Starting phenix.real_space_refine
on Wed Sep 17 20:00:29 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/8rdy_19078/09_2025/8rdy_19078_trim.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/8rdy_19078/09_2025/8rdy_19078.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=3.33
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/cci-nas-00/data/ceres_data/8rdy_19078/09_2025/8rdy_19078.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/8rdy_19078/09_2025/8rdy_19078.map"
    model {
      file = "/net/cci-nas-00/data/ceres_data/8rdy_19078/09_2025/8rdy_19078_trim.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/8rdy_19078/09_2025/8rdy_19078_trim.cif"
  }
  resolution = 3.33
  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=   0.030
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: 7
    Type Number    sf(0)   Gaussians
     P       2      5.49       5
     Mg      1      5.21       5
     S      24      5.16       5
     C    3483      2.51       5
     N     953      2.21       5
     O    1041      1.98       5
     H    5450      0.53       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 7 residue(s): 0.00s

  Monomer Library directory:
    "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5805/lib/python3.9/site-packages/chem_data/mon_lib"
  Total number of atoms: 10954
  Number of models: 1
  Model: ""
    Number of chains: 3
    Chain: "A"
      Number of atoms: 10712
      Number of conformers: 2
      Conformer: "A"
        Number of residues, atoms: 665, 10664
          Classifications: {'peptide': 665}
          Link IDs: {'PTRANS': 35, 'TRANS': 629}
          Chain breaks: 1
      Conformer: "B"
        Number of residues, atoms: 665, 10664
          Classifications: {'peptide': 665}
          Link IDs: {'PTRANS': 35, 'TRANS': 629}
          Chain breaks: 1
          bond proxies already assigned to first conformer: 10725
    Chain: "B"
      Number of atoms: 214
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 15, 214
          Classifications: {'peptide': 15}
          Link IDs: {'TRANS': 14}
          Unresolved non-hydrogen bonds: 17
          Unresolved non-hydrogen angles: 24
          Unresolved non-hydrogen dihedrals: 19
          Planarities with less than four sites: {'TRP:plan': 1, 'HIS:plan': 1}
          Unresolved non-hydrogen planarities: 14
    Chain: "A"
      Number of atoms: 28
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 2, 28
          Unusual residues: {' MG': 1, 'ADP': 1}
          Classifications: {'undetermined': 2}
          Link IDs: {None: 1}
  Residues with excluded nonbonded symmetry interactions: 2
    residue:
      pdb=" N  AARG A 270 " occ=0.48
      ... (46 atoms not shown)
      pdb="HH22BARG A 270 " occ=0.52
    residue:
      pdb=" N  AARG A 430 " occ=0.73
      ... (46 atoms not shown)
      pdb="HH22BARG A 430 " occ=0.27
  Time building chain proxies: 3.53, per 1000 atoms: 0.32
  Number of scatterers: 10954
  At special positions: 0
  Unit cell: (63.84, 84, 105, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 7
    Type Number    sf(0)
     S      24     16.00
     P       2     15.00
     Mg      1     11.99
     O    1041      8.00
     N     953      7.00
     C    3483      6.00
     H    5450      1.00
    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: 0.87
  Conformation dependent library (CDL) restraints added in 569.2 milliseconds
  
  Enol-peptide restraints added in 953.7 nanoseconds
  

  1360 Ramachandran restraints generated.
    680 Oldfield, 0 Emsley, 680 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  1292

  Finding SS restraints...
    Secondary structure from input PDB file:
      29 helices and 4 sheets defined
      48.7% alpha, 15.0% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 0.34
  Creating SS restraints...
    Processing helix  chain 'A' and resid 59 through 68
      removed outlier: 3.509A  pdb=" N   ASP A  68 " --> pdb=" O   GLN A  64 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 80 through 91
    Processing helix  chain 'A' and resid 93 through 108
      removed outlier: 4.075A  pdb=" N   ALA A  97 " --> pdb=" O   LEU A  93 " (cutoff:3.500A)
      removed outlier: 3.735A  pdb=" N   GLN A  98 " --> pdb=" O   PRO A  94 " (cutoff:3.500A)
      removed outlier: 5.013A  pdb=" N   ASP A 100 " --> pdb=" O   HIS A  96 " (cutoff:3.500A)
      removed outlier: 5.592A  pdb=" N   GLU A 101 " --> pdb=" O   ALA A  97 " (cutoff:3.500A)
      removed outlier: 3.893A  pdb=" N   ASN A 108 " --> pdb=" O   LYS A 104 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 125 through 135
    Processing helix  chain 'A' and resid 136 through 139
    Processing helix  chain 'A' and resid 149 through 164
    Processing helix  chain 'A' and resid 193 through 203
    Processing helix  chain 'A' and resid 221 through 238
      removed outlier: 3.887A  pdb=" N   GLN A 233 " --> pdb=" O   GLY A 229 " (cutoff:3.500A)
      removed outlier: 4.611A  pdb=" N   LYS A 236 " --> pdb=" O   LYS A 232 " (cutoff:3.500A)
      removed outlier: 3.923A  pdb=" N   ARG A 237 " --> pdb=" O   GLN A 233 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 252 through 259
    Processing helix  chain 'A' and resid 285 through 301
      removed outlier: 3.570A  pdb=" N   SER A 289 " --> pdb=" O   ASP A 285 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 312 through 335
    Processing helix  chain 'A' and resid 349 through 354
    Processing helix  chain 'A' and resid 355 through 358
    Processing helix  chain 'A' and resid 417 through 427
    Processing helix  chain 'A' and resid 441 through 448
    Processing helix  chain 'A' and resid 455 through 460
      removed outlier: 4.173A  pdb=" N   SER A 460 " --> pdb=" O   ILE A 457 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 461 through 472
      removed outlier: 3.675A  pdb=" N   THR A 465 " --> pdb=" O   ASN A 461 " (cutoff:3.500A)
      removed outlier: 3.546A  pdb=" N   VAL A 466 " --> pdb=" O   LEU A 462 " (cutoff:3.500A)
      removed outlier: 3.649A  pdb=" N   LYS A 471 " --> pdb=" O   LEU A 467 " (cutoff:3.500A)
      removed outlier: 3.668A  pdb=" N   LEU A 472 " --> pdb=" O   GLU A 468 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 487 through 501
    Processing helix  chain 'A' and resid 511 through 520
      removed outlier: 3.850A  pdb=" N   PHE A 520 " --> pdb=" O   LEU A 516 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 523 through 533
    Processing helix  chain 'A' and resid 534 through 537
      removed outlier: 3.526A  pdb=" N   GLN A 537 " --> pdb=" O   PHE A 534 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'A' and resid 534 through 537'
    Processing helix  chain 'A' and resid 538 through 550
    Processing helix  chain 'A' and resid 561 through 573
      removed outlier: 3.855A  pdb=" N   PHE A 572 " --> pdb=" O   ALA A 568 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 577 through 590
      removed outlier: 3.886A  pdb=" N   THR A 581 " --> pdb=" O   GLY A 577 " (cutoff:3.500A)
      removed outlier: 3.802A  pdb=" N   LEU A 582 " --> pdb=" O   ASP A 578 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 591 through 598
    Processing helix  chain 'A' and resid 598 through 606
    Processing helix  chain 'A' and resid 609 through 631
    Processing helix  chain 'A' and resid 643 through 654
    Processing helix  chain 'A' and resid 714 through 718
    Processing sheet with id=AA1, first strand: chain 'A' and resid 179 through 181
      removed outlier: 6.726A  pdb=" N   GLY A 173 " --> pdb=" O   TYR A 190 " (cutoff:3.500A)
      removed outlier: 8.595A  pdb=" N   THR A 192 " --> pdb=" O   GLY A 173 " (cutoff:3.500A)
      removed outlier: 7.556A  pdb=" N   SER A 175 " --> pdb=" O   THR A 192 " (cutoff:3.500A)
      removed outlier: 6.206A  pdb=" N   VAL A 143 " --> pdb=" O   LYS A 189 " (cutoff:3.500A)
      removed outlier: 7.219A  pdb=" N   MET A 191 " --> pdb=" O   VAL A 143 " (cutoff:3.500A)
      removed outlier: 5.796A  pdb=" N   CYS A 145 " --> pdb=" O   MET A 191 " (cutoff:3.500A)
      removed outlier: 6.854A  pdb=" N   GLN A 142 " --> pdb=" O   CYS A 211 " (cutoff:3.500A)
      removed outlier: 8.507A  pdb=" N   ILE A 213 " --> pdb=" O   GLN A 142 " (cutoff:3.500A)
      removed outlier: 6.583A  pdb=" N   ALA A 144 " --> pdb=" O   ILE A 213 " (cutoff:3.500A)
      removed outlier: 6.878A  pdb=" N   SER A 210 " --> pdb=" O   LYS A 242 " (cutoff:3.500A)
      removed outlier: 8.407A  pdb=" N   ILE A 244 " --> pdb=" O   SER A 210 " (cutoff:3.500A)
      removed outlier: 6.791A  pdb=" N   ILE A 212 " --> pdb=" O   ILE A 244 " (cutoff:3.500A)
      removed outlier: 7.722A  pdb=" N   MET A 246 " --> pdb=" O   ILE A 212 " (cutoff:3.500A)
      removed outlier: 6.350A  pdb=" N   LEU A 214 " --> pdb=" O   MET A 246 " (cutoff:3.500A)
      removed outlier: 3.652A  pdb=" N   MET A 112 " --> pdb=" O   ILE A 243 " (cutoff:3.500A)
      removed outlier: 9.053A  pdb=" N   LEU A 265 " --> pdb=" O   ILE A 111 " (cutoff:3.500A)
      removed outlier: 6.721A  pdb=" N   VAL A 113 " --> pdb=" O   LEU A 265 " (cutoff:3.500A)
      removed outlier: 8.110A  pdb=" N   VAL A 267 " --> pdb=" O   VAL A 113 " (cutoff:3.500A)
      removed outlier: 7.679A  pdb=" N   VAL A 115 " --> pdb=" O   VAL A 267 " (cutoff:3.500A)
    Processing sheet with id=AA2, first strand: chain 'A' and resid 339 through 343
      removed outlier: 6.538A  pdb=" N   SER A 340 " --> pdb=" O   VAL A 372 " (cutoff:3.500A)
      removed outlier: 7.731A  pdb=" N   ILE A 374 " --> pdb=" O   SER A 340 " (cutoff:3.500A)
      removed outlier: 7.072A  pdb=" N   TYR A 342 " --> pdb=" O   ILE A 374 " (cutoff:3.500A)
      removed outlier: 6.414A  pdb=" N   ASP A 305 " --> pdb=" O   TYR A 390 " (cutoff:3.500A)
      removed outlier: 7.956A  pdb=" N   VAL A 392 " --> pdb=" O   ASP A 305 " (cutoff:3.500A)
      removed outlier: 6.550A  pdb=" N   LEU A 307 " --> pdb=" O   VAL A 392 " (cutoff:3.500A)
      removed outlier: 6.513A  pdb=" N   VAL A 389 " --> pdb=" O   LYS A 435 " (cutoff:3.500A)
      removed outlier: 7.699A  pdb=" N   PHE A 437 " --> pdb=" O   VAL A 389 " (cutoff:3.500A)
      removed outlier: 6.390A  pdb=" N   VAL A 391 " --> pdb=" O   PHE A 437 " (cutoff:3.500A)
      removed outlier: 6.603A  pdb=" N   GLU A 275 " --> pdb=" O   CYS A 436 " (cutoff:3.500A)
      removed outlier: 7.642A  pdb=" N   ARG A 438 " --> pdb=" O   GLU A 275 " (cutoff:3.500A)
      removed outlier: 6.267A  pdb=" N   TYR A 277 " --> pdb=" O   ARG A 438 " (cutoff:3.500A)
      removed outlier: 6.703A  pdb=" N   VAL A 274 " --> pdb=" O   VAL B 131 " (cutoff:3.500A)
      removed outlier: 5.101A  pdb=" N   VAL B 131 " --> pdb=" O   VAL A 274 " (cutoff:3.500A)
      removed outlier: 5.210A  pdb=" N   LEU A 276 " --> pdb=" O   GLY B 129 " (cutoff:3.500A)
    Processing sheet with id=AA3, first strand: chain 'A' and resid 396 through 403
      removed outlier: 3.639A  pdb=" N   VAL A 408 " --> pdb=" O   ASN A 403 " (cutoff:3.500A)
    Processing sheet with id=AA4, first strand: chain 'A' and resid 660 through 663
      removed outlier: 7.658A  pdb=" N   ILE A 707 " --> pdb=" O   ASP A 678 " (cutoff:3.500A)
      removed outlier: 6.556A  pdb=" N   LEU A 680 " --> pdb=" O   ILE A 707 " (cutoff:3.500A)
      removed outlier: 8.802A  pdb=" N   THR A 709 " --> pdb=" O   LEU A 680 " (cutoff:3.500A)
      removed outlier: 6.866A  pdb=" N   ILE A 707 " --> pdb=" O   PHE A 699 " (cutoff:3.500A)
      removed outlier: 6.925A  pdb=" N   PHE A 699 " --> pdb=" O   ILE A 707 " (cutoff:3.500A)
      removed outlier: 7.456A  pdb=" N   THR A 709 " --> pdb=" O   ASN A 697 " (cutoff:3.500A)
      removed outlier: 3.620A  pdb=" N   ASN A 697 " --> pdb=" O   THR A 709 " (cutoff:3.500A)

    230 hydrogen bonds defined for protein.
    663 hydrogen bond angles defined for protein.
    Restraints generated for nucleic acids:
      0 hydrogen bonds
      0 hydrogen bond angles
      0 basepair planarities
      0 basepair parallelities
      0 stacking parallelities
  Total time for adding SS restraints: 2.66

  Time building geometry restraints manager: 1.29 seconds

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

  Histogram of bond lengths:
        0.84 -     1.03: 5443
        1.03 -     1.23: 8
        1.23 -     1.42: 2332
        1.42 -     1.62: 3246
        1.62 -     1.81: 41
  Bond restraints: 11070
  Sorted by residual:
  bond pdb=" C4  ADP A1201 "
       pdb=" C5  ADP A1201 "
    ideal  model  delta    sigma   weight residual
    1.490  1.467  0.023 2.00e-02 2.50e+03 1.27e+00
  bond pdb=" C   VAL A 389 "
       pdb=" O   VAL A 389 "
    ideal  model  delta    sigma   weight residual
    1.245  1.235  0.010 1.41e-02 5.03e+03 4.83e-01
  bond pdb=" C5  ADP A1201 "
       pdb=" C6  ADP A1201 "
    ideal  model  delta    sigma   weight residual
    1.490  1.476  0.014 2.00e-02 2.50e+03 4.64e-01
  bond pdb=" N   VAL A 710 "
       pdb=" CA  VAL A 710 "
    ideal  model  delta    sigma   weight residual
    1.458  1.450  0.008 1.24e-02 6.50e+03 4.41e-01
  bond pdb=" CB  ARG A 284 "
       pdb=" CG  ARG A 284 "
    ideal  model  delta    sigma   weight residual
    1.520  1.539 -0.019 3.00e-02 1.11e+03 4.10e-01
  ... (remaining 11065 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     1.14: 19067
        1.14 -     2.28: 890
        2.28 -     3.41: 39
        3.41 -     4.55: 20
        4.55 -     5.69: 7
  Bond angle restraints: 20023
  Sorted by residual:
  angle pdb=" N   VAL A 389 "
        pdb=" CA  VAL A 389 "
        pdb=" C   VAL A 389 "
      ideal   model   delta    sigma   weight residual
     113.71  110.41    3.30 9.50e-01 1.11e+00 1.20e+01
  angle pdb=" CA  VAL A 389 "
        pdb=" C   VAL A 389 "
        pdb=" N   TYR A 390 "
      ideal   model   delta    sigma   weight residual
     119.87  117.12    2.75 1.34e+00 5.57e-01 4.21e+00
  angle pdb=" O1B ADP A1201 "
        pdb=" PB  ADP A1201 "
        pdb=" O3B ADP A1201 "
      ideal   model   delta    sigma   weight residual
     119.90  114.21    5.69 3.00e+00 1.11e-01 3.60e+00
  angle pdb=" C2' ADP A1201 "
        pdb=" C3' ADP A1201 "
        pdb=" C4' ADP A1201 "
      ideal   model   delta    sigma   weight residual
     111.00  105.65    5.35 3.00e+00 1.11e-01 3.17e+00
  angle pdb=" O2B ADP A1201 "
        pdb=" PB  ADP A1201 "
        pdb=" O3B ADP A1201 "
      ideal   model   delta    sigma   weight residual
     119.90  114.69    5.21 3.00e+00 1.11e-01 3.02e+00
  ... (remaining 20018 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    34.10: 4990
       34.10 -    68.21: 190
       68.21 -   102.31: 18
      102.31 -   136.42: 1
      136.42 -   170.52: 1
  Dihedral angle restraints: 5200
    sinusoidal: 2872
      harmonic: 2328
  Sorted by residual:
  dihedral pdb=" O2A ADP A1201 "
           pdb=" O3A ADP A1201 "
           pdb=" PA  ADP A1201 "
           pdb=" PB  ADP A1201 "
      ideal   model   delta sinusoidal    sigma   weight residual
     -60.00  110.52 -170.52     1      2.00e+01 2.50e-03 4.77e+01
  dihedral pdb=" C5' ADP A1201 "
           pdb=" O5' ADP A1201 "
           pdb=" PA  ADP A1201 "
           pdb=" O2A ADP A1201 "
      ideal   model   delta sinusoidal    sigma   weight residual
     -60.00   67.64 -127.63     1      2.00e+01 2.50e-03 3.87e+01
  dihedral pdb=" CB  GLU A  92 "
           pdb=" CG  GLU A  92 "
           pdb=" CD  GLU A  92 "
           pdb=" OE1 GLU A  92 "
      ideal   model   delta sinusoidal    sigma   weight residual
       0.00  -89.63   89.63     1      3.00e+01 1.11e-03 1.06e+01
  ... (remaining 5197 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.027: 517
       0.027 -    0.054: 218
       0.054 -    0.080: 45
       0.080 -    0.107: 42
       0.107 -    0.134: 22
  Chirality restraints: 844
  Sorted by residual:
  chirality pdb=" CA  ILE A 695 "
            pdb=" N   ILE A 695 "
            pdb=" C   ILE A 695 "
            pdb=" CB  ILE A 695 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.43    2.57   -0.13 2.00e-01 2.50e+01 4.48e-01
  chirality pdb=" CA  VAL A 143 "
            pdb=" N   VAL A 143 "
            pdb=" C   VAL A 143 "
            pdb=" CB  VAL A 143 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.44    2.57   -0.13 2.00e-01 2.50e+01 4.42e-01
  chirality pdb=" CA  PRO A 524 "
            pdb=" N   PRO A 524 "
            pdb=" C   PRO A 524 "
            pdb=" CB  PRO A 524 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.72    2.59    0.13 2.00e-01 2.50e+01 4.37e-01
  ... (remaining 841 not shown)

  Planarity restraints: 1635
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   THR A  80 "    0.019 5.00e-02 4.00e+02   2.92e-02 1.36e+00
        pdb=" N   PRO A  81 "   -0.050 5.00e-02 4.00e+02
        pdb=" CA  PRO A  81 "    0.015 5.00e-02 4.00e+02
        pdb=" CD  PRO A  81 "    0.016 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   ARG A 714 "    0.018 5.00e-02 4.00e+02   2.78e-02 1.24e+00
        pdb=" N   PRO A 715 "   -0.048 5.00e-02 4.00e+02
        pdb=" CA  PRO A 715 "    0.014 5.00e-02 4.00e+02
        pdb=" CD  PRO A 715 "    0.016 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   ASP A 523 "    0.018 5.00e-02 4.00e+02   2.65e-02 1.13e+00
        pdb=" N   PRO A 524 "   -0.046 5.00e-02 4.00e+02
        pdb=" CA  PRO A 524 "    0.013 5.00e-02 4.00e+02
        pdb=" CD  PRO A 524 "    0.015 5.00e-02 4.00e+02
  ... (remaining 1632 not shown)

  Histogram of nonbonded interaction distances:
        1.62 -     2.22: 938
        2.22 -     2.81: 23189
        2.81 -     3.41: 28356
        3.41 -     4.00: 37960
        4.00 -     4.60: 58752
  Nonbonded interactions: 149195
  Sorted by model distance:
  nonbonded pdb=" OD1 ASN A 609 "
            pdb=" H   SER A 612 "
     model   vdw
     1.624 2.450
  nonbonded pdb=" OE1 GLU A 362 "
            pdb=" H   GLU A 362 "
     model   vdw
     1.634 2.450
  nonbonded pdb=" HZ3 LYS A 122 "
            pdb=" O2B ADP A1201 "
     model   vdw
     1.646 2.450
  nonbonded pdb=" O   GLU A 117 "
            pdb=" HG  SER A 120 "
     model   vdw
     1.662 2.450
  nonbonded pdb=" O   HIS A 574 "
            pdb=" H   ASP A 576 "
     model   vdw
     1.679 2.450
  ... (remaining 149190 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=0.27 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:             1.230
  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:             0.050
  Extract box with map and model:          0.160
  Check model and map are aligned:         0.020
  Set scattering table:                    0.020
  Process input model:                     13.480
  Find NCS groups from input model:        0.180
  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:1.480
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   16.650
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8208
moved from start:          0.0000

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.030   5620  Z= 0.125
  Angle     :  0.502   5.689   7615  Z= 0.249
  Chirality :  0.039   0.134    844
  Planarity :  0.003   0.029    989
  Dihedral  : 17.785 170.520   2137
  Min Nonbonded Distance : 1.901

Molprobity Statistics.
  All-atom Clashscore : 3.56
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.56 %
    Favored  : 96.44 %
  Rotamer:
    Outliers :  0.33 %
    Allowed  : 20.17 %
    Favored  : 79.50 %
  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:  1.19 (0.33), residues: 680
  helix:  1.87 (0.31), residues: 294
  sheet:  0.02 (0.51), residues: 110
  loop :  0.04 (0.38), residues: 276

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG A 629 
 TYR   0.011   0.001   TYR A 644 
 PHE   0.007   0.001   PHE A 480 
 TRP   0.002   0.001   TRP B 136 
 HIS   0.005   0.001   HIS A 137 

Details of bonding type rmsd
  covalent geometry    : bond        0.00290 ( 5620)
  covalent geometry    : angle       0.50227 ( 7615)
  hydrogen bonds       : bond        0.14583 (  230)
  hydrogen bonds       : angle       5.77651 (  663)

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

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

  1360 Ramachandran restraints generated.
    680 Oldfield, 0 Emsley, 680 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1360 Ramachandran restraints generated.
    680 Oldfield, 0 Emsley, 680 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Residue THR  123 is missing expected H atoms. Skipping.
Evaluate side-chains
  65 residues out of total 598 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 65
  time to evaluate  : 0.216 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
  outliers start: 0
  outliers final: 0
  residues processed: 65
  average time/residue: 0.1424
  time to fit residues: 12.3021
Evaluate side-chains
  65 residues out of total 598 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 65
  time to evaluate  : 0.221 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 67
   random chunks:
   chunk 49 optimal weight:    1.9990
   chunk 53 optimal weight:    1.9990
   chunk 5 optimal weight:    1.9990
   chunk 33 optimal weight:    0.2980
   chunk 65 optimal weight:    1.9990
   chunk 62 optimal weight:    0.9980
   chunk 51 optimal weight:    0.6980
   chunk 38 optimal weight:    0.9980
   chunk 61 optimal weight:    1.9990
   chunk 45 optimal weight:    2.9990
   chunk 27 optimal weight:    3.9990
   overall best weight:    0.9982

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

Flipped N/Q/H residues before XYZ refinement:
A 158 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3652 r_free = 0.3652 target = 0.145560 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 36)----------------|
| r_work = 0.3277 r_free = 0.3277 target = 0.114474 restraints weight = 38902.060|
|-----------------------------------------------------------------------------|
r_work (start): 0.2992 rms_B_bonded: 3.49
r_work: 0.2846 rms_B_bonded: 3.58 restraints_weight: 0.5000
r_work (final): 0.2846
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.2853
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.2853 r_free = 0.2853    target_work(ls_wunit_k1) = 0.087         |
| occupancies: max = 1.00  min = 0.27   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.2853 r_free = 0.2853    target_work(ls_wunit_k1) = 0.087         |
| occupancies: max = 1.00  min = 0.29   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.2853
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8282
moved from start:          0.0535

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.023   5620  Z= 0.130
  Angle     :  0.513   5.914   7615  Z= 0.255
  Chirality :  0.041   0.149    844
  Planarity :  0.004   0.035    989
  Dihedral  :  7.662 162.764    766
  Min Nonbonded Distance : 1.924

Molprobity Statistics.
  All-atom Clashscore : 2.46
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.97 %
    Favored  : 97.03 %
  Rotamer:
    Outliers :  0.83 %
    Allowed  : 19.50 %
    Favored  : 79.67 %
  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:  1.11 (0.33), residues: 680
  helix:  1.90 (0.31), residues: 298
  sheet: -0.19 (0.51), residues: 104
  loop : -0.10 (0.38), residues: 278

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.004   0.000   ARG A 459 
 TYR   0.013   0.001   TYR A 644 
 PHE   0.007   0.001   PHE A  79 
 TRP   0.003   0.001   TRP A 602 
 HIS   0.004   0.001   HIS A 137 

Details of bonding type rmsd
  covalent geometry    : bond        0.00302 ( 5620)
  covalent geometry    : angle       0.51295 ( 7615)
  hydrogen bonds       : bond        0.04646 (  230)
  hydrogen bonds       : angle       4.74229 (  663)

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

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

  1360 Ramachandran restraints generated.
    680 Oldfield, 0 Emsley, 680 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1360 Ramachandran restraints generated.
    680 Oldfield, 0 Emsley, 680 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Residue THR  123 is missing expected H atoms. Skipping.
Evaluate side-chains
  68 residues out of total 598 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 3
    poor density    : 65
  time to evaluate  : 0.220 
Fit side-chains
   revert: symmetry clash
REVERT: A  158 GLN cc_start: 0.7986 (OUTLIER) cc_final: 0.7633 (mt0)
REVERT: B  130 GLU cc_start: 0.6787 (tp30) cc_final: 0.5732 (pm20)
  outliers start: 3
  outliers final: 2
  residues processed: 67
  average time/residue: 0.1530
  time to fit residues: 13.8867
Evaluate side-chains
  64 residues out of total 598 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 3
    poor density    : 61
  time to evaluate  : 0.232 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  158 GLN
Chi-restraints excluded: chain A residue  330 LEU
Chi-restraints excluded: chain A residue  477 LEU
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 67
   random chunks:
   chunk 2 optimal weight:    2.9990
   chunk 41 optimal weight:    1.9990
   chunk 63 optimal weight:    5.9990
   chunk 31 optimal weight:    0.0270
   chunk 46 optimal weight:    1.9990
   chunk 42 optimal weight:    0.7980
   chunk 7 optimal weight:    0.5980
   chunk 4 optimal weight:    0.6980
   chunk 28 optimal weight:    4.9990
   chunk 56 optimal weight:    1.9990
   chunk 52 optimal weight:    2.9990
   overall best weight:    0.8240

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3656 r_free = 0.3656 target = 0.146131 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 37)----------------|
| r_work = 0.3295 r_free = 0.3295 target = 0.116200 restraints weight = 32133.499|
|-----------------------------------------------------------------------------|
r_work (start): 0.3206 rms_B_bonded: 3.20
r_work: 0.3076 rms_B_bonded: 3.31 restraints_weight: 0.5000
r_work (final): 0.3076
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3114
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3114 r_free = 0.3114    target_work(ls_wunit_k1) = 0.103         |
| occupancies: max = 1.00  min = 0.29   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3114 r_free = 0.3114    target_work(ls_wunit_k1) = 0.103         |
| occupancies: max = 1.00  min = 0.26   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3114
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8367
moved from start:          0.0735

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.026   5620  Z= 0.116
  Angle     :  0.494   6.030   7615  Z= 0.244
  Chirality :  0.040   0.147    844
  Planarity :  0.004   0.040    989
  Dihedral  :  7.122 162.525    766
  Min Nonbonded Distance : 1.935

Molprobity Statistics.
  All-atom Clashscore : 2.37
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.41 %
    Favored  : 96.59 %
  Rotamer:
    Outliers :  0.83 %
    Allowed  : 19.33 %
    Favored  : 79.83 %
  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:  1.10 (0.33), residues: 680
  helix:  1.87 (0.31), residues: 300
  sheet: -0.11 (0.51), residues: 104
  loop : -0.13 (0.38), residues: 276

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG A 150 
 TYR   0.012   0.001   TYR A 644 
 PHE   0.009   0.001   PHE A 534 
 TRP   0.003   0.001   TRP A 602 
 HIS   0.004   0.001   HIS A 137 

Details of bonding type rmsd
  covalent geometry    : bond        0.00269 ( 5620)
  covalent geometry    : angle       0.49414 ( 7615)
  hydrogen bonds       : bond        0.04071 (  230)
  hydrogen bonds       : angle       4.53917 (  663)

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

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

  1360 Ramachandran restraints generated.
    680 Oldfield, 0 Emsley, 680 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1360 Ramachandran restraints generated.
    680 Oldfield, 0 Emsley, 680 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Residue THR  123 is missing expected H atoms. Skipping.
Evaluate side-chains
  68 residues out of total 598 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 3
    poor density    : 65
  time to evaluate  : 0.300 
Fit side-chains
   revert: symmetry clash
REVERT: B  130 GLU cc_start: 0.6952 (tp30) cc_final: 0.6005 (pm20)
  outliers start: 3
  outliers final: 2
  residues processed: 67
  average time/residue: 0.1546
  time to fit residues: 14.1022
Evaluate side-chains
  65 residues out of total 598 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 2
    poor density    : 63
  time to evaluate  : 0.284 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  187 ILE
Chi-restraints excluded: chain A residue  477 LEU
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 67
   random chunks:
   chunk 6 optimal weight:    1.9990
   chunk 50 optimal weight:    0.9980
   chunk 32 optimal weight:    1.9990
   chunk 24 optimal weight:    0.7980
   chunk 18 optimal weight:    1.9990
   chunk 29 optimal weight:    1.9990
   chunk 34 optimal weight:    1.9990
   chunk 65 optimal weight:    2.9990
   chunk 5 optimal weight:    0.8980
   chunk 0 optimal weight:    8.9990
   chunk 1 optimal weight:    2.9990
   overall best weight:    1.3384

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

Flipped N/Q/H residues before XYZ refinement:
A  57 HIS

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3603 r_free = 0.3603 target = 0.141639 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 38)----------------|
| r_work = 0.3252 r_free = 0.3252 target = 0.112695 restraints weight = 29966.225|
|-----------------------------------------------------------------------------|
r_work (start): 0.3272 rms_B_bonded: 3.03
r_work: 0.3147 rms_B_bonded: 3.13 restraints_weight: 0.5000
r_work (final): 0.3147
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3076
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3076 r_free = 0.3076    target_work(ls_wunit_k1) = 0.100         |
| occupancies: max = 1.00  min = 0.26   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3076 r_free = 0.3076    target_work(ls_wunit_k1) = 0.100         |
| occupancies: max = 1.00  min = 0.27   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3076
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8411
moved from start:          0.0840

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.026   5620  Z= 0.153
  Angle     :  0.508   5.976   7615  Z= 0.253
  Chirality :  0.041   0.148    844
  Planarity :  0.004   0.041    989
  Dihedral  :  7.425 173.593    766
  Min Nonbonded Distance : 1.879

Molprobity Statistics.
  All-atom Clashscore : 2.46
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.26 %
    Favored  : 96.74 %
  Rotamer:
    Outliers :  1.17 %
    Allowed  : 19.83 %
    Favored  : 79.00 %
  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:  0.97 (0.33), residues: 680
  helix:  1.81 (0.31), residues: 300
  sheet: -0.15 (0.50), residues: 109
  loop : -0.27 (0.38), residues: 271

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG A 208 
 TYR   0.015   0.001   TYR A 644 
 PHE   0.009   0.001   PHE A 480 
 TRP   0.004   0.001   TRP A 602 
 HIS   0.003   0.001   HIS A 137 

Details of bonding type rmsd
  covalent geometry    : bond        0.00367 ( 5620)
  covalent geometry    : angle       0.50847 ( 7615)
  hydrogen bonds       : bond        0.04209 (  230)
  hydrogen bonds       : angle       4.49890 (  663)

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

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

  1360 Ramachandran restraints generated.
    680 Oldfield, 0 Emsley, 680 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1360 Ramachandran restraints generated.
    680 Oldfield, 0 Emsley, 680 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Residue THR  123 is missing expected H atoms. Skipping.
Evaluate side-chains
  68 residues out of total 598 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 63
  time to evaluate  : 0.302 
Fit side-chains
   revert: symmetry clash
REVERT: B  130 GLU cc_start: 0.7004 (tp30) cc_final: 0.6199 (pm20)
  outliers start: 5
  outliers final: 3
  residues processed: 68
  average time/residue: 0.1792
  time to fit residues: 16.0639
Evaluate side-chains
  65 residues out of total 598 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 3
    poor density    : 62
  time to evaluate  : 0.244 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  477 LEU
Chi-restraints excluded: chain A residue  654 SER
Chi-restraints excluded: chain A residue  718 LEU
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 67
   random chunks:
   chunk 41 optimal weight:    0.4980
   chunk 46 optimal weight:    0.6980
   chunk 22 optimal weight:    0.6980
   chunk 64 optimal weight:    2.9990
   chunk 44 optimal weight:    2.9990
   chunk 38 optimal weight:    0.7980
   chunk 39 optimal weight:    0.7980
   chunk 17 optimal weight:    0.0870
   chunk 62 optimal weight:    1.9990
   chunk 4 optimal weight:    0.5980
   chunk 2 optimal weight:    1.9990
   overall best weight:    0.5158

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3669 r_free = 0.3669 target = 0.147255 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 43)----------------|
| r_work = 0.3308 r_free = 0.3308 target = 0.117100 restraints weight = 33248.980|
|-----------------------------------------------------------------------------|
r_work (start): 0.3027 rms_B_bonded: 3.28
r_work: 0.2886 rms_B_bonded: 3.40 restraints_weight: 0.5000
r_work (final): 0.2886
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.2922
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.2922 r_free = 0.2922    target_work(ls_wunit_k1) = 0.091         |
| occupancies: max = 1.00  min = 0.27   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.2922 r_free = 0.2922    target_work(ls_wunit_k1) = 0.091         |
| occupancies: max = 1.00  min = 0.28   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.2922
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8230
moved from start:          0.0940

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.020   5620  Z= 0.092
  Angle     :  0.475   5.664   7615  Z= 0.232
  Chirality :  0.040   0.143    844
  Planarity :  0.004   0.039    989
  Dihedral  :  7.259 171.699    766
  Min Nonbonded Distance : 1.961

Molprobity Statistics.
  All-atom Clashscore : 2.19
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.56 %
    Favored  : 96.44 %
  Rotamer:
    Outliers :  0.67 %
    Allowed  : 20.33 %
    Favored  : 79.00 %
  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:  1.21 (0.33), residues: 680
  helix:  1.97 (0.31), residues: 300
  sheet:  0.01 (0.47), residues: 122
  loop : -0.11 (0.40), residues: 258

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG A 459 
 TYR   0.010   0.001   TYR A 644 
 PHE   0.004   0.001   PHE A  79 
 TRP   0.002   0.000   TRP B 136 
 HIS   0.003   0.000   HIS A 137 

Details of bonding type rmsd
  covalent geometry    : bond        0.00209 ( 5620)
  covalent geometry    : angle       0.47522 ( 7615)
  hydrogen bonds       : bond        0.03441 (  230)
  hydrogen bonds       : angle       4.24030 (  663)

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

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

  1360 Ramachandran restraints generated.
    680 Oldfield, 0 Emsley, 680 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1360 Ramachandran restraints generated.
    680 Oldfield, 0 Emsley, 680 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Residue THR  123 is missing expected H atoms. Skipping.
Evaluate side-chains
  69 residues out of total 598 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 2
    poor density    : 67
  time to evaluate  : 0.189 
Fit side-chains
   revert: symmetry clash
REVERT: B  130 GLU cc_start: 0.6831 (tp30) cc_final: 0.5808 (pm20)
  outliers start: 2
  outliers final: 2
  residues processed: 68
  average time/residue: 0.1662
  time to fit residues: 14.7171
Evaluate side-chains
  66 residues out of total 598 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 2
    poor density    : 64
  time to evaluate  : 0.287 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  477 LEU
Chi-restraints excluded: chain A residue  654 SER
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 67
   random chunks:
   chunk 57 optimal weight:    2.9990
   chunk 31 optimal weight:    0.0030
   chunk 47 optimal weight:    0.3980
   chunk 3 optimal weight:    1.9990
   chunk 32 optimal weight:    1.9990
   chunk 18 optimal weight:    0.8980
   chunk 5 optimal weight:    1.9990
   chunk 53 optimal weight:    1.9990
   chunk 8 optimal weight:    2.9990
   chunk 23 optimal weight:    3.9990
   chunk 64 optimal weight:    0.6980
   overall best weight:    0.7992

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3672 r_free = 0.3672 target = 0.147300 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 35)----------------|
| r_work = 0.3298 r_free = 0.3298 target = 0.116316 restraints weight = 35831.182|
|-----------------------------------------------------------------------------|
r_work (start): 0.3230 rms_B_bonded: 3.44
r_work: 0.3096 rms_B_bonded: 3.53 restraints_weight: 0.5000
r_work (final): 0.3096
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3145
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3145 r_free = 0.3145    target_work(ls_wunit_k1) = 0.104         |
| occupancies: max = 1.00  min = 0.28   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3145 r_free = 0.3145    target_work(ls_wunit_k1) = 0.104         |
| occupancies: max = 1.00  min = 0.27   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3145
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8382
moved from start:          0.1011

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.021   5620  Z= 0.109
  Angle     :  0.482   5.776   7615  Z= 0.236
  Chirality :  0.040   0.145    844
  Planarity :  0.004   0.039    989
  Dihedral  :  7.462 178.216    766
  Min Nonbonded Distance : 1.905

Molprobity Statistics.
  All-atom Clashscore : 2.28
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.56 %
    Favored  : 96.44 %
  Rotamer:
    Outliers :  1.00 %
    Allowed  : 20.33 %
    Favored  : 78.67 %
  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:  1.16 (0.33), residues: 680
  helix:  2.04 (0.31), residues: 300
  sheet: -0.22 (0.52), residues: 104
  loop : -0.18 (0.38), residues: 276

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG A 208 
 TYR   0.012   0.001   TYR A 644 
 PHE   0.006   0.001   PHE A 132 
 TRP   0.003   0.001   TRP A 602 
 HIS   0.004   0.001   HIS A 137 

Details of bonding type rmsd
  covalent geometry    : bond        0.00257 ( 5620)
  covalent geometry    : angle       0.48219 ( 7615)
  hydrogen bonds       : bond        0.03519 (  230)
  hydrogen bonds       : angle       4.17913 (  663)

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

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

  1360 Ramachandran restraints generated.
    680 Oldfield, 0 Emsley, 680 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1360 Ramachandran restraints generated.
    680 Oldfield, 0 Emsley, 680 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Residue THR  123 is missing expected H atoms. Skipping.
Evaluate side-chains
  70 residues out of total 598 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 66
  time to evaluate  : 0.240 
Fit side-chains
   revert: symmetry clash
REVERT: B  130 GLU cc_start: 0.6943 (tp30) cc_final: 0.6040 (pm20)
  outliers start: 4
  outliers final: 4
  residues processed: 69
  average time/residue: 0.1702
  time to fit residues: 15.1775
Evaluate side-chains
  69 residues out of total 598 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 65
  time to evaluate  : 0.274 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  376 THR
Chi-restraints excluded: chain A residue  477 LEU
Chi-restraints excluded: chain A residue  654 SER
Chi-restraints excluded: chain A residue  697 ASN
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 67
   random chunks:
   chunk 38 optimal weight:    0.5980
   chunk 21 optimal weight:    0.7980
   chunk 6 optimal weight:    0.6980
   chunk 34 optimal weight:    0.5980
   chunk 18 optimal weight:    1.9990
   chunk 41 optimal weight:    1.9990
   chunk 7 optimal weight:    0.9990
   chunk 55 optimal weight:    1.9990
   chunk 52 optimal weight:    4.9990
   chunk 3 optimal weight:    1.9990
   chunk 39 optimal weight:    1.9990
   overall best weight:    0.7382

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3631 r_free = 0.3631 target = 0.143994 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 39)----------------|
| r_work = 0.3283 r_free = 0.3283 target = 0.114883 restraints weight = 31550.870|
|-----------------------------------------------------------------------------|
r_work (start): 0.3298 rms_B_bonded: 3.12
r_work: 0.3171 rms_B_bonded: 3.21 restraints_weight: 0.5000
r_work (final): 0.3171
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3134
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3134 r_free = 0.3134    target_work(ls_wunit_k1) = 0.104         |
| occupancies: max = 1.00  min = 0.27   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3134 r_free = 0.3134    target_work(ls_wunit_k1) = 0.104         |
| occupancies: max = 1.00  min = 0.27   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3134
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8372
moved from start:          0.1070

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.021   5620  Z= 0.102
  Angle     :  0.478   5.746   7615  Z= 0.234
  Chirality :  0.040   0.143    844
  Planarity :  0.004   0.039    989
  Dihedral  :  7.489 179.587    766
  Min Nonbonded Distance : 1.924

Molprobity Statistics.
  All-atom Clashscore : 2.28
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.56 %
    Favored  : 96.44 %
  Rotamer:
    Outliers :  1.17 %
    Allowed  : 20.00 %
    Favored  : 78.83 %
  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:  1.28 (0.34), residues: 680
  helix:  2.07 (0.31), residues: 300
  sheet:  0.02 (0.48), residues: 122
  loop : -0.11 (0.40), residues: 258

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG A 208 
 TYR   0.012   0.001   TYR A 644 
 PHE   0.005   0.001   PHE A 132 
 TRP   0.002   0.000   TRP B 136 
 HIS   0.004   0.001   HIS A 137 

Details of bonding type rmsd
  covalent geometry    : bond        0.00238 ( 5620)
  covalent geometry    : angle       0.47816 ( 7615)
  hydrogen bonds       : bond        0.03391 (  230)
  hydrogen bonds       : angle       4.11180 (  663)

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

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

  1360 Ramachandran restraints generated.
    680 Oldfield, 0 Emsley, 680 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1360 Ramachandran restraints generated.
    680 Oldfield, 0 Emsley, 680 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Residue THR  123 is missing expected H atoms. Skipping.
Evaluate side-chains
  71 residues out of total 598 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 66
  time to evaluate  : 0.290 
Fit side-chains
   revert: symmetry clash
REVERT: B  130 GLU cc_start: 0.6960 (tp30) cc_final: 0.6175 (pm20)
  outliers start: 5
  outliers final: 3
  residues processed: 70
  average time/residue: 0.1762
  time to fit residues: 16.2502
Evaluate side-chains
  67 residues out of total 598 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 3
    poor density    : 64
  time to evaluate  : 0.283 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  376 THR
Chi-restraints excluded: chain A residue  477 LEU
Chi-restraints excluded: chain A residue  697 ASN
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 67
   random chunks:
   chunk 26 optimal weight:    2.9990
   chunk 58 optimal weight:    6.9990
   chunk 3 optimal weight:    1.9990
   chunk 4 optimal weight:    0.6980
   chunk 45 optimal weight:    1.9990
   chunk 30 optimal weight:    0.8980
   chunk 33 optimal weight:    1.9990
   chunk 11 optimal weight:    0.7980
   chunk 18 optimal weight:    1.9990
   chunk 14 optimal weight:    0.5980
   chunk 56 optimal weight:    2.9990
   overall best weight:    0.9982

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3662 r_free = 0.3662 target = 0.146496 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 35)----------------|
| r_work = 0.3299 r_free = 0.3299 target = 0.116369 restraints weight = 32802.896|
|-----------------------------------------------------------------------------|
r_work (start): 0.3011 rms_B_bonded: 3.26
r_work: 0.2869 rms_B_bonded: 3.38 restraints_weight: 0.5000
r_work (final): 0.2869
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.2901
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.2901 r_free = 0.2901    target_work(ls_wunit_k1) = 0.090         |
| occupancies: max = 1.00  min = 0.27   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.2901 r_free = 0.2901    target_work(ls_wunit_k1) = 0.090         |
| occupancies: max = 1.00  min = 0.29   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.2901
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8233
moved from start:          0.1096

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.024   5620  Z= 0.123
  Angle     :  0.489   5.851   7615  Z= 0.240
  Chirality :  0.040   0.144    844
  Planarity :  0.004   0.039    989
  Dihedral  :  7.358 174.199    766
  Min Nonbonded Distance : 1.900

Molprobity Statistics.
  All-atom Clashscore : 2.28
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.56 %
    Favored  : 96.44 %
  Rotamer:
    Outliers :  1.17 %
    Allowed  : 19.67 %
    Favored  : 79.17 %
  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:  1.20 (0.33), residues: 680
  helix:  2.04 (0.31), residues: 300
  sheet: -0.10 (0.50), residues: 109
  loop : -0.17 (0.39), residues: 271

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG A 208 
 TYR   0.013   0.001   TYR A 644 
 PHE   0.007   0.001   PHE A 132 
 TRP   0.003   0.001   TRP A 602 
 HIS   0.005   0.001   HIS A 137 

Details of bonding type rmsd
  covalent geometry    : bond        0.00293 ( 5620)
  covalent geometry    : angle       0.48940 ( 7615)
  hydrogen bonds       : bond        0.03598 (  230)
  hydrogen bonds       : angle       4.11792 (  663)

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

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

  1360 Ramachandran restraints generated.
    680 Oldfield, 0 Emsley, 680 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1360 Ramachandran restraints generated.
    680 Oldfield, 0 Emsley, 680 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Residue THR  123 is missing expected H atoms. Skipping.
Evaluate side-chains
  70 residues out of total 598 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 65
  time to evaluate  : 0.270 
Fit side-chains
   revert: symmetry clash
REVERT: B  130 GLU cc_start: 0.6859 (tp30) cc_final: 0.5568 (pt0)
  outliers start: 5
  outliers final: 4
  residues processed: 69
  average time/residue: 0.1640
  time to fit residues: 15.0931
Evaluate side-chains
  69 residues out of total 598 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 65
  time to evaluate  : 0.211 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  376 THR
Chi-restraints excluded: chain A residue  477 LEU
Chi-restraints excluded: chain A residue  654 SER
Chi-restraints excluded: chain A residue  697 ASN
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 67
   random chunks:
   chunk 20 optimal weight:    1.9990
   chunk 32 optimal weight:    2.9990
   chunk 36 optimal weight:    2.9990
   chunk 9 optimal weight:    2.9990
   chunk 28 optimal weight:    0.8980
   chunk 55 optimal weight:    2.9990
   chunk 66 optimal weight:    0.0010
   chunk 6 optimal weight:    0.8980
   chunk 59 optimal weight:    0.4980
   chunk 31 optimal weight:    0.5980
   chunk 19 optimal weight:    0.8980
   overall best weight:    0.5786

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3678 r_free = 0.3678 target = 0.147768 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 36)----------------|
| r_work = 0.3325 r_free = 0.3325 target = 0.118407 restraints weight = 29770.982|
|-----------------------------------------------------------------------------|
r_work (start): 0.3308 rms_B_bonded: 3.09
r_work: 0.3177 rms_B_bonded: 3.24 restraints_weight: 0.5000
r_work (final): 0.3177
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3106
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3106 r_free = 0.3106    target_work(ls_wunit_k1) = 0.102         |
| occupancies: max = 1.00  min = 0.29   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3106 r_free = 0.3106    target_work(ls_wunit_k1) = 0.102         |
| occupancies: max = 1.00  min = 0.28   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3106
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8385
moved from start:          0.1165

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.022   5620  Z= 0.093
  Angle     :  0.476   5.717   7615  Z= 0.231
  Chirality :  0.040   0.142    844
  Planarity :  0.004   0.038    989
  Dihedral  :  7.359 175.674    766
  Min Nonbonded Distance : 1.929

Molprobity Statistics.
  All-atom Clashscore : 2.28
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.56 %
    Favored  : 96.44 %
  Rotamer:
    Outliers :  1.00 %
    Allowed  : 19.83 %
    Favored  : 79.17 %
  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:  1.37 (0.34), residues: 680
  helix:  2.13 (0.31), residues: 300
  sheet:  0.07 (0.48), residues: 122
  loop : -0.06 (0.40), residues: 258

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG A 459 
 TYR   0.011   0.001   TYR A 644 
 PHE   0.004   0.001   PHE A 132 
 TRP   0.002   0.000   TRP B 136 
 HIS   0.005   0.001   HIS A 137 

Details of bonding type rmsd
  covalent geometry    : bond        0.00216 ( 5620)
  covalent geometry    : angle       0.47629 ( 7615)
  hydrogen bonds       : bond        0.03259 (  230)
  hydrogen bonds       : angle       4.00895 (  663)

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

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

  1360 Ramachandran restraints generated.
    680 Oldfield, 0 Emsley, 680 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1360 Ramachandran restraints generated.
    680 Oldfield, 0 Emsley, 680 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Residue THR  123 is missing expected H atoms. Skipping.
Evaluate side-chains
  73 residues out of total 598 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 69
  time to evaluate  : 0.315 
Fit side-chains
   revert: symmetry clash
REVERT: B  130 GLU cc_start: 0.6956 (tp30) cc_final: 0.5918 (pt0)
  outliers start: 4
  outliers final: 4
  residues processed: 71
  average time/residue: 0.1672
  time to fit residues: 16.0336
Evaluate side-chains
  72 residues out of total 598 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 68
  time to evaluate  : 0.280 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  376 THR
Chi-restraints excluded: chain A residue  477 LEU
Chi-restraints excluded: chain A residue  654 SER
Chi-restraints excluded: chain A residue  697 ASN
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 67
   random chunks:
   chunk 6 optimal weight:    2.9990
   chunk 23 optimal weight:    3.9990
   chunk 35 optimal weight:    0.5980
   chunk 43 optimal weight:    1.9990
   chunk 4 optimal weight:    0.5980
   chunk 1 optimal weight:    5.9990
   chunk 16 optimal weight:    1.9990
   chunk 59 optimal weight:    0.9980
   chunk 41 optimal weight:    0.9980
   chunk 58 optimal weight:    3.9990
   chunk 66 optimal weight:    0.6980
   overall best weight:    0.7780

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3672 r_free = 0.3672 target = 0.147255 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 35)----------------|
| r_work = 0.3303 r_free = 0.3303 target = 0.116605 restraints weight = 35644.286|
|-----------------------------------------------------------------------------|
r_work (start): 0.3206 rms_B_bonded: 3.40
r_work: 0.3073 rms_B_bonded: 3.50 restraints_weight: 0.5000
r_work (final): 0.3073
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3073
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3073 r_free = 0.3073    target_work(ls_wunit_k1) = 0.100         |
| occupancies: max = 1.00  min = 0.28   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3073 r_free = 0.3073    target_work(ls_wunit_k1) = 0.100         |
| occupancies: max = 1.00  min = 0.29   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3073
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8367
moved from start:          0.1178

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.021   5620  Z= 0.106
  Angle     :  0.480   5.754   7615  Z= 0.234
  Chirality :  0.040   0.141    844
  Planarity :  0.004   0.039    989
  Dihedral  :  7.288 173.143    766
  Min Nonbonded Distance : 1.913

Molprobity Statistics.
  All-atom Clashscore : 2.46
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.56 %
    Favored  : 96.44 %
  Rotamer:
    Outliers :  0.83 %
    Allowed  : 20.00 %
    Favored  : 79.17 %
  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:  1.26 (0.34), residues: 680
  helix:  2.13 (0.31), residues: 300
  sheet: -0.18 (0.52), residues: 104
  loop : -0.14 (0.39), residues: 276

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.001   0.000   ARG A 208 
 TYR   0.012   0.001   TYR A 644 
 PHE   0.006   0.001   PHE A 132 
 TRP   0.002   0.001   TRP A 602 
 HIS   0.005   0.001   HIS A 137 

Details of bonding type rmsd
  covalent geometry    : bond        0.00249 ( 5620)
  covalent geometry    : angle       0.47958 ( 7615)
  hydrogen bonds       : bond        0.03356 (  230)
  hydrogen bonds       : angle       3.99871 (  663)

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

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

  1360 Ramachandran restraints generated.
    680 Oldfield, 0 Emsley, 680 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1360 Ramachandran restraints generated.
    680 Oldfield, 0 Emsley, 680 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Residue THR  123 is missing expected H atoms. Skipping.
Evaluate side-chains
  69 residues out of total 598 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 3
    poor density    : 66
  time to evaluate  : 0.287 
Fit side-chains
   revert: symmetry clash
REVERT: B  130 GLU cc_start: 0.6940 (tp30) cc_final: 0.5796 (pt0)
  outliers start: 3
  outliers final: 3
  residues processed: 68
  average time/residue: 0.1664
  time to fit residues: 15.2238
Evaluate side-chains
  68 residues out of total 598 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 3
    poor density    : 65
  time to evaluate  : 0.300 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  376 THR
Chi-restraints excluded: chain A residue  477 LEU
Chi-restraints excluded: chain A residue  697 ASN
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 67
   random chunks:
   chunk 16 optimal weight:    1.9990
   chunk 13 optimal weight:    0.9980
   chunk 33 optimal weight:    1.9990
   chunk 35 optimal weight:    0.8980
   chunk 36 optimal weight:    1.9990
   chunk 7 optimal weight:    0.9990
   chunk 59 optimal weight:    0.9980
   chunk 4 optimal weight:    0.5980
   chunk 18 optimal weight:    0.9990
   chunk 11 optimal weight:    0.9990
   chunk 48 optimal weight:    1.9990
   overall best weight:    0.8982

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3670 r_free = 0.3670 target = 0.147131 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 37)----------------|
| r_work = 0.3290 r_free = 0.3290 target = 0.115666 restraints weight = 39528.954|
|-----------------------------------------------------------------------------|
r_work (start): 0.3272 rms_B_bonded: 3.59
r_work: 0.3137 rms_B_bonded: 3.61 restraints_weight: 0.5000
r_work (final): 0.3137
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.2940
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.2940 r_free = 0.2940    target_work(ls_wunit_k1) = 0.092         |
| occupancies: max = 1.00  min = 0.29   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.2940 r_free = 0.2940    target_work(ls_wunit_k1) = 0.092         |
| occupancies: max = 1.00  min = 0.29   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.2940
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8392
moved from start:          0.1207

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.021   5620  Z= 0.113
  Angle     :  0.483   5.823   7615  Z= 0.236
  Chirality :  0.040   0.142    844
  Planarity :  0.004   0.039    989
  Dihedral  :  7.247 171.280    766
  Min Nonbonded Distance : 1.908

Molprobity Statistics.
  All-atom Clashscore : 2.55
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.71 %
    Favored  : 96.29 %
  Rotamer:
    Outliers :  1.17 %
    Allowed  : 19.67 %
    Favored  : 79.17 %
  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:  1.27 (0.34), residues: 680
  helix:  2.10 (0.31), residues: 300
  sheet: -0.07 (0.51), residues: 109
  loop : -0.13 (0.39), residues: 271

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.001   0.000   ARG A 208 
 TYR   0.012   0.001   TYR A 644 
 PHE   0.006   0.001   PHE A 480 
 TRP   0.003   0.001   TRP A 602 
 HIS   0.005   0.001   HIS A 137 

Details of bonding type rmsd
  covalent geometry    : bond        0.00267 ( 5620)
  covalent geometry    : angle       0.48331 ( 7615)
  hydrogen bonds       : bond        0.03426 (  230)
  hydrogen bonds       : angle       4.02365 (  663)
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 2836.00 seconds
wall clock time: 48 minutes 48.30 seconds (2928.30 seconds total)