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  8.62 %
    Favored  : 91.38 %
  Rotamer:
    Outliers :  6.69 %
    Allowed  : 30.09 %
    Favored  : 63.23 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.60 (0.30), residues: 882
  helix:  2.06 (0.27), residues: 368
  sheet: -2.21 (0.43), residues: 143
  loop : -2.28 (0.32), residues: 371

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.013   0.001   TRP B 778 
 HIS   0.006   0.001   HIS B 844 
 PHE   0.031   0.002   PHE B 836 
 TYR   0.018   0.001   TYR C 216 
 ARG   0.008   0.000   ARG A 114 

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

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

  1764 Ramachandran restraints generated.
    882 Oldfield, 0 Emsley, 882 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1764 Ramachandran restraints generated.
    882 Oldfield, 0 Emsley, 882 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  156 residues out of total 766 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 46
    poor density    : 110
  time to evaluate  : 0.863 
Fit side-chains
   revert: symmetry clash
REVERT: A  356 MET cc_start: 0.7899 (ttp) cc_final: 0.7635 (ttp)
REVERT: A  456 MET cc_start: 0.8429 (mmm) cc_final: 0.8114 (mmm)
REVERT: B  786 ASN cc_start: 0.7334 (OUTLIER) cc_final: 0.6879 (p0)
REVERT: B  812 GLU cc_start: 0.7479 (OUTLIER) cc_final: 0.7019 (mm-30)
REVERT: C   21 TYR cc_start: 0.6274 (OUTLIER) cc_final: 0.5337 (t80)
REVERT: C  115 ARG cc_start: 0.7520 (ttm170) cc_final: 0.6867 (tpp80)
  outliers start: 46
  outliers final: 35
  residues processed: 143
  average time/residue: 0.1638
  time to fit residues: 33.1220
Evaluate side-chains
  140 residues out of total 766 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 38
    poor density    : 102
  time to evaluate  : 0.944 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  135 LEU
Chi-restraints excluded: chain A residue  139 THR
Chi-restraints excluded: chain A residue  147 VAL
Chi-restraints excluded: chain A residue  152 LEU
Chi-restraints excluded: chain A residue  153 LEU
Chi-restraints excluded: chain A residue  174 VAL
Chi-restraints excluded: chain A residue  222 VAL
Chi-restraints excluded: chain A residue  241 ASN
Chi-restraints excluded: chain A residue  243 SER
Chi-restraints excluded: chain A residue  352 VAL
Chi-restraints excluded: chain A residue  355 SER
Chi-restraints excluded: chain A residue  367 VAL
Chi-restraints excluded: chain A residue  397 SER
Chi-restraints excluded: chain A residue  399 ILE
Chi-restraints excluded: chain A residue  402 VAL
Chi-restraints excluded: chain A residue  406 VAL
Chi-restraints excluded: chain A residue  408 SER
Chi-restraints excluded: chain A residue  422 LEU
Chi-restraints excluded: chain A residue  505 VAL
Chi-restraints excluded: chain A residue  514 MET
Chi-restraints excluded: chain A residue  527 LEU
Chi-restraints excluded: chain B residue  684 MET
Chi-restraints excluded: chain B residue  719 HIS
Chi-restraints excluded: chain B residue  739 VAL
Chi-restraints excluded: chain B residue  751 ASN
Chi-restraints excluded: chain B residue  786 ASN
Chi-restraints excluded: chain B residue  792 GLN
Chi-restraints excluded: chain B residue  807 LEU
Chi-restraints excluded: chain B residue  812 GLU
Chi-restraints excluded: chain B residue  813 ASN
Chi-restraints excluded: chain B residue  846 THR
Chi-restraints excluded: chain C residue   21 TYR
Chi-restraints excluded: chain C residue  104 LEU
Chi-restraints excluded: chain C residue  126 ILE
Chi-restraints excluded: chain C residue  147 ILE
Chi-restraints excluded: chain C residue  153 VAL
Chi-restraints excluded: chain C residue  208 LEU
Chi-restraints excluded: chain C residue  215 LEU
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 30 optimal weight:    0.3980
   chunk 42 optimal weight:    0.5980
   chunk 12 optimal weight:    5.9990
   chunk 58 optimal weight:    1.9990
   chunk 69 optimal weight:    2.9990
   chunk 72 optimal weight:   10.0000
   chunk 17 optimal weight:    0.6980
   chunk 28 optimal weight:    0.4980
   chunk 53 optimal weight:   10.0000
   chunk 55 optimal weight:    1.9990
   chunk 29 optimal weight:    0.5980
   overall best weight:    0.5580

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

Flipped N/Q/H residues before XYZ refinement:
** A  44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 689 GLN ** 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 = 0.3918 r_free = 0.3918 target = 0.144841 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 56)----------------|
| r_work = 0.3382 r_free = 0.3382 target = 0.104055 restraints weight = 10631.186|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 46)----------------|
| r_work = 0.3428 r_free = 0.3428 target = 0.107378 restraints weight = 5928.451|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 38)----------------|
| r_work = 0.3457 r_free = 0.3457 target = 0.109537 restraints weight = 4147.235|
|-----------------------------------------------------------------------------|
r_work (final): 0.3448
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7997
moved from start:          0.1691

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.048   6988  Z= 0.222
  Angle     :  0.591  13.772   9507  Z= 0.299
  Chirality :  0.043   0.224   1096
  Planarity :  0.004   0.038   1227
  Dihedral  :  4.470  20.742    990
  Min Nonbonded Distance : 2.519

Molprobity Statistics.
  All-atom Clashscore : 10.16
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  9.07 %
    Favored  : 90.93 %
  Rotamer:
    Outliers :  5.96 %
    Allowed  : 30.96 %
    Favored  : 63.08 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.63 (0.30), residues: 882
  helix:  2.08 (0.27), residues: 369
  sheet: -2.31 (0.41), residues: 152
  loop : -2.29 (0.33), residues: 361

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.014   0.001   TRP B 778 
 HIS   0.006   0.001   HIS B 844 
 PHE   0.028   0.002   PHE B 836 
 TYR   0.018   0.001   TYR C 216 
 ARG   0.007   0.000   ARG A 114 

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

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

  1764 Ramachandran restraints generated.
    882 Oldfield, 0 Emsley, 882 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1764 Ramachandran restraints generated.
    882 Oldfield, 0 Emsley, 882 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  148 residues out of total 766 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 41
    poor density    : 107
  time to evaluate  : 0.826 
Fit side-chains
REVERT: A  356 MET cc_start: 0.7963 (ttp) cc_final: 0.7671 (ttp)
REVERT: A  456 MET cc_start: 0.8469 (mmm) cc_final: 0.8148 (mmm)
REVERT: B  749 ASP cc_start: 0.9081 (t0) cc_final: 0.8858 (t0)
REVERT: B  786 ASN cc_start: 0.7243 (OUTLIER) cc_final: 0.6779 (p0)
REVERT: B  812 GLU cc_start: 0.7448 (OUTLIER) cc_final: 0.7004 (mm-30)
REVERT: C   21 TYR cc_start: 0.6275 (OUTLIER) cc_final: 0.5392 (t80)
REVERT: C  115 ARG cc_start: 0.7507 (ttm170) cc_final: 0.6910 (tpp80)
REVERT: C  135 MET cc_start: 0.7299 (mtm) cc_final: 0.6776 (mtm)
REVERT: C  201 ARG cc_start: 0.8708 (mtm-85) cc_final: 0.8154 (mtm110)
  outliers start: 41
  outliers final: 36
  residues processed: 136
  average time/residue: 0.1605
  time to fit residues: 30.7747
Evaluate side-chains
  142 residues out of total 766 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 39
    poor density    : 103
  time to evaluate  : 0.805 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  135 LEU
Chi-restraints excluded: chain A residue  139 THR
Chi-restraints excluded: chain A residue  147 VAL
Chi-restraints excluded: chain A residue  152 LEU
Chi-restraints excluded: chain A residue  174 VAL
Chi-restraints excluded: chain A residue  201 ILE
Chi-restraints excluded: chain A residue  222 VAL
Chi-restraints excluded: chain A residue  241 ASN
Chi-restraints excluded: chain A residue  243 SER
Chi-restraints excluded: chain A residue  352 VAL
Chi-restraints excluded: chain A residue  355 SER
Chi-restraints excluded: chain A residue  367 VAL
Chi-restraints excluded: chain A residue  397 SER
Chi-restraints excluded: chain A residue  399 ILE
Chi-restraints excluded: chain A residue  402 VAL
Chi-restraints excluded: chain A residue  406 VAL
Chi-restraints excluded: chain A residue  408 SER
Chi-restraints excluded: chain A residue  422 LEU
Chi-restraints excluded: chain A residue  505 VAL
Chi-restraints excluded: chain A residue  514 MET
Chi-restraints excluded: chain A residue  527 LEU
Chi-restraints excluded: chain B residue  684 MET
Chi-restraints excluded: chain B residue  719 HIS
Chi-restraints excluded: chain B residue  739 VAL
Chi-restraints excluded: chain B residue  751 ASN
Chi-restraints excluded: chain B residue  763 LEU
Chi-restraints excluded: chain B residue  786 ASN
Chi-restraints excluded: chain B residue  792 GLN
Chi-restraints excluded: chain B residue  807 LEU
Chi-restraints excluded: chain B residue  812 GLU
Chi-restraints excluded: chain B residue  813 ASN
Chi-restraints excluded: chain B residue  846 THR
Chi-restraints excluded: chain C residue   21 TYR
Chi-restraints excluded: chain C residue  104 LEU
Chi-restraints excluded: chain C residue  126 ILE
Chi-restraints excluded: chain C residue  147 ILE
Chi-restraints excluded: chain C residue  153 VAL
Chi-restraints excluded: chain C residue  208 LEU
Chi-restraints excluded: chain C residue  215 LEU
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 62 optimal weight:    1.9990
   chunk 2 optimal weight:    1.9990
   chunk 7 optimal weight:    0.5980
   chunk 3 optimal weight:    0.9990
   chunk 18 optimal weight:    0.9980
   chunk 33 optimal weight:    0.8980
   chunk 49 optimal weight:    7.9990
   chunk 26 optimal weight:    0.8980
   chunk 82 optimal weight:   10.0000
   chunk 35 optimal weight:    0.9990
   chunk 56 optimal weight:    0.2980
   overall best weight:    0.7380

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

Flipped N/Q/H residues before XYZ refinement:
** A  44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 689 GLN ** 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 = 0.3904 r_free = 0.3904 target = 0.143729 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 36)----------------|
| r_work = 0.3421 r_free = 0.3421 target = 0.105239 restraints weight = 10796.884|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 35)----------------|
| r_work = 0.3408 r_free = 0.3408 target = 0.107475 restraints weight = 6773.353|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 35)----------------|
| r_work = 0.3436 r_free = 0.3436 target = 0.109214 restraints weight = 4445.207|
|-----------------------------------------------------------------------------|
r_work (final): 0.3430
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8028
moved from start:          0.1759

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.048   6988  Z= 0.261
  Angle     :  0.586   8.823   9507  Z= 0.302
  Chirality :  0.043   0.223   1096
  Planarity :  0.004   0.038   1227
  Dihedral  :  4.484  20.977    990
  Min Nonbonded Distance : 2.529

Molprobity Statistics.
  All-atom Clashscore : 10.98
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  9.86 %
    Favored  : 90.14 %
  Rotamer:
    Outliers :  6.25 %
    Allowed  : 30.96 %
    Favored  : 62.79 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.66 (0.30), residues: 882
  helix:  2.08 (0.27), residues: 368
  sheet: -2.35 (0.41), residues: 152
  loop : -2.32 (0.32), residues: 362

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.013   0.001   TRP B 778 
 HIS   0.007   0.001   HIS B 842 
 PHE   0.029   0.002   PHE B 836 
 TYR   0.019   0.001   TYR C 216 
 ARG   0.007   0.000   ARG A 114 

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

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

  1764 Ramachandran restraints generated.
    882 Oldfield, 0 Emsley, 882 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1764 Ramachandran restraints generated.
    882 Oldfield, 0 Emsley, 882 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  149 residues out of total 766 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 43
    poor density    : 106
  time to evaluate  : 0.790 
Fit side-chains
   revert: symmetry clash
REVERT: A  356 MET cc_start: 0.8064 (ttp) cc_final: 0.7739 (ttp)
REVERT: A  456 MET cc_start: 0.8526 (mmm) cc_final: 0.8189 (mmm)
REVERT: B  731 GLU cc_start: 0.8533 (OUTLIER) cc_final: 0.7748 (tt0)
REVERT: B  786 ASN cc_start: 0.7198 (OUTLIER) cc_final: 0.6724 (p0)
REVERT: B  812 GLU cc_start: 0.7465 (OUTLIER) cc_final: 0.7028 (mm-30)
REVERT: C   21 TYR cc_start: 0.6240 (OUTLIER) cc_final: 0.5337 (t80)
REVERT: C  115 ARG cc_start: 0.7591 (ttm170) cc_final: 0.6895 (tpp80)
REVERT: C  135 MET cc_start: 0.7343 (mtm) cc_final: 0.6636 (mtm)
  outliers start: 43
  outliers final: 37
  residues processed: 138
  average time/residue: 0.1645
  time to fit residues: 31.6466
Evaluate side-chains
  144 residues out of total 766 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 41
    poor density    : 103
  time to evaluate  : 0.772 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  135 LEU
Chi-restraints excluded: chain A residue  139 THR
Chi-restraints excluded: chain A residue  147 VAL
Chi-restraints excluded: chain A residue  152 LEU
Chi-restraints excluded: chain A residue  174 VAL
Chi-restraints excluded: chain A residue  201 ILE
Chi-restraints excluded: chain A residue  222 VAL
Chi-restraints excluded: chain A residue  241 ASN
Chi-restraints excluded: chain A residue  243 SER
Chi-restraints excluded: chain A residue  275 SER
Chi-restraints excluded: chain A residue  352 VAL
Chi-restraints excluded: chain A residue  355 SER
Chi-restraints excluded: chain A residue  367 VAL
Chi-restraints excluded: chain A residue  397 SER
Chi-restraints excluded: chain A residue  399 ILE
Chi-restraints excluded: chain A residue  402 VAL
Chi-restraints excluded: chain A residue  406 VAL
Chi-restraints excluded: chain A residue  408 SER
Chi-restraints excluded: chain A residue  422 LEU
Chi-restraints excluded: chain A residue  505 VAL
Chi-restraints excluded: chain A residue  514 MET
Chi-restraints excluded: chain A residue  527 LEU
Chi-restraints excluded: chain B residue  684 MET
Chi-restraints excluded: chain B residue  719 HIS
Chi-restraints excluded: chain B residue  731 GLU
Chi-restraints excluded: chain B residue  739 VAL
Chi-restraints excluded: chain B residue  751 ASN
Chi-restraints excluded: chain B residue  763 LEU
Chi-restraints excluded: chain B residue  786 ASN
Chi-restraints excluded: chain B residue  792 GLN
Chi-restraints excluded: chain B residue  807 LEU
Chi-restraints excluded: chain B residue  812 GLU
Chi-restraints excluded: chain B residue  813 ASN
Chi-restraints excluded: chain B residue  846 THR
Chi-restraints excluded: chain C residue   21 TYR
Chi-restraints excluded: chain C residue  104 LEU
Chi-restraints excluded: chain C residue  126 ILE
Chi-restraints excluded: chain C residue  147 ILE
Chi-restraints excluded: chain C residue  153 VAL
Chi-restraints excluded: chain C residue  208 LEU
Chi-restraints excluded: chain C residue  215 LEU
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 30 optimal weight:    0.2980
   chunk 65 optimal weight:    0.0980
   chunk 41 optimal weight:    0.9980
   chunk 21 optimal weight:    0.9980
   chunk 39 optimal weight:    0.6980
   chunk 58 optimal weight:    0.9990
   chunk 46 optimal weight:    0.9990
   chunk 64 optimal weight:    1.9990
   chunk 73 optimal weight:    9.9990
   chunk 76 optimal weight:    0.9990
   chunk 59 optimal weight:    0.9980
   overall best weight:    0.6180

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

Flipped N/Q/H residues before XYZ refinement:
** A  44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** B 689 GLN ** 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 = 0.3910 r_free = 0.3910 target = 0.144308 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 36)----------------|
| r_work = 0.3425 r_free = 0.3425 target = 0.106875 restraints weight = 10595.564|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 35)----------------|
| r_work = 0.3420 r_free = 0.3420 target = 0.108127 restraints weight = 6169.183|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 28)----------------|
| r_work = 0.3447 r_free = 0.3447 target = 0.109943 restraints weight = 4592.597|
|-----------------------------------------------------------------------------|
r_work (final): 0.3439
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8034
moved from start:          0.1833

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.036   6988  Z= 0.232
  Angle     :  0.580   8.328   9507  Z= 0.300
  Chirality :  0.043   0.225   1096
  Planarity :  0.004   0.038   1227
  Dihedral  :  4.463  20.912    990
  Min Nonbonded Distance : 2.540

Molprobity Statistics.
  All-atom Clashscore : 10.75
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  9.41 %
    Favored  : 90.59 %
  Rotamer:
    Outliers :  5.96 %
    Allowed  : 31.69 %
    Favored  : 62.35 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.65 (0.30), residues: 882
  helix:  2.08 (0.27), residues: 368
  sheet: -2.32 (0.42), residues: 152
  loop : -2.31 (0.32), residues: 362

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.013   0.001   TRP B 778 
 HIS   0.006   0.001   HIS B 842 
 PHE   0.029   0.002   PHE B 836 
 TYR   0.019   0.001   TYR C 216 
 ARG   0.007   0.000   ARG A 114 
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 2508.16 seconds
wall clock time: 45 minutes 56.42 seconds (2756.42 seconds total)