Starting phenix.real_space_refine
on Tue Mar 11 20:47:12 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/7ro0_24584/03_2025/7ro0_24584.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/7ro0_24584/03_2025/7ro0_24584.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=3.75
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/cci-nas-00/data/ceres_data/7ro0_24584/03_2025/7ro0_24584.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/7ro0_24584/03_2025/7ro0_24584.map"
    model {
      file = "/net/cci-nas-00/data/ceres_data/7ro0_24584/03_2025/7ro0_24584.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/7ro0_24584/03_2025/7ro0_24584.cif"
  }
  resolution = 3.75
  write_initial_geo_file = False
  refinement {
    macro_cycles = 10
  }
  qi {
    qm_restraints {
      package {
        program = *test
      }
    }
  }


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

Validating inputs
Origin is already at (0, 0, 0), no shifts will be applied
-------------------------------------------------------------------------------
Processing inputs
*****************
Set random seed
  Set to: 0
Set model cs if undefined
Decide on map wrapping
  Map wrapping is set to: False
Normalize map: mean=0, sd=1
  Input map: mean=   0.004 sd=   0.045
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      40      5.16       5
     C    4426      2.51       5
     N    1138      2.21       5
     O    1138      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 20 residue(s): 0.04s

  Monomer Library directory:
    "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5624/modules/chem_data/mon_lib"
  Total number of atoms: 6742
  Number of models: 1
  Model: ""
    Number of chains: 2
    Chain: "A"
      Number of atoms: 3371
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 449, 3371
          Classifications: {'peptide': 449}
          Link IDs: {'PTRANS': 19, 'TRANS': 429}
    Chain: "B"
      Number of atoms: 3371
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 449, 3371
          Classifications: {'peptide': 449}
          Link IDs: {'PTRANS': 19, 'TRANS': 429}
  Time building chain proxies: 4.60, per 1000 atoms: 0.68
  Number of scatterers: 6742
  At special positions: 0
  Unit cell: (77, 73.7, 114.4, 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      40     16.00
     O    1138      8.00
     N    1138      7.00
     C    4426      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: 1.46
  Conformation dependent library (CDL) restraints added in 919.5 milliseconds
  

  1788 Ramachandran restraints generated.
    894 Oldfield, 0 Emsley, 894 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  1568

  Finding SS restraints...
    Secondary structure from input PDB file:
      45 helices and 0 sheets defined
      75.6% alpha, 0.0% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 0.59
  Creating SS restraints...
    Processing helix  chain 'A' and resid 13 through 25
      removed outlier: 3.877A  pdb=" N   ARG A  23 " --> pdb=" O   ARG A  19 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 32 through 69
      removed outlier: 4.474A  pdb=" N   ALA A  40 " --> pdb=" O   LEU A  36 " (cutoff:3.500A)
      removed outlier: 3.859A  pdb=" N   VAL A  41 " --> pdb=" O   PHE A  37 " (cutoff:3.500A)
      removed outlier: 4.346A  pdb=" N   ALA A  67 " --> pdb=" O   GLN A  63 " (cutoff:3.500A)
      removed outlier: 4.488A  pdb=" N   LEU A  68 " --> pdb=" O   ARG A  64 " (cutoff:3.500A)
      removed outlier: 3.957A  pdb=" N   VAL A  69 " --> pdb=" O   MET A  65 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 74 through 101
      removed outlier: 4.145A  pdb=" N   THR A  80 " --> pdb=" O   PRO A  76 " (cutoff:3.500A)
      removed outlier: 3.842A  pdb=" N   SER A  86 " --> pdb=" O   ALA A  82 " (cutoff:3.500A)
      removed outlier: 4.331A  pdb=" N   LEU A  89 " --> pdb=" O   CYS A  85 " (cutoff:3.500A)
      removed outlier: 4.027A  pdb=" N   ALA A  90 " --> pdb=" O   SER A  86 " (cutoff:3.500A)
      removed outlier: 3.695A  pdb=" N   VAL A  97 " --> pdb=" O   GLY A  93 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 102 through 105
      removed outlier: 3.853A  pdb=" N   GLY A 105 " --> pdb=" O   PRO A 102 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'A' and resid 102 through 105'
    Processing helix  chain 'A' and resid 108 through 116
    Processing helix  chain 'A' and resid 127 through 141
      removed outlier: 4.779A  pdb=" N   PHE A 133 " --> pdb=" O   PRO A 129 " (cutoff:3.500A)
      removed outlier: 3.698A  pdb=" N   LEU A 136 " --> pdb=" O   PHE A 132 " (cutoff:3.500A)
      removed outlier: 3.574A  pdb=" N   GLY A 141 " --> pdb=" O   GLY A 137 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 148 through 167
      removed outlier: 3.576A  pdb=" N   GLN A 153 " --> pdb=" O   GLY A 149 " (cutoff:3.500A)
      removed outlier: 5.061A  pdb=" N   ILE A 154 " --> pdb=" O   PRO A 150 " (cutoff:3.500A)
      removed outlier: 3.564A  pdb=" N   ASN A 157 " --> pdb=" O   GLN A 153 " (cutoff:3.500A)
      removed outlier: 4.092A  pdb=" N   ILE A 158 " --> pdb=" O   ILE A 154 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 176 through 185
      removed outlier: 3.931A  pdb=" N   GLY A 181 " --> pdb=" O   LEU A 177 " (cutoff:3.500A)
      removed outlier: 3.643A  pdb=" N   ALA A 182 " --> pdb=" O   LEU A 178 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 194 through 203
      removed outlier: 3.843A  pdb=" N   ILE A 200 " --> pdb=" O   GLY A 196 " (cutoff:3.500A)
      removed outlier: 3.685A  pdb=" N   GLU A 202 " --> pdb=" O   LEU A 198 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 214 through 233
      removed outlier: 3.890A  pdb=" N   ILE A 220 " --> pdb=" O   LYS A 216 " (cutoff:3.500A)
      removed outlier: 4.970A  pdb=" N   GLY A 221 " --> pdb=" O   ALA A 217 " (cutoff:3.500A)
      removed outlier: 3.621A  pdb=" N   VAL A 222 " --> pdb=" O   VAL A 218 " (cutoff:3.500A)
      removed outlier: 3.876A  pdb=" N   ILE A 223 " --> pdb=" O   PHE A 219 " (cutoff:3.500A)
      removed outlier: 5.986A  pdb=" N   MET A 224 " --> pdb=" O   ILE A 220 " (cutoff:3.500A)
      removed outlier: 4.117A  pdb=" N   MET A 228 " --> pdb=" O   MET A 224 " (cutoff:3.500A)
      removed outlier: 4.273A  pdb=" N   PHE A 232 " --> pdb=" O   MET A 228 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 253 through 280
      removed outlier: 3.821A  pdb=" N   ILE A 257 " --> pdb=" O   TRP A 253 " (cutoff:3.500A)
      Proline residue:  A 267  - end of helix
      removed outlier: 4.330A  pdb=" N   ASP A 278 " --> pdb=" O   LEU A 274 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 287 through 306
      removed outlier: 3.656A  pdb=" N   LEU A 301 " --> pdb=" O   ALA A 297 " (cutoff:3.500A)
      removed outlier: 3.949A  pdb=" N   CYS A 302 " --> pdb=" O   ILE A 298 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 316 through 319
      removed outlier: 4.089A  pdb=" N   LEU A 319 " --> pdb=" O   GLY A 316 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'A' and resid 316 through 319'
    Processing helix  chain 'A' and resid 320 through 325
      removed outlier: 4.225A  pdb=" N   ALA A 325 " --> pdb=" O   PRO A 321 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 330 through 348
      removed outlier: 3.772A  pdb=" N   PHE A 337 " --> pdb=" O   LEU A 333 " (cutoff:3.500A)
      removed outlier: 4.168A  pdb=" N   ARG A 340 " --> pdb=" O   ILE A 336 " (cutoff:3.500A)
      removed outlier: 4.008A  pdb=" N   LEU A 346 " --> pdb=" O   ILE A 342 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 356 through 376
      removed outlier: 3.714A  pdb=" N   THR A 365 " --> pdb=" O   LEU A 361 " (cutoff:3.500A)
      removed outlier: 3.671A  pdb=" N   VAL A 366 " --> pdb=" O   ALA A 362 " (cutoff:3.500A)
      removed outlier: 3.913A  pdb=" N   LEU A 367 " --> pdb=" O   LEU A 363 " (cutoff:3.500A)
      removed outlier: 3.691A  pdb=" N   VAL A 374 " --> pdb=" O   ALA A 370 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 379 through 383
      removed outlier: 3.705A  pdb=" N   TYR A 382 " --> pdb=" O   PHE A 379 " (cutoff:3.500A)
      removed outlier: 3.594A  pdb=" N   HIS A 383 " --> pdb=" O   PRO A 380 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'A' and resid 379 through 383'
    Processing helix  chain 'A' and resid 387 through 393
      removed outlier: 3.685A  pdb=" N   ILE A 391 " --> pdb=" O   GLY A 387 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 393 through 401
      removed outlier: 4.611A  pdb=" N   LEU A 397 " --> pdb=" O   GLY A 393 " (cutoff:3.500A)
      removed outlier: 4.670A  pdb=" N   LEU A 398 " --> pdb=" O   MET A 394 " (cutoff:3.500A)
      removed outlier: 4.495A  pdb=" N   ALA A 399 " --> pdb=" O   GLY A 395 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 404 through 417
    Processing helix  chain 'A' and resid 418 through 420
      No H-bonds generated for 'chain 'A' and resid 418 through 420'
    Processing helix  chain 'A' and resid 421 through 437
      removed outlier: 4.152A  pdb=" N   THR A 433 " --> pdb=" O   GLY A 429 " (cutoff:3.500A)
      removed outlier: 3.821A  pdb=" N   LEU A 435 " --> pdb=" O   GLY A 431 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 444 through 458
      removed outlier: 4.124A  pdb=" N   ALA A 450 " --> pdb=" O   SER A 446 " (cutoff:3.500A)
      removed outlier: 3.710A  pdb=" N   GLN A 456 " --> pdb=" O   THR A 452 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 13 through 27
      removed outlier: 3.953A  pdb=" N   ARG B  23 " --> pdb=" O   ARG B  19 " (cutoff:3.500A)
      removed outlier: 3.602A  pdb=" N   GLN B  24 " --> pdb=" O   GLN B  20 " (cutoff:3.500A)
      removed outlier: 3.767A  pdb=" N   GLU B  27 " --> pdb=" O   ARG B  23 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 32 through 48
      removed outlier: 3.745A  pdb=" N   MET B  38 " --> pdb=" O   ALA B  34 " (cutoff:3.500A)
      removed outlier: 4.750A  pdb=" N   ALA B  40 " --> pdb=" O   LEU B  36 " (cutoff:3.500A)
      removed outlier: 3.684A  pdb=" N   VAL B  41 " --> pdb=" O   PHE B  37 " (cutoff:3.500A)
      removed outlier: 3.627A  pdb=" N   VAL B  46 " --> pdb=" O   VAL B  42 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 50 through 70
      removed outlier: 3.878A  pdb=" N   GLY B  56 " --> pdb=" O   ALA B  52 " (cutoff:3.500A)
      removed outlier: 3.513A  pdb=" N   LEU B  68 " --> pdb=" O   ARG B  64 " (cutoff:3.500A)
      removed outlier: 3.548A  pdb=" N   VAL B  69 " --> pdb=" O   MET B  65 " (cutoff:3.500A)
      removed outlier: 3.775A  pdb=" N   HIS B  70 " --> pdb=" O   GLY B  66 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 74 through 101
      removed outlier: 4.264A  pdb=" N   SER B  86 " --> pdb=" O   ALA B  82 " (cutoff:3.500A)
      removed outlier: 4.521A  pdb=" N   LEU B  89 " --> pdb=" O   CYS B  85 " (cutoff:3.500A)
      removed outlier: 3.835A  pdb=" N   GLY B  93 " --> pdb=" O   LEU B  89 " (cutoff:3.500A)
      removed outlier: 3.789A  pdb=" N   LEU B  96 " --> pdb=" O   PHE B  92 " (cutoff:3.500A)
      removed outlier: 3.862A  pdb=" N   VAL B  97 " --> pdb=" O   GLY B  93 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 108 through 116
    Processing helix  chain 'B' and resid 127 through 141
      removed outlier: 4.586A  pdb=" N   PHE B 133 " --> pdb=" O   PRO B 129 " (cutoff:3.500A)
      removed outlier: 4.109A  pdb=" N   LEU B 136 " --> pdb=" O   PHE B 132 " (cutoff:3.500A)
      removed outlier: 4.180A  pdb=" N   GLY B 137 " --> pdb=" O   PHE B 133 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 148 through 166
      removed outlier: 3.668A  pdb=" N   GLN B 153 " --> pdb=" O   GLY B 149 " (cutoff:3.500A)
      removed outlier: 4.113A  pdb=" N   ILE B 154 " --> pdb=" O   PRO B 150 " (cutoff:3.500A)
      removed outlier: 3.587A  pdb=" N   GLY B 159 " --> pdb=" O   GLY B 155 " (cutoff:3.500A)
      removed outlier: 3.565A  pdb=" N   ARG B 160 " --> pdb=" O   GLY B 156 " (cutoff:3.500A)
      removed outlier: 3.762A  pdb=" N   MET B 161 " --> pdb=" O   ASN B 157 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 171 through 191
      removed outlier: 3.701A  pdb=" N   HIS B 175 " --> pdb=" O   ASP B 171 " (cutoff:3.500A)
      removed outlier: 4.216A  pdb=" N   LEU B 178 " --> pdb=" O   ARG B 174 " (cutoff:3.500A)
      removed outlier: 4.021A  pdb=" N   ALA B 179 " --> pdb=" O   HIS B 175 " (cutoff:3.500A)
      removed outlier: 3.777A  pdb=" N   GLY B 181 " --> pdb=" O   LEU B 177 " (cutoff:3.500A)
      removed outlier: 3.868A  pdb=" N   ALA B 184 " --> pdb=" O   THR B 180 " (cutoff:3.500A)
      removed outlier: 3.585A  pdb=" N   LEU B 186 " --> pdb=" O   ALA B 182 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 194 through 203
      removed outlier: 3.821A  pdb=" N   LEU B 198 " --> pdb=" O   LEU B 194 " (cutoff:3.500A)
      removed outlier: 4.151A  pdb=" N   GLU B 202 " --> pdb=" O   LEU B 198 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 214 through 233
      removed outlier: 4.772A  pdb=" N   GLY B 221 " --> pdb=" O   ALA B 217 " (cutoff:3.500A)
      removed outlier: 4.017A  pdb=" N   VAL B 222 " --> pdb=" O   VAL B 218 " (cutoff:3.500A)
      removed outlier: 4.157A  pdb=" N   ILE B 223 " --> pdb=" O   PHE B 219 " (cutoff:3.500A)
      removed outlier: 5.990A  pdb=" N   MET B 224 " --> pdb=" O   ILE B 220 " (cutoff:3.500A)
      removed outlier: 4.225A  pdb=" N   MET B 228 " --> pdb=" O   MET B 224 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 253 through 285
      removed outlier: 3.802A  pdb=" N   ILE B 257 " --> pdb=" O   TRP B 253 " (cutoff:3.500A)
      Proline residue:  B 267  - end of helix
      removed outlier: 4.295A  pdb=" N   LYS B 271 " --> pdb=" O   PRO B 267 " (cutoff:3.500A)
      removed outlier: 3.831A  pdb=" N   GLN B 277 " --> pdb=" O   VAL B 273 " (cutoff:3.500A)
      removed outlier: 4.176A  pdb=" N   ASP B 278 " --> pdb=" O   LEU B 274 " (cutoff:3.500A)
      removed outlier: 3.586A  pdb=" N   VAL B 283 " --> pdb=" O   LEU B 279 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 287 through 306
    Processing helix  chain 'B' and resid 319 through 324
    Processing helix  chain 'B' and resid 329 through 349
      removed outlier: 3.623A  pdb=" N   ILE B 342 " --> pdb=" O   VAL B 338 " (cutoff:3.500A)
      removed outlier: 4.215A  pdb=" N   THR B 343 " --> pdb=" O   ALA B 339 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 356 through 379
      removed outlier: 4.246A  pdb=" N   THR B 365 " --> pdb=" O   LEU B 361 " (cutoff:3.500A)
      removed outlier: 4.139A  pdb=" N   VAL B 366 " --> pdb=" O   ALA B 362 " (cutoff:3.500A)
      removed outlier: 3.831A  pdb=" N   LEU B 367 " --> pdb=" O   LEU B 363 " (cutoff:3.500A)
      removed outlier: 4.081A  pdb=" N   VAL B 374 " --> pdb=" O   ALA B 370 " (cutoff:3.500A)
      removed outlier: 4.447A  pdb=" N   GLU B 377 " --> pdb=" O   MET B 373 " (cutoff:3.500A)
      removed outlier: 3.658A  pdb=" N   PHE B 379 " --> pdb=" O   ALA B 375 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 380 through 383
      removed outlier: 3.833A  pdb=" N   HIS B 383 " --> pdb=" O   PRO B 380 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'B' and resid 380 through 383'
    Processing helix  chain 'B' and resid 385 through 394
      removed outlier: 4.355A  pdb=" N   PHE B 389 " --> pdb=" O   GLU B 385 " (cutoff:3.500A)
      removed outlier: 3.606A  pdb=" N   ALA B 390 " --> pdb=" O   ALA B 386 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 396 through 401
    Processing helix  chain 'B' and resid 404 through 417
    Processing helix  chain 'B' and resid 422 through 432
      removed outlier: 3.791A  pdb=" N   LEU B 430 " --> pdb=" O   ILE B 426 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 433 through 438
    Processing helix  chain 'B' and resid 444 through 457
      removed outlier: 3.847A  pdb=" N   LEU B 449 " --> pdb=" O   TYR B 445 " (cutoff:3.500A)
      removed outlier: 4.261A  pdb=" N   ALA B 450 " --> pdb=" O   SER B 446 " (cutoff:3.500A)

    389 hydrogen bonds defined for protein.
    1167 hydrogen bond angles defined for protein.
    Restraints generated for nucleic acids:
      0 hydrogen bonds
      0 hydrogen bond angles
      0 basepair planarities
      0 basepair parallelities
      0 stacking parallelities
  Total time for adding SS restraints: 1.78

  Time building geometry restraints manager: 1.78 seconds

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

  Histogram of bond lengths:
        1.18 -     1.31: 1050
        1.31 -     1.43: 1771
        1.43 -     1.56: 3991
        1.56 -     1.68: 0
        1.68 -     1.81: 74
  Bond restraints: 6886
  Sorted by residual:
  bond pdb=" C   TYR A  75 "
       pdb=" N   PRO A  76 "
    ideal  model  delta    sigma   weight residual
    1.335  1.396 -0.062 1.19e-02 7.06e+03 2.68e+01
  bond pdb=" C   VAL B 127 "
       pdb=" O   VAL B 127 "
    ideal  model  delta    sigma   weight residual
    1.237  1.191  0.046 9.80e-03 1.04e+04 2.22e+01
  bond pdb=" C   TRP B 124 "
       pdb=" O   TRP B 124 "
    ideal  model  delta    sigma   weight residual
    1.236  1.180  0.056 1.28e-02 6.10e+03 1.91e+01
  bond pdb=" N   VAL B 127 "
       pdb=" CA  VAL B 127 "
    ideal  model  delta    sigma   weight residual
    1.452  1.486 -0.034 1.18e-02 7.18e+03 8.15e+00
  bond pdb=" C   ARG B 126 "
       pdb=" O   ARG B 126 "
    ideal  model  delta    sigma   weight residual
    1.237  1.209  0.028 1.10e-02 8.26e+03 6.41e+00
  ... (remaining 6881 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     2.83: 9133
        2.83 -     5.66: 172
        5.66 -     8.49: 32
        8.49 -    11.32: 3
       11.32 -    14.14: 4
  Bond angle restraints: 9344
  Sorted by residual:
  angle pdb=" N   VAL B 127 "
        pdb=" CA  VAL B 127 "
        pdb=" C   VAL B 127 "
      ideal   model   delta    sigma   weight residual
     112.96  105.66    7.30 1.00e+00 1.00e+00 5.33e+01
  angle pdb=" C   ARG B 126 "
        pdb=" N   VAL B 127 "
        pdb=" CA  VAL B 127 "
      ideal   model   delta    sigma   weight residual
     121.84  116.41    5.43 1.13e+00 7.83e-01 2.31e+01
  angle pdb=" C   SER A 329 "
        pdb=" N   MET A 330 "
        pdb=" CA  MET A 330 "
      ideal   model   delta    sigma   weight residual
     121.54  130.10   -8.56 1.91e+00 2.74e-01 2.01e+01
  angle pdb=" C   PHE B 166 "
        pdb=" N   ARG B 167 "
        pdb=" CA  ARG B 167 "
      ideal   model   delta    sigma   weight residual
     122.46  128.20   -5.74 1.41e+00 5.03e-01 1.66e+01
  angle pdb=" CA  TRP B 124 "
        pdb=" C   TRP B 124 "
        pdb=" N   TRP B 125 "
      ideal   model   delta    sigma   weight residual
     118.08  123.34   -5.26 1.30e+00 5.92e-01 1.64e+01
  ... (remaining 9339 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    15.86: 3424
       15.86 -    31.72: 449
       31.72 -    47.57: 113
       47.57 -    63.43: 9
       63.43 -    79.29: 7
  Dihedral angle restraints: 4002
    sinusoidal: 1520
      harmonic: 2482
  Sorted by residual:
  dihedral pdb=" CA  PHE B 219 "
           pdb=" C   PHE B 219 "
           pdb=" N   ILE B 220 "
           pdb=" CA  ILE B 220 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  151.21   28.79     0      5.00e+00 4.00e-02 3.32e+01
  dihedral pdb=" CA  ASP B 118 "
           pdb=" C   ASP B 118 "
           pdb=" N   GLN B 119 "
           pdb=" CA  GLN B 119 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  156.09   23.91     0      5.00e+00 4.00e-02 2.29e+01
  dihedral pdb=" CA  ASP A 118 "
           pdb=" C   ASP A 118 "
           pdb=" N   GLN A 119 "
           pdb=" CA  GLN A 119 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  156.31   23.69     0      5.00e+00 4.00e-02 2.25e+01
  ... (remaining 3999 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.059: 802
       0.059 -    0.118: 240
       0.118 -    0.176: 48
       0.176 -    0.235: 6
       0.235 -    0.294: 2
  Chirality restraints: 1098
  Sorted by residual:
  chirality pdb=" CA  TRP B 124 "
            pdb=" N   TRP B 124 "
            pdb=" C   TRP B 124 "
            pdb=" CB  TRP B 124 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.22    0.29 2.00e-01 2.50e+01 2.16e+00
  chirality pdb=" CB  THR A 324 "
            pdb=" CA  THR A 324 "
            pdb=" OG1 THR A 324 "
            pdb=" CG2 THR A 324 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.55    2.31    0.24 2.00e-01 2.50e+01 1.45e+00
  chirality pdb=" CB  ILE A 154 "
            pdb=" CA  ILE A 154 "
            pdb=" CG1 ILE A 154 "
            pdb=" CG2 ILE A 154 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.64    2.86   -0.21 2.00e-01 2.50e+01 1.14e+00
  ... (remaining 1095 not shown)

  Planarity restraints: 1174
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CA  MET A 330 "   -0.018 2.00e-02 2.50e+03   3.55e-02 1.26e+01
        pdb=" C   MET A 330 "    0.061 2.00e-02 2.50e+03
        pdb=" O   MET A 330 "   -0.023 2.00e-02 2.50e+03
        pdb=" N   GLY A 331 "   -0.021 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   ALA B 358 "   -0.056 5.00e-02 4.00e+02   8.42e-02 1.14e+01
        pdb=" N   PRO B 359 "    0.146 5.00e-02 4.00e+02
        pdb=" CA  PRO B 359 "   -0.042 5.00e-02 4.00e+02
        pdb=" CD  PRO B 359 "   -0.047 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   GLY B 266 "    0.051 5.00e-02 4.00e+02   7.76e-02 9.63e+00
        pdb=" N   PRO B 267 "   -0.134 5.00e-02 4.00e+02
        pdb=" CA  PRO B 267 "    0.041 5.00e-02 4.00e+02
        pdb=" CD  PRO B 267 "    0.042 5.00e-02 4.00e+02
  ... (remaining 1171 not shown)

  Histogram of nonbonded interaction distances:
        2.20 -     2.74: 719
        2.74 -     3.28: 6401
        3.28 -     3.82: 10899
        3.82 -     4.36: 12102
        4.36 -     4.90: 22058
  Nonbonded interactions: 52179
  Sorted by model distance:
  nonbonded pdb=" OE2 GLU B 103 "
            pdb=" NH2 ARG B 123 "
     model   vdw
     2.202 3.120
  nonbonded pdb=" OD1 ASN A 270 "
            pdb=" OG  SER A 401 "
     model   vdw
     2.302 3.040
  nonbonded pdb=" OE1 GLU A 414 "
            pdb=" OH  TYR B 419 "
     model   vdw
     2.308 3.040
  nonbonded pdb=" OH  TYR A 419 "
            pdb=" OE1 GLU B 414 "
     model   vdw
     2.314 3.040
  nonbonded pdb=" OD1 ASN A 287 "
            pdb=" OG1 THR A 289 "
     model   vdw
     2.317 3.040
  ... (remaining 52174 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: 0.04
Found NCS groups:
ncs_group {
  reference = chain 'A'
  selection = chain 'B'
}

Set up NCS constraints
  No NCS constraints will be used in refinement.
Set refine NCS operators
Adjust number of macro_cycles
  Number of macro_cycles: 10
Reset NCS operators
Extract rigid body selections
Check and reset occupancies
  Occupancies: min=1.00 max=1.00 mean=1.00
Load rotamer database and sin/cos tables
Set ADP refinement strategy
  ADPs will be refined as group one per residue
Make a string to write initial .geo file
Internal consistency checks
Time:
  Set random seed:                         0.000
  Set model cs if undefined:               0.000
  Decide on map wrapping:                  0.000
  Normalize map: mean=0, sd=1:             0.530
  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:          0.260
  Check model and map are aligned:         0.050
  Set scattering table:                    0.070
  Process input model:                     18.940
  Find NCS groups from input model:        0.220
  Set up NCS constraints:                  0.030
  Set refine NCS operators:                0.000
  Adjust number of macro_cycles:           0.000
  Reset NCS operators:                     0.000
  Extract rigid body selections:           0.000
  Check and reset occupancies:             0.000
  Load rotamer database and sin/cos tables:3.280
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   23.390
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8219
moved from start:          0.0000

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.008   0.070   6886  Z= 0.498
  Angle     :  1.029  14.144   9344  Z= 0.548
  Chirality :  0.059   0.294   1098
  Planarity :  0.009   0.084   1174
  Dihedral  : 14.947  79.288   2434
  Min Nonbonded Distance : 2.202

Molprobity Statistics.
  All-atom Clashscore : 5.07
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  6.26 %
    Favored  : 93.74 %
  Rotamer:
    Outliers :  0.74 %
    Allowed  : 12.43 %
    Favored  : 86.83 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -5.18 (0.19), residues: 894
  helix: -3.11 (0.14), residues: 638
  sheet:  None (None), residues: 0
  loop : -3.74 (0.29), residues: 256

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.034   0.003   TRP A 291 
 HIS   0.016   0.002   HIS A 284 
 PHE   0.030   0.002   PHE A 357 
 TYR   0.021   0.002   TYR B 419 
 ARG   0.005   0.000   ARG A 147 

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

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

  1788 Ramachandran restraints generated.
    894 Oldfield, 0 Emsley, 894 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1788 Ramachandran restraints generated.
    894 Oldfield, 0 Emsley, 894 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  137 residues out of total 676 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 132
  time to evaluate  : 0.729 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   22 ILE cc_start: 0.8579 (tt) cc_final: 0.8335 (tt)
REVERT: A   29 ASP cc_start: 0.8243 (t70) cc_final: 0.7978 (t70)
REVERT: A   38 MET cc_start: 0.8859 (mmt) cc_final: 0.8336 (mmt)
REVERT: A  165 ILE cc_start: 0.8158 (mm) cc_final: 0.7834 (mt)
REVERT: A  298 ILE cc_start: 0.8759 (tt) cc_final: 0.8486 (tt)
REVERT: A  332 MET cc_start: 0.7307 (tpt) cc_final: 0.6926 (tpp)
REVERT: A  360 MET cc_start: 0.8271 (mtm) cc_final: 0.7956 (mtt)
REVERT: B   20 GLN cc_start: 0.8690 (tm-30) cc_final: 0.7763 (tm-30)
REVERT: B   54 ASP cc_start: 0.8919 (t0) cc_final: 0.8628 (t0)
REVERT: B   75 TYR cc_start: 0.8242 (t80) cc_final: 0.7740 (t80)
REVERT: B  113 GLU cc_start: 0.8113 (tt0) cc_final: 0.7854 (tm-30)
REVERT: B  279 LEU cc_start: 0.8944 (tp) cc_final: 0.8707 (tp)
REVERT: B  391 ILE cc_start: 0.9150 (tp) cc_final: 0.8882 (tp)
  outliers start: 5
  outliers final: 4
  residues processed: 137
  average time/residue: 0.2096
  time to fit residues: 37.3357
Evaluate side-chains
  112 residues out of total 676 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 108
  time to evaluate  : 0.733 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  421 LEU
Chi-restraints excluded: chain B residue  122 VAL
Chi-restraints excluded: chain B residue  126 ARG
Chi-restraints excluded: chain B residue  127 VAL
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 74 optimal weight:    1.9990
   chunk 66 optimal weight:    0.6980
   chunk 37 optimal weight:    3.9990
   chunk 22 optimal weight:    0.4980
   chunk 44 optimal weight:    0.8980
   chunk 35 optimal weight:    0.6980
   chunk 68 optimal weight:    0.9990
   chunk 26 optimal weight:    0.9980
   chunk 41 optimal weight:    0.9980
   chunk 51 optimal weight:    0.9990
   chunk 79 optimal weight:    0.7980
   overall best weight:    0.7180

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

Flipped N/Q/H residues before XYZ refinement:
A 207 GLN
B 207 GLN
B 418 ASN

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3148 r_free = 0.3148 target = 0.111656 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 36)----------------|
| r_work = 0.2881 r_free = 0.2881 target = 0.092366 restraints weight = 9887.774|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 30)----------------|
| r_work = 0.2924 r_free = 0.2924 target = 0.095222 restraints weight = 5722.624|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 37)----------------|
| r_work = 0.2952 r_free = 0.2952 target = 0.097155 restraints weight = 3952.292|
|-----------------------------------------------------------------------------|
r_work (final): 0.2954
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8017
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      :  0.003   0.027   6886  Z= 0.180
  Angle     :  0.597   9.049   9344  Z= 0.297
  Chirality :  0.040   0.129   1098
  Planarity :  0.006   0.064   1174
  Dihedral  :  5.469  36.179    966
  Min Nonbonded Distance : 2.597

Molprobity Statistics.
  All-atom Clashscore : 4.57
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.70 %
    Favored  : 95.30 %
  Rotamer:
    Outliers :  1.78 %
    Allowed  : 18.20 %
    Favored  : 80.03 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -2.96 (0.26), residues: 894
  helix: -1.33 (0.19), residues: 644
  sheet:  None (None), residues: 0
  loop : -3.35 (0.33), residues: 250

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.011   0.001   TRP A 291 
 HIS   0.009   0.001   HIS B 284 
 PHE   0.020   0.001   PHE A  92 
 TYR   0.021   0.001   TYR B 419 
 ARG   0.007   0.001   ARG A 282 

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

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

  1788 Ramachandran restraints generated.
    894 Oldfield, 0 Emsley, 894 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1788 Ramachandran restraints generated.
    894 Oldfield, 0 Emsley, 894 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  126 residues out of total 676 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 12
    poor density    : 114
  time to evaluate  : 0.695 
Fit side-chains
REVERT: A   23 ARG cc_start: 0.7943 (ttp-110) cc_final: 0.7691 (ttm110)
REVERT: A   29 ASP cc_start: 0.8302 (t70) cc_final: 0.8078 (t70)
REVERT: A   38 MET cc_start: 0.8758 (mmt) cc_final: 0.8025 (mmt)
REVERT: A   54 ASP cc_start: 0.9073 (t0) cc_final: 0.8813 (t0)
REVERT: A  165 ILE cc_start: 0.8333 (mm) cc_final: 0.8071 (mt)
REVERT: A  298 ILE cc_start: 0.8334 (tt) cc_final: 0.8098 (tt)
REVERT: A  332 MET cc_start: 0.6725 (tpt) cc_final: 0.6432 (mmt)
REVERT: A  360 MET cc_start: 0.8147 (mtm) cc_final: 0.7896 (mtt)
REVERT: A  423 LEU cc_start: 0.8437 (OUTLIER) cc_final: 0.8204 (mt)
REVERT: A  430 LEU cc_start: 0.8777 (tp) cc_final: 0.8214 (tt)
REVERT: B   20 GLN cc_start: 0.8623 (tm-30) cc_final: 0.7543 (tm-30)
REVERT: B   54 ASP cc_start: 0.8722 (t0) cc_final: 0.8402 (t0)
REVERT: B  113 GLU cc_start: 0.7954 (tt0) cc_final: 0.7740 (tm-30)
REVERT: B  136 LEU cc_start: 0.8443 (tp) cc_final: 0.8103 (tp)
REVERT: B  148 GLU cc_start: 0.8260 (pp20) cc_final: 0.7975 (pp20)
REVERT: B  391 ILE cc_start: 0.8881 (tp) cc_final: 0.8609 (tp)
  outliers start: 12
  outliers final: 8
  residues processed: 122
  average time/residue: 0.1402
  time to fit residues: 24.8265
Evaluate side-chains
  112 residues out of total 676 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 9
    poor density    : 103
  time to evaluate  : 0.725 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  161 MET
Chi-restraints excluded: chain A residue  421 LEU
Chi-restraints excluded: chain A residue  423 LEU
Chi-restraints excluded: chain B residue  122 VAL
Chi-restraints excluded: chain B residue  127 VAL
Chi-restraints excluded: chain B residue  197 ILE
Chi-restraints excluded: chain B residue  219 PHE
Chi-restraints excluded: chain B residue  236 VAL
Chi-restraints excluded: chain B residue  350 SER
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 43 optimal weight:    0.9980
   chunk 29 optimal weight:    6.9990
   chunk 46 optimal weight:    0.9990
   chunk 79 optimal weight:    2.9990
   chunk 8 optimal weight:    0.8980
   chunk 54 optimal weight:    1.9990
   chunk 15 optimal weight:    0.9980
   chunk 81 optimal weight:    0.7980
   chunk 72 optimal weight:    7.9990
   chunk 35 optimal weight:    0.5980
   chunk 83 optimal weight:    2.9990
   overall best weight:    0.8580

-------------------------------------------------------------------------------
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 = 0.3150 r_free = 0.3150 target = 0.111741 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 37)----------------|
| r_work = 0.2872 r_free = 0.2872 target = 0.091787 restraints weight = 10095.856|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 36)----------------|
| r_work = 0.2918 r_free = 0.2918 target = 0.094890 restraints weight = 5587.159|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 37)----------------|
| r_work = 0.2950 r_free = 0.2950 target = 0.097042 restraints weight = 3749.247|
|-----------------------------------------------------------------------------|
r_work (final): 0.2949
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8097
moved from start:          0.1708

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.027   6886  Z= 0.190
  Angle     :  0.577   9.007   9344  Z= 0.282
  Chirality :  0.041   0.124   1098
  Planarity :  0.005   0.059   1174
  Dihedral  :  4.976  34.089    962
  Min Nonbonded Distance : 2.616

Molprobity Statistics.
  All-atom Clashscore : 4.93
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.70 %
    Favored  : 95.30 %
  Rotamer:
    Outliers :  2.51 %
    Allowed  : 20.71 %
    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 (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -2.04 (0.28), residues: 894
  helix: -0.64 (0.21), residues: 648
  sheet:  None (None), residues: 0
  loop : -3.08 (0.35), residues: 246

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.011   0.001   TRP A 291 
 HIS   0.007   0.001   HIS B 284 
 PHE   0.017   0.001   PHE A  92 
 TYR   0.013   0.001   TYR B 419 
 ARG   0.004   0.000   ARG A 282 

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

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

  1788 Ramachandran restraints generated.
    894 Oldfield, 0 Emsley, 894 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1788 Ramachandran restraints generated.
    894 Oldfield, 0 Emsley, 894 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  125 residues out of total 676 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 17
    poor density    : 108
  time to evaluate  : 0.727 
Fit side-chains
REVERT: A   29 ASP cc_start: 0.8275 (t70) cc_final: 0.8056 (t70)
REVERT: A   38 MET cc_start: 0.8887 (mmt) cc_final: 0.8281 (mmt)
REVERT: A   54 ASP cc_start: 0.9116 (t0) cc_final: 0.8786 (t0)
REVERT: A  298 ILE cc_start: 0.8548 (tt) cc_final: 0.8298 (tt)
REVERT: A  423 LEU cc_start: 0.8519 (OUTLIER) cc_final: 0.8298 (mt)
REVERT: B   20 GLN cc_start: 0.8690 (tm-30) cc_final: 0.7565 (tm-30)
REVERT: B   54 ASP cc_start: 0.8747 (t0) cc_final: 0.8395 (t0)
REVERT: B  113 GLU cc_start: 0.7966 (tt0) cc_final: 0.7640 (tm-30)
REVERT: B  136 LEU cc_start: 0.8526 (tp) cc_final: 0.8192 (tp)
REVERT: B  144 VAL cc_start: 0.9011 (OUTLIER) cc_final: 0.8778 (p)
REVERT: B  148 GLU cc_start: 0.8357 (pp20) cc_final: 0.8068 (pp20)
REVERT: B  391 ILE cc_start: 0.9014 (tp) cc_final: 0.8683 (tp)
  outliers start: 17
  outliers final: 14
  residues processed: 119
  average time/residue: 0.1343
  time to fit residues: 23.6172
Evaluate side-chains
  120 residues out of total 676 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 16
    poor density    : 104
  time to evaluate  : 0.689 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  161 MET
Chi-restraints excluded: chain A residue  168 LEU
Chi-restraints excluded: chain A residue  292 VAL
Chi-restraints excluded: chain A residue  312 THR
Chi-restraints excluded: chain A residue  397 LEU
Chi-restraints excluded: chain A residue  421 LEU
Chi-restraints excluded: chain A residue  423 LEU
Chi-restraints excluded: chain A residue  425 MET
Chi-restraints excluded: chain B residue   84 LEU
Chi-restraints excluded: chain B residue  122 VAL
Chi-restraints excluded: chain B residue  144 VAL
Chi-restraints excluded: chain B residue  197 ILE
Chi-restraints excluded: chain B residue  212 LEU
Chi-restraints excluded: chain B residue  219 PHE
Chi-restraints excluded: chain B residue  293 LEU
Chi-restraints excluded: chain B residue  365 THR
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 4 optimal weight:    1.9990
   chunk 23 optimal weight:    5.9990
   chunk 58 optimal weight:    0.7980
   chunk 31 optimal weight:    1.9990
   chunk 46 optimal weight:    0.7980
   chunk 62 optimal weight:    0.9980
   chunk 40 optimal weight:    2.9990
   chunk 20 optimal weight:    1.9990
   chunk 64 optimal weight:    0.8980
   chunk 37 optimal weight:    2.9990
   chunk 65 optimal weight:    0.6980
   overall best weight:    0.8380

-------------------------------------------------------------------------------
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 = 0.3150 r_free = 0.3150 target = 0.112120 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 36)----------------|
| r_work = 0.2872 r_free = 0.2872 target = 0.092102 restraints weight = 10040.651|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 33)----------------|
| r_work = 0.2918 r_free = 0.2918 target = 0.095217 restraints weight = 5612.828|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 31)----------------|
| r_work = 0.2950 r_free = 0.2950 target = 0.097396 restraints weight = 3783.023|
|-----------------------------------------------------------------------------|
r_work (final): 0.2949
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8097
moved from start:          0.1902

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.044   6886  Z= 0.190
  Angle     :  0.558   8.984   9344  Z= 0.273
  Chirality :  0.040   0.120   1098
  Planarity :  0.005   0.057   1174
  Dihedral  :  4.740  28.396    961
  Min Nonbonded Distance : 2.576

Molprobity Statistics.
  All-atom Clashscore : 5.15
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.81 %
    Favored  : 95.19 %
  Rotamer:
    Outliers :  3.40 %
    Allowed  : 21.30 %
    Favored  : 75.30 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -1.55 (0.29), residues: 894
  helix: -0.29 (0.21), residues: 648
  sheet:  None (None), residues: 0
  loop : -2.88 (0.37), residues: 246

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.010   0.001   TRP A 291 
 HIS   0.006   0.000   HIS B 284 
 PHE   0.015   0.001   PHE A  92 
 TYR   0.009   0.001   TYR B 419 
 ARG   0.003   0.000   ARG A 282 

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

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

  1788 Ramachandran restraints generated.
    894 Oldfield, 0 Emsley, 894 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1788 Ramachandran restraints generated.
    894 Oldfield, 0 Emsley, 894 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  131 residues out of total 676 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 23
    poor density    : 108
  time to evaluate  : 0.670 
Fit side-chains
REVERT: A   29 ASP cc_start: 0.8324 (t70) cc_final: 0.8088 (t70)
REVERT: A   38 MET cc_start: 0.8892 (mmt) cc_final: 0.8321 (mmt)
REVERT: A   54 ASP cc_start: 0.9092 (t0) cc_final: 0.8751 (t0)
REVERT: A  298 ILE cc_start: 0.8465 (tt) cc_final: 0.8215 (tt)
REVERT: A  328 PHE cc_start: 0.7269 (OUTLIER) cc_final: 0.7012 (m-10)
REVERT: A  423 LEU cc_start: 0.8522 (OUTLIER) cc_final: 0.8313 (mt)
REVERT: B   20 GLN cc_start: 0.8723 (tm-30) cc_final: 0.7584 (tm-30)
REVERT: B   54 ASP cc_start: 0.8739 (t0) cc_final: 0.8369 (t0)
REVERT: B  113 GLU cc_start: 0.7929 (tt0) cc_final: 0.7595 (tm-30)
REVERT: B  136 LEU cc_start: 0.8515 (tp) cc_final: 0.8182 (tp)
REVERT: B  144 VAL cc_start: 0.9041 (OUTLIER) cc_final: 0.8825 (p)
REVERT: B  148 GLU cc_start: 0.8369 (pp20) cc_final: 0.8128 (pp20)
REVERT: B  224 MET cc_start: 0.8913 (mmm) cc_final: 0.8703 (tpp)
REVERT: B  391 ILE cc_start: 0.9060 (tp) cc_final: 0.8770 (tp)
  outliers start: 23
  outliers final: 15
  residues processed: 124
  average time/residue: 0.1266
  time to fit residues: 23.2403
Evaluate side-chains
  120 residues out of total 676 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 18
    poor density    : 102
  time to evaluate  : 0.655 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  219 PHE
Chi-restraints excluded: chain A residue  292 VAL
Chi-restraints excluded: chain A residue  312 THR
Chi-restraints excluded: chain A residue  328 PHE
Chi-restraints excluded: chain A residue  397 LEU
Chi-restraints excluded: chain A residue  421 LEU
Chi-restraints excluded: chain A residue  423 LEU
Chi-restraints excluded: chain A residue  425 MET
Chi-restraints excluded: chain B residue   84 LEU
Chi-restraints excluded: chain B residue  122 VAL
Chi-restraints excluded: chain B residue  144 VAL
Chi-restraints excluded: chain B residue  197 ILE
Chi-restraints excluded: chain B residue  212 LEU
Chi-restraints excluded: chain B residue  219 PHE
Chi-restraints excluded: chain B residue  222 VAL
Chi-restraints excluded: chain B residue  236 VAL
Chi-restraints excluded: chain B residue  293 LEU
Chi-restraints excluded: chain B residue  365 THR
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 37 optimal weight:    0.0030
   chunk 13 optimal weight:    0.9980
   chunk 84 optimal weight:    2.9990
   chunk 38 optimal weight:    0.9990
   chunk 51 optimal weight:    0.8980
   chunk 79 optimal weight:    0.8980
   chunk 16 optimal weight:    3.9990
   chunk 62 optimal weight:    0.5980
   chunk 14 optimal weight:    0.9990
   chunk 81 optimal weight:    0.9990
   chunk 35 optimal weight:    0.6980
   overall best weight:    0.6190

-------------------------------------------------------------------------------
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 = 0.3169 r_free = 0.3169 target = 0.113423 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 32)----------------|
| r_work = 0.2895 r_free = 0.2895 target = 0.093491 restraints weight = 9869.102|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 32)----------------|
| r_work = 0.2940 r_free = 0.2940 target = 0.096555 restraints weight = 5523.682|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 30)----------------|
| r_work = 0.2970 r_free = 0.2970 target = 0.098700 restraints weight = 3721.661|
|-----------------------------------------------------------------------------|
r_work (final): 0.2965
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8061
moved from start:          0.2127

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.027   6886  Z= 0.164
  Angle     :  0.550   9.077   9344  Z= 0.269
  Chirality :  0.040   0.120   1098
  Planarity :  0.005   0.055   1174
  Dihedral  :  4.560  26.239    961
  Min Nonbonded Distance : 2.582

Molprobity Statistics.
  All-atom Clashscore : 5.07
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.36 %
    Favored  : 95.64 %
  Rotamer:
    Outliers :  3.11 %
    Allowed  : 22.49 %
    Favored  : 74.41 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -1.19 (0.29), residues: 894
  helix:  0.00 (0.22), residues: 642
  sheet:  None (None), residues: 0
  loop : -2.75 (0.36), residues: 252

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.011   0.001   TRP B 125 
 HIS   0.005   0.000   HIS B 284 
 PHE   0.013   0.001   PHE A  92 
 TYR   0.008   0.001   TYR A 419 
 ARG   0.007   0.000   ARG A  23 

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

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

  1788 Ramachandran restraints generated.
    894 Oldfield, 0 Emsley, 894 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1788 Ramachandran restraints generated.
    894 Oldfield, 0 Emsley, 894 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  133 residues out of total 676 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 21
    poor density    : 112
  time to evaluate  : 0.668 
Fit side-chains
REVERT: A   29 ASP cc_start: 0.8312 (t70) cc_final: 0.8094 (t70)
REVERT: A   38 MET cc_start: 0.8882 (mmt) cc_final: 0.8283 (mmt)
REVERT: A   54 ASP cc_start: 0.9103 (t0) cc_final: 0.8754 (t0)
REVERT: A  298 ILE cc_start: 0.8446 (tt) cc_final: 0.8106 (tt)
REVERT: A  328 PHE cc_start: 0.7042 (OUTLIER) cc_final: 0.6744 (m-10)
REVERT: A  422 ILE cc_start: 0.8718 (tp) cc_final: 0.8434 (tp)
REVERT: B   20 GLN cc_start: 0.8722 (tm-30) cc_final: 0.7842 (tm-30)
REVERT: B   54 ASP cc_start: 0.8695 (t0) cc_final: 0.8331 (t0)
REVERT: B  113 GLU cc_start: 0.7965 (tt0) cc_final: 0.7582 (tm-30)
REVERT: B  136 LEU cc_start: 0.8433 (tp) cc_final: 0.8105 (tp)
REVERT: B  144 VAL cc_start: 0.9037 (OUTLIER) cc_final: 0.8823 (p)
REVERT: B  148 GLU cc_start: 0.8368 (pp20) cc_final: 0.8058 (pp20)
REVERT: B  391 ILE cc_start: 0.9025 (tp) cc_final: 0.8721 (tp)
  outliers start: 21
  outliers final: 14
  residues processed: 127
  average time/residue: 0.1386
  time to fit residues: 25.4548
Evaluate side-chains
  123 residues out of total 676 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 16
    poor density    : 107
  time to evaluate  : 0.776 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  214 SER
Chi-restraints excluded: chain A residue  219 PHE
Chi-restraints excluded: chain A residue  312 THR
Chi-restraints excluded: chain A residue  328 PHE
Chi-restraints excluded: chain A residue  397 LEU
Chi-restraints excluded: chain A residue  421 LEU
Chi-restraints excluded: chain A residue  425 MET
Chi-restraints excluded: chain B residue  122 VAL
Chi-restraints excluded: chain B residue  144 VAL
Chi-restraints excluded: chain B residue  197 ILE
Chi-restraints excluded: chain B residue  212 LEU
Chi-restraints excluded: chain B residue  219 PHE
Chi-restraints excluded: chain B residue  222 VAL
Chi-restraints excluded: chain B residue  236 VAL
Chi-restraints excluded: chain B residue  293 LEU
Chi-restraints excluded: chain B residue  328 PHE
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 84 optimal weight:    2.9990
   chunk 37 optimal weight:    4.9990
   chunk 42 optimal weight:    0.7980
   chunk 6 optimal weight:    5.9990
   chunk 54 optimal weight:    0.7980
   chunk 78 optimal weight:    0.6980
   chunk 26 optimal weight:    0.9980
   chunk 46 optimal weight:    0.0570
   chunk 61 optimal weight:    0.6980
   chunk 52 optimal weight:    2.9990
   chunk 16 optimal weight:    0.6980
   overall best weight:    0.5898

-------------------------------------------------------------------------------
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 = 0.3170 r_free = 0.3170 target = 0.113536 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 37)----------------|
| r_work = 0.2901 r_free = 0.2901 target = 0.093849 restraints weight = 9878.814|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 32)----------------|
| r_work = 0.2945 r_free = 0.2945 target = 0.096910 restraints weight = 5644.668|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 39)----------------|
| r_work = 0.2974 r_free = 0.2974 target = 0.098917 restraints weight = 3851.369|
|-----------------------------------------------------------------------------|
r_work (final): 0.2977
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8059
moved from start:          0.2254

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.027   6886  Z= 0.157
  Angle     :  0.541   8.988   9344  Z= 0.264
  Chirality :  0.040   0.123   1098
  Planarity :  0.005   0.053   1174
  Dihedral  :  4.417  26.107    961
  Min Nonbonded Distance : 2.610

Molprobity Statistics.
  All-atom Clashscore : 5.22
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.25 %
    Favored  : 95.75 %
  Rotamer:
    Outliers :  3.55 %
    Allowed  : 23.37 %
    Favored  : 73.08 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.99 (0.29), residues: 894
  helix:  0.10 (0.22), residues: 648
  sheet:  None (None), residues: 0
  loop : -2.60 (0.38), residues: 246

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.013   0.001   TRP B 125 
 HIS   0.006   0.000   HIS B 284 
 PHE   0.011   0.001   PHE A  92 
 TYR   0.025   0.001   TYR B 419 
 ARG   0.007   0.000   ARG A  23 

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

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

  1788 Ramachandran restraints generated.
    894 Oldfield, 0 Emsley, 894 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1788 Ramachandran restraints generated.
    894 Oldfield, 0 Emsley, 894 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  134 residues out of total 676 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 24
    poor density    : 110
  time to evaluate  : 0.770 
Fit side-chains
   revert: symmetry clash
REVERT: A   38 MET cc_start: 0.8890 (mmt) cc_final: 0.8277 (mmt)
REVERT: A  298 ILE cc_start: 0.8469 (tt) cc_final: 0.8137 (tt)
REVERT: A  328 PHE cc_start: 0.6885 (OUTLIER) cc_final: 0.6527 (m-10)
REVERT: A  422 ILE cc_start: 0.8671 (tp) cc_final: 0.8419 (tp)
REVERT: B   20 GLN cc_start: 0.8651 (tm-30) cc_final: 0.7779 (tm-30)
REVERT: B   54 ASP cc_start: 0.8697 (t0) cc_final: 0.8317 (t0)
REVERT: B  113 GLU cc_start: 0.7946 (tt0) cc_final: 0.7585 (tm-30)
REVERT: B  144 VAL cc_start: 0.9049 (OUTLIER) cc_final: 0.8837 (p)
REVERT: B  148 GLU cc_start: 0.8362 (pp20) cc_final: 0.8119 (pp20)
REVERT: B  357 PHE cc_start: 0.8088 (OUTLIER) cc_final: 0.7336 (m-80)
REVERT: B  391 ILE cc_start: 0.9059 (tp) cc_final: 0.8720 (tp)
REVERT: B  416 THR cc_start: 0.9427 (m) cc_final: 0.9198 (m)
  outliers start: 24
  outliers final: 14
  residues processed: 127
  average time/residue: 0.1380
  time to fit residues: 25.5758
Evaluate side-chains
  120 residues out of total 676 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 17
    poor density    : 103
  time to evaluate  : 0.659 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  214 SER
Chi-restraints excluded: chain A residue  219 PHE
Chi-restraints excluded: chain A residue  276 MET
Chi-restraints excluded: chain A residue  312 THR
Chi-restraints excluded: chain A residue  328 PHE
Chi-restraints excluded: chain A residue  330 MET
Chi-restraints excluded: chain A residue  397 LEU
Chi-restraints excluded: chain A residue  421 LEU
Chi-restraints excluded: chain A residue  425 MET
Chi-restraints excluded: chain B residue  122 VAL
Chi-restraints excluded: chain B residue  144 VAL
Chi-restraints excluded: chain B residue  197 ILE
Chi-restraints excluded: chain B residue  212 LEU
Chi-restraints excluded: chain B residue  219 PHE
Chi-restraints excluded: chain B residue  222 VAL
Chi-restraints excluded: chain B residue  328 PHE
Chi-restraints excluded: chain B residue  357 PHE
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 24 optimal weight:    1.9990
   chunk 70 optimal weight:    0.9990
   chunk 8 optimal weight:    0.9990
   chunk 13 optimal weight:    0.7980
   chunk 63 optimal weight:    2.9990
   chunk 15 optimal weight:    0.6980
   chunk 37 optimal weight:    1.9990
   chunk 12 optimal weight:    0.7980
   chunk 76 optimal weight:    0.9980
   chunk 35 optimal weight:    0.7980
   chunk 86 optimal weight:    3.9990
   overall best weight:    0.8180

-------------------------------------------------------------------------------
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 = 0.3162 r_free = 0.3162 target = 0.112918 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 41)----------------|
| r_work = 0.2892 r_free = 0.2892 target = 0.093274 restraints weight = 9919.977|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 38)----------------|
| r_work = 0.2938 r_free = 0.2938 target = 0.096348 restraints weight = 5628.693|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 33)----------------|
| r_work = 0.2967 r_free = 0.2967 target = 0.098402 restraints weight = 3823.414|
|-----------------------------------------------------------------------------|
r_work (final): 0.2960
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8076
moved from start:          0.2316

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.029   6886  Z= 0.186
  Angle     :  0.555   8.899   9344  Z= 0.273
  Chirality :  0.040   0.119   1098
  Planarity :  0.005   0.054   1174
  Dihedral  :  4.391  26.571    961
  Min Nonbonded Distance : 2.515

Molprobity Statistics.
  All-atom Clashscore : 5.65
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.25 %
    Favored  : 95.75 %
  Rotamer:
    Outliers :  3.11 %
    Allowed  : 24.56 %
    Favored  : 72.34 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.87 (0.29), residues: 894
  helix:  0.20 (0.22), residues: 648
  sheet:  None (None), residues: 0
  loop : -2.59 (0.37), residues: 246

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.014   0.001   TRP A 291 
 HIS   0.006   0.000   HIS B 284 
 PHE   0.012   0.001   PHE A  92 
 TYR   0.017   0.001   TYR B 419 
 ARG   0.010   0.000   ARG A  23 

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

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

  1788 Ramachandran restraints generated.
    894 Oldfield, 0 Emsley, 894 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1788 Ramachandran restraints generated.
    894 Oldfield, 0 Emsley, 894 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  125 residues out of total 676 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 21
    poor density    : 104
  time to evaluate  : 0.733 
Fit side-chains
REVERT: A   38 MET cc_start: 0.8910 (mmt) cc_final: 0.8303 (mmt)
REVERT: A  298 ILE cc_start: 0.8534 (tt) cc_final: 0.8185 (tt)
REVERT: A  328 PHE cc_start: 0.6950 (OUTLIER) cc_final: 0.6574 (m-10)
REVERT: A  422 ILE cc_start: 0.8699 (tp) cc_final: 0.8466 (tp)
REVERT: B   54 ASP cc_start: 0.8702 (t0) cc_final: 0.8313 (t0)
REVERT: B  113 GLU cc_start: 0.7957 (tt0) cc_final: 0.7591 (tm-30)
REVERT: B  144 VAL cc_start: 0.9058 (OUTLIER) cc_final: 0.8834 (p)
REVERT: B  148 GLU cc_start: 0.8414 (pp20) cc_final: 0.8209 (pp20)
REVERT: B  357 PHE cc_start: 0.8047 (OUTLIER) cc_final: 0.7357 (m-80)
REVERT: B  391 ILE cc_start: 0.9166 (tp) cc_final: 0.8753 (tp)
  outliers start: 21
  outliers final: 16
  residues processed: 120
  average time/residue: 0.1361
  time to fit residues: 24.1459
Evaluate side-chains
  119 residues out of total 676 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 100
  time to evaluate  : 0.723 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  214 SER
Chi-restraints excluded: chain A residue  219 PHE
Chi-restraints excluded: chain A residue  276 MET
Chi-restraints excluded: chain A residue  283 VAL
Chi-restraints excluded: chain A residue  292 VAL
Chi-restraints excluded: chain A residue  312 THR
Chi-restraints excluded: chain A residue  328 PHE
Chi-restraints excluded: chain A residue  397 LEU
Chi-restraints excluded: chain A residue  421 LEU
Chi-restraints excluded: chain A residue  425 MET
Chi-restraints excluded: chain B residue  116 LEU
Chi-restraints excluded: chain B residue  144 VAL
Chi-restraints excluded: chain B residue  197 ILE
Chi-restraints excluded: chain B residue  212 LEU
Chi-restraints excluded: chain B residue  215 ILE
Chi-restraints excluded: chain B residue  219 PHE
Chi-restraints excluded: chain B residue  222 VAL
Chi-restraints excluded: chain B residue  328 PHE
Chi-restraints excluded: chain B residue  357 PHE
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 45 optimal weight:    0.7980
   chunk 1 optimal weight:    0.5980
   chunk 14 optimal weight:    0.8980
   chunk 30 optimal weight:    0.0870
   chunk 51 optimal weight:    2.9990
   chunk 54 optimal weight:    3.9990
   chunk 60 optimal weight:    1.9990
   chunk 69 optimal weight:    0.3980
   chunk 36 optimal weight:    0.0040
   chunk 4 optimal weight:    0.6980
   chunk 72 optimal weight:    5.9990
   overall best weight:    0.3570

-------------------------------------------------------------------------------
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 = 0.3212 r_free = 0.3212 target = 0.116658 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 38)----------------|
| r_work = 0.2938 r_free = 0.2938 target = 0.096573 restraints weight = 9856.655|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 38)----------------|
| r_work = 0.2982 r_free = 0.2982 target = 0.099620 restraints weight = 5771.379|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 30)----------------|
| r_work = 0.3010 r_free = 0.3010 target = 0.101619 restraints weight = 3989.147|
|-----------------------------------------------------------------------------|
r_work (final): 0.3007
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8005
moved from start:          0.2537

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.026   6886  Z= 0.142
  Angle     :  0.571  11.156   9344  Z= 0.269
  Chirality :  0.040   0.231   1098
  Planarity :  0.005   0.052   1174
  Dihedral  :  4.169  27.084    960
  Min Nonbonded Distance : 2.502

Molprobity Statistics.
  All-atom Clashscore : 5.00
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.14 %
    Favored  : 95.86 %
  Rotamer:
    Outliers :  3.11 %
    Allowed  : 25.00 %
    Favored  : 71.89 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.59 (0.30), residues: 894
  helix:  0.38 (0.22), residues: 644
  sheet:  None (None), residues: 0
  loop : -2.35 (0.39), residues: 250

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.013   0.001   TRP A 291 
 HIS   0.005   0.000   HIS B 284 
 PHE   0.010   0.001   PHE A  92 
 TYR   0.032   0.001   TYR B 419 
 ARG   0.009   0.000   ARG A  23 

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

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

  1788 Ramachandran restraints generated.
    894 Oldfield, 0 Emsley, 894 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1788 Ramachandran restraints generated.
    894 Oldfield, 0 Emsley, 894 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  137 residues out of total 676 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 21
    poor density    : 116
  time to evaluate  : 0.719 
Fit side-chains
REVERT: A   38 MET cc_start: 0.8825 (mmt) cc_final: 0.8156 (mmt)
REVERT: A  298 ILE cc_start: 0.8456 (tt) cc_final: 0.8057 (tt)
REVERT: A  409 ILE cc_start: 0.8298 (mm) cc_final: 0.8045 (mt)
REVERT: A  422 ILE cc_start: 0.8667 (tp) cc_final: 0.8466 (tp)
REVERT: A  445 TYR cc_start: 0.9052 (m-10) cc_final: 0.8789 (m-10)
REVERT: B   38 MET cc_start: 0.7868 (mmt) cc_final: 0.6805 (mmt)
REVERT: B   54 ASP cc_start: 0.8661 (t0) cc_final: 0.8267 (t0)
REVERT: B  113 GLU cc_start: 0.7884 (tt0) cc_final: 0.7540 (tm-30)
REVERT: B  144 VAL cc_start: 0.9038 (OUTLIER) cc_final: 0.8813 (p)
REVERT: B  218 VAL cc_start: 0.7838 (p) cc_final: 0.7563 (p)
REVERT: B  357 PHE cc_start: 0.8069 (OUTLIER) cc_final: 0.7325 (m-80)
REVERT: B  391 ILE cc_start: 0.8993 (tp) cc_final: 0.8737 (tp)
  outliers start: 21
  outliers final: 13
  residues processed: 130
  average time/residue: 0.1292
  time to fit residues: 24.9374
Evaluate side-chains
  121 residues out of total 676 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 15
    poor density    : 106
  time to evaluate  : 0.694 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  214 SER
Chi-restraints excluded: chain A residue  219 PHE
Chi-restraints excluded: chain A residue  283 VAL
Chi-restraints excluded: chain A residue  292 VAL
Chi-restraints excluded: chain A residue  397 LEU
Chi-restraints excluded: chain A residue  421 LEU
Chi-restraints excluded: chain A residue  425 MET
Chi-restraints excluded: chain B residue  144 VAL
Chi-restraints excluded: chain B residue  197 ILE
Chi-restraints excluded: chain B residue  212 LEU
Chi-restraints excluded: chain B residue  215 ILE
Chi-restraints excluded: chain B residue  219 PHE
Chi-restraints excluded: chain B residue  293 LEU
Chi-restraints excluded: chain B residue  328 PHE
Chi-restraints excluded: chain B residue  357 PHE
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 62 optimal weight:    0.8980
   chunk 75 optimal weight:    6.9990
   chunk 73 optimal weight:    0.6980
   chunk 77 optimal weight:    0.9980
   chunk 29 optimal weight:    0.4980
   chunk 3 optimal weight:    0.8980
   chunk 27 optimal weight:    8.9990
   chunk 4 optimal weight:    0.9990
   chunk 7 optimal weight:    1.9990
   chunk 76 optimal weight:    0.8980
   chunk 63 optimal weight:    0.9990
   overall best weight:    0.7780

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

Flipped N/Q/H residues before XYZ refinement:
B 191 ASN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3170 r_free = 0.3170 target = 0.114001 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 43)----------------|
| r_work = 0.2903 r_free = 0.2903 target = 0.094574 restraints weight = 9953.214|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 30)----------------|
| r_work = 0.2943 r_free = 0.2943 target = 0.097397 restraints weight = 5854.150|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 44)----------------|
| r_work = 0.2974 r_free = 0.2974 target = 0.099532 restraints weight = 4102.491|
|-----------------------------------------------------------------------------|
r_work (final): 0.2979
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8069
moved from start:          0.2539

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.029   6886  Z= 0.188
  Angle     :  0.594  10.284   9344  Z= 0.285
  Chirality :  0.041   0.236   1098
  Planarity :  0.005   0.053   1174
  Dihedral  :  4.251  26.831    960
  Min Nonbonded Distance : 2.379

Molprobity Statistics.
  All-atom Clashscore : 6.02
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.91 %
    Favored  : 96.09 %
  Rotamer:
    Outliers :  2.66 %
    Allowed  : 25.89 %
    Favored  : 71.45 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.60 (0.29), residues: 894
  helix:  0.42 (0.22), residues: 646
  sheet:  None (None), residues: 0
  loop : -2.53 (0.37), residues: 248

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.020   0.001   TRP B 125 
 HIS   0.006   0.001   HIS B 284 
 PHE   0.011   0.001   PHE A  92 
 TYR   0.036   0.001   TYR B 419 
 ARG   0.010   0.000   ARG A  23 

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

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

  1788 Ramachandran restraints generated.
    894 Oldfield, 0 Emsley, 894 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1788 Ramachandran restraints generated.
    894 Oldfield, 0 Emsley, 894 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  125 residues out of total 676 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 18
    poor density    : 107
  time to evaluate  : 0.649 
Fit side-chains
REVERT: A   38 MET cc_start: 0.8884 (mmt) cc_final: 0.8235 (mmt)
REVERT: A  294 MET cc_start: 0.7660 (tmm) cc_final: 0.6827 (tmm)
REVERT: A  298 ILE cc_start: 0.8578 (tt) cc_final: 0.8182 (tt)
REVERT: A  422 ILE cc_start: 0.8754 (tp) cc_final: 0.8513 (tp)
REVERT: B   54 ASP cc_start: 0.8779 (t0) cc_final: 0.8423 (t0)
REVERT: B   75 TYR cc_start: 0.8681 (t80) cc_final: 0.8348 (t80)
REVERT: B  144 VAL cc_start: 0.9060 (OUTLIER) cc_final: 0.8855 (p)
REVERT: B  148 GLU cc_start: 0.8663 (pp20) cc_final: 0.8419 (tm-30)
REVERT: B  357 PHE cc_start: 0.8156 (OUTLIER) cc_final: 0.7364 (m-80)
REVERT: B  391 ILE cc_start: 0.9144 (tp) cc_final: 0.8739 (tp)
  outliers start: 18
  outliers final: 15
  residues processed: 122
  average time/residue: 0.1332
  time to fit residues: 23.9024
Evaluate side-chains
  119 residues out of total 676 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 17
    poor density    : 102
  time to evaluate  : 0.675 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  214 SER
Chi-restraints excluded: chain A residue  219 PHE
Chi-restraints excluded: chain A residue  264 ILE
Chi-restraints excluded: chain A residue  283 VAL
Chi-restraints excluded: chain A residue  292 VAL
Chi-restraints excluded: chain A residue  397 LEU
Chi-restraints excluded: chain A residue  421 LEU
Chi-restraints excluded: chain A residue  425 MET
Chi-restraints excluded: chain B residue  144 VAL
Chi-restraints excluded: chain B residue  197 ILE
Chi-restraints excluded: chain B residue  212 LEU
Chi-restraints excluded: chain B residue  215 ILE
Chi-restraints excluded: chain B residue  219 PHE
Chi-restraints excluded: chain B residue  223 ILE
Chi-restraints excluded: chain B residue  293 LEU
Chi-restraints excluded: chain B residue  328 PHE
Chi-restraints excluded: chain B residue  357 PHE
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 11 optimal weight:    0.9990
   chunk 35 optimal weight:    0.7980
   chunk 15 optimal weight:    0.6980
   chunk 1 optimal weight:    1.9990
   chunk 56 optimal weight:    3.9990
   chunk 20 optimal weight:    0.9980
   chunk 65 optimal weight:    0.5980
   chunk 68 optimal weight:    2.9990
   chunk 6 optimal weight:    1.9990
   chunk 77 optimal weight:    0.8980
   chunk 8 optimal weight:    1.9990
   overall best weight:    0.7980

-------------------------------------------------------------------------------
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 = 0.3179 r_free = 0.3179 target = 0.114109 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 37)----------------|
| r_work = 0.2899 r_free = 0.2899 target = 0.093966 restraints weight = 10057.732|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 41)----------------|
| r_work = 0.2942 r_free = 0.2942 target = 0.096925 restraints weight = 5926.369|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 35)----------------|
| r_work = 0.2971 r_free = 0.2971 target = 0.098906 restraints weight = 4124.831|
|-----------------------------------------------------------------------------|
r_work (final): 0.2972
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8049
moved from start:          0.2554

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.029   6886  Z= 0.188
  Angle     :  0.593  10.553   9344  Z= 0.283
  Chirality :  0.041   0.213   1098
  Planarity :  0.005   0.053   1174
  Dihedral  :  4.261  26.923    960
  Min Nonbonded Distance : 2.496

Molprobity Statistics.
  All-atom Clashscore : 5.80
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.47 %
    Favored  : 95.53 %
  Rotamer:
    Outliers :  2.51 %
    Allowed  : 26.18 %
    Favored  : 71.30 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.54 (0.30), residues: 894
  helix:  0.48 (0.22), residues: 646
  sheet:  None (None), residues: 0
  loop : -2.53 (0.38), residues: 248

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.018   0.001   TRP B 125 
 HIS   0.006   0.000   HIS B 284 
 PHE   0.018   0.001   PHE B 379 
 TYR   0.038   0.001   TYR B 419 
 ARG   0.009   0.000   ARG A  23 

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

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

  1788 Ramachandran restraints generated.
    894 Oldfield, 0 Emsley, 894 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1788 Ramachandran restraints generated.
    894 Oldfield, 0 Emsley, 894 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  125 residues out of total 676 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 17
    poor density    : 108
  time to evaluate  : 0.663 
Fit side-chains
REVERT: A   36 LEU cc_start: 0.8335 (OUTLIER) cc_final: 0.7834 (mp)
REVERT: A   38 MET cc_start: 0.8847 (mmt) cc_final: 0.8202 (mmt)
REVERT: A  294 MET cc_start: 0.7638 (tmm) cc_final: 0.6838 (tmm)
REVERT: A  298 ILE cc_start: 0.8562 (tt) cc_final: 0.8163 (tt)
REVERT: A  422 ILE cc_start: 0.8828 (tp) cc_final: 0.8585 (tp)
REVERT: B   54 ASP cc_start: 0.8828 (t0) cc_final: 0.8474 (t0)
REVERT: B   75 TYR cc_start: 0.8718 (t80) cc_final: 0.8436 (t80)
REVERT: B  144 VAL cc_start: 0.9057 (OUTLIER) cc_final: 0.8854 (p)
REVERT: B  357 PHE cc_start: 0.8086 (OUTLIER) cc_final: 0.7355 (m-80)
REVERT: B  391 ILE cc_start: 0.9122 (tp) cc_final: 0.8716 (tp)
  outliers start: 17
  outliers final: 14
  residues processed: 123
  average time/residue: 0.1287
  time to fit residues: 23.4781
Evaluate side-chains
  124 residues out of total 676 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 17
    poor density    : 107
  time to evaluate  : 0.712 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   36 LEU
Chi-restraints excluded: chain A residue  214 SER
Chi-restraints excluded: chain A residue  219 PHE
Chi-restraints excluded: chain A residue  264 ILE
Chi-restraints excluded: chain A residue  283 VAL
Chi-restraints excluded: chain A residue  292 VAL
Chi-restraints excluded: chain A residue  397 LEU
Chi-restraints excluded: chain A residue  421 LEU
Chi-restraints excluded: chain A residue  425 MET
Chi-restraints excluded: chain B residue  144 VAL
Chi-restraints excluded: chain B residue  197 ILE
Chi-restraints excluded: chain B residue  212 LEU
Chi-restraints excluded: chain B residue  215 ILE
Chi-restraints excluded: chain B residue  219 PHE
Chi-restraints excluded: chain B residue  223 ILE
Chi-restraints excluded: chain B residue  328 PHE
Chi-restraints excluded: chain B residue  357 PHE
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 16 optimal weight:    1.9990
   chunk 74 optimal weight:    4.9990
   chunk 50 optimal weight:    0.0170
   chunk 59 optimal weight:    4.9990
   chunk 21 optimal weight:    0.5980
   chunk 58 optimal weight:    0.7980
   chunk 85 optimal weight:    0.8980
   chunk 17 optimal weight:    0.9990
   chunk 11 optimal weight:    0.8980
   chunk 45 optimal weight:    0.9990
   chunk 15 optimal weight:    0.8980
   overall best weight:    0.6418

-------------------------------------------------------------------------------
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 = 0.3181 r_free = 0.3181 target = 0.115039 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 38)----------------|
| r_work = 0.2913 r_free = 0.2913 target = 0.095422 restraints weight = 9864.392|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 32)----------------|
| r_work = 0.2954 r_free = 0.2954 target = 0.098295 restraints weight = 5868.642|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 38)----------------|
| r_work = 0.2984 r_free = 0.2984 target = 0.100387 restraints weight = 4107.338|
|-----------------------------------------------------------------------------|
r_work (final): 0.2984
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8042
moved from start:          0.2645

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.028   6886  Z= 0.170
  Angle     :  0.593  10.543   9344  Z= 0.284
  Chirality :  0.040   0.192   1098
  Planarity :  0.005   0.053   1174
  Dihedral  :  4.190  26.922    960
  Min Nonbonded Distance : 2.498

Molprobity Statistics.
  All-atom Clashscore : 5.80
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.03 %
    Favored  : 95.97 %
  Rotamer:
    Outliers :  2.81 %
    Allowed  : 25.89 %
    Favored  : 71.30 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.42 (0.30), residues: 894
  helix:  0.57 (0.22), residues: 646
  sheet:  None (None), residues: 0
  loop : -2.51 (0.38), residues: 248

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.018   0.001   TRP B 125 
 HIS   0.005   0.000   HIS B 284 
 PHE   0.010   0.001   PHE B 166 
 TYR   0.036   0.001   TYR B 419 
 ARG   0.009   0.000   ARG A  23 
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 1903.45 seconds
wall clock time: 34 minutes 1.21 seconds (2041.21 seconds total)