Starting phenix.real_space_refine
on Fri Aug 22 15:48:02 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/7yi9_33854/08_2025/7yi9_33854.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/7yi9_33854/08_2025/7yi9_33854.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=2.6
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/cci-nas-00/data/ceres_data/7yi9_33854/08_2025/7yi9_33854.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/7yi9_33854/08_2025/7yi9_33854.map"
    model {
      file = "/net/cci-nas-00/data/ceres_data/7yi9_33854/08_2025/7yi9_33854.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/7yi9_33854/08_2025/7yi9_33854.cif"
  }
  resolution = 2.6
  write_initial_geo_file = False
  refinement {
    macro_cycles = 10
  }


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

Validating inputs
Origin is already at (0, 0, 0), no shifts will be applied
-------------------------------------------------------------------------------
Processing inputs
*****************
Set random seed
  Set to: 0
Set model cs if undefined
Decide on map wrapping
  Map wrapping is set to: False
Normalize map: mean=0, sd=1
  Input map: mean=  -0.000 sd=   0.076
Set stop_for_unknowns flag
  Set to: True
Assert model is a single copy model
Assert all atoms have isotropic ADPs
Construct map_model_manager
Extract box with map and model
Check model and map are aligned
Set scattering table
  Set to: electron
  Number of scattering types: 4
    Type Number    sf(0)   Gaussians
     S      27      5.16       5
     C    3335      2.51       5
     N     892      2.21       5
     O     972      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 9 residue(s): 0.01s

  Monomer Library directory:
    "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib"
  Total number of atoms: 5226
  Number of models: 1
  Model: ""
    Number of chains: 5
    Chain: "A"
      Number of atoms: 2117
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 257, 2117
          Classifications: {'peptide': 257}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'TRANS': 249}
          Chain breaks: 2
    Chain: "B"
      Number of atoms: 1819
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 223, 1819
          Classifications: {'peptide': 223}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'TRANS': 215}
          Chain breaks: 1
    Chain: "C"
      Number of atoms: 269
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 32, 269
          Classifications: {'peptide': 32}
          Link IDs: {'TRANS': 31}
    Chain: "D"
      Number of atoms: 994
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 122, 994
          Classifications: {'peptide': 122}
          Incomplete info: {'truncation_to_alanine': 1}
          Link IDs: {'PTRANS': 1, 'TRANS': 120}
          Unresolved non-hydrogen bonds: 3
          Unresolved non-hydrogen angles: 4
          Unresolved non-hydrogen dihedrals: 3
    Chain: "B"
      Number of atoms: 27
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 1, 27
          Classifications: {'peptide': 1}
  Time building chain proxies: 1.39, per 1000 atoms: 0.27
  Number of scatterers: 5226
  At special positions: 0
  Unit cell: (80.75, 68, 122.4, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 4
    Type Number    sf(0)
     S      27     16.00
     O     972      8.00
     N     892      7.00
     C    3335      6.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=0, symmetry=0

  Automatic linking
    Parameters for automatic linking
      Linking & cutoffs
        Metal                : Auto  - 3.00
        Amino acid           : True  - 1.90
        Carbohydrate         : True  - 1.99
        Ligands              : True  - 1.99
        Small molecules      : False - 1.98
        Amino acid - RNA/DNA : False
      
  Number of custom bonds: simple=0, symmetry=0
  Time building additional restraints: 0.40
  Conformation dependent library (CDL) restraints added in 125.9 milliseconds
  
  Enol-peptide restraints added in 476.8 nanoseconds
  

  1240 Ramachandran restraints generated.
    620 Oldfield, 0 Emsley, 620 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  1206

  Finding SS restraints...
    Secondary structure from input PDB file:
      27 helices and 2 sheets defined
      39.9% alpha, 13.4% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 0.17
  Creating SS restraints...
    Processing helix  chain 'A' and resid 100 through 105
    Processing helix  chain 'A' and resid 106 through 109
    Processing helix  chain 'A' and resid 165 through 170
      removed outlier: 3.707A  pdb=" N   SER A 170 " --> pdb=" O   ASN A 167 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 192 through 202
    Processing helix  chain 'A' and resid 218 through 227
    Processing helix  chain 'A' and resid 320 through 334
    Processing helix  chain 'A' and resid 337 through 341
      removed outlier: 4.321A  pdb=" N   SER A 340 " --> pdb=" O   ILE A 337 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 342 through 346
    Processing helix  chain 'A' and resid 402 through 414
    Processing helix  chain 'B' and resid 141 through 167
    Processing helix  chain 'B' and resid 187 through 199
    Processing helix  chain 'B' and resid 231 through 237
    Processing helix  chain 'B' and resid 239 through 244
      removed outlier: 3.655A  pdb=" N   GLN B 244 " --> pdb=" O   ILE B 240 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 254 through 256
      No H-bonds generated for 'chain 'B' and resid 254 through 256'
    Processing helix  chain 'B' and resid 257 through 268
    Processing helix  chain 'B' and resid 336 through 346
      removed outlier: 3.701A  pdb=" N   GLN B 340 " --> pdb=" O   GLU B 336 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 357 through 361
      removed outlier: 3.614A  pdb=" N   LEU B 361 " --> pdb=" O   ARG B 358 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 154 through 159
      removed outlier: 3.743A  pdb=" N   ASN C 158 " --> pdb=" O   GLU C 154 " (cutoff:3.500A)
      removed outlier: 4.737A  pdb=" N   GLU C 159 " --> pdb=" O   ASP C 155 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'C' and resid 154 through 159'
    Processing helix  chain 'C' and resid 169 through 183
      removed outlier: 4.420A  pdb=" N   ALA C 175 " --> pdb=" O   TYR C 171 " (cutoff:3.500A)
      removed outlier: 4.010A  pdb=" N   VAL C 178 " --> pdb=" O   LYS C 174 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 13 through 26
    Processing helix  chain 'D' and resid 38 through 43
      removed outlier: 3.750A  pdb=" N   PHE D  42 " --> pdb=" O   ASN D  38 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 51 through 66
    Processing helix  chain 'D' and resid 70 through 76
    Processing helix  chain 'D' and resid 83 through 96
      removed outlier: 4.639A  pdb=" N   CYS D  92 " --> pdb=" O   GLU D  88 " (cutoff:3.500A)
      removed outlier: 3.889A  pdb=" N   MET D  93 " --> pdb=" O   LEU D  89 " (cutoff:3.500A)
      removed outlier: 3.889A  pdb=" N   ILE D  94 " --> pdb=" O   ARG D  90 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 100 through 104
      removed outlier: 3.744A  pdb=" N   TYR D 104 " --> pdb=" O   THR D 101 " (cutoff:3.500A)
    Processing helix  chain 'D' and resid 113 through 118
    Processing helix  chain 'D' and resid 125 through 129
      removed outlier: 4.037A  pdb=" N   ASN D 128 " --> pdb=" O   LYS D 125 " (cutoff:3.500A)
    Processing sheet with id=AA1, first strand: chain 'A' and resid 125 through 129
      removed outlier: 6.227A  pdb=" N   ALA A 146 " --> pdb=" O   MET A 430 " (cutoff:3.500A)
      removed outlier: 7.765A  pdb=" N   LEU A 432 " --> pdb=" O   ALA A 146 " (cutoff:3.500A)
      removed outlier: 6.784A  pdb=" N   PHE A 148 " --> pdb=" O   LEU A 432 " (cutoff:3.500A)
      removed outlier: 3.923A  pdb=" N   TRP A 187 " --> pdb=" O   ILE A 149 " (cutoff:3.500A)
      removed outlier: 3.683A  pdb=" N   GLY A 182 " --> pdb=" O   ARG A 367 " (cutoff:3.500A)
      removed outlier: 4.119A  pdb=" N   THR A 361 " --> pdb=" O   SER A 188 " (cutoff:3.500A)
      removed outlier: 3.562A  pdb=" N   MET A 364 " --> pdb=" O   GLU A 209 " (cutoff:3.500A)
      removed outlier: 3.723A  pdb=" N   GLU A 209 " --> pdb=" O   MET A 364 " (cutoff:3.500A)
      removed outlier: 6.073A  pdb=" N   ARG A 366 " --> pdb=" O   TYR A 207 " (cutoff:3.500A)
      removed outlier: 5.571A  pdb=" N   TYR A 207 " --> pdb=" O   ARG A 366 " (cutoff:3.500A)
    Processing sheet with id=AA2, first strand: chain 'B' and resid 177 through 180
      removed outlier: 6.520A  pdb=" N   TYR B 351 " --> pdb=" O   VAL B 366 " (cutoff:3.500A)
      removed outlier: 8.167A  pdb=" N   ILE B 368 " --> pdb=" O   TYR B 351 " (cutoff:3.500A)
      removed outlier: 6.691A  pdb=" N   GLU B 353 " --> pdb=" O   ILE B 368 " (cutoff:3.500A)
      removed outlier: 6.088A  pdb=" N   VAL B 205 " --> pdb=" O   LEU B 352 " (cutoff:3.500A)
      removed outlier: 7.686A  pdb=" N   ILE B 354 " --> pdb=" O   VAL B 205 " (cutoff:3.500A)
      removed outlier: 6.608A  pdb=" N   MET B 207 " --> pdb=" O   ILE B 354 " (cutoff:3.500A)
      removed outlier: 3.980A  pdb=" N   SER B 301 " --> pdb=" O   ALA B 253 " (cutoff:3.500A)
      removed outlier: 6.832A  pdb=" N   VAL B 306 " --> pdb=" O   LEU B 272 " (cutoff:3.500A)
      removed outlier: 5.605A  pdb=" N   LEU B 272 " --> pdb=" O   VAL B 306 " (cutoff:3.500A)

    188 hydrogen bonds defined for protein.
    528 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: 0.72

  Time building geometry restraints manager: 0.52 seconds

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

  Histogram of bond lengths:
        1.22 -     1.34: 1686
        1.34 -     1.46: 761
        1.46 -     1.57: 2824
        1.57 -     1.69: 0
        1.69 -     1.81: 48
  Bond restraints: 5319
  Sorted by residual:
  bond pdb=" C2  SAM B 401 "
       pdb=" N3  SAM B 401 "
    ideal  model  delta    sigma   weight residual
    1.322  1.378 -0.056 2.00e-02 2.50e+03 7.88e+00
  bond pdb=" C8  SAM B 401 "
       pdb=" N7  SAM B 401 "
    ideal  model  delta    sigma   weight residual
    1.298  1.351 -0.053 2.00e-02 2.50e+03 7.10e+00
  bond pdb=" C2  SAM B 401 "
       pdb=" N1  SAM B 401 "
    ideal  model  delta    sigma   weight residual
    1.329  1.378 -0.049 2.00e-02 2.50e+03 5.98e+00
  bond pdb=" C6  SAM B 401 "
       pdb=" N1  SAM B 401 "
    ideal  model  delta    sigma   weight residual
    1.337  1.377 -0.040 2.00e-02 2.50e+03 4.06e+00
  bond pdb=" C1' SAM B 401 "
       pdb=" N9  SAM B 401 "
    ideal  model  delta    sigma   weight residual
    1.452  1.478 -0.026 2.00e-02 2.50e+03 1.67e+00
  ... (remaining 5314 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     1.78: 6987
        1.78 -     3.56: 133
        3.56 -     5.34: 17
        5.34 -     7.12: 9
        7.12 -     8.90: 3
  Bond angle restraints: 7149
  Sorted by residual:
  angle pdb=" N   ILE A 337 "
        pdb=" CA  ILE A 337 "
        pdb=" C   ILE A 337 "
      ideal   model   delta    sigma   weight residual
     111.90  107.94    3.96 8.10e-01 1.52e+00 2.38e+01
  angle pdb=" C   LEU D  87 "
        pdb=" N   GLU D  88 "
        pdb=" CA  GLU D  88 "
      ideal   model   delta    sigma   weight residual
     122.38  115.48    6.90 1.81e+00 3.05e-01 1.45e+01
  angle pdb=" CA  GLU D  88 "
        pdb=" CB  GLU D  88 "
        pdb=" CG  GLU D  88 "
      ideal   model   delta    sigma   weight residual
     114.10  120.20   -6.10 2.00e+00 2.50e-01 9.30e+00
  angle pdb=" O   SAM B 401 "
        pdb=" C   SAM B 401 "
        pdb=" OXT SAM B 401 "
      ideal   model   delta    sigma   weight residual
     126.77  117.87    8.90 3.00e+00 1.11e-01 8.79e+00
  angle pdb=" N1  SAM B 401 "
        pdb=" C2  SAM B 401 "
        pdb=" N3  SAM B 401 "
      ideal   model   delta    sigma   weight residual
     128.51  120.01    8.50 3.00e+00 1.11e-01 8.02e+00
  ... (remaining 7144 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    17.48: 2898
       17.48 -    34.95: 294
       34.95 -    52.43: 61
       52.43 -    69.90: 7
       69.90 -    87.38: 8
  Dihedral angle restraints: 3268
    sinusoidal: 1413
      harmonic: 1855
  Sorted by residual:
  dihedral pdb=" CA  LEU A 178 "
           pdb=" C   LEU A 178 "
           pdb=" N   MET A 179 "
           pdb=" CA  MET A 179 "
      ideal   model   delta  harmonic     sigma   weight residual
    -180.00 -159.46  -20.54     0      5.00e+00 4.00e-02 1.69e+01
  dihedral pdb=" CA  MET A 402 "
           pdb=" C   MET A 402 "
           pdb=" N   LYS A 403 "
           pdb=" CA  LYS A 403 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  162.43   17.57     0      5.00e+00 4.00e-02 1.23e+01
  dihedral pdb=" CA  HIS A 379 "
           pdb=" C   HIS A 379 "
           pdb=" N   GLN A 380 "
           pdb=" CA  GLN A 380 "
      ideal   model   delta  harmonic     sigma   weight residual
    -180.00 -163.47  -16.53     0      5.00e+00 4.00e-02 1.09e+01
  ... (remaining 3265 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    2.218: 780
       2.218 -    4.436: 0
       4.436 -    6.654: 0
       6.654 -    8.872: 0
       8.872 -   11.090: 1
  Chirality restraints: 781
  Sorted by residual:
  chirality pdb=" SD  SAM B 401 "
            pdb=" CG  SAM B 401 "
            pdb=" CE  SAM B 401 "
            pdb=" C5' SAM B 401 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      5.50   -5.59   11.09 2.00e-01 2.50e+01 3.07e+03
  chirality pdb=" CA  GLN B 161 "
            pdb=" N   GLN B 161 "
            pdb=" C   GLN B 161 "
            pdb=" CB  GLN B 161 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.33    0.19 2.00e-01 2.50e+01 8.57e-01
  chirality pdb=" C2' SAM B 401 "
            pdb=" C1' SAM B 401 "
            pdb=" C3' SAM B 401 "
            pdb=" O2' SAM B 401 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.76   -2.59   -0.17 2.00e-01 2.50e+01 7.07e-01
  ... (remaining 778 not shown)

  Planarity restraints: 909
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   ILE A 112 "    0.036 5.00e-02 4.00e+02   5.39e-02 4.64e+00
        pdb=" N   PRO A 113 "   -0.093 5.00e-02 4.00e+02
        pdb=" CA  PRO A 113 "    0.027 5.00e-02 4.00e+02
        pdb=" CD  PRO A 113 "    0.030 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   TYR A 352 "    0.035 5.00e-02 4.00e+02   5.33e-02 4.54e+00
        pdb=" N   PRO A 353 "   -0.092 5.00e-02 4.00e+02
        pdb=" CA  PRO A 353 "    0.027 5.00e-02 4.00e+02
        pdb=" CD  PRO A 353 "    0.030 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   ILE A 174 "   -0.024 5.00e-02 4.00e+02   3.69e-02 2.18e+00
        pdb=" N   PRO A 175 "    0.064 5.00e-02 4.00e+02
        pdb=" CA  PRO A 175 "   -0.019 5.00e-02 4.00e+02
        pdb=" CD  PRO A 175 "   -0.020 5.00e-02 4.00e+02
  ... (remaining 906 not shown)

  Histogram of nonbonded interaction distances:
        2.12 -     2.67: 67
        2.67 -     3.23: 4830
        3.23 -     3.79: 7715
        3.79 -     4.34: 11199
        4.34 -     4.90: 17983
  Nonbonded interactions: 41794
  Sorted by model distance:
  nonbonded pdb=" O   LEU C 164 "
            pdb=" OH  TYR C 171 "
     model   vdw
     2.115 3.040
  nonbonded pdb=" NE2 GLN A 380 "
            pdb=" O   GLY B 292 "
     model   vdw
     2.193 3.120
  nonbonded pdb=" OD1 ASN A 210 "
            pdb=" OG1 THR A 361 "
     model   vdw
     2.237 3.040
  nonbonded pdb=" NE1 TRP A 153 "
            pdb=" O   TRP A 187 "
     model   vdw
     2.255 3.120
  nonbonded pdb=" OD2 ASP B 204 "
            pdb=" NH1 ARG B 314 "
     model   vdw
     2.260 3.120
  ... (remaining 41789 not shown)

  NOTE: a complete listing of the restraints can be obtained by requesting
        output of .geo file.
Find NCS groups from input model
Time spend for trying shortcut: 0.00
========== WARNING! ============

  No NCS relation were found !!!

================================

Found NCS groups:
  found none.
Set up NCS constraints
  No NCS constraints will be used in refinement.
Set refine NCS operators
Adjust number of macro_cycles
  Number of macro_cycles: 10
Reset NCS operators
Extract rigid body selections
Check and reset occupancies
  Occupancies: min=1.00 max=1.00 mean=1.00
Load rotamer database and sin/cos tables
Set ADP refinement strategy
  ADPs will be refined as individual isotropic
Make a string to write initial .geo file
Internal consistency checks
Time:
  Set random seed:                         0.000
  Set model cs if undefined:               0.000
  Decide on map wrapping:                  0.000
  Normalize map: mean=0, sd=1:             0.910
  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:          0.100
  Check model and map are aligned:         0.010
  Set scattering table:                    0.020
  Process input model:                     6.640
  Find NCS groups from input model:        0.020
  Set up NCS constraints:                  0.010
  Set refine NCS operators:                0.000
  Adjust number of macro_cycles:           0.000
  Reset NCS operators:                     0.000
  Extract rigid body selections:           0.000
  Check and reset occupancies:             0.000
  Load rotamer database and sin/cos tables:6.650
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   14.370
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7267
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      :  0.004   0.056   5319  Z= 0.168
  Angle     :  0.651   8.895   7149  Z= 0.340
  Chirality :  0.399  11.090    781
  Planarity :  0.004   0.054    909
  Dihedral  : 14.607  87.381   2062
  Min Nonbonded Distance : 2.115

Molprobity Statistics.
  All-atom Clashscore : 9.82
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  5.00 %
    Favored  : 95.00 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  0.52 %
    Favored  : 99.48 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.81 (0.33), residues: 620
  helix: -0.03 (0.36), residues: 204
  sheet:  0.53 (0.52), residues: 102
  loop : -1.23 (0.34), residues: 314

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.001   0.000   ARG A 349 
 TYR   0.008   0.001   TYR B 258 
 PHE   0.014   0.002   PHE B 158 
 TRP   0.008   0.001   TRP D  50 
 HIS   0.002   0.001   HIS C 169 

Details of bonding type rmsd
  covalent geometry    : bond        0.00362 ( 5319)
  covalent geometry    : angle       0.65079 ( 7149)
  hydrogen bonds       : bond        0.17991 (  188)
  hydrogen bonds       : angle       7.02784 (  528)

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

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

  1240 Ramachandran restraints generated.
    620 Oldfield, 0 Emsley, 620 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1240 Ramachandran restraints generated.
    620 Oldfield, 0 Emsley, 620 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  101 residues out of total 578 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 101
  time to evaluate  : 0.126 
Fit side-chains
REVERT: B  371 GLU cc_start: 0.7804 (mm-30) cc_final: 0.7383 (pp20)
  outliers start: 0
  outliers final: 0
  residues processed: 101
  average time/residue: 0.5926
  time to fit residues: 61.9547
Evaluate side-chains
  79 residues out of total 578 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 79
  time to evaluate  : 0.134 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 62
   random chunks:
   chunk 54 optimal weight:    3.9990
   chunk 24 optimal weight:    3.9990
   chunk 48 optimal weight:    2.9990
   chunk 56 optimal weight:    3.9990
   chunk 26 optimal weight:    1.9990
   chunk 2 optimal weight:    1.9990
   chunk 16 optimal weight:    2.9990
   chunk 61 optimal weight:    2.9990
   chunk 32 optimal weight:    0.5980
   chunk 31 optimal weight:    3.9990
   chunk 25 optimal weight:    0.9990
   overall best weight:    1.7188

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

Flipped N/Q/H residues before XYZ refinement:
A 181 ASN
A 334 ASN
** C 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
D  38 ASN
D 128 ASN

Total number of N/Q/H flips: 4

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4321 r_free = 0.4321 target = 0.193027 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 31)----------------|
| r_work = 0.3903 r_free = 0.3903 target = 0.149283 restraints weight = 5982.900|
|-----------------------------------------------------------------------------|
r_work (start): 0.3913 rms_B_bonded: 2.38
r_work: 0.3730 rms_B_bonded: 2.78 restraints_weight: 0.5000
r_work: 0.3609 rms_B_bonded: 4.47 restraints_weight: 0.2500
r_work (final): 0.3609
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7649
moved from start:          0.1360

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.038   5319  Z= 0.191
  Angle     :  0.638   6.254   7149  Z= 0.341
  Chirality :  0.044   0.151    781
  Planarity :  0.005   0.059    909
  Dihedral  :  7.141  58.426    707
  Min Nonbonded Distance : 2.310

Molprobity Statistics.
  All-atom Clashscore : 9.72
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  5.16 %
    Favored  : 94.84 %
  Rotamer:
    Outliers :  2.77 %
    Allowed  : 12.13 %
    Favored  : 85.10 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.85 (0.33), residues: 620
  helix:  0.08 (0.36), residues: 212
  sheet:  0.50 (0.50), residues: 103
  loop : -1.41 (0.34), residues: 305

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.004   0.001   ARG A 359 
 TYR   0.010   0.002   TYR A 407 
 PHE   0.016   0.002   PHE B 250 
 TRP   0.012   0.002   TRP B 212 
 HIS   0.003   0.001   HIS B 291 

Details of bonding type rmsd
  covalent geometry    : bond        0.00446 ( 5319)
  covalent geometry    : angle       0.63803 ( 7149)
  hydrogen bonds       : bond        0.04883 (  188)
  hydrogen bonds       : angle       5.69148 (  528)

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

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

  1240 Ramachandran restraints generated.
    620 Oldfield, 0 Emsley, 620 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1240 Ramachandran restraints generated.
    620 Oldfield, 0 Emsley, 620 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  93 residues out of total 578 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 16
    poor density    : 77
  time to evaluate  : 0.211 
Fit side-chains
REVERT: A  152 LEU cc_start: 0.8081 (OUTLIER) cc_final: 0.7819 (tp)
REVERT: A  326 GLN cc_start: 0.6554 (OUTLIER) cc_final: 0.6143 (pt0)
REVERT: A  381 ARG cc_start: 0.8155 (mmm-85) cc_final: 0.7641 (mmt-90)
REVERT: B  289 LYS cc_start: 0.7942 (OUTLIER) cc_final: 0.7659 (mppt)
REVERT: D   63 GLU cc_start: 0.6941 (tm-30) cc_final: 0.6664 (pp20)
REVERT: D   88 GLU cc_start: 0.6227 (OUTLIER) cc_final: 0.5968 (pm20)
REVERT: D  110 GLU cc_start: 0.6425 (OUTLIER) cc_final: 0.6129 (mp0)
REVERT: D  114 GLU cc_start: 0.5499 (OUTLIER) cc_final: 0.4976 (tt0)
  outliers start: 16
  outliers final: 3
  residues processed: 82
  average time/residue: 0.5550
  time to fit residues: 47.4133
Evaluate side-chains
  84 residues out of total 578 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 9
    poor density    : 75
  time to evaluate  : 0.158 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  152 LEU
Chi-restraints excluded: chain A residue  326 GLN
Chi-restraints excluded: chain A residue  384 ASP
Chi-restraints excluded: chain B residue  183 VAL
Chi-restraints excluded: chain B residue  284 ASN
Chi-restraints excluded: chain B residue  289 LYS
Chi-restraints excluded: chain D residue   88 GLU
Chi-restraints excluded: chain D residue  110 GLU
Chi-restraints excluded: chain D residue  114 GLU
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 62
   random chunks:
   chunk 50 optimal weight:    1.9990
   chunk 24 optimal weight:    4.9990
   chunk 14 optimal weight:    3.9990
   chunk 26 optimal weight:    3.9990
   chunk 48 optimal weight:    2.9990
   chunk 8 optimal weight:    0.6980
   chunk 35 optimal weight:    0.9980
   chunk 40 optimal weight:    0.2980
   chunk 28 optimal weight:    0.6980
   chunk 56 optimal weight:    0.1980
   chunk 39 optimal weight:    0.8980
   overall best weight:    0.5580

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

Flipped N/Q/H residues before XYZ refinement:
B 213 GLN
** C 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
D  38 ASN
D 128 ASN

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4346 r_free = 0.4346 target = 0.196079 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 31)----------------|
| r_work = 0.3939 r_free = 0.3939 target = 0.152591 restraints weight = 5993.339|
|-----------------------------------------------------------------------------|
r_work (start): 0.3947 rms_B_bonded: 2.38
r_work: 0.3770 rms_B_bonded: 2.80 restraints_weight: 0.5000
r_work: 0.3651 rms_B_bonded: 4.51 restraints_weight: 0.2500
r_work (final): 0.3651
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7580
moved from start:          0.1541

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.036   5319  Z= 0.108
  Angle     :  0.519   5.509   7149  Z= 0.280
  Chirality :  0.040   0.135    781
  Planarity :  0.004   0.052    909
  Dihedral  :  6.503  56.155    707
  Min Nonbonded Distance : 2.443

Molprobity Statistics.
  All-atom Clashscore : 7.82
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.19 %
    Favored  : 95.81 %
  Rotamer:
    Outliers :  2.95 %
    Allowed  : 14.73 %
    Favored  : 82.32 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.67 (0.33), residues: 620
  helix:  0.27 (0.36), residues: 219
  sheet:  0.78 (0.50), residues: 104
  loop : -1.46 (0.33), residues: 297

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG B 314 
 TYR   0.007   0.001   TYR B 258 
 PHE   0.015   0.001   PHE B 158 
 TRP   0.008   0.001   TRP B 212 
 HIS   0.003   0.001   HIS B 291 

Details of bonding type rmsd
  covalent geometry    : bond        0.00241 ( 5319)
  covalent geometry    : angle       0.51858 ( 7149)
  hydrogen bonds       : bond        0.03811 (  188)
  hydrogen bonds       : angle       5.28789 (  528)

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

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

  1240 Ramachandran restraints generated.
    620 Oldfield, 0 Emsley, 620 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1240 Ramachandran restraints generated.
    620 Oldfield, 0 Emsley, 620 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  96 residues out of total 578 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 17
    poor density    : 79
  time to evaluate  : 0.206 
Fit side-chains
REVERT: A  223 GLN cc_start: 0.6949 (OUTLIER) cc_final: 0.6352 (mt0)
REVERT: A  381 ARG cc_start: 0.8197 (mmm-85) cc_final: 0.7755 (mmt-90)
REVERT: B  171 MET cc_start: 0.5635 (pmm) cc_final: 0.5091 (pp-130)
REVERT: B  289 LYS cc_start: 0.7843 (OUTLIER) cc_final: 0.7554 (mppt)
REVERT: B  371 GLU cc_start: 0.8056 (mm-30) cc_final: 0.7120 (pp20)
REVERT: B  372 LEU cc_start: 0.7850 (OUTLIER) cc_final: 0.7121 (tp)
REVERT: D  110 GLU cc_start: 0.6471 (OUTLIER) cc_final: 0.6162 (mp0)
REVERT: D  114 GLU cc_start: 0.5422 (OUTLIER) cc_final: 0.4855 (tt0)
  outliers start: 17
  outliers final: 6
  residues processed: 84
  average time/residue: 0.6147
  time to fit residues: 53.6607
Evaluate side-chains
  79 residues out of total 578 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 11
    poor density    : 68
  time to evaluate  : 0.211 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  223 GLN
Chi-restraints excluded: chain A residue  384 ASP
Chi-restraints excluded: chain B residue  183 VAL
Chi-restraints excluded: chain B residue  208 MET
Chi-restraints excluded: chain B residue  284 ASN
Chi-restraints excluded: chain B residue  289 LYS
Chi-restraints excluded: chain B residue  310 VAL
Chi-restraints excluded: chain B residue  332 SER
Chi-restraints excluded: chain B residue  372 LEU
Chi-restraints excluded: chain D residue  110 GLU
Chi-restraints excluded: chain D residue  114 GLU
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 62
   random chunks:
   chunk 27 optimal weight:    1.9990
   chunk 9 optimal weight:    3.9990
   chunk 51 optimal weight:    6.9990
   chunk 56 optimal weight:    4.9990
   chunk 40 optimal weight:    3.9990
   chunk 2 optimal weight:    6.9990
   chunk 13 optimal weight:    0.5980
   chunk 10 optimal weight:    1.9990
   chunk 35 optimal weight:    0.8980
   chunk 45 optimal weight:    4.9990
   chunk 1 optimal weight:    0.9980
   overall best weight:    1.2984

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

Flipped N/Q/H residues before XYZ refinement:
** C 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
D  38 ASN
D 128 ASN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4321 r_free = 0.4321 target = 0.193319 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 46)----------------|
| r_work = 0.3820 r_free = 0.3820 target = 0.143957 restraints weight = 5899.581|
|-----------------------------------------------------------------------------|
r_work (start): 0.3857 rms_B_bonded: 2.32
r_work: 0.3740 rms_B_bonded: 2.81 restraints_weight: 0.5000
r_work: 0.3619 rms_B_bonded: 4.51 restraints_weight: 0.2500
r_work (final): 0.3619
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7617
moved from start:          0.1766

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.037   5319  Z= 0.152
  Angle     :  0.554   5.198   7149  Z= 0.300
  Chirality :  0.041   0.145    781
  Planarity :  0.004   0.054    909
  Dihedral  :  6.494  54.992    707
  Min Nonbonded Distance : 2.439

Molprobity Statistics.
  All-atom Clashscore : 8.39
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.52 %
    Favored  : 95.48 %
  Rotamer:
    Outliers :  4.16 %
    Allowed  : 16.12 %
    Favored  : 79.72 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.49 (0.33), residues: 620
  helix:  0.38 (0.37), residues: 213
  sheet:  0.83 (0.50), residues: 102
  loop : -1.25 (0.34), residues: 305

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG A 359 
 TYR   0.009   0.001   TYR B 153 
 PHE   0.013   0.002   PHE B 250 
 TRP   0.009   0.001   TRP B 212 
 HIS   0.004   0.001   HIS B 291 

Details of bonding type rmsd
  covalent geometry    : bond        0.00352 ( 5319)
  covalent geometry    : angle       0.55408 ( 7149)
  hydrogen bonds       : bond        0.04047 (  188)
  hydrogen bonds       : angle       5.25420 (  528)

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

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

  1240 Ramachandran restraints generated.
    620 Oldfield, 0 Emsley, 620 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1240 Ramachandran restraints generated.
    620 Oldfield, 0 Emsley, 620 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  98 residues out of total 578 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 24
    poor density    : 74
  time to evaluate  : 0.177 
Fit side-chains
REVERT: A  152 LEU cc_start: 0.8057 (OUTLIER) cc_final: 0.7781 (tp)
REVERT: A  223 GLN cc_start: 0.6986 (OUTLIER) cc_final: 0.6391 (mt0)
REVERT: A  381 ARG cc_start: 0.8253 (mmm-85) cc_final: 0.7935 (mmt-90)
REVERT: B  289 LYS cc_start: 0.7871 (OUTLIER) cc_final: 0.7579 (mppt)
REVERT: B  372 LEU cc_start: 0.7958 (OUTLIER) cc_final: 0.7315 (tp)
REVERT: D   88 GLU cc_start: 0.6335 (OUTLIER) cc_final: 0.5958 (pm20)
REVERT: D  110 GLU cc_start: 0.6505 (OUTLIER) cc_final: 0.6211 (mp0)
REVERT: D  114 GLU cc_start: 0.5406 (OUTLIER) cc_final: 0.4886 (tt0)
  outliers start: 24
  outliers final: 9
  residues processed: 84
  average time/residue: 0.5493
  time to fit residues: 48.0252
Evaluate side-chains
  93 residues out of total 578 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 16
    poor density    : 77
  time to evaluate  : 0.126 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  118 SER
Chi-restraints excluded: chain A residue  152 LEU
Chi-restraints excluded: chain A residue  223 GLN
Chi-restraints excluded: chain A residue  368 ILE
Chi-restraints excluded: chain A residue  384 ASP
Chi-restraints excluded: chain B residue  183 VAL
Chi-restraints excluded: chain B residue  208 MET
Chi-restraints excluded: chain B residue  284 ASN
Chi-restraints excluded: chain B residue  289 LYS
Chi-restraints excluded: chain B residue  310 VAL
Chi-restraints excluded: chain B residue  332 SER
Chi-restraints excluded: chain B residue  372 LEU
Chi-restraints excluded: chain D residue   27 ASN
Chi-restraints excluded: chain D residue   88 GLU
Chi-restraints excluded: chain D residue  110 GLU
Chi-restraints excluded: chain D residue  114 GLU
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 62
   random chunks:
   chunk 8 optimal weight:    0.8980
   chunk 5 optimal weight:    4.9990
   chunk 59 optimal weight:   10.0000
   chunk 19 optimal weight:    3.9990
   chunk 56 optimal weight:    5.9990
   chunk 35 optimal weight:    3.9990
   chunk 16 optimal weight:    1.9990
   chunk 18 optimal weight:    4.9990
   chunk 25 optimal weight:    8.9990
   chunk 7 optimal weight:    0.6980
   chunk 30 optimal weight:    0.8980
   overall best weight:    1.6984

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

Flipped N/Q/H residues before XYZ refinement:
A  99 ASN
B 161 GLN
** C 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
D  38 ASN
D 128 ASN

Total number of N/Q/H flips: 4

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4307 r_free = 0.4307 target = 0.191055 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 56)----------------|
| r_work = 0.3822 r_free = 0.3822 target = 0.143186 restraints weight = 6138.120|
|-----------------------------------------------------------------------------|
r_work (start): 0.3825 rms_B_bonded: 2.30
r_work: 0.3709 rms_B_bonded: 2.76 restraints_weight: 0.5000
r_work: 0.3587 rms_B_bonded: 4.45 restraints_weight: 0.2500
r_work (final): 0.3587
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7628
moved from start:          0.1865

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.046   5319  Z= 0.183
  Angle     :  0.589   7.042   7149  Z= 0.318
  Chirality :  0.043   0.147    781
  Planarity :  0.004   0.055    909
  Dihedral  :  6.559  52.118    707
  Min Nonbonded Distance : 2.429

Molprobity Statistics.
  All-atom Clashscore : 9.15
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  5.48 %
    Favored  : 94.52 %
  Rotamer:
    Outliers :  3.99 %
    Allowed  : 17.16 %
    Favored  : 78.86 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.58 (0.33), residues: 620
  helix:  0.34 (0.37), residues: 207
  sheet:  0.71 (0.52), residues: 99
  loop : -1.25 (0.34), residues: 314

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.003   0.000   ARG B 197 
 TYR   0.012   0.001   TYR B 153 
 PHE   0.014   0.002   PHE B 250 
 TRP   0.012   0.002   TRP B 212 
 HIS   0.003   0.001   HIS B 291 

Details of bonding type rmsd
  covalent geometry    : bond        0.00431 ( 5319)
  covalent geometry    : angle       0.58903 ( 7149)
  hydrogen bonds       : bond        0.04247 (  188)
  hydrogen bonds       : angle       5.32561 (  528)

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

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

  1240 Ramachandran restraints generated.
    620 Oldfield, 0 Emsley, 620 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1240 Ramachandran restraints generated.
    620 Oldfield, 0 Emsley, 620 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  96 residues out of total 578 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 23
    poor density    : 73
  time to evaluate  : 0.211 
Fit side-chains
REVERT: A  152 LEU cc_start: 0.8126 (OUTLIER) cc_final: 0.7839 (tp)
REVERT: A  223 GLN cc_start: 0.7012 (OUTLIER) cc_final: 0.6417 (mt0)
REVERT: A  381 ARG cc_start: 0.8165 (mmm-85) cc_final: 0.7855 (mmt-90)
REVERT: A  429 MET cc_start: 0.8708 (OUTLIER) cc_final: 0.7538 (mtp)
REVERT: B  171 MET cc_start: 0.5705 (pmm) cc_final: 0.5075 (pp-130)
REVERT: B  372 LEU cc_start: 0.8022 (OUTLIER) cc_final: 0.7392 (tp)
REVERT: D   63 GLU cc_start: 0.6202 (pp20) cc_final: 0.5935 (tm-30)
REVERT: D   84 ILE cc_start: 0.5926 (OUTLIER) cc_final: 0.5610 (tp)
REVERT: D   88 GLU cc_start: 0.6355 (OUTLIER) cc_final: 0.5897 (pm20)
REVERT: D  110 GLU cc_start: 0.6380 (OUTLIER) cc_final: 0.6098 (mp0)
REVERT: D  114 GLU cc_start: 0.5430 (OUTLIER) cc_final: 0.4929 (tt0)
  outliers start: 23
  outliers final: 9
  residues processed: 82
  average time/residue: 0.5535
  time to fit residues: 47.2637
Evaluate side-chains
  93 residues out of total 578 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 17
    poor density    : 76
  time to evaluate  : 0.182 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  118 SER
Chi-restraints excluded: chain A residue  152 LEU
Chi-restraints excluded: chain A residue  223 GLN
Chi-restraints excluded: chain A residue  368 ILE
Chi-restraints excluded: chain A residue  384 ASP
Chi-restraints excluded: chain A residue  429 MET
Chi-restraints excluded: chain B residue  183 VAL
Chi-restraints excluded: chain B residue  208 MET
Chi-restraints excluded: chain B residue  284 ASN
Chi-restraints excluded: chain B residue  310 VAL
Chi-restraints excluded: chain B residue  332 SER
Chi-restraints excluded: chain B residue  372 LEU
Chi-restraints excluded: chain D residue   27 ASN
Chi-restraints excluded: chain D residue   84 ILE
Chi-restraints excluded: chain D residue   88 GLU
Chi-restraints excluded: chain D residue  110 GLU
Chi-restraints excluded: chain D residue  114 GLU
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 62
   random chunks:
   chunk 58 optimal weight:    6.9990
   chunk 20 optimal weight:    0.0670
   chunk 52 optimal weight:    3.9990
   chunk 8 optimal weight:    0.5980
   chunk 4 optimal weight:    0.9980
   chunk 43 optimal weight:    3.9990
   chunk 37 optimal weight:    3.9990
   chunk 10 optimal weight:    0.6980
   chunk 6 optimal weight:    4.9990
   chunk 42 optimal weight:    1.9990
   chunk 55 optimal weight:    2.9990
   overall best weight:    0.8720

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

Flipped N/Q/H residues before XYZ refinement:
** C 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
D  38 ASN
D 128 ASN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4334 r_free = 0.4334 target = 0.193524 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 55)----------------|
| r_work = 0.3849 r_free = 0.3849 target = 0.145534 restraints weight = 6105.391|
|-----------------------------------------------------------------------------|
r_work (start): 0.3851 rms_B_bonded: 2.32
r_work: 0.3737 rms_B_bonded: 2.79 restraints_weight: 0.5000
r_work: 0.3617 rms_B_bonded: 4.50 restraints_weight: 0.2500
r_work (final): 0.3617
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7587
moved from start:          0.1941

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.039   5319  Z= 0.122
  Angle     :  0.521   5.374   7149  Z= 0.283
  Chirality :  0.041   0.137    781
  Planarity :  0.004   0.053    909
  Dihedral  :  6.162  45.088    707
  Min Nonbonded Distance : 2.420

Molprobity Statistics.
  All-atom Clashscore : 7.82
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.19 %
    Favored  : 95.81 %
  Rotamer:
    Outliers :  3.29 %
    Allowed  : 18.20 %
    Favored  : 78.51 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.35 (0.33), residues: 620
  helix:  0.51 (0.37), residues: 207
  sheet:  0.94 (0.51), residues: 97
  loop : -1.13 (0.34), residues: 316

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.001   0.000   ARG B 314 
 TYR   0.008   0.001   TYR B 153 
 PHE   0.015   0.001   PHE A 330 
 TRP   0.010   0.001   TRP B 212 
 HIS   0.002   0.001   HIS B 291 

Details of bonding type rmsd
  covalent geometry    : bond        0.00282 ( 5319)
  covalent geometry    : angle       0.52082 ( 7149)
  hydrogen bonds       : bond        0.03666 (  188)
  hydrogen bonds       : angle       5.10842 (  528)

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

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

  1240 Ramachandran restraints generated.
    620 Oldfield, 0 Emsley, 620 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1240 Ramachandran restraints generated.
    620 Oldfield, 0 Emsley, 620 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  90 residues out of total 578 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 71
  time to evaluate  : 0.213 
Fit side-chains
REVERT: A  223 GLN cc_start: 0.6948 (OUTLIER) cc_final: 0.6375 (mt0)
REVERT: B  207 MET cc_start: 0.8379 (OUTLIER) cc_final: 0.8109 (tpp)
REVERT: B  372 LEU cc_start: 0.7950 (OUTLIER) cc_final: 0.7315 (tp)
REVERT: D   63 GLU cc_start: 0.6229 (pp20) cc_final: 0.5880 (tm-30)
REVERT: D   84 ILE cc_start: 0.5870 (OUTLIER) cc_final: 0.5561 (tp)
REVERT: D   88 GLU cc_start: 0.6401 (OUTLIER) cc_final: 0.5918 (pm20)
REVERT: D  114 GLU cc_start: 0.5422 (OUTLIER) cc_final: 0.4925 (tt0)
  outliers start: 19
  outliers final: 8
  residues processed: 77
  average time/residue: 0.5179
  time to fit residues: 41.4792
Evaluate side-chains
  87 residues out of total 578 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 14
    poor density    : 73
  time to evaluate  : 0.148 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  118 SER
Chi-restraints excluded: chain A residue  223 GLN
Chi-restraints excluded: chain A residue  384 ASP
Chi-restraints excluded: chain B residue  183 VAL
Chi-restraints excluded: chain B residue  207 MET
Chi-restraints excluded: chain B residue  264 MET
Chi-restraints excluded: chain B residue  284 ASN
Chi-restraints excluded: chain B residue  310 VAL
Chi-restraints excluded: chain B residue  332 SER
Chi-restraints excluded: chain B residue  372 LEU
Chi-restraints excluded: chain D residue   27 ASN
Chi-restraints excluded: chain D residue   84 ILE
Chi-restraints excluded: chain D residue   88 GLU
Chi-restraints excluded: chain D residue  114 GLU
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 62
   random chunks:
   chunk 52 optimal weight:    4.9990
   chunk 10 optimal weight:    0.7980
   chunk 31 optimal weight:    2.9990
   chunk 25 optimal weight:    2.9990
   chunk 58 optimal weight:    4.9990
   chunk 8 optimal weight:    0.7980
   chunk 49 optimal weight:    1.9990
   chunk 4 optimal weight:    0.8980
   chunk 51 optimal weight:    2.9990
   chunk 7 optimal weight:    1.9990
   chunk 57 optimal weight:    0.9980
   overall best weight:    1.0982

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

Flipped N/Q/H residues before XYZ refinement:
B 348 ASN
** C 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
D 128 ASN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4316 r_free = 0.4316 target = 0.192091 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 54)----------------|
| r_work = 0.3829 r_free = 0.3829 target = 0.144153 restraints weight = 6184.716|
|-----------------------------------------------------------------------------|
r_work (start): 0.3840 rms_B_bonded: 2.32
r_work: 0.3726 rms_B_bonded: 2.78 restraints_weight: 0.5000
r_work: 0.3606 rms_B_bonded: 4.49 restraints_weight: 0.2500
r_work (final): 0.3606
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7601
moved from start:          0.2032

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.040   5319  Z= 0.139
  Angle     :  0.552   8.302   7149  Z= 0.296
  Chirality :  0.041   0.142    781
  Planarity :  0.004   0.053    909
  Dihedral  :  6.122  45.127    707
  Min Nonbonded Distance : 2.371

Molprobity Statistics.
  All-atom Clashscore : 8.20
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.84 %
    Favored  : 95.16 %
  Rotamer:
    Outliers :  4.68 %
    Allowed  : 16.81 %
    Favored  : 78.51 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.56 (0.33), residues: 620
  helix:  0.34 (0.36), residues: 213
  sheet:  0.75 (0.50), residues: 103
  loop : -1.30 (0.34), residues: 304

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG A 359 
 TYR   0.007   0.001   TYR B 153 
 PHE   0.013   0.002   PHE B 250 
 TRP   0.010   0.001   TRP B 212 
 HIS   0.004   0.001   HIS B 291 

Details of bonding type rmsd
  covalent geometry    : bond        0.00325 ( 5319)
  covalent geometry    : angle       0.55218 ( 7149)
  hydrogen bonds       : bond        0.03802 (  188)
  hydrogen bonds       : angle       5.11714 (  528)

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

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

  1240 Ramachandran restraints generated.
    620 Oldfield, 0 Emsley, 620 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1240 Ramachandran restraints generated.
    620 Oldfield, 0 Emsley, 620 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  102 residues out of total 578 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 27
    poor density    : 75
  time to evaluate  : 0.273 
Fit side-chains
REVERT: A  152 LEU cc_start: 0.8115 (OUTLIER) cc_final: 0.7837 (tp)
REVERT: A  180 LYS cc_start: 0.7585 (OUTLIER) cc_final: 0.7258 (mmmm)
REVERT: A  223 GLN cc_start: 0.6980 (OUTLIER) cc_final: 0.6400 (mt0)
REVERT: B  160 GLU cc_start: 0.6153 (tp30) cc_final: 0.5919 (tp30)
REVERT: B  171 MET cc_start: 0.5672 (pmm) cc_final: 0.5001 (pp-130)
REVERT: B  207 MET cc_start: 0.8384 (OUTLIER) cc_final: 0.8128 (tpp)
REVERT: B  371 GLU cc_start: 0.8041 (mm-30) cc_final: 0.7115 (pp20)
REVERT: B  372 LEU cc_start: 0.7988 (OUTLIER) cc_final: 0.7252 (tp)
REVERT: D   63 GLU cc_start: 0.6253 (pp20) cc_final: 0.5907 (tm-30)
REVERT: D   84 ILE cc_start: 0.5999 (OUTLIER) cc_final: 0.5695 (tp)
REVERT: D   88 GLU cc_start: 0.6493 (OUTLIER) cc_final: 0.6067 (pm20)
REVERT: D  110 GLU cc_start: 0.6330 (OUTLIER) cc_final: 0.6022 (mp0)
REVERT: D  114 GLU cc_start: 0.5368 (OUTLIER) cc_final: 0.4838 (tt0)
  outliers start: 27
  outliers final: 10
  residues processed: 88
  average time/residue: 0.5908
  time to fit residues: 53.8699
Evaluate side-chains
  92 residues out of total 578 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 73
  time to evaluate  : 0.143 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  118 SER
Chi-restraints excluded: chain A residue  152 LEU
Chi-restraints excluded: chain A residue  180 LYS
Chi-restraints excluded: chain A residue  223 GLN
Chi-restraints excluded: chain A residue  368 ILE
Chi-restraints excluded: chain A residue  384 ASP
Chi-restraints excluded: chain B residue  183 VAL
Chi-restraints excluded: chain B residue  207 MET
Chi-restraints excluded: chain B residue  264 MET
Chi-restraints excluded: chain B residue  284 ASN
Chi-restraints excluded: chain B residue  310 VAL
Chi-restraints excluded: chain B residue  332 SER
Chi-restraints excluded: chain B residue  372 LEU
Chi-restraints excluded: chain D residue   27 ASN
Chi-restraints excluded: chain D residue   84 ILE
Chi-restraints excluded: chain D residue   88 GLU
Chi-restraints excluded: chain D residue   93 MET
Chi-restraints excluded: chain D residue  110 GLU
Chi-restraints excluded: chain D residue  114 GLU
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 62
   random chunks:
   chunk 32 optimal weight:    0.0470
   chunk 3 optimal weight:    0.2980
   chunk 38 optimal weight:    3.9990
   chunk 56 optimal weight:    3.9990
   chunk 16 optimal weight:    0.9990
   chunk 33 optimal weight:    0.5980
   chunk 21 optimal weight:    2.9990
   chunk 52 optimal weight:    3.9990
   chunk 51 optimal weight:    0.7980
   chunk 9 optimal weight:    2.9990
   chunk 39 optimal weight:    2.9990
   overall best weight:    0.5480

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

Flipped N/Q/H residues before XYZ refinement:
B 348 ASN
** C 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
D 128 ASN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4333 r_free = 0.4333 target = 0.193851 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 50)----------------|
| r_work = 0.3858 r_free = 0.3858 target = 0.146643 restraints weight = 6117.751|
|-----------------------------------------------------------------------------|
r_work (start): 0.3870 rms_B_bonded: 2.30
r_work: 0.3757 rms_B_bonded: 2.77 restraints_weight: 0.5000
r_work: 0.3637 rms_B_bonded: 4.47 restraints_weight: 0.2500
r_work (final): 0.3637
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7555
moved from start:          0.2139

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.041   5319  Z= 0.107
  Angle     :  0.523   7.498   7149  Z= 0.281
  Chirality :  0.040   0.168    781
  Planarity :  0.004   0.052    909
  Dihedral  :  5.857  45.391    707
  Min Nonbonded Distance : 2.173

Molprobity Statistics.
  All-atom Clashscore : 8.10
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.87 %
    Favored  : 96.13 %
  Rotamer:
    Outliers :  3.81 %
    Allowed  : 18.54 %
    Favored  : 77.64 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.46 (0.33), residues: 620
  helix:  0.40 (0.37), residues: 219
  sheet:  0.90 (0.50), residues: 102
  loop : -1.28 (0.34), residues: 299

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.003   0.000   ARG A 381 
 TYR   0.006   0.001   TYR B 258 
 PHE   0.010   0.001   PHE B 250 
 TRP   0.009   0.001   TRP B 212 
 HIS   0.003   0.001   HIS B 291 

Details of bonding type rmsd
  covalent geometry    : bond        0.00246 ( 5319)
  covalent geometry    : angle       0.52277 ( 7149)
  hydrogen bonds       : bond        0.03401 (  188)
  hydrogen bonds       : angle       4.96840 (  528)

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

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

  1240 Ramachandran restraints generated.
    620 Oldfield, 0 Emsley, 620 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1240 Ramachandran restraints generated.
    620 Oldfield, 0 Emsley, 620 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  93 residues out of total 578 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 22
    poor density    : 71
  time to evaluate  : 0.229 
Fit side-chains
REVERT: A  152 LEU cc_start: 0.8054 (OUTLIER) cc_final: 0.7785 (tp)
REVERT: A  180 LYS cc_start: 0.7536 (OUTLIER) cc_final: 0.7219 (mmmm)
REVERT: A  223 GLN cc_start: 0.6904 (OUTLIER) cc_final: 0.6374 (mt0)
REVERT: B  160 GLU cc_start: 0.6192 (tp30) cc_final: 0.5946 (tp30)
REVERT: B  171 MET cc_start: 0.5700 (pmm) cc_final: 0.5078 (pp-130)
REVERT: B  207 MET cc_start: 0.8360 (OUTLIER) cc_final: 0.8073 (tpp)
REVERT: B  371 GLU cc_start: 0.8038 (mm-30) cc_final: 0.7102 (pp20)
REVERT: B  372 LEU cc_start: 0.7910 (OUTLIER) cc_final: 0.7174 (tp)
REVERT: D   84 ILE cc_start: 0.5961 (OUTLIER) cc_final: 0.5655 (tp)
REVERT: D   88 GLU cc_start: 0.6520 (OUTLIER) cc_final: 0.6107 (pm20)
REVERT: D  114 GLU cc_start: 0.5434 (OUTLIER) cc_final: 0.4933 (tt0)
  outliers start: 22
  outliers final: 7
  residues processed: 81
  average time/residue: 0.5505
  time to fit residues: 46.3482
Evaluate side-chains
  85 residues out of total 578 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 15
    poor density    : 70
  time to evaluate  : 0.158 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  118 SER
Chi-restraints excluded: chain A residue  152 LEU
Chi-restraints excluded: chain A residue  180 LYS
Chi-restraints excluded: chain A residue  223 GLN
Chi-restraints excluded: chain A residue  368 ILE
Chi-restraints excluded: chain B residue  183 VAL
Chi-restraints excluded: chain B residue  207 MET
Chi-restraints excluded: chain B residue  284 ASN
Chi-restraints excluded: chain B residue  310 VAL
Chi-restraints excluded: chain B residue  332 SER
Chi-restraints excluded: chain B residue  372 LEU
Chi-restraints excluded: chain D residue   84 ILE
Chi-restraints excluded: chain D residue   88 GLU
Chi-restraints excluded: chain D residue   93 MET
Chi-restraints excluded: chain D residue  114 GLU
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 62
   random chunks:
   chunk 6 optimal weight:    0.8980
   chunk 11 optimal weight:    3.9990
   chunk 7 optimal weight:    0.9990
   chunk 22 optimal weight:    0.3980
   chunk 43 optimal weight:    2.9990
   chunk 23 optimal weight:    7.9990
   chunk 13 optimal weight:    0.1980
   chunk 50 optimal weight:    4.9990
   chunk 61 optimal weight:    0.0980
   chunk 32 optimal weight:    0.0030
   chunk 57 optimal weight:    0.4980
   overall best weight:    0.2390

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

Flipped N/Q/H residues before XYZ refinement:
B 348 ASN
** C 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
D 128 ASN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4363 r_free = 0.4363 target = 0.197009 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 39)----------------|
| r_work = 0.3897 r_free = 0.3897 target = 0.149982 restraints weight = 6058.145|
|-----------------------------------------------------------------------------|
r_work (start): 0.3901 rms_B_bonded: 2.31
r_work: 0.3790 rms_B_bonded: 2.79 restraints_weight: 0.5000
r_work: 0.3671 rms_B_bonded: 4.52 restraints_weight: 0.2500
r_work (final): 0.3671
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7501
moved from start:          0.2341

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.044   5319  Z= 0.097
  Angle     :  0.506   7.018   7149  Z= 0.273
  Chirality :  0.040   0.135    781
  Planarity :  0.004   0.051    909
  Dihedral  :  5.565  45.788    707
  Min Nonbonded Distance : 2.216

Molprobity Statistics.
  All-atom Clashscore : 7.91
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.71 %
    Favored  : 96.29 %
  Rotamer:
    Outliers :  2.08 %
    Allowed  : 20.28 %
    Favored  : 77.64 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.17 (0.34), residues: 620
  helix:  0.62 (0.37), residues: 219
  sheet:  1.16 (0.50), residues: 100
  loop : -1.12 (0.35), residues: 301

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.003   0.000   ARG A 381 
 TYR   0.015   0.001   TYR A 207 
 PHE   0.012   0.001   PHE B 248 
 TRP   0.007   0.001   TRP D  70 
 HIS   0.003   0.000   HIS B 291 

Details of bonding type rmsd
  covalent geometry    : bond        0.00221 ( 5319)
  covalent geometry    : angle       0.50597 ( 7149)
  hydrogen bonds       : bond        0.03057 (  188)
  hydrogen bonds       : angle       4.86679 (  528)

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

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

  1240 Ramachandran restraints generated.
    620 Oldfield, 0 Emsley, 620 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1240 Ramachandran restraints generated.
    620 Oldfield, 0 Emsley, 620 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  87 residues out of total 578 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 12
    poor density    : 75
  time to evaluate  : 0.175 
Fit side-chains
REVERT: A  381 ARG cc_start: 0.8242 (mmm-85) cc_final: 0.7937 (mmt-90)
REVERT: A  431 GLU cc_start: 0.7598 (tm-30) cc_final: 0.7381 (tm-30)
REVERT: B  171 MET cc_start: 0.5591 (pmm) cc_final: 0.4981 (pp-130)
REVERT: B  207 MET cc_start: 0.8341 (OUTLIER) cc_final: 0.8038 (tpp)
REVERT: B  371 GLU cc_start: 0.8003 (mm-30) cc_final: 0.7066 (pp20)
REVERT: B  372 LEU cc_start: 0.7830 (OUTLIER) cc_final: 0.7075 (tp)
REVERT: D   84 ILE cc_start: 0.5925 (OUTLIER) cc_final: 0.5614 (tp)
REVERT: D   88 GLU cc_start: 0.6518 (OUTLIER) cc_final: 0.6110 (pm20)
REVERT: D  114 GLU cc_start: 0.5418 (OUTLIER) cc_final: 0.4825 (tt0)
  outliers start: 12
  outliers final: 4
  residues processed: 81
  average time/residue: 0.5412
  time to fit residues: 45.5844
Evaluate side-chains
  79 residues out of total 578 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 9
    poor density    : 70
  time to evaluate  : 0.156 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  368 ILE
Chi-restraints excluded: chain B residue  207 MET
Chi-restraints excluded: chain B residue  284 ASN
Chi-restraints excluded: chain B residue  310 VAL
Chi-restraints excluded: chain B residue  332 SER
Chi-restraints excluded: chain B residue  372 LEU
Chi-restraints excluded: chain D residue   84 ILE
Chi-restraints excluded: chain D residue   88 GLU
Chi-restraints excluded: chain D residue  114 GLU
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 62
   random chunks:
   chunk 45 optimal weight:    3.9990
   chunk 44 optimal weight:    2.9990
   chunk 8 optimal weight:    1.9990
   chunk 15 optimal weight:    0.4980
   chunk 35 optimal weight:    0.7980
   chunk 21 optimal weight:    2.9990
   chunk 5 optimal weight:    0.7980
   chunk 20 optimal weight:    0.9980
   chunk 47 optimal weight:    0.5980
   chunk 41 optimal weight:    1.9990
   chunk 3 optimal weight:    1.9990
   overall best weight:    0.7380

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

Flipped N/Q/H residues before XYZ refinement:
A 181 ASN
B 348 ASN
** C 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
D 128 ASN

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4341 r_free = 0.4341 target = 0.194636 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 44)----------------|
| r_work = 0.3867 r_free = 0.3867 target = 0.147439 restraints weight = 6168.592|
|-----------------------------------------------------------------------------|
r_work (start): 0.3871 rms_B_bonded: 2.33
r_work: 0.3761 rms_B_bonded: 2.78 restraints_weight: 0.5000
r_work: 0.3642 rms_B_bonded: 4.50 restraints_weight: 0.2500
r_work (final): 0.3642
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7552
moved from start:          0.2328

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.040   5319  Z= 0.117
  Angle     :  0.522   6.915   7149  Z= 0.285
  Chirality :  0.040   0.139    781
  Planarity :  0.004   0.051    909
  Dihedral  :  5.604  44.094    707
  Min Nonbonded Distance : 2.116

Molprobity Statistics.
  All-atom Clashscore : 8.29
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.03 %
    Favored  : 95.97 %
  Rotamer:
    Outliers :  2.08 %
    Allowed  : 21.14 %
    Favored  : 76.78 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.20 (0.34), residues: 620
  helix:  0.56 (0.37), residues: 219
  sheet:  1.10 (0.50), residues: 101
  loop : -1.09 (0.35), residues: 300

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.003   0.000   ARG A 381 
 TYR   0.006   0.001   TYR B 258 
 PHE   0.017   0.001   PHE A 330 
 TRP   0.007   0.001   TRP B 212 
 HIS   0.004   0.001   HIS B 291 

Details of bonding type rmsd
  covalent geometry    : bond        0.00270 ( 5319)
  covalent geometry    : angle       0.52245 ( 7149)
  hydrogen bonds       : bond        0.03391 (  188)
  hydrogen bonds       : angle       4.86887 (  528)

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

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

  1240 Ramachandran restraints generated.
    620 Oldfield, 0 Emsley, 620 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1240 Ramachandran restraints generated.
    620 Oldfield, 0 Emsley, 620 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  82 residues out of total 578 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 12
    poor density    : 70
  time to evaluate  : 0.243 
Fit side-chains
REVERT: A  381 ARG cc_start: 0.8257 (mmm-85) cc_final: 0.7951 (mmt-90)
REVERT: B  171 MET cc_start: 0.5683 (pmm) cc_final: 0.4991 (pp-130)
REVERT: B  207 MET cc_start: 0.8409 (OUTLIER) cc_final: 0.8117 (tpp)
REVERT: B  371 GLU cc_start: 0.7973 (mm-30) cc_final: 0.7073 (pp20)
REVERT: B  372 LEU cc_start: 0.7897 (OUTLIER) cc_final: 0.7156 (tp)
REVERT: D   63 GLU cc_start: 0.6129 (pp20) cc_final: 0.5810 (tm-30)
REVERT: D   84 ILE cc_start: 0.6048 (OUTLIER) cc_final: 0.5718 (tp)
REVERT: D   88 GLU cc_start: 0.6531 (OUTLIER) cc_final: 0.6128 (pm20)
REVERT: D  114 GLU cc_start: 0.5395 (OUTLIER) cc_final: 0.4889 (tt0)
  outliers start: 12
  outliers final: 4
  residues processed: 75
  average time/residue: 0.5719
  time to fit residues: 44.6262
Evaluate side-chains
  77 residues out of total 578 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 9
    poor density    : 68
  time to evaluate  : 0.141 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain B residue  207 MET
Chi-restraints excluded: chain B residue  284 ASN
Chi-restraints excluded: chain B residue  310 VAL
Chi-restraints excluded: chain B residue  332 SER
Chi-restraints excluded: chain B residue  372 LEU
Chi-restraints excluded: chain D residue   27 ASN
Chi-restraints excluded: chain D residue   84 ILE
Chi-restraints excluded: chain D residue   88 GLU
Chi-restraints excluded: chain D residue  114 GLU
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 62
   random chunks:
   chunk 22 optimal weight:    0.0980
   chunk 56 optimal weight:    0.9990
   chunk 42 optimal weight:    1.9990
   chunk 53 optimal weight:    3.9990
   chunk 31 optimal weight:    3.9990
   chunk 52 optimal weight:    1.9990
   chunk 19 optimal weight:    1.9990
   chunk 3 optimal weight:    0.9990
   chunk 16 optimal weight:    0.7980
   chunk 25 optimal weight:    1.9990
   chunk 29 optimal weight:    0.8980
   overall best weight:    0.7584

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

Flipped N/Q/H residues before XYZ refinement:
B 348 ASN
C 163 ASN
D 128 ASN

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4343 r_free = 0.4343 target = 0.194632 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 45)----------------|
| r_work = 0.3869 r_free = 0.3869 target = 0.147402 restraints weight = 6159.167|
|-----------------------------------------------------------------------------|
r_work (start): 0.3871 rms_B_bonded: 2.31
r_work: 0.3758 rms_B_bonded: 2.80 restraints_weight: 0.5000
r_work: 0.3638 rms_B_bonded: 4.51 restraints_weight: 0.2500
r_work (final): 0.3638
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7552
moved from start:          0.2348

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.040   5319  Z= 0.119
  Angle     :  0.531   6.832   7149  Z= 0.289
  Chirality :  0.040   0.139    781
  Planarity :  0.004   0.050    909
  Dihedral  :  5.615  43.677    707
  Min Nonbonded Distance : 2.125

Molprobity Statistics.
  All-atom Clashscore : 8.20
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.03 %
    Favored  : 95.97 %
  Rotamer:
    Outliers :  2.43 %
    Allowed  : 20.45 %
    Favored  : 77.12 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.28 (0.34), residues: 620
  helix:  0.52 (0.37), residues: 219
  sheet:  1.01 (0.51), residues: 102
  loop : -1.16 (0.35), residues: 299

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.003   0.000   ARG A 381 
 TYR   0.006   0.001   TYR B 258 
 PHE   0.017   0.001   PHE A 330 
 TRP   0.006   0.001   TRP B 212 
 HIS   0.004   0.001   HIS B 291 

Details of bonding type rmsd
  covalent geometry    : bond        0.00277 ( 5319)
  covalent geometry    : angle       0.53100 ( 7149)
  hydrogen bonds       : bond        0.03407 (  188)
  hydrogen bonds       : angle       4.86527 (  528)
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 2250.37 seconds
wall clock time: 38 minutes 53.81 seconds (2333.81 seconds total)