Starting phenix.real_space_refine
on Mon Apr 28 05:35:43 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/9kqf_62503/04_2025/9kqf_62503.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/9kqf_62503/04_2025/9kqf_62503.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=3.25
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/cci-nas-00/data/ceres_data/9kqf_62503/04_2025/9kqf_62503.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/9kqf_62503/04_2025/9kqf_62503.map"
    model {
      file = "/net/cci-nas-00/data/ceres_data/9kqf_62503/04_2025/9kqf_62503.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/9kqf_62503/04_2025/9kqf_62503.cif"
  }
  resolution = 3.25
  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=   0.002 sd=   0.061
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: 5
    Type Number    sf(0)   Gaussians
     P      16      5.49       5
     S      40      5.16       5
     C    4830      2.51       5
     N    1016      2.21       5
     O    1164      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 12 residue(s): 0.02s

  Monomer Library directory:
    "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5669/modules/chem_data/mon_lib"
  Total number of atoms: 7066
  Number of models: 1
  Model: ""
    Number of chains: 4
    Chain: "A"
      Number of atoms: 3171
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 377, 3171
          Classifications: {'peptide': 377}
          Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 364}
          Chain breaks: 1
    Chain: "B"
      Number of atoms: 3171
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 377, 3171
          Classifications: {'peptide': 377}
          Link IDs: {'PCIS': 1, 'PTRANS': 11, 'TRANS': 364}
          Chain breaks: 1
    Chain: "A"
      Number of atoms: 400
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 11, 400
          Unusual residues: {'C14': 1, 'D12': 1, 'LBN': 6, 'PSF': 2, 'T7X': 1}
          Classifications: {'undetermined': 11}
          Link IDs: {None: 10}
          Unresolved non-hydrogen bonds: 59
          Unresolved non-hydrogen angles: 59
          Unresolved non-hydrogen dihedrals: 59
          Planarities with less than four sites: {'LBN:plan-3': 3}
          Unresolved non-hydrogen planarities: 11
    Chain: "B"
      Number of atoms: 324
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 9, 324
          Unusual residues: {'C14': 1, 'D12': 1, 'LBN': 4, 'PSF': 2, 'T7X': 1}
          Classifications: {'undetermined': 9}
          Link IDs: {None: 8}
          Unresolved non-hydrogen bonds: 31
          Unresolved non-hydrogen angles: 31
          Unresolved non-hydrogen dihedrals: 31
          Planarities with less than four sites: {'LBN:plan-3': 1}
          Unresolved non-hydrogen planarities: 3
  Time building chain proxies: 5.06, per 1000 atoms: 0.72
  Number of scatterers: 7066
  At special positions: 0
  Unit cell: (91.785, 108.665, 71.74, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 5
    Type Number    sf(0)
     S      40     16.00
     P      16     15.00
     O    1164      8.00
     N    1016      7.00
     C    4830      6.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=0, symmetry=0

  Automatic linking
    Parameters for automatic linking
      Linking & cutoffs
        Metal                : Auto  - 3.00
        Amino acid           : True  - 1.90
        Carbohydrate         : True  - 1.99
        Ligands              : True  - 1.99
        Small molecules      : False - 1.98
        Amino acid - RNA/DNA : False
      
  Number of custom bonds: simple=7, symmetry=0
  Number of additional bonds: simple=7, symmetry=0
  Coordination:
  Other bonds:
  Time building additional restraints: 2.44
  Conformation dependent library (CDL) restraints added in 749.7 milliseconds
  

  1492 Ramachandran restraints generated.
    746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  1436

  Finding SS restraints...
    Secondary structure from input PDB file:
      36 helices and 0 sheets defined
      77.7% alpha, 0.0% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 0.76
  Creating SS restraints...
    Processing helix  chain 'A' and resid 14 through 26
      removed outlier: 3.566A  pdb=" N   ILE A  24 " --> pdb=" O   HIS A  20 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 34 through 38
    Processing helix  chain 'A' and resid 41 through 59
    Processing helix  chain 'A' and resid 64 through 88
    Processing helix  chain 'A' and resid 97 through 119
      removed outlier: 3.915A  pdb=" N   TRP A 101 " --> pdb=" O   HIS A  97 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 122 through 134
    Processing helix  chain 'A' and resid 135 through 138
    Processing helix  chain 'A' and resid 160 through 165
      removed outlier: 3.618A  pdb=" N   HIS A 164 " --> pdb=" O   ARG A 160 " (cutoff:3.500A)
      removed outlier: 3.965A  pdb=" N   PHE A 165 " --> pdb=" O   ILE A 161 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'A' and resid 160 through 165'
    Processing helix  chain 'A' and resid 166 through 184
    Processing helix  chain 'A' and resid 185 through 203
      removed outlier: 4.289A  pdb=" N   THR A 191 " --> pdb=" O   GLY A 187 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 204 through 206
      No H-bonds generated for 'chain 'A' and resid 204 through 206'
    Processing helix  chain 'A' and resid 218 through 223
    Processing helix  chain 'A' and resid 224 through 243
    Processing helix  chain 'A' and resid 255 through 267
      removed outlier: 4.302A  pdb=" N   PHE A 267 " --> pdb=" O   ALA A 263 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 283 through 312
    Processing helix  chain 'A' and resid 317 through 344
      removed outlier: 4.159A  pdb=" N   ARG A 323 " --> pdb=" O   LEU A 319 " (cutoff:3.500A)
      Proline residue:  A 333  - end of helix
    Processing helix  chain 'A' and resid 351 through 372
    Processing helix  chain 'A' and resid 381 through 408
      removed outlier: 4.173A  pdb=" N   LEU A 388 " --> pdb=" O   VAL A 384 " (cutoff:3.500A)
      removed outlier: 3.762A  pdb=" N   LEU A 399 " --> pdb=" O   THR A 395 " (cutoff:3.500A)
      removed outlier: 3.892A  pdb=" N   TYR A 405 " --> pdb=" O   GLY A 401 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 15 through 26
      removed outlier: 3.632A  pdb=" N   ILE B  24 " --> pdb=" O   HIS B  20 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 34 through 38
    Processing helix  chain 'B' and resid 43 through 59
      removed outlier: 3.501A  pdb=" N   THR B  49 " --> pdb=" O   LEU B  45 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 64 through 88
      removed outlier: 3.691A  pdb=" N   ILE B  69 " --> pdb=" O   PRO B  65 " (cutoff:3.500A)
      removed outlier: 3.520A  pdb=" N   ILE B  83 " --> pdb=" O   PHE B  79 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 97 through 119
      removed outlier: 3.923A  pdb=" N   TRP B 101 " --> pdb=" O   HIS B  97 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 122 through 134
    Processing helix  chain 'B' and resid 135 through 138
    Processing helix  chain 'B' and resid 160 through 165
      removed outlier: 3.603A  pdb=" N   HIS B 164 " --> pdb=" O   ARG B 160 " (cutoff:3.500A)
      removed outlier: 4.031A  pdb=" N   PHE B 165 " --> pdb=" O   ILE B 161 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'B' and resid 160 through 165'
    Processing helix  chain 'B' and resid 166 through 184
      removed outlier: 3.651A  pdb=" N   LEU B 182 " --> pdb=" O   MET B 178 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 185 through 203
      removed outlier: 4.329A  pdb=" N   THR B 191 " --> pdb=" O   GLY B 187 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 204 through 206
      No H-bonds generated for 'chain 'B' and resid 204 through 206'
    Processing helix  chain 'B' and resid 213 through 217
    Processing helix  chain 'B' and resid 224 through 242
      removed outlier: 3.685A  pdb=" N   MET B 242 " --> pdb=" O   ARG B 238 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 255 through 267
      removed outlier: 4.251A  pdb=" N   PHE B 267 " --> pdb=" O   ALA B 263 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 283 through 311
      removed outlier: 3.560A  pdb=" N   LYS B 308 " --> pdb=" O   THR B 304 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 317 through 344
      removed outlier: 4.246A  pdb=" N   ARG B 323 " --> pdb=" O   LEU B 319 " (cutoff:3.500A)
      removed outlier: 3.641A  pdb=" N   ALA B 332 " --> pdb=" O   GLY B 328 " (cutoff:3.500A)
      Proline residue:  B 333  - end of helix
      removed outlier: 3.650A  pdb=" N   ARG B 336 " --> pdb=" O   ALA B 332 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 351 through 372
      removed outlier: 3.949A  pdb=" N   ALA B 365 " --> pdb=" O   GLY B 361 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 381 through 408
      removed outlier: 4.230A  pdb=" N   LEU B 388 " --> pdb=" O   VAL B 384 " (cutoff:3.500A)
      removed outlier: 3.780A  pdb=" N   LEU B 399 " --> pdb=" O   THR B 395 " (cutoff:3.500A)
      removed outlier: 3.856A  pdb=" N   TYR B 405 " --> pdb=" O   GLY B 401 " (cutoff:3.500A)

    414 hydrogen bonds defined for protein.
    1218 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: 1.84

  Time building geometry restraints manager: 2.74 seconds

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

  Histogram of bond lengths:
        1.20 -     1.32: 1028
        1.32 -     1.44: 2201
        1.44 -     1.57: 3953
        1.57 -     1.69: 32
        1.69 -     1.81: 62
  Bond restraints: 7276
  Sorted by residual:
  bond pdb=" CG1 ILE B 192 "
       pdb=" CD1 ILE B 192 "
    ideal  model  delta    sigma   weight residual
    1.513  1.467  0.046 3.90e-02 6.57e+02 1.37e+00
  bond pdb=" CA  ALA A 332 "
       pdb=" C   ALA A 332 "
    ideal  model  delta    sigma   weight residual
    1.521  1.533 -0.012 1.11e-02 8.12e+03 1.08e+00
  bond pdb=" CG1 ILE B 330 "
       pdb=" CD1 ILE B 330 "
    ideal  model  delta    sigma   weight residual
    1.513  1.472  0.041 3.90e-02 6.57e+02 1.08e+00
  bond pdb=" CG  LEU A  53 "
       pdb=" CD2 LEU A  53 "
    ideal  model  delta    sigma   weight residual
    1.521  1.487  0.034 3.30e-02 9.18e+02 1.06e+00
  bond pdb=" C   GLY A 328 "
       pdb=" O   GLY A 328 "
    ideal  model  delta    sigma   weight residual
    1.234  1.246 -0.012 1.19e-02 7.06e+03 9.48e-01
  ... (remaining 7271 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     1.98: 9621
        1.98 -     3.97: 129
        3.97 -     5.95: 22
        5.95 -     7.93: 8
        7.93 -     9.92: 2
  Bond angle restraints: 9782
  Sorted by residual:
  angle pdb=" N   ILE A 381 "
        pdb=" CA  ILE A 381 "
        pdb=" C   ILE A 381 "
      ideal   model   delta    sigma   weight residual
     113.07  105.96    7.11 1.36e+00 5.41e-01 2.73e+01
  angle pdb=" C   LEU B 386 "
        pdb=" N   TRP B 387 "
        pdb=" CA  TRP B 387 "
      ideal   model   delta    sigma   weight residual
     121.58  111.66    9.92 1.95e+00 2.63e-01 2.59e+01
  angle pdb=" C   LEU A 386 "
        pdb=" N   TRP A 387 "
        pdb=" CA  TRP A 387 "
      ideal   model   delta    sigma   weight residual
     121.14  113.01    8.13 1.75e+00 3.27e-01 2.16e+01
  angle pdb=" N   ILE B 381 "
        pdb=" CA  ILE B 381 "
        pdb=" C   ILE B 381 "
      ideal   model   delta    sigma   weight residual
     112.98  107.20    5.78 1.25e+00 6.40e-01 2.14e+01
  angle pdb=" N   TRP B 387 "
        pdb=" CA  TRP B 387 "
        pdb=" CB  TRP B 387 "
      ideal   model   delta    sigma   weight residual
     110.41  117.34   -6.93 1.68e+00 3.54e-01 1.70e+01
  ... (remaining 9777 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    35.66: 3986
       35.66 -    71.33: 260
       71.33 -   106.99: 49
      106.99 -   142.66: 14
      142.66 -   178.32: 17
  Dihedral angle restraints: 4326
    sinusoidal: 2108
      harmonic: 2218
  Sorted by residual:
  dihedral pdb=" C7  T7X B 501 "
           pdb=" O13 T7X B 501 "
           pdb=" P1  T7X B 501 "
           pdb=" O11 T7X B 501 "
      ideal   model   delta sinusoidal    sigma   weight residual
     -41.94  136.38 -178.32     1      3.00e+01 1.11e-03 2.13e+01
  dihedral pdb=" C7  T7X B 501 "
           pdb=" O13 T7X B 501 "
           pdb=" P1  T7X B 501 "
           pdb=" O12 T7X B 501 "
      ideal   model   delta sinusoidal    sigma   weight residual
      91.36  -92.00 -176.64     1      3.00e+01 1.11e-03 2.13e+01
  dihedral pdb=" N1  LBN A 511 "
           pdb=" C6  LBN A 511 "
           pdb=" C9  LBN A 511 "
           pdb=" O2  LBN A 511 "
      ideal   model   delta sinusoidal    sigma   weight residual
      71.48 -104.18  175.66     1      3.00e+01 1.11e-03 2.13e+01
  ... (remaining 4323 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.045: 737
       0.045 -    0.090: 225
       0.090 -    0.135: 34
       0.135 -    0.181: 4
       0.181 -    0.226: 2
  Chirality restraints: 1002
  Sorted by residual:
  chirality pdb=" C1  T7X B 501 "
            pdb=" C2  T7X B 501 "
            pdb=" C6  T7X B 501 "
            pdb=" O1  T7X B 501 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.42   -2.19   -0.23 2.00e-01 2.50e+01 1.27e+00
  chirality pdb=" C1  T7X A 510 "
            pdb=" C2  T7X A 510 "
            pdb=" C6  T7X A 510 "
            pdb=" O1  T7X A 510 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.42   -2.23   -0.19 2.00e-01 2.50e+01 9.24e-01
  chirality pdb=" CA  ILE A 381 "
            pdb=" N   ILE A 381 "
            pdb=" C   ILE A 381 "
            pdb=" CB  ILE A 381 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.43    2.58   -0.15 2.00e-01 2.50e+01 5.37e-01
  ... (remaining 999 not shown)

  Planarity restraints: 1126
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CB  TRP B 387 "    0.023 2.00e-02 2.50e+03   2.82e-02 1.98e+01
        pdb=" CG  TRP B 387 "   -0.072 2.00e-02 2.50e+03
        pdb=" CD1 TRP B 387 "    0.044 2.00e-02 2.50e+03
        pdb=" CD2 TRP B 387 "    0.001 2.00e-02 2.50e+03
        pdb=" NE1 TRP B 387 "   -0.006 2.00e-02 2.50e+03
        pdb=" CE2 TRP B 387 "   -0.002 2.00e-02 2.50e+03
        pdb=" CE3 TRP B 387 "    0.002 2.00e-02 2.50e+03
        pdb=" CZ2 TRP B 387 "   -0.003 2.00e-02 2.50e+03
        pdb=" CZ3 TRP B 387 "    0.013 2.00e-02 2.50e+03
        pdb=" CH2 TRP B 387 "    0.001 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CB  TRP A 387 "   -0.024 2.00e-02 2.50e+03   2.76e-02 1.91e+01
        pdb=" CG  TRP A 387 "    0.072 2.00e-02 2.50e+03
        pdb=" CD1 TRP A 387 "   -0.041 2.00e-02 2.50e+03
        pdb=" CD2 TRP A 387 "   -0.001 2.00e-02 2.50e+03
        pdb=" NE1 TRP A 387 "    0.004 2.00e-02 2.50e+03
        pdb=" CE2 TRP A 387 "    0.002 2.00e-02 2.50e+03
        pdb=" CE3 TRP A 387 "   -0.003 2.00e-02 2.50e+03
        pdb=" CZ2 TRP A 387 "    0.003 2.00e-02 2.50e+03
        pdb=" CZ3 TRP A 387 "   -0.012 2.00e-02 2.50e+03
        pdb=" CH2 TRP A 387 "    0.000 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CA  ARG B 184 "   -0.009 2.00e-02 2.50e+03   1.87e-02 3.51e+00
        pdb=" C   ARG B 184 "    0.032 2.00e-02 2.50e+03
        pdb=" O   ARG B 184 "   -0.013 2.00e-02 2.50e+03
        pdb=" N   SER B 185 "   -0.011 2.00e-02 2.50e+03
  ... (remaining 1123 not shown)

  Histogram of nonbonded interaction distances:
        2.18 -     2.72: 282
        2.72 -     3.27: 7096
        3.27 -     3.81: 11696
        3.81 -     4.36: 14283
        4.36 -     4.90: 24352
  Nonbonded interactions: 57709
  Sorted by model distance:
  nonbonded pdb=" O   LEU B 265 "
            pdb=" OG1 THR B 268 "
     model   vdw
     2.176 3.040
  nonbonded pdb=" OH  TYR A 291 "
            pdb=" O   LEU A 388 "
     model   vdw
     2.202 3.040
  nonbonded pdb=" OH  TYR B 291 "
            pdb=" O   LEU B 388 "
     model   vdw
     2.230 3.040
  nonbonded pdb=" OE1 GLU B 200 "
            pdb=" NE2 GLN B 217 "
     model   vdw
     2.240 3.120
  nonbonded pdb=" O   TYR B  55 "
            pdb=" OG1 THR B  59 "
     model   vdw
     2.263 3.040
  ... (remaining 57704 not shown)

  NOTE: a complete listing of the restraints can be obtained by requesting
        output of .geo file.
Find NCS groups from input model
Time spend for trying shortcut: 0.00
Found NCS groups:
ncs_group {
  reference = (chain 'A' and (resid 14 through 408 or resid 502 or resid 504 or resid 508 thro \ 
ugh 509))
  selection = (chain 'B' and (resid 14 through 408 or resid 502 or (resid 504 and (name C1 or  \ 
name C12 or name C15 or name C18 or name C2 or name C25 or name C26 or name C27  \ 
or name C28 or name C29 or name C3 or name C30 or name C34 or name C35 or name C \ 
36 or name C37 or name C38 or name C39 or name C40 or name C41 or name C6 or nam \ 
e C9 or name N1 or name O1 or name O2 or name O3 or name O4 or name O5 or name O \ 
6 or name O7 or name O8 or name P1 )) or (resid 508 and (name C1 or name C10 or  \ 
name C12 or name C13 or name C15 or name C16 or name C18 or name C19 or name C2  \ 
or name C21 or name C25 or name C26 or name C27 or name C28 or name C29 or name  \ 
C3 or name C30 or name C31 or name C32 or name C33 or name C34 or name C35 or na \ 
me C36 or name C37 or name C4 or name C6 or name C7 or name C9 or name N1 or nam \ 
e O1 or name O2 or name O3 or name O4 or name O5 or name O6 or name O7 or name O \ 
8 or name P1 )) or resid 509))
}

Set up NCS constraints
  No NCS constraints will be used in refinement.
Set refine NCS operators
Adjust number of macro_cycles
  Number of macro_cycles: 10
Reset NCS operators
Extract rigid body selections
Check and reset occupancies
  Occupancies: min=1.00 max=1.00 mean=1.00
Load rotamer database and sin/cos tables
Set ADP refinement strategy
  ADPs will be refined as individual isotropic
Make a string to write initial .geo file
Internal consistency checks
Time:
  Set random seed:                         0.000
  Set model cs if undefined:               0.000
  Decide on map wrapping:                  0.000
  Normalize map: mean=0, sd=1:             1.210
  Set stop_for_unknowns flag:              0.000
  Assert model is a single copy model:     0.000
  Assert all atoms have isotropic ADPs:    0.000
  Construct map_model_manager:             0.010
  Extract box with map and model:          0.340
  Check model and map are aligned:         0.060
  Set scattering table:                    0.080
  Process input model:                     21.100
  Find NCS groups from input model:        0.300
  Set up NCS constraints:                  0.020
  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:             0.010
  Load rotamer database and sin/cos tables:2.880
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   26.010
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7746
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      :  0.005   0.046   7283  Z= 0.200
  Angle     :  0.619   9.915   9782  Z= 0.323
  Chirality :  0.042   0.226   1002
  Planarity :  0.004   0.035   1126
  Dihedral  : 26.742 178.320   2890
  Min Nonbonded Distance : 2.176

Molprobity Statistics.
  All-atom Clashscore : 11.57
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.02 %
    Favored  : 95.98 %
  Rotamer:
    Outliers :  0.29 %
    Allowed  : 22.27 %
    Favored  : 77.43 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 8.33 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.73 (0.31), residues: 746
  helix:  0.74 (0.22), residues: 530
  sheet:  None (None), residues: 0
  loop :  0.14 (0.45), residues: 216

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.072   0.003   TRP B 387 
 HIS   0.004   0.001   HIS A 317 
 PHE   0.022   0.002   PHE A  79 
 TYR   0.020   0.001   TYR A 274 
 ARG   0.005   0.000   ARG B 276 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.20224 (  414)
  hydrogen bonds       : angle       7.28278 ( 1218)
  covalent geometry    : bond        0.00485 ( 7276)
  covalent geometry    : angle       0.61864 ( 9782)
  Misc. bond           : bond        0.00071 (    7)

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

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

  1492 Ramachandran restraints generated.
    746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1492 Ramachandran restraints generated.
    746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  107 residues out of total 678 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 2
    poor density    : 105
  time to evaluate  : 0.770 
Fit side-chains
   revert: symmetry clash
REVERT: A   31 ASP cc_start: 0.8411 (t0) cc_final: 0.7857 (t0)
  outliers start: 2
  outliers final: 1
  residues processed: 106
  average time/residue: 0.2106
  time to fit residues: 29.4907
Evaluate side-chains
  102 residues out of total 678 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 1
    poor density    : 101
  time to evaluate  : 0.715 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  298 GLN
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 74
   random chunks:
   chunk 62 optimal weight:    5.9990
   chunk 56 optimal weight:    5.9990
   chunk 31 optimal weight:    3.9990
   chunk 19 optimal weight:    0.9980
   chunk 37 optimal weight:    1.9990
   chunk 29 optimal weight:    0.6980
   chunk 58 optimal weight:    0.0570
   chunk 22 optimal weight:    0.9990
   chunk 35 optimal weight:    0.8980
   chunk 43 optimal weight:    0.9980
   chunk 67 optimal weight:    0.9990
   overall best weight:    0.7298

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

Flipped N/Q/H residues before XYZ refinement:
A 298 GLN
A 309 HIS
** A 317 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
B 309 HIS

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3836 r_free = 0.3836 target = 0.166125 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 45)----------------|
| r_work = 0.3428 r_free = 0.3428 target = 0.128951 restraints weight = 7611.687|
|-----------------------------------------------------------------------------|
r_work (start): 0.3281 rms_B_bonded: 1.88
r_work: 0.3100 rms_B_bonded: 3.08 restraints_weight: 0.5000
r_work: 0.2949 rms_B_bonded: 4.81 restraints_weight: 0.2500
r_work (final): 0.2949
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7698
moved from start:          0.1218

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.034   7283  Z= 0.134
  Angle     :  0.574   7.815   9782  Z= 0.282
  Chirality :  0.040   0.248   1002
  Planarity :  0.004   0.030   1126
  Dihedral  : 25.034 174.467   1483
  Min Nonbonded Distance : 2.454

Molprobity Statistics.
  All-atom Clashscore : 9.83
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.95 %
    Favored  : 97.05 %
  Rotamer:
    Outliers :  3.98 %
    Allowed  : 19.76 %
    Favored  : 76.25 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 8.33 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  2.02 (0.31), residues: 746
  helix:  1.81 (0.22), residues: 536
  sheet:  None (None), residues: 0
  loop :  0.22 (0.45), residues: 210

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.057   0.002   TRP B 387 
 HIS   0.002   0.001   HIS B 309 
 PHE   0.020   0.001   PHE A  79 
 TYR   0.008   0.001   TYR A 274 
 ARG   0.004   0.000   ARG B 276 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.04340 (  414)
  hydrogen bonds       : angle       4.44334 ( 1218)
  covalent geometry    : bond        0.00307 ( 7276)
  covalent geometry    : angle       0.57419 ( 9782)
  Misc. bond           : bond        0.00039 (    7)

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

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

  1492 Ramachandran restraints generated.
    746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1492 Ramachandran restraints generated.
    746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  136 residues out of total 678 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 27
    poor density    : 109
  time to evaluate  : 0.702 
Fit side-chains
   revert: symmetry clash
REVERT: A   31 ASP cc_start: 0.8612 (t0) cc_final: 0.8135 (t0)
REVERT: A  134 ASP cc_start: 0.8203 (t0) cc_final: 0.7917 (t0)
REVERT: A  184 ARG cc_start: 0.8706 (tpt170) cc_final: 0.8241 (tpp-160)
REVERT: A  276 ARG cc_start: 0.7872 (mmt180) cc_final: 0.7641 (mmt180)
REVERT: A  399 LEU cc_start: 0.7527 (OUTLIER) cc_final: 0.6877 (mp)
REVERT: B   31 ASP cc_start: 0.8762 (t0) cc_final: 0.8481 (t0)
REVERT: B  134 ASP cc_start: 0.8094 (t0) cc_final: 0.7731 (t0)
REVERT: B  184 ARG cc_start: 0.8794 (tpt-90) cc_final: 0.8193 (ttt90)
  outliers start: 27
  outliers final: 17
  residues processed: 124
  average time/residue: 0.2005
  time to fit residues: 33.2079
Evaluate side-chains
  115 residues out of total 678 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 18
    poor density    : 97
  time to evaluate  : 0.688 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   83 ILE
Chi-restraints excluded: chain A residue   85 VAL
Chi-restraints excluded: chain A residue  195 THR
Chi-restraints excluded: chain A residue  275 VAL
Chi-restraints excluded: chain A residue  282 SER
Chi-restraints excluded: chain A residue  387 TRP
Chi-restraints excluded: chain A residue  395 THR
Chi-restraints excluded: chain A residue  399 LEU
Chi-restraints excluded: chain B residue   20 HIS
Chi-restraints excluded: chain B residue   64 VAL
Chi-restraints excluded: chain B residue  265 LEU
Chi-restraints excluded: chain B residue  298 GLN
Chi-restraints excluded: chain B residue  306 PHE
Chi-restraints excluded: chain B residue  367 VAL
Chi-restraints excluded: chain B residue  381 ILE
Chi-restraints excluded: chain B residue  387 TRP
Chi-restraints excluded: chain B residue  395 THR
Chi-restraints excluded: chain B residue  399 LEU
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 74
   random chunks:
   chunk 47 optimal weight:    0.6980
   chunk 15 optimal weight:    0.9980
   chunk 72 optimal weight:    0.9990
   chunk 67 optimal weight:    2.9990
   chunk 58 optimal weight:    2.9990
   chunk 42 optimal weight:    2.9990
   chunk 21 optimal weight:    4.9990
   chunk 10 optimal weight:    0.6980
   chunk 18 optimal weight:    0.9990
   chunk 40 optimal weight:    0.6980
   chunk 30 optimal weight:    1.9990
   overall best weight:    0.8182

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

Flipped N/Q/H residues before XYZ refinement:
A 309 HIS
** A 317 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
B 309 HIS
** B 353 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 = 0.3749 r_free = 0.3749 target = 0.158964 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 44)----------------|
| r_work = 0.3317 r_free = 0.3317 target = 0.120343 restraints weight = 7755.485|
|-----------------------------------------------------------------------------|
r_work (start): 0.3264 rms_B_bonded: 1.93
r_work: 0.3083 rms_B_bonded: 3.15 restraints_weight: 0.5000
r_work: 0.2930 rms_B_bonded: 4.93 restraints_weight: 0.2500
r_work (final): 0.2930
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7653
moved from start:          0.1471

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.056   7283  Z= 0.136
  Angle     :  0.539   7.006   9782  Z= 0.267
  Chirality :  0.040   0.221   1002
  Planarity :  0.003   0.026   1126
  Dihedral  : 23.100 171.615   1480
  Min Nonbonded Distance : 2.514

Molprobity Statistics.
  All-atom Clashscore : 9.76
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.82 %
    Favored  : 97.18 %
  Rotamer:
    Outliers :  4.13 %
    Allowed  : 20.06 %
    Favored  : 75.81 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 8.33 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  2.41 (0.31), residues: 746
  helix:  2.14 (0.22), residues: 538
  sheet:  None (None), residues: 0
  loop :  0.21 (0.45), residues: 208

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.058   0.002   TRP B 387 
 HIS   0.003   0.001   HIS A  20 
 PHE   0.016   0.001   PHE A  79 
 TYR   0.009   0.001   TYR A 245 
 ARG   0.005   0.000   ARG B 276 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.04151 (  414)
  hydrogen bonds       : angle       4.20257 ( 1218)
  covalent geometry    : bond        0.00322 ( 7276)
  covalent geometry    : angle       0.53883 ( 9782)
  Misc. bond           : bond        0.00031 (    7)

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

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

  1492 Ramachandran restraints generated.
    746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1492 Ramachandran restraints generated.
    746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  127 residues out of total 678 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 28
    poor density    : 99
  time to evaluate  : 0.747 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   17 TYR cc_start: 0.7244 (OUTLIER) cc_final: 0.4814 (m-10)
REVERT: A   31 ASP cc_start: 0.8510 (t0) cc_final: 0.7958 (t0)
REVERT: A  134 ASP cc_start: 0.8126 (t0) cc_final: 0.7750 (t0)
REVERT: A  184 ARG cc_start: 0.8705 (tpt170) cc_final: 0.8269 (tpp-160)
REVERT: A  242 MET cc_start: 0.8149 (mtt) cc_final: 0.7929 (mtp)
REVERT: A  276 ARG cc_start: 0.7812 (mmt180) cc_final: 0.7534 (mmt180)
REVERT: A  399 LEU cc_start: 0.7501 (OUTLIER) cc_final: 0.6887 (mp)
REVERT: B   31 ASP cc_start: 0.8677 (t0) cc_final: 0.8307 (t0)
REVERT: B  134 ASP cc_start: 0.8035 (t0) cc_final: 0.7609 (t0)
REVERT: B  184 ARG cc_start: 0.8777 (tpt-90) cc_final: 0.8299 (ttt90)
REVERT: B  278 PHE cc_start: 0.8590 (m-80) cc_final: 0.7966 (m-80)
  outliers start: 28
  outliers final: 19
  residues processed: 115
  average time/residue: 0.1990
  time to fit residues: 30.4825
Evaluate side-chains
  120 residues out of total 678 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 21
    poor density    : 99
  time to evaluate  : 0.740 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   17 TYR
Chi-restraints excluded: chain A residue   83 ILE
Chi-restraints excluded: chain A residue   85 VAL
Chi-restraints excluded: chain A residue  195 THR
Chi-restraints excluded: chain A residue  275 VAL
Chi-restraints excluded: chain A residue  282 SER
Chi-restraints excluded: chain A residue  298 GLN
Chi-restraints excluded: chain A residue  309 HIS
Chi-restraints excluded: chain A residue  387 TRP
Chi-restraints excluded: chain A residue  395 THR
Chi-restraints excluded: chain A residue  399 LEU
Chi-restraints excluded: chain B residue   20 HIS
Chi-restraints excluded: chain B residue   64 VAL
Chi-restraints excluded: chain B residue   83 ILE
Chi-restraints excluded: chain B residue  181 LEU
Chi-restraints excluded: chain B residue  235 VAL
Chi-restraints excluded: chain B residue  298 GLN
Chi-restraints excluded: chain B residue  344 ASP
Chi-restraints excluded: chain B residue  381 ILE
Chi-restraints excluded: chain B residue  395 THR
Chi-restraints excluded: chain B residue  399 LEU
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 74
   random chunks:
   chunk 41 optimal weight:    2.9990
   chunk 60 optimal weight:    1.9990
   chunk 38 optimal weight:    2.9990
   chunk 15 optimal weight:    0.9980
   chunk 24 optimal weight:    2.9990
   chunk 14 optimal weight:    0.8980
   chunk 69 optimal weight:    0.7980
   chunk 31 optimal weight:    0.9980
   chunk 53 optimal weight:    3.9990
   chunk 0 optimal weight:    4.9990
   chunk 30 optimal weight:    0.5980
   overall best weight:    0.8580

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

Flipped N/Q/H residues before XYZ refinement:
A 164 HIS
** A 309 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** A 317 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
B 309 HIS
** B 353 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 = 0.3778 r_free = 0.3778 target = 0.161184 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 43)----------------|
| r_work = 0.3355 r_free = 0.3355 target = 0.123042 restraints weight = 7777.861|
|-----------------------------------------------------------------------------|
r_work (start): 0.3289 rms_B_bonded: 1.94
r_work: 0.3107 rms_B_bonded: 3.15 restraints_weight: 0.5000
r_work: 0.2952 rms_B_bonded: 4.95 restraints_weight: 0.2500
r_work (final): 0.2952
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7678
moved from start:          0.1635

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.039   7283  Z= 0.135
  Angle     :  0.552  13.834   9782  Z= 0.264
  Chirality :  0.040   0.200   1002
  Planarity :  0.003   0.025   1126
  Dihedral  : 22.604 170.092   1480
  Min Nonbonded Distance : 2.522

Molprobity Statistics.
  All-atom Clashscore : 9.76
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.82 %
    Favored  : 97.18 %
  Rotamer:
    Outliers :  4.57 %
    Allowed  : 19.91 %
    Favored  : 75.52 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 8.33 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  2.54 (0.31), residues: 746
  helix:  2.27 (0.22), residues: 538
  sheet:  None (None), residues: 0
  loop :  0.19 (0.45), residues: 208

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.054   0.002   TRP A 387 
 HIS   0.007   0.001   HIS A 309 
 PHE   0.018   0.001   PHE B 173 
 TYR   0.009   0.001   TYR A 245 
 ARG   0.003   0.000   ARG B 102 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03998 (  414)
  hydrogen bonds       : angle       4.10234 ( 1218)
  covalent geometry    : bond        0.00320 ( 7276)
  covalent geometry    : angle       0.55237 ( 9782)
  Misc. bond           : bond        0.00033 (    7)

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

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

  1492 Ramachandran restraints generated.
    746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1492 Ramachandran restraints generated.
    746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  132 residues out of total 678 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 31
    poor density    : 101
  time to evaluate  : 0.705 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   17 TYR cc_start: 0.7241 (OUTLIER) cc_final: 0.4822 (m-10)
REVERT: A   31 ASP cc_start: 0.8566 (t0) cc_final: 0.7985 (t0)
REVERT: A  134 ASP cc_start: 0.8126 (t0) cc_final: 0.7779 (t0)
REVERT: A  184 ARG cc_start: 0.8692 (tpt170) cc_final: 0.8297 (tpp-160)
REVERT: A  242 MET cc_start: 0.8109 (mtt) cc_final: 0.7880 (mtp)
REVERT: A  276 ARG cc_start: 0.7799 (mmt180) cc_final: 0.7468 (mpt180)
REVERT: A  308 LYS cc_start: 0.7112 (tttp) cc_final: 0.6868 (ttpp)
REVERT: A  399 LEU cc_start: 0.7538 (OUTLIER) cc_final: 0.6959 (mp)
REVERT: B   17 TYR cc_start: 0.7463 (OUTLIER) cc_final: 0.5053 (m-10)
REVERT: B   31 ASP cc_start: 0.8626 (t0) cc_final: 0.8213 (t0)
REVERT: B  134 ASP cc_start: 0.8028 (t0) cc_final: 0.7622 (t0)
REVERT: B  184 ARG cc_start: 0.8760 (tpt-90) cc_final: 0.8270 (ttt90)
REVERT: B  215 TRP cc_start: 0.6729 (p-90) cc_final: 0.6046 (p-90)
REVERT: B  266 GLN cc_start: 0.7992 (OUTLIER) cc_final: 0.7047 (tp40)
REVERT: B  278 PHE cc_start: 0.8569 (m-80) cc_final: 0.7939 (m-80)
  outliers start: 31
  outliers final: 25
  residues processed: 118
  average time/residue: 0.2046
  time to fit residues: 32.0509
Evaluate side-chains
  129 residues out of total 678 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 29
    poor density    : 100
  time to evaluate  : 0.696 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   14 ASP
Chi-restraints excluded: chain A residue   17 TYR
Chi-restraints excluded: chain A residue   64 VAL
Chi-restraints excluded: chain A residue   83 ILE
Chi-restraints excluded: chain A residue   85 VAL
Chi-restraints excluded: chain A residue  185 SER
Chi-restraints excluded: chain A residue  195 THR
Chi-restraints excluded: chain A residue  235 VAL
Chi-restraints excluded: chain A residue  275 VAL
Chi-restraints excluded: chain A residue  279 ASP
Chi-restraints excluded: chain A residue  282 SER
Chi-restraints excluded: chain A residue  298 GLN
Chi-restraints excluded: chain A residue  327 ILE
Chi-restraints excluded: chain A residue  381 ILE
Chi-restraints excluded: chain A residue  387 TRP
Chi-restraints excluded: chain A residue  395 THR
Chi-restraints excluded: chain A residue  399 LEU
Chi-restraints excluded: chain B residue   17 TYR
Chi-restraints excluded: chain B residue   20 HIS
Chi-restraints excluded: chain B residue  130 MET
Chi-restraints excluded: chain B residue  181 LEU
Chi-restraints excluded: chain B residue  235 VAL
Chi-restraints excluded: chain B residue  266 GLN
Chi-restraints excluded: chain B residue  298 GLN
Chi-restraints excluded: chain B residue  344 ASP
Chi-restraints excluded: chain B residue  381 ILE
Chi-restraints excluded: chain B residue  387 TRP
Chi-restraints excluded: chain B residue  395 THR
Chi-restraints excluded: chain B residue  399 LEU
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 74
   random chunks:
   chunk 20 optimal weight:    3.9990
   chunk 27 optimal weight:    3.9990
   chunk 54 optimal weight:    0.5980
   chunk 71 optimal weight:    4.9990
   chunk 21 optimal weight:    3.9990
   chunk 25 optimal weight:    3.9990
   chunk 60 optimal weight:    1.9990
   chunk 11 optimal weight:    1.9990
   chunk 43 optimal weight:    0.5980
   chunk 31 optimal weight:    0.6980
   chunk 58 optimal weight:    1.9990
   overall best weight:    1.1784

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

Flipped N/Q/H residues before XYZ refinement:
A 309 HIS
** A 317 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
B 309 HIS
** B 353 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 = 0.3775 r_free = 0.3775 target = 0.160348 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 45)----------------|
| r_work = 0.3349 r_free = 0.3349 target = 0.122405 restraints weight = 7679.481|
|-----------------------------------------------------------------------------|
r_work (start): 0.3265 rms_B_bonded: 1.91
r_work: 0.3088 rms_B_bonded: 3.09 restraints_weight: 0.5000
r_work: 0.2936 rms_B_bonded: 4.84 restraints_weight: 0.2500
r_work (final): 0.2936
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7716
moved from start:          0.1664

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.037   7283  Z= 0.164
  Angle     :  0.570  12.644   9782  Z= 0.274
  Chirality :  0.040   0.206   1002
  Planarity :  0.003   0.025   1126
  Dihedral  : 22.317 167.464   1480
  Min Nonbonded Distance : 2.543

Molprobity Statistics.
  All-atom Clashscore : 11.02
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.95 %
    Favored  : 97.05 %
  Rotamer:
    Outliers :  6.05 %
    Allowed  : 19.03 %
    Favored  : 74.93 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 8.33 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  2.54 (0.31), residues: 746
  helix:  2.25 (0.22), residues: 538
  sheet:  None (None), residues: 0
  loop :  0.22 (0.45), residues: 208

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.054   0.002   TRP A 387 
 HIS   0.003   0.001   HIS A  20 
 PHE   0.021   0.001   PHE A  79 
 TYR   0.011   0.001   TYR A 245 
 ARG   0.004   0.000   ARG B 102 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.04224 (  414)
  hydrogen bonds       : angle       4.13615 ( 1218)
  covalent geometry    : bond        0.00399 ( 7276)
  covalent geometry    : angle       0.56996 ( 9782)
  Misc. bond           : bond        0.00035 (    7)

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

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

  1492 Ramachandran restraints generated.
    746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1492 Ramachandran restraints generated.
    746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  141 residues out of total 678 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 41
    poor density    : 100
  time to evaluate  : 0.776 
Fit side-chains
   revert: symmetry clash
REVERT: A   17 TYR cc_start: 0.7279 (OUTLIER) cc_final: 0.4844 (m-10)
REVERT: A   31 ASP cc_start: 0.8566 (t0) cc_final: 0.7948 (t0)
REVERT: A  134 ASP cc_start: 0.8205 (t0) cc_final: 0.7811 (t0)
REVERT: A  184 ARG cc_start: 0.8751 (tpt170) cc_final: 0.8330 (tpp-160)
REVERT: A  242 MET cc_start: 0.8082 (mtt) cc_final: 0.7849 (mtp)
REVERT: A  266 GLN cc_start: 0.7487 (OUTLIER) cc_final: 0.6546 (tt0)
REVERT: A  276 ARG cc_start: 0.7787 (mmt180) cc_final: 0.7486 (mpt180)
REVERT: A  399 LEU cc_start: 0.7534 (OUTLIER) cc_final: 0.6957 (mp)
REVERT: B   17 TYR cc_start: 0.7482 (OUTLIER) cc_final: 0.5113 (m-10)
REVERT: B   31 ASP cc_start: 0.8649 (t0) cc_final: 0.8188 (t0)
REVERT: B  134 ASP cc_start: 0.8090 (t0) cc_final: 0.7645 (t0)
REVERT: B  215 TRP cc_start: 0.6784 (p-90) cc_final: 0.6004 (p-90)
REVERT: B  266 GLN cc_start: 0.7985 (OUTLIER) cc_final: 0.6762 (tp40)
REVERT: B  298 GLN cc_start: 0.8424 (OUTLIER) cc_final: 0.7206 (mt0)
REVERT: B  399 LEU cc_start: 0.7342 (OUTLIER) cc_final: 0.6890 (mp)
  outliers start: 41
  outliers final: 29
  residues processed: 125
  average time/residue: 0.1988
  time to fit residues: 33.2767
Evaluate side-chains
  134 residues out of total 678 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 36
    poor density    : 98
  time to evaluate  : 0.762 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   14 ASP
Chi-restraints excluded: chain A residue   17 TYR
Chi-restraints excluded: chain A residue   64 VAL
Chi-restraints excluded: chain A residue   83 ILE
Chi-restraints excluded: chain A residue   85 VAL
Chi-restraints excluded: chain A residue  185 SER
Chi-restraints excluded: chain A residue  195 THR
Chi-restraints excluded: chain A residue  235 VAL
Chi-restraints excluded: chain A residue  265 LEU
Chi-restraints excluded: chain A residue  266 GLN
Chi-restraints excluded: chain A residue  275 VAL
Chi-restraints excluded: chain A residue  279 ASP
Chi-restraints excluded: chain A residue  282 SER
Chi-restraints excluded: chain A residue  298 GLN
Chi-restraints excluded: chain A residue  309 HIS
Chi-restraints excluded: chain A residue  327 ILE
Chi-restraints excluded: chain A residue  334 THR
Chi-restraints excluded: chain A residue  381 ILE
Chi-restraints excluded: chain A residue  387 TRP
Chi-restraints excluded: chain A residue  395 THR
Chi-restraints excluded: chain A residue  399 LEU
Chi-restraints excluded: chain B residue   17 TYR
Chi-restraints excluded: chain B residue   20 HIS
Chi-restraints excluded: chain B residue   64 VAL
Chi-restraints excluded: chain B residue   83 ILE
Chi-restraints excluded: chain B residue   85 VAL
Chi-restraints excluded: chain B residue  130 MET
Chi-restraints excluded: chain B residue  218 VAL
Chi-restraints excluded: chain B residue  235 VAL
Chi-restraints excluded: chain B residue  266 GLN
Chi-restraints excluded: chain B residue  298 GLN
Chi-restraints excluded: chain B residue  306 PHE
Chi-restraints excluded: chain B residue  381 ILE
Chi-restraints excluded: chain B residue  387 TRP
Chi-restraints excluded: chain B residue  395 THR
Chi-restraints excluded: chain B residue  399 LEU
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 74
   random chunks:
   chunk 33 optimal weight:    1.9990
   chunk 12 optimal weight:    0.9990
   chunk 49 optimal weight:    5.9990
   chunk 52 optimal weight:    0.5980
   chunk 27 optimal weight:    2.9990
   chunk 65 optimal weight:    0.8980
   chunk 16 optimal weight:    0.9980
   chunk 2 optimal weight:    0.8980
   chunk 69 optimal weight:    0.8980
   chunk 20 optimal weight:    4.9990
   chunk 38 optimal weight:    1.9990
   overall best weight:    0.8580

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

Flipped N/Q/H residues before XYZ refinement:
A 309 HIS
** A 317 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
B 309 HIS
** B 353 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 = 0.3847 r_free = 0.3847 target = 0.167000 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 45)----------------|
| r_work = 0.3435 r_free = 0.3435 target = 0.129781 restraints weight = 7666.609|
|-----------------------------------------------------------------------------|
r_work (start): 0.3280 rms_B_bonded: 1.88
r_work: 0.3106 rms_B_bonded: 3.02 restraints_weight: 0.5000
r_work: 0.2955 rms_B_bonded: 4.75 restraints_weight: 0.2500
r_work (final): 0.2955
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7672
moved from start:          0.1797

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.031   7283  Z= 0.135
  Angle     :  0.550  12.449   9782  Z= 0.266
  Chirality :  0.040   0.202   1002
  Planarity :  0.003   0.025   1126
  Dihedral  : 21.964 166.946   1480
  Min Nonbonded Distance : 2.546

Molprobity Statistics.
  All-atom Clashscore : 10.60
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.68 %
    Favored  : 97.32 %
  Rotamer:
    Outliers :  6.78 %
    Allowed  : 18.88 %
    Favored  : 74.34 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 8.33 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  2.60 (0.31), residues: 746
  helix:  2.31 (0.22), residues: 538
  sheet:  None (None), residues: 0
  loop :  0.22 (0.45), residues: 208

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.053   0.002   TRP A 387 
 HIS   0.006   0.001   HIS A 309 
 PHE   0.020   0.001   PHE A  79 
 TYR   0.008   0.001   TYR A 245 
 ARG   0.003   0.000   ARG B 102 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03999 (  414)
  hydrogen bonds       : angle       4.08745 ( 1218)
  covalent geometry    : bond        0.00318 ( 7276)
  covalent geometry    : angle       0.55036 ( 9782)
  Misc. bond           : bond        0.00035 (    7)

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

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

  1492 Ramachandran restraints generated.
    746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1492 Ramachandran restraints generated.
    746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  144 residues out of total 678 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 46
    poor density    : 98
  time to evaluate  : 0.784 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   17 TYR cc_start: 0.7269 (OUTLIER) cc_final: 0.4843 (m-10)
REVERT: A   31 ASP cc_start: 0.8543 (t0) cc_final: 0.7915 (t0)
REVERT: A  134 ASP cc_start: 0.8126 (t0) cc_final: 0.7746 (t0)
REVERT: A  182 LEU cc_start: 0.8286 (OUTLIER) cc_final: 0.7746 (mm)
REVERT: A  184 ARG cc_start: 0.8686 (tpt170) cc_final: 0.8306 (tpp-160)
REVERT: A  242 MET cc_start: 0.8046 (mtt) cc_final: 0.7824 (mtp)
REVERT: A  266 GLN cc_start: 0.7362 (OUTLIER) cc_final: 0.6628 (tt0)
REVERT: A  276 ARG cc_start: 0.7745 (mmt180) cc_final: 0.7475 (mpt180)
REVERT: A  399 LEU cc_start: 0.7457 (OUTLIER) cc_final: 0.6886 (mp)
REVERT: B   17 TYR cc_start: 0.7530 (OUTLIER) cc_final: 0.5151 (m-10)
REVERT: B   31 ASP cc_start: 0.8651 (t0) cc_final: 0.8157 (t0)
REVERT: B  134 ASP cc_start: 0.8025 (t0) cc_final: 0.7643 (t0)
REVERT: B  184 ARG cc_start: 0.8725 (tpt-90) cc_final: 0.8084 (ttt90)
REVERT: B  215 TRP cc_start: 0.6790 (p-90) cc_final: 0.6011 (p-90)
REVERT: B  238 ARG cc_start: 0.6737 (OUTLIER) cc_final: 0.6247 (tpp80)
REVERT: B  266 GLN cc_start: 0.7883 (OUTLIER) cc_final: 0.6749 (tp40)
REVERT: B  298 GLN cc_start: 0.8427 (OUTLIER) cc_final: 0.8116 (mm-40)
REVERT: B  399 LEU cc_start: 0.7314 (OUTLIER) cc_final: 0.6849 (mp)
  outliers start: 46
  outliers final: 35
  residues processed: 127
  average time/residue: 0.2062
  time to fit residues: 34.7720
Evaluate side-chains
  142 residues out of total 678 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 44
    poor density    : 98
  time to evaluate  : 0.684 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   14 ASP
Chi-restraints excluded: chain A residue   17 TYR
Chi-restraints excluded: chain A residue   36 PHE
Chi-restraints excluded: chain A residue   64 VAL
Chi-restraints excluded: chain A residue   83 ILE
Chi-restraints excluded: chain A residue   85 VAL
Chi-restraints excluded: chain A residue  167 ILE
Chi-restraints excluded: chain A residue  182 LEU
Chi-restraints excluded: chain A residue  185 SER
Chi-restraints excluded: chain A residue  195 THR
Chi-restraints excluded: chain A residue  235 VAL
Chi-restraints excluded: chain A residue  257 THR
Chi-restraints excluded: chain A residue  266 GLN
Chi-restraints excluded: chain A residue  275 VAL
Chi-restraints excluded: chain A residue  279 ASP
Chi-restraints excluded: chain A residue  282 SER
Chi-restraints excluded: chain A residue  298 GLN
Chi-restraints excluded: chain A residue  327 ILE
Chi-restraints excluded: chain A residue  334 THR
Chi-restraints excluded: chain A residue  381 ILE
Chi-restraints excluded: chain A residue  387 TRP
Chi-restraints excluded: chain A residue  395 THR
Chi-restraints excluded: chain A residue  399 LEU
Chi-restraints excluded: chain B residue   14 ASP
Chi-restraints excluded: chain B residue   17 TYR
Chi-restraints excluded: chain B residue   20 HIS
Chi-restraints excluded: chain B residue   64 VAL
Chi-restraints excluded: chain B residue   83 ILE
Chi-restraints excluded: chain B residue   85 VAL
Chi-restraints excluded: chain B residue  130 MET
Chi-restraints excluded: chain B residue  182 LEU
Chi-restraints excluded: chain B residue  218 VAL
Chi-restraints excluded: chain B residue  235 VAL
Chi-restraints excluded: chain B residue  238 ARG
Chi-restraints excluded: chain B residue  266 GLN
Chi-restraints excluded: chain B residue  298 GLN
Chi-restraints excluded: chain B residue  306 PHE
Chi-restraints excluded: chain B residue  344 ASP
Chi-restraints excluded: chain B residue  367 VAL
Chi-restraints excluded: chain B residue  381 ILE
Chi-restraints excluded: chain B residue  387 TRP
Chi-restraints excluded: chain B residue  395 THR
Chi-restraints excluded: chain B residue  399 LEU
Chi-restraints excluded: chain B residue  402 MET
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 74
   random chunks:
   chunk 26 optimal weight:    1.9990
   chunk 55 optimal weight:    7.9990
   chunk 5 optimal weight:    0.7980
   chunk 45 optimal weight:    1.9990
   chunk 23 optimal weight:    3.9990
   chunk 0 optimal weight:    5.9990
   chunk 42 optimal weight:    0.0170
   chunk 36 optimal weight:    0.9990
   chunk 46 optimal weight:    0.5980
   chunk 2 optimal weight:    0.9990
   chunk 18 optimal weight:   10.0000
   overall best weight:    0.6822

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

Flipped N/Q/H residues before XYZ refinement:
** A 317 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
B 309 HIS
** B 353 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 = 0.3811 r_free = 0.3811 target = 0.163761 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 43)----------------|
| r_work = 0.3393 r_free = 0.3393 target = 0.126047 restraints weight = 7606.716|
|-----------------------------------------------------------------------------|
r_work (start): 0.3309 rms_B_bonded: 1.93
r_work: 0.3136 rms_B_bonded: 3.08 restraints_weight: 0.5000
r_work: 0.2982 rms_B_bonded: 4.87 restraints_weight: 0.2500
r_work (final): 0.2982
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7639
moved from start:          0.2010

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.028   7283  Z= 0.118
  Angle     :  0.524  12.166   9782  Z= 0.253
  Chirality :  0.039   0.192   1002
  Planarity :  0.003   0.024   1126
  Dihedral  : 21.226 165.554   1480
  Min Nonbonded Distance : 2.554

Molprobity Statistics.
  All-atom Clashscore : 9.55
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.68 %
    Favored  : 97.32 %
  Rotamer:
    Outliers :  6.34 %
    Allowed  : 19.32 %
    Favored  : 74.34 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 8.33 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  2.73 (0.31), residues: 746
  helix:  2.40 (0.22), residues: 538
  sheet:  None (None), residues: 0
  loop :  0.27 (0.45), residues: 208

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.052   0.002   TRP A 387 
 HIS   0.003   0.001   HIS A  20 
 PHE   0.017   0.001   PHE A  79 
 TYR   0.007   0.001   TYR A 245 
 ARG   0.005   0.000   ARG B 276 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03726 (  414)
  hydrogen bonds       : angle       3.99643 ( 1218)
  covalent geometry    : bond        0.00271 ( 7276)
  covalent geometry    : angle       0.52404 ( 9782)
  Misc. bond           : bond        0.00034 (    7)

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

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

  1492 Ramachandran restraints generated.
    746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1492 Ramachandran restraints generated.
    746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  145 residues out of total 678 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 43
    poor density    : 102
  time to evaluate  : 0.786 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   17 TYR cc_start: 0.7233 (OUTLIER) cc_final: 0.4774 (m-10)
REVERT: A   31 ASP cc_start: 0.8550 (t0) cc_final: 0.7909 (t0)
REVERT: A  134 ASP cc_start: 0.8108 (t0) cc_final: 0.7727 (t0)
REVERT: A  182 LEU cc_start: 0.8221 (OUTLIER) cc_final: 0.7704 (mm)
REVERT: A  184 ARG cc_start: 0.8703 (tpt170) cc_final: 0.8354 (tpp-160)
REVERT: A  266 GLN cc_start: 0.7403 (OUTLIER) cc_final: 0.6883 (tt0)
REVERT: A  276 ARG cc_start: 0.7722 (mmt180) cc_final: 0.7464 (mpt180)
REVERT: A  399 LEU cc_start: 0.7477 (OUTLIER) cc_final: 0.6886 (mp)
REVERT: B   31 ASP cc_start: 0.8636 (t0) cc_final: 0.8121 (t0)
REVERT: B  134 ASP cc_start: 0.8013 (t0) cc_final: 0.7654 (t0)
REVERT: B  215 TRP cc_start: 0.6775 (p-90) cc_final: 0.5977 (p-90)
REVERT: B  238 ARG cc_start: 0.6694 (OUTLIER) cc_final: 0.5974 (mpt180)
REVERT: B  266 GLN cc_start: 0.7872 (OUTLIER) cc_final: 0.6735 (tp40)
REVERT: B  278 PHE cc_start: 0.8434 (m-80) cc_final: 0.7911 (m-80)
REVERT: B  298 GLN cc_start: 0.8459 (OUTLIER) cc_final: 0.7431 (mt0)
REVERT: B  399 LEU cc_start: 0.7326 (OUTLIER) cc_final: 0.6762 (mp)
  outliers start: 43
  outliers final: 30
  residues processed: 131
  average time/residue: 0.2160
  time to fit residues: 36.9419
Evaluate side-chains
  138 residues out of total 678 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 38
    poor density    : 100
  time to evaluate  : 0.739 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   17 TYR
Chi-restraints excluded: chain A residue   36 PHE
Chi-restraints excluded: chain A residue   64 VAL
Chi-restraints excluded: chain A residue   83 ILE
Chi-restraints excluded: chain A residue   85 VAL
Chi-restraints excluded: chain A residue  182 LEU
Chi-restraints excluded: chain A residue  185 SER
Chi-restraints excluded: chain A residue  195 THR
Chi-restraints excluded: chain A residue  257 THR
Chi-restraints excluded: chain A residue  266 GLN
Chi-restraints excluded: chain A residue  275 VAL
Chi-restraints excluded: chain A residue  282 SER
Chi-restraints excluded: chain A residue  298 GLN
Chi-restraints excluded: chain A residue  381 ILE
Chi-restraints excluded: chain A residue  387 TRP
Chi-restraints excluded: chain A residue  395 THR
Chi-restraints excluded: chain A residue  399 LEU
Chi-restraints excluded: chain B residue   14 ASP
Chi-restraints excluded: chain B residue   17 TYR
Chi-restraints excluded: chain B residue   20 HIS
Chi-restraints excluded: chain B residue   64 VAL
Chi-restraints excluded: chain B residue   83 ILE
Chi-restraints excluded: chain B residue  130 MET
Chi-restraints excluded: chain B residue  181 LEU
Chi-restraints excluded: chain B residue  182 LEU
Chi-restraints excluded: chain B residue  218 VAL
Chi-restraints excluded: chain B residue  238 ARG
Chi-restraints excluded: chain B residue  266 GLN
Chi-restraints excluded: chain B residue  273 THR
Chi-restraints excluded: chain B residue  298 GLN
Chi-restraints excluded: chain B residue  306 PHE
Chi-restraints excluded: chain B residue  344 ASP
Chi-restraints excluded: chain B residue  367 VAL
Chi-restraints excluded: chain B residue  379 THR
Chi-restraints excluded: chain B residue  381 ILE
Chi-restraints excluded: chain B residue  387 TRP
Chi-restraints excluded: chain B residue  395 THR
Chi-restraints excluded: chain B residue  399 LEU
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 74
   random chunks:
   chunk 44 optimal weight:    1.9990
   chunk 42 optimal weight:    2.9990
   chunk 73 optimal weight:    4.9990
   chunk 54 optimal weight:    0.8980
   chunk 4 optimal weight:    0.4980
   chunk 22 optimal weight:    0.7980
   chunk 18 optimal weight:    4.9990
   chunk 35 optimal weight:    0.7980
   chunk 5 optimal weight:    0.7980
   chunk 1 optimal weight:    0.9990
   chunk 55 optimal weight:    7.9990
   overall best weight:    0.7580

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

Flipped N/Q/H residues before XYZ refinement:
** A 317 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
B 309 HIS
** B 353 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 = 0.3787 r_free = 0.3787 target = 0.161559 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 49)----------------|
| r_work = 0.3367 r_free = 0.3367 target = 0.123769 restraints weight = 7650.823|
|-----------------------------------------------------------------------------|
r_work (start): 0.3289 rms_B_bonded: 1.92
r_work: 0.3115 rms_B_bonded: 3.08 restraints_weight: 0.5000
r_work: 0.2962 rms_B_bonded: 4.86 restraints_weight: 0.2500
r_work (final): 0.2962
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7670
moved from start:          0.2093

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.029   7283  Z= 0.125
  Angle     :  0.546  14.289   9782  Z= 0.261
  Chirality :  0.039   0.196   1002
  Planarity :  0.003   0.025   1126
  Dihedral  : 21.064 163.481   1480
  Min Nonbonded Distance : 2.556

Molprobity Statistics.
  All-atom Clashscore : 9.90
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.95 %
    Favored  : 97.05 %
  Rotamer:
    Outliers :  6.19 %
    Allowed  : 19.91 %
    Favored  : 73.89 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 8.33 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  2.78 (0.31), residues: 746
  helix:  2.43 (0.22), residues: 538
  sheet:  None (None), residues: 0
  loop :  0.34 (0.46), residues: 208

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.052   0.002   TRP A 387 
 HIS   0.003   0.000   HIS A  20 
 PHE   0.018   0.001   PHE A  79 
 TYR   0.007   0.001   TYR A 245 
 ARG   0.006   0.000   ARG B 276 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03801 (  414)
  hydrogen bonds       : angle       3.99374 ( 1218)
  covalent geometry    : bond        0.00293 ( 7276)
  covalent geometry    : angle       0.54605 ( 9782)
  Misc. bond           : bond        0.00037 (    7)

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

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

  1492 Ramachandran restraints generated.
    746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1492 Ramachandran restraints generated.
    746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  144 residues out of total 678 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 42
    poor density    : 102
  time to evaluate  : 0.757 
Fit side-chains
   revert: symmetry clash
REVERT: A   17 TYR cc_start: 0.7264 (OUTLIER) cc_final: 0.4820 (m-10)
REVERT: A   31 ASP cc_start: 0.8565 (t0) cc_final: 0.7921 (t0)
REVERT: A  134 ASP cc_start: 0.8128 (t0) cc_final: 0.7754 (t0)
REVERT: A  182 LEU cc_start: 0.8249 (OUTLIER) cc_final: 0.7742 (mm)
REVERT: A  184 ARG cc_start: 0.8689 (tpt170) cc_final: 0.8342 (tpp-160)
REVERT: A  266 GLN cc_start: 0.7346 (OUTLIER) cc_final: 0.6855 (tt0)
REVERT: A  276 ARG cc_start: 0.7748 (mmt180) cc_final: 0.7501 (mpt180)
REVERT: A  399 LEU cc_start: 0.7423 (OUTLIER) cc_final: 0.6828 (mp)
REVERT: B   31 ASP cc_start: 0.8675 (t0) cc_final: 0.8175 (t0)
REVERT: B  134 ASP cc_start: 0.8039 (t0) cc_final: 0.7678 (t0)
REVERT: B  184 ARG cc_start: 0.8686 (tpt-90) cc_final: 0.8016 (ttt90)
REVERT: B  217 GLN cc_start: 0.7315 (mm110) cc_final: 0.6638 (mm110)
REVERT: B  238 ARG cc_start: 0.6835 (OUTLIER) cc_final: 0.6370 (tpp80)
REVERT: B  266 GLN cc_start: 0.7930 (OUTLIER) cc_final: 0.6779 (tp40)
REVERT: B  278 PHE cc_start: 0.8425 (m-80) cc_final: 0.7914 (m-80)
REVERT: B  298 GLN cc_start: 0.8505 (OUTLIER) cc_final: 0.7493 (mt0)
REVERT: B  399 LEU cc_start: 0.7357 (OUTLIER) cc_final: 0.6796 (mp)
  outliers start: 42
  outliers final: 31
  residues processed: 132
  average time/residue: 0.2066
  time to fit residues: 36.0149
Evaluate side-chains
  139 residues out of total 678 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 39
    poor density    : 100
  time to evaluate  : 0.757 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   14 ASP
Chi-restraints excluded: chain A residue   17 TYR
Chi-restraints excluded: chain A residue   64 VAL
Chi-restraints excluded: chain A residue   83 ILE
Chi-restraints excluded: chain A residue   85 VAL
Chi-restraints excluded: chain A residue  182 LEU
Chi-restraints excluded: chain A residue  185 SER
Chi-restraints excluded: chain A residue  195 THR
Chi-restraints excluded: chain A residue  257 THR
Chi-restraints excluded: chain A residue  266 GLN
Chi-restraints excluded: chain A residue  275 VAL
Chi-restraints excluded: chain A residue  282 SER
Chi-restraints excluded: chain A residue  298 GLN
Chi-restraints excluded: chain A residue  327 ILE
Chi-restraints excluded: chain A residue  381 ILE
Chi-restraints excluded: chain A residue  387 TRP
Chi-restraints excluded: chain A residue  395 THR
Chi-restraints excluded: chain A residue  399 LEU
Chi-restraints excluded: chain B residue   14 ASP
Chi-restraints excluded: chain B residue   17 TYR
Chi-restraints excluded: chain B residue   20 HIS
Chi-restraints excluded: chain B residue   64 VAL
Chi-restraints excluded: chain B residue   83 ILE
Chi-restraints excluded: chain B residue   85 VAL
Chi-restraints excluded: chain B residue  130 MET
Chi-restraints excluded: chain B residue  181 LEU
Chi-restraints excluded: chain B residue  182 LEU
Chi-restraints excluded: chain B residue  238 ARG
Chi-restraints excluded: chain B residue  266 GLN
Chi-restraints excluded: chain B residue  273 THR
Chi-restraints excluded: chain B residue  298 GLN
Chi-restraints excluded: chain B residue  306 PHE
Chi-restraints excluded: chain B residue  367 VAL
Chi-restraints excluded: chain B residue  379 THR
Chi-restraints excluded: chain B residue  381 ILE
Chi-restraints excluded: chain B residue  387 TRP
Chi-restraints excluded: chain B residue  395 THR
Chi-restraints excluded: chain B residue  399 LEU
Chi-restraints excluded: chain B residue  402 MET
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 74
   random chunks:
   chunk 51 optimal weight:    4.9990
   chunk 40 optimal weight:    0.6980
   chunk 7 optimal weight:    0.5980
   chunk 70 optimal weight:    2.9990
   chunk 62 optimal weight:    0.8980
   chunk 56 optimal weight:    3.9990
   chunk 13 optimal weight:    0.7980
   chunk 31 optimal weight:    0.4980
   chunk 0 optimal weight:    4.9990
   chunk 10 optimal weight:    0.9980
   chunk 44 optimal weight:    0.5980
   overall best weight:    0.6380

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

Flipped N/Q/H residues before XYZ refinement:
** A 317 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
B 309 HIS
** B 353 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 = 0.3783 r_free = 0.3783 target = 0.161452 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 35)----------------|
| r_work = 0.3365 r_free = 0.3365 target = 0.123684 restraints weight = 7753.659|
|-----------------------------------------------------------------------------|
r_work (start): 0.3325 rms_B_bonded: 1.92
r_work: 0.3154 rms_B_bonded: 3.09 restraints_weight: 0.5000
r_work: 0.3001 rms_B_bonded: 4.86 restraints_weight: 0.2500
r_work (final): 0.3001
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7638
moved from start:          0.2198

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.031   7283  Z= 0.115
  Angle     :  0.538  13.591   9782  Z= 0.256
  Chirality :  0.039   0.192   1002
  Planarity :  0.003   0.028   1126
  Dihedral  : 20.695 162.341   1480
  Min Nonbonded Distance : 2.544

Molprobity Statistics.
  All-atom Clashscore : 9.13
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.82 %
    Favored  : 97.18 %
  Rotamer:
    Outliers :  5.75 %
    Allowed  : 20.21 %
    Favored  : 74.04 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 8.33 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  2.87 (0.31), residues: 746
  helix:  2.49 (0.22), residues: 538
  sheet:  None (None), residues: 0
  loop :  0.38 (0.46), residues: 208

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.051   0.002   TRP A 387 
 HIS   0.003   0.000   HIS A  20 
 PHE   0.016   0.001   PHE A  79 
 TYR   0.006   0.001   TYR A 245 
 ARG   0.006   0.000   ARG B 276 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03681 (  414)
  hydrogen bonds       : angle       3.95828 ( 1218)
  covalent geometry    : bond        0.00264 ( 7276)
  covalent geometry    : angle       0.53846 ( 9782)
  Misc. bond           : bond        0.00037 (    7)

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

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

  1492 Ramachandran restraints generated.
    746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1492 Ramachandran restraints generated.
    746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  145 residues out of total 678 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 39
    poor density    : 106
  time to evaluate  : 0.672 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   17 TYR cc_start: 0.7244 (OUTLIER) cc_final: 0.4801 (m-10)
REVERT: A   31 ASP cc_start: 0.8594 (t0) cc_final: 0.7946 (t0)
REVERT: A  134 ASP cc_start: 0.8133 (t0) cc_final: 0.7742 (t0)
REVERT: A  182 LEU cc_start: 0.8197 (OUTLIER) cc_final: 0.7707 (mm)
REVERT: A  184 ARG cc_start: 0.8654 (tpt170) cc_final: 0.8305 (tpp-160)
REVERT: A  266 GLN cc_start: 0.7326 (OUTLIER) cc_final: 0.6888 (tt0)
REVERT: A  276 ARG cc_start: 0.7732 (mmt180) cc_final: 0.7448 (mpt180)
REVERT: A  399 LEU cc_start: 0.7386 (OUTLIER) cc_final: 0.6798 (mp)
REVERT: B   31 ASP cc_start: 0.8666 (t0) cc_final: 0.8143 (t0)
REVERT: B  134 ASP cc_start: 0.8087 (t0) cc_final: 0.7764 (t0)
REVERT: B  217 GLN cc_start: 0.7243 (mm110) cc_final: 0.6590 (mm110)
REVERT: B  238 ARG cc_start: 0.6772 (OUTLIER) cc_final: 0.6048 (mpt180)
REVERT: B  266 GLN cc_start: 0.7849 (OUTLIER) cc_final: 0.6702 (tp40)
REVERT: B  278 PHE cc_start: 0.8410 (m-80) cc_final: 0.7886 (m-80)
REVERT: B  298 GLN cc_start: 0.8500 (OUTLIER) cc_final: 0.7538 (mt0)
REVERT: B  399 LEU cc_start: 0.7337 (OUTLIER) cc_final: 0.6780 (mp)
  outliers start: 39
  outliers final: 31
  residues processed: 132
  average time/residue: 0.1890
  time to fit residues: 33.1552
Evaluate side-chains
  139 residues out of total 678 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 39
    poor density    : 100
  time to evaluate  : 0.692 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   14 ASP
Chi-restraints excluded: chain A residue   17 TYR
Chi-restraints excluded: chain A residue   64 VAL
Chi-restraints excluded: chain A residue   83 ILE
Chi-restraints excluded: chain A residue   85 VAL
Chi-restraints excluded: chain A residue  182 LEU
Chi-restraints excluded: chain A residue  185 SER
Chi-restraints excluded: chain A residue  195 THR
Chi-restraints excluded: chain A residue  257 THR
Chi-restraints excluded: chain A residue  266 GLN
Chi-restraints excluded: chain A residue  275 VAL
Chi-restraints excluded: chain A residue  282 SER
Chi-restraints excluded: chain A residue  298 GLN
Chi-restraints excluded: chain A residue  327 ILE
Chi-restraints excluded: chain A residue  334 THR
Chi-restraints excluded: chain A residue  381 ILE
Chi-restraints excluded: chain A residue  387 TRP
Chi-restraints excluded: chain A residue  395 THR
Chi-restraints excluded: chain A residue  399 LEU
Chi-restraints excluded: chain B residue   17 TYR
Chi-restraints excluded: chain B residue   20 HIS
Chi-restraints excluded: chain B residue   64 VAL
Chi-restraints excluded: chain B residue   83 ILE
Chi-restraints excluded: chain B residue   85 VAL
Chi-restraints excluded: chain B residue  130 MET
Chi-restraints excluded: chain B residue  181 LEU
Chi-restraints excluded: chain B residue  182 LEU
Chi-restraints excluded: chain B residue  238 ARG
Chi-restraints excluded: chain B residue  266 GLN
Chi-restraints excluded: chain B residue  273 THR
Chi-restraints excluded: chain B residue  298 GLN
Chi-restraints excluded: chain B residue  306 PHE
Chi-restraints excluded: chain B residue  344 ASP
Chi-restraints excluded: chain B residue  367 VAL
Chi-restraints excluded: chain B residue  379 THR
Chi-restraints excluded: chain B residue  381 ILE
Chi-restraints excluded: chain B residue  387 TRP
Chi-restraints excluded: chain B residue  395 THR
Chi-restraints excluded: chain B residue  399 LEU
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 74
   random chunks:
   chunk 45 optimal weight:    0.9980
   chunk 57 optimal weight:    0.9990
   chunk 36 optimal weight:    4.9990
   chunk 25 optimal weight:    0.7980
   chunk 66 optimal weight:    1.9990
   chunk 23 optimal weight:    1.9990
   chunk 60 optimal weight:    0.9990
   chunk 2 optimal weight:    0.7980
   chunk 64 optimal weight:    0.8980
   chunk 33 optimal weight:    0.9990
   chunk 18 optimal weight:    3.9990
   overall best weight:    0.8982

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

Flipped N/Q/H residues before XYZ refinement:
** A 317 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
B 125 GLN
B 309 HIS
** B 353 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 = 0.3834 r_free = 0.3834 target = 0.165193 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 42)----------------|
| r_work = 0.3419 r_free = 0.3419 target = 0.127978 restraints weight = 7705.174|
|-----------------------------------------------------------------------------|
r_work (start): 0.3294 rms_B_bonded: 1.91
r_work: 0.3121 rms_B_bonded: 3.03 restraints_weight: 0.5000
r_work: 0.2970 rms_B_bonded: 4.77 restraints_weight: 0.2500
r_work (final): 0.2970
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7678
moved from start:          0.2176

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.036   7283  Z= 0.138
  Angle     :  0.557  13.217   9782  Z= 0.267
  Chirality :  0.039   0.208   1002
  Planarity :  0.003   0.028   1126
  Dihedral  : 20.594 159.568   1480
  Min Nonbonded Distance : 2.530

Molprobity Statistics.
  All-atom Clashscore : 9.97
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.68 %
    Favored  : 97.32 %
  Rotamer:
    Outliers :  5.60 %
    Allowed  : 20.21 %
    Favored  : 74.19 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 8.33 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  2.84 (0.31), residues: 746
  helix:  2.45 (0.22), residues: 538
  sheet:  None (None), residues: 0
  loop :  0.40 (0.47), residues: 208

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.052   0.002   TRP A 387 
 HIS   0.003   0.000   HIS A  20 
 PHE   0.018   0.001   PHE A  79 
 TYR   0.007   0.001   TYR B 186 
 ARG   0.006   0.000   ARG B 276 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03911 (  414)
  hydrogen bonds       : angle       4.01428 ( 1218)
  covalent geometry    : bond        0.00330 ( 7276)
  covalent geometry    : angle       0.55733 ( 9782)
  Misc. bond           : bond        0.00038 (    7)

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

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

  1492 Ramachandran restraints generated.
    746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1492 Ramachandran restraints generated.
    746 Oldfield, 0 Emsley, 746 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  137 residues out of total 678 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 38
    poor density    : 99
  time to evaluate  : 0.719 
Fit side-chains
   revert: symmetry clash
REVERT: A   17 TYR cc_start: 0.7262 (OUTLIER) cc_final: 0.4821 (m-10)
REVERT: A   31 ASP cc_start: 0.8595 (t0) cc_final: 0.7929 (t0)
REVERT: A  134 ASP cc_start: 0.8165 (t0) cc_final: 0.7763 (t0)
REVERT: A  182 LEU cc_start: 0.8320 (OUTLIER) cc_final: 0.7810 (mm)
REVERT: A  184 ARG cc_start: 0.8630 (tpt170) cc_final: 0.8302 (tpp-160)
REVERT: A  266 GLN cc_start: 0.7355 (OUTLIER) cc_final: 0.6749 (tt0)
REVERT: A  276 ARG cc_start: 0.7723 (mmt180) cc_final: 0.7477 (mpt180)
REVERT: A  399 LEU cc_start: 0.7382 (OUTLIER) cc_final: 0.6826 (mp)
REVERT: B   31 ASP cc_start: 0.8685 (t0) cc_final: 0.8158 (t0)
REVERT: B  134 ASP cc_start: 0.8056 (t0) cc_final: 0.7688 (t0)
REVERT: B  217 GLN cc_start: 0.7250 (mm110) cc_final: 0.6604 (mm110)
REVERT: B  238 ARG cc_start: 0.6955 (OUTLIER) cc_final: 0.6235 (mpt180)
REVERT: B  266 GLN cc_start: 0.7933 (OUTLIER) cc_final: 0.6691 (tp40)
REVERT: B  298 GLN cc_start: 0.8509 (OUTLIER) cc_final: 0.7577 (mt0)
REVERT: B  399 LEU cc_start: 0.7329 (OUTLIER) cc_final: 0.6877 (mp)
  outliers start: 38
  outliers final: 29
  residues processed: 125
  average time/residue: 0.1952
  time to fit residues: 32.5754
Evaluate side-chains
  136 residues out of total 678 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 37
    poor density    : 99
  time to evaluate  : 0.704 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   14 ASP
Chi-restraints excluded: chain A residue   17 TYR
Chi-restraints excluded: chain A residue   64 VAL
Chi-restraints excluded: chain A residue   83 ILE
Chi-restraints excluded: chain A residue   85 VAL
Chi-restraints excluded: chain A residue  182 LEU
Chi-restraints excluded: chain A residue  185 SER
Chi-restraints excluded: chain A residue  195 THR
Chi-restraints excluded: chain A residue  257 THR
Chi-restraints excluded: chain A residue  266 GLN
Chi-restraints excluded: chain A residue  275 VAL
Chi-restraints excluded: chain A residue  282 SER
Chi-restraints excluded: chain A residue  298 GLN
Chi-restraints excluded: chain A residue  327 ILE
Chi-restraints excluded: chain A residue  381 ILE
Chi-restraints excluded: chain A residue  387 TRP
Chi-restraints excluded: chain A residue  395 THR
Chi-restraints excluded: chain A residue  399 LEU
Chi-restraints excluded: chain B residue   14 ASP
Chi-restraints excluded: chain B residue   17 TYR
Chi-restraints excluded: chain B residue   20 HIS
Chi-restraints excluded: chain B residue   64 VAL
Chi-restraints excluded: chain B residue   83 ILE
Chi-restraints excluded: chain B residue   85 VAL
Chi-restraints excluded: chain B residue  130 MET
Chi-restraints excluded: chain B residue  182 LEU
Chi-restraints excluded: chain B residue  238 ARG
Chi-restraints excluded: chain B residue  266 GLN
Chi-restraints excluded: chain B residue  273 THR
Chi-restraints excluded: chain B residue  298 GLN
Chi-restraints excluded: chain B residue  344 ASP
Chi-restraints excluded: chain B residue  367 VAL
Chi-restraints excluded: chain B residue  379 THR
Chi-restraints excluded: chain B residue  381 ILE
Chi-restraints excluded: chain B residue  387 TRP
Chi-restraints excluded: chain B residue  395 THR
Chi-restraints excluded: chain B residue  399 LEU
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 74
   random chunks:
   chunk 52 optimal weight:    0.8980
   chunk 73 optimal weight:    2.9990
   chunk 71 optimal weight:    0.6980
   chunk 9 optimal weight:    0.6980
   chunk 56 optimal weight:    6.9990
   chunk 46 optimal weight:    0.7980
   chunk 42 optimal weight:    0.9980
   chunk 17 optimal weight:    0.9990
   chunk 25 optimal weight:    0.0370
   chunk 10 optimal weight:    0.6980
   chunk 64 optimal weight:    0.6980
   overall best weight:    0.5658

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

Flipped N/Q/H residues before XYZ refinement:
** A 317 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
B 309 HIS
** B 353 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 = 0.3826 r_free = 0.3826 target = 0.164142 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 40)----------------|
| r_work = 0.3410 r_free = 0.3410 target = 0.126129 restraints weight = 7599.805|
|-----------------------------------------------------------------------------|
r_work (start): 0.3310 rms_B_bonded: 2.00
r_work: 0.3134 rms_B_bonded: 3.17 restraints_weight: 0.5000
r_work: 0.2981 rms_B_bonded: 4.99 restraints_weight: 0.2500
r_work (final): 0.2981
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7635
moved from start:          0.2340

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.030   7283  Z= 0.110
  Angle     :  0.531  12.923   9782  Z= 0.255
  Chirality :  0.038   0.192   1002
  Planarity :  0.003   0.030   1126
  Dihedral  : 20.151 158.918   1480
  Min Nonbonded Distance : 2.536

Molprobity Statistics.
  All-atom Clashscore : 8.99
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.95 %
    Favored  : 97.05 %
  Rotamer:
    Outliers :  5.31 %
    Allowed  : 20.50 %
    Favored  : 74.19 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 8.33 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  2.95 (0.31), residues: 746
  helix:  2.55 (0.22), residues: 538
  sheet:  None (None), residues: 0
  loop :  0.40 (0.46), residues: 208

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.050   0.002   TRP A 387 
 HIS   0.002   0.000   HIS A  20 
 PHE   0.016   0.001   PHE A  79 
 TYR   0.006   0.001   TYR A 339 
 ARG   0.006   0.000   ARG B 276 

Details of bonding type rmsd
  hydrogen bonds       : bond        0.03618 (  414)
  hydrogen bonds       : angle       3.94952 ( 1218)
  covalent geometry    : bond        0.00252 ( 7276)
  covalent geometry    : angle       0.53125 ( 9782)
  Misc. bond           : bond        0.00037 (    7)
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 3798.61 seconds
wall clock time: 65 minutes 43.03 seconds (3943.03 seconds total)