Starting phenix.real_space_refine
on Tue Sep 24 01:26:25 2024 by dcliebschner
===============================================================================

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

  Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ga0_29883/09_2024/8ga0_29883.cif
  Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ga0_29883/09_2024/8ga0_29883.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=3.5
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ga0_29883/09_2024/8ga0_29883.map"
    default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ga0_29883/09_2024/8ga0_29883.map"
    model {
      file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ga0_29883/09_2024/8ga0_29883.cif"
    }
    default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ga0_29883/09_2024/8ga0_29883.cif"
  }
  resolution = 3.5
  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=   0.003 sd=   0.052
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    4348      2.51       5
     N    1095      2.21       5
     O    1115      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 25 residue(s): 0.02s

  Monomer Library directory:
    "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib"
  Total number of atoms: 6598
  Number of models: 1
  Model: ""
    Number of chains: 2
    Chain: "A"
      Number of atoms: 3287
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 440, 3287
          Classifications: {'peptide': 440}
          Incomplete info: {'truncation_to_alanine': 2}
          Link IDs: {'PTRANS': 19, 'TRANS': 420}
          Unresolved non-hydrogen bonds: 7
          Unresolved non-hydrogen angles: 9
          Unresolved non-hydrogen dihedrals: 5
          Unresolved non-hydrogen chiralities: 1
          Planarities with less than four sites: {'GLU:plan': 1}
          Unresolved non-hydrogen planarities: 4
    Chain: "B"
      Number of atoms: 3311
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 442, 3311
          Classifications: {'peptide': 442}
          Link IDs: {'PTRANS': 19, 'TRANS': 422}
  Time building chain proxies: 4.56, per 1000 atoms: 0.69
  Number of scatterers: 6598
  At special positions: 0
  Unit cell: (72.092, 88.232, 114.056, 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    1115      8.00
     N    1095      7.00
     C    4348      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: 1.60
  Conformation dependent library (CDL) restraints added in 968.4 milliseconds
  

  1756 Ramachandran restraints generated.
    878 Oldfield, 0 Emsley, 878 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  1536

  Finding SS restraints...
    Secondary structure from input PDB file:
      60 helices and 0 sheets defined
      66.9% alpha, 0.0% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 0.72
  Creating SS restraints...
    Processing helix  chain 'A' and resid 23 through 28
      removed outlier: 3.520A  pdb=" N   GLU A  27 " --> pdb=" O   ARG A  23 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 33 through 38
    Processing helix  chain 'A' and resid 38 through 48
    Processing helix  chain 'A' and resid 50 through 55
    Processing helix  chain 'A' and resid 55 through 67
      removed outlier: 3.934A  pdb=" N   GLN A  61 " --> pdb=" O   VAL A  57 " (cutoff:3.500A)
      removed outlier: 3.520A  pdb=" N   ASN A  62 " --> pdb=" O   ALA A  58 " (cutoff:3.500A)
      removed outlier: 3.547A  pdb=" N   ARG A  64 " --> pdb=" O   LEU A  60 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 68 through 71
      removed outlier: 3.549A  pdb=" N   THR A  71 " --> pdb=" O   LEU A  68 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'A' and resid 68 through 71'
    Processing helix  chain 'A' and resid 76 through 78
      No H-bonds generated for 'chain 'A' and resid 76 through 78'
    Processing helix  chain 'A' and resid 79 through 89
      removed outlier: 3.542A  pdb=" N   PHE A  83 " --> pdb=" O   LEU A  79 " (cutoff:3.500A)
      removed outlier: 3.518A  pdb=" N   CYS A  85 " --> pdb=" O   VAL A  81 " (cutoff:3.500A)
      removed outlier: 4.163A  pdb=" N   SER A  86 " --> pdb=" O   ALA A  82 " (cutoff:3.500A)
      removed outlier: 3.783A  pdb=" N   LEU A  89 " --> pdb=" O   CYS A  85 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 90 through 93
    Processing helix  chain 'A' and resid 96 through 101
    Processing helix  chain 'A' and resid 109 through 114
    Processing helix  chain 'A' and resid 127 through 132
    Processing helix  chain 'A' and resid 133 through 141
      removed outlier: 3.502A  pdb=" N   GLY A 137 " --> pdb=" O   PHE A 133 " (cutoff:3.500A)
      removed outlier: 3.629A  pdb=" N   THR A 138 " --> pdb=" O   GLY A 134 " (cutoff:3.500A)
      removed outlier: 4.206A  pdb=" N   LEU A 139 " --> pdb=" O   GLY A 135 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 148 through 165
      removed outlier: 4.131A  pdb=" N   ILE A 154 " --> pdb=" O   PRO A 150 " (cutoff:3.500A)
      removed outlier: 4.569A  pdb=" N   ARG A 160 " --> pdb=" O   GLY A 156 " (cutoff:3.500A)
      removed outlier: 4.294A  pdb=" N   LEU A 163 " --> pdb=" O   GLY A 159 " (cutoff:3.500A)
      removed outlier: 3.501A  pdb=" N   ILE A 165 " --> pdb=" O   MET A 161 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 180 through 188
      removed outlier: 3.884A  pdb=" N   LEU A 186 " --> pdb=" O   ALA A 182 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 196 through 202
      removed outlier: 3.671A  pdb=" N   ILE A 200 " --> pdb=" O   GLY A 196 " (cutoff:3.500A)
      removed outlier: 3.539A  pdb=" N   TYR A 202 " --> pdb=" O   LEU A 198 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 211 through 216
      removed outlier: 3.669A  pdb=" N   LYS A 216 " --> pdb=" O   LEU A 212 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 217 through 231
      removed outlier: 4.026A  pdb=" N   MET A 228 " --> pdb=" O   MET A 224 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 248 through 252
      removed outlier: 3.552A  pdb=" N   THR A 251 " --> pdb=" O   PRO A 248 " (cutoff:3.500A)
      removed outlier: 3.822A  pdb=" N   LEU A 252 " --> pdb=" O   LEU A 249 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'A' and resid 248 through 252'
    Processing helix  chain 'A' and resid 253 through 274
      removed outlier: 3.933A  pdb=" N   GLY A 259 " --> pdb=" O   TYR A 255 " (cutoff:3.500A)
      Proline residue:  A 267  - end of helix
    Processing helix  chain 'A' and resid 275 through 280
    Processing helix  chain 'A' and resid 281 through 284
      removed outlier: 3.856A  pdb=" N   HIS A 284 " --> pdb=" O   HIS A 281 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'A' and resid 281 through 284'
    Processing helix  chain 'A' and resid 287 through 292
      removed outlier: 4.028A  pdb=" N   VAL A 292 " --> pdb=" O   ILE A 288 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 292 through 309
      removed outlier: 3.553A  pdb=" N   ALA A 297 " --> pdb=" O   LEU A 293 " (cutoff:3.500A)
      removed outlier: 4.719A  pdb=" N   ILE A 298 " --> pdb=" O   MET A 294 " (cutoff:3.500A)
      removed outlier: 3.737A  pdb=" N   LEU A 301 " --> pdb=" O   ALA A 297 " (cutoff:3.500A)
      removed outlier: 3.710A  pdb=" N   PHE A 307 " --> pdb=" O   GLY A 303 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 337 through 343
      removed outlier: 3.585A  pdb=" N   VAL A 341 " --> pdb=" O   PHE A 337 " (cutoff:3.500A)
      removed outlier: 3.746A  pdb=" N   THR A 343 " --> pdb=" O   ALA A 339 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 360 through 379
      removed outlier: 4.603A  pdb=" N   VAL A 366 " --> pdb=" O   ALA A 362 " (cutoff:3.500A)
      removed outlier: 3.615A  pdb=" N   LEU A 367 " --> pdb=" O   LEU A 363 " (cutoff:3.500A)
      removed outlier: 3.889A  pdb=" N   VAL A 374 " --> pdb=" O   ALA A 370 " (cutoff:3.500A)
      removed outlier: 4.309A  pdb=" N   GLU A 377 " --> pdb=" O   MET A 373 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 380 through 383
      removed outlier: 3.777A  pdb=" N   HIS A 383 " --> pdb=" O   PRO A 380 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'A' and resid 380 through 383'
    Processing helix  chain 'A' and resid 387 through 393
      removed outlier: 3.683A  pdb=" N   ILE A 391 " --> pdb=" O   GLY A 387 " (cutoff:3.500A)
      removed outlier: 3.963A  pdb=" N   ALA A 392 " --> pdb=" O   THR A 388 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 397 through 402
    Processing helix  chain 'A' and resid 406 through 416
      removed outlier: 3.944A  pdb=" N   ILE A 410 " --> pdb=" O   LEU A 406 " (cutoff:3.500A)
      removed outlier: 3.975A  pdb=" N   VAL A 412 " --> pdb=" O   GLY A 408 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 419 through 422
      removed outlier: 3.793A  pdb=" N   ILE A 422 " --> pdb=" O   TYR A 419 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'A' and resid 419 through 422'
    Processing helix  chain 'A' and resid 423 through 440
      removed outlier: 3.548A  pdb=" N   THR A 433 " --> pdb=" O   GLY A 429 " (cutoff:3.500A)
      removed outlier: 3.902A  pdb=" N   ALA A 436 " --> pdb=" O   ALA A 432 " (cutoff:3.500A)
      removed outlier: 3.755A  pdb=" N   GLN A 437 " --> pdb=" O   THR A 433 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 443 through 461
      removed outlier: 4.347A  pdb=" N   LEU A 449 " --> pdb=" O   TYR A 445 " (cutoff:3.500A)
      removed outlier: 3.651A  pdb=" N   GLU A 457 " --> pdb=" O   LEU A 453 " (cutoff:3.500A)
      removed outlier: 3.572A  pdb=" N   GLN A 460 " --> pdb=" O   GLN A 456 " (cutoff:3.500A)
      removed outlier: 3.670A  pdb=" N   LEU A 461 " --> pdb=" O   GLU A 457 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 21 through 26
      removed outlier: 3.612A  pdb=" N   LEU B  25 " --> pdb=" O   LEU B  21 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 31 through 52
      removed outlier: 3.503A  pdb=" N   PHE B  37 " --> pdb=" O   LEU B  33 " (cutoff:3.500A)
      removed outlier: 3.533A  pdb=" N   ALA B  39 " --> pdb=" O   ILE B  35 " (cutoff:3.500A)
      removed outlier: 3.582A  pdb=" N   ALA B  40 " --> pdb=" O   LEU B  36 " (cutoff:3.500A)
      removed outlier: 3.726A  pdb=" N   GLY B  43 " --> pdb=" O   ALA B  39 " (cutoff:3.500A)
      removed outlier: 3.886A  pdb=" N   THR B  44 " --> pdb=" O   ALA B  40 " (cutoff:3.500A)
      removed outlier: 3.524A  pdb=" N   LEU B  45 " --> pdb=" O   VAL B  41 " (cutoff:3.500A)
      removed outlier: 3.504A  pdb=" N   VAL B  51 " --> pdb=" O   GLY B  47 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 53 through 69
      removed outlier: 4.019A  pdb=" N   TRP B  59 " --> pdb=" O   LYS B  55 " (cutoff:3.500A)
      removed outlier: 3.522A  pdb=" N   LEU B  60 " --> pdb=" O   GLY B  56 " (cutoff:3.500A)
      removed outlier: 3.542A  pdb=" N   ASN B  62 " --> pdb=" O   ALA B  58 " (cutoff:3.500A)
      removed outlier: 3.547A  pdb=" N   MET B  65 " --> pdb=" O   GLN B  61 " (cutoff:3.500A)
      removed outlier: 3.973A  pdb=" N   GLY B  66 " --> pdb=" O   ASN B  62 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 74 through 82
      removed outlier: 3.507A  pdb=" N   THR B  80 " --> pdb=" O   PRO B  76 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 86 through 98
      removed outlier: 3.631A  pdb=" N   PHE B  92 " --> pdb=" O   VAL B  88 " (cutoff:3.500A)
      removed outlier: 3.827A  pdb=" N   PHE B  95 " --> pdb=" O   MET B  91 " (cutoff:3.500A)
      removed outlier: 4.006A  pdb=" N   VAL B  97 " --> pdb=" O   GLY B  93 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 123 through 132
      removed outlier: 3.945A  pdb=" N   LEU B 128 " --> pdb=" O   TRP B 124 " (cutoff:3.500A)
      Proline residue:  B 129  - end of helix
    Processing helix  chain 'B' and resid 133 through 141
      removed outlier: 3.664A  pdb=" N   GLY B 137 " --> pdb=" O   PHE B 133 " (cutoff:3.500A)
      removed outlier: 3.741A  pdb=" N   THR B 138 " --> pdb=" O   GLY B 134 " (cutoff:3.500A)
      removed outlier: 3.866A  pdb=" N   LEU B 139 " --> pdb=" O   GLY B 135 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 148 through 160
      removed outlier: 4.143A  pdb=" N   ILE B 154 " --> pdb=" O   PRO B 150 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 161 through 164
    Processing helix  chain 'B' and resid 177 through 187
      removed outlier: 3.694A  pdb=" N   LEU B 186 " --> pdb=" O   ALA B 182 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 196 through 201
      removed outlier: 3.637A  pdb=" N   ILE B 200 " --> pdb=" O   GLY B 196 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 215 through 231
      removed outlier: 3.557A  pdb=" N   GLY B 221 " --> pdb=" O   ALA B 217 " (cutoff:3.500A)
      removed outlier: 4.049A  pdb=" N   SER B 225 " --> pdb=" O   GLY B 221 " (cutoff:3.500A)
      removed outlier: 3.882A  pdb=" N   MET B 228 " --> pdb=" O   MET B 224 " (cutoff:3.500A)
      removed outlier: 3.789A  pdb=" N   TYR B 229 " --> pdb=" O   SER B 225 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 253 through 277
      removed outlier: 3.837A  pdb=" N   ILE B 257 " --> pdb=" O   TRP B 253 " (cutoff:3.500A)
      Proline residue:  B 267  - end of helix
      removed outlier: 3.787A  pdb=" N   LEU B 274 " --> pdb=" O   ASN B 270 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 291 through 297
    Processing helix  chain 'B' and resid 300 through 309
      removed outlier: 3.597A  pdb=" N   GLY B 306 " --> pdb=" O   CYS B 302 " (cutoff:3.500A)
      removed outlier: 4.630A  pdb=" N   PHE B 307 " --> pdb=" O   GLY B 303 " (cutoff:3.500A)
      removed outlier: 3.697A  pdb=" N   VAL B 308 " --> pdb=" O   LEU B 304 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 310 through 313
      removed outlier: 4.032A  pdb=" N   SER B 313 " --> pdb=" O   PRO B 310 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'B' and resid 310 through 313'
    Processing helix  chain 'B' and resid 319 through 324
    Processing helix  chain 'B' and resid 329 through 334
      removed outlier: 3.562A  pdb=" N   VAL B 334 " --> pdb=" O   MET B 330 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 334 through 345
      removed outlier: 4.750A  pdb=" N   ARG B 340 " --> pdb=" O   ILE B 336 " (cutoff:3.500A)
      removed outlier: 3.501A  pdb=" N   ILE B 342 " --> pdb=" O   VAL B 338 " (cutoff:3.500A)
      removed outlier: 4.301A  pdb=" N   THR B 343 " --> pdb=" O   ALA B 339 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 356 through 379
      removed outlier: 3.521A  pdb=" N   ALA B 362 " --> pdb=" O   ALA B 358 " (cutoff:3.500A)
      removed outlier: 3.975A  pdb=" N   THR B 365 " --> pdb=" O   LEU B 361 " (cutoff:3.500A)
      removed outlier: 3.808A  pdb=" N   LEU B 367 " --> pdb=" O   LEU B 363 " (cutoff:3.500A)
      removed outlier: 3.817A  pdb=" N   VAL B 374 " --> pdb=" O   ALA B 370 " (cutoff:3.500A)
      removed outlier: 3.996A  pdb=" N   GLU B 377 " --> pdb=" O   MET B 373 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 380 through 383
      removed outlier: 3.565A  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 393 through 397
      removed outlier: 3.657A  pdb=" N   ALA B 396 " --> pdb=" O   GLY B 393 " (cutoff:3.500A)
      removed outlier: 3.971A  pdb=" N   LEU B 397 " --> pdb=" O   MET B 394 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'B' and resid 393 through 397'
    Processing helix  chain 'B' and resid 404 through 410
    Processing helix  chain 'B' and resid 412 through 417
    Processing helix  chain 'B' and resid 422 through 439
      removed outlier: 3.844A  pdb=" N   ILE B 426 " --> pdb=" O   ILE B 422 " (cutoff:3.500A)
      removed outlier: 3.573A  pdb=" N   ALA B 432 " --> pdb=" O   THR B 428 " (cutoff:3.500A)
      removed outlier: 3.681A  pdb=" N   LEU B 435 " --> pdb=" O   GLY B 431 " (cutoff:3.500A)
      removed outlier: 4.042A  pdb=" N   GLN B 437 " --> pdb=" O   THR B 433 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 443 through 448
    Processing helix  chain 'B' and resid 448 through 457
      removed outlier: 4.029A  pdb=" N   ALA B 454 " --> pdb=" O   ALA B 450 " (cutoff:3.500A)
      removed outlier: 3.576A  pdb=" N   LYS B 455 " --> pdb=" O   ARG B 451 " (cutoff:3.500A)

    251 hydrogen bonds defined for protein.
    747 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: 1.76

  Time building geometry restraints manager: 1.90 seconds

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

  Histogram of bond lengths:
        1.22 -     1.34: 2059
        1.34 -     1.46: 1333
        1.46 -     1.58: 3278
        1.58 -     1.69: 0
        1.69 -     1.81: 74
  Bond restraints: 6744
  Sorted by residual:
  bond pdb=" C   ALA A 358 "
       pdb=" N   PRO A 359 "
    ideal  model  delta    sigma   weight residual
    1.334  1.379 -0.046 8.40e-03 1.42e+04 2.98e+01
  bond pdb=" N   GLU B 235 "
       pdb=" CA  GLU B 235 "
    ideal  model  delta    sigma   weight residual
    1.460  1.482 -0.022 1.54e-02 4.22e+03 2.01e+00
  bond pdb=" CA  THR A  31 "
       pdb=" C   THR A  31 "
    ideal  model  delta    sigma   weight residual
    1.524  1.539 -0.016 1.26e-02 6.30e+03 1.53e+00
  bond pdb=" C   LEU A 423 "
       pdb=" N   PRO A 424 "
    ideal  model  delta    sigma   weight residual
    1.336  1.351 -0.015 1.23e-02 6.61e+03 1.47e+00
  bond pdb=" C   LEU B 423 "
       pdb=" N   PRO B 424 "
    ideal  model  delta    sigma   weight residual
    1.336  1.351 -0.015 1.25e-02 6.40e+03 1.40e+00
  ... (remaining 6739 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     1.84: 8833
        1.84 -     3.68: 249
        3.68 -     5.52: 47
        5.52 -     7.36: 20
        7.36 -     9.20: 11
  Bond angle restraints: 9160
  Sorted by residual:
  angle pdb=" N   ILE B 213 "
        pdb=" CA  ILE B 213 "
        pdb=" C   ILE B 213 "
      ideal   model   delta    sigma   weight residual
     113.71  104.51    9.20 9.50e-01 1.11e+00 9.38e+01
  angle pdb=" N   THR B 251 "
        pdb=" CA  THR B 251 "
        pdb=" C   THR B 251 "
      ideal   model   delta    sigma   weight residual
     114.56  106.62    7.94 1.27e+00 6.20e-01 3.91e+01
  angle pdb=" N   ILE B 336 "
        pdb=" CA  ILE B 336 "
        pdb=" C   ILE B 336 "
      ideal   model   delta    sigma   weight residual
     111.91  106.45    5.46 8.90e-01 1.26e+00 3.77e+01
  angle pdb=" N   ILE A  35 "
        pdb=" CA  ILE A  35 "
        pdb=" C   ILE A  35 "
      ideal   model   delta    sigma   weight residual
     112.29  108.55    3.74 9.40e-01 1.13e+00 1.59e+01
  angle pdb=" C   HIS A 234 "
        pdb=" N   GLU A 235 "
        pdb=" CA  GLU A 235 "
      ideal   model   delta    sigma   weight residual
     121.54  128.53   -6.99 1.91e+00 2.74e-01 1.34e+01
  ... (remaining 9155 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    17.57: 3458
       17.57 -    35.14: 380
       35.14 -    52.71: 52
       52.71 -    70.28: 5
       70.28 -    87.85: 3
  Dihedral angle restraints: 3898
    sinusoidal: 1462
      harmonic: 2436
  Sorted by residual:
  dihedral pdb=" CA  THR B 211 "
           pdb=" C   THR B 211 "
           pdb=" N   LEU B 212 "
           pdb=" CA  LEU B 212 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00 -150.54  -29.46     0      5.00e+00 4.00e-02 3.47e+01
  dihedral pdb=" CA  LEU B 212 "
           pdb=" C   LEU B 212 "
           pdb=" N   ILE B 213 "
           pdb=" CA  ILE B 213 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  159.74   20.26     0      5.00e+00 4.00e-02 1.64e+01
  dihedral pdb=" CA  ALA B 358 "
           pdb=" C   ALA B 358 "
           pdb=" N   PRO B 359 "
           pdb=" CA  PRO B 359 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  159.87   20.13     0      5.00e+00 4.00e-02 1.62e+01
  ... (remaining 3895 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.051: 790
       0.051 -    0.102: 233
       0.102 -    0.153: 46
       0.153 -    0.204: 8
       0.204 -    0.255: 3
  Chirality restraints: 1080
  Sorted by residual:
  chirality pdb=" CB  ILE B 410 "
            pdb=" CA  ILE B 410 "
            pdb=" CG1 ILE B 410 "
            pdb=" CG2 ILE B 410 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.64    2.90   -0.26 2.00e-01 2.50e+01 1.63e+00
  chirality pdb=" CB  ILE B 336 "
            pdb=" CA  ILE B 336 "
            pdb=" CG1 ILE B 336 "
            pdb=" CG2 ILE B 336 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.64    2.89   -0.25 2.00e-01 2.50e+01 1.53e+00
  chirality pdb=" CB  ILE A 336 "
            pdb=" CA  ILE A 336 "
            pdb=" CG1 ILE A 336 "
            pdb=" CG2 ILE A 336 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.64    2.85   -0.21 2.00e-01 2.50e+01 1.06e+00
  ... (remaining 1077 not shown)

  Planarity restraints: 1146
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   ALA B 358 "   -0.048 5.00e-02 4.00e+02   7.22e-02 8.34e+00
        pdb=" N   PRO B 359 "    0.125 5.00e-02 4.00e+02
        pdb=" CA  PRO B 359 "   -0.036 5.00e-02 4.00e+02
        pdb=" CD  PRO B 359 "   -0.041 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   ILE A 109 "   -0.045 5.00e-02 4.00e+02   6.79e-02 7.37e+00
        pdb=" N   PRO A 110 "    0.117 5.00e-02 4.00e+02
        pdb=" CA  PRO A 110 "   -0.034 5.00e-02 4.00e+02
        pdb=" CD  PRO A 110 "   -0.038 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   GLY A 149 "    0.045 5.00e-02 4.00e+02   6.78e-02 7.35e+00
        pdb=" N   PRO A 150 "   -0.117 5.00e-02 4.00e+02
        pdb=" CA  PRO A 150 "    0.035 5.00e-02 4.00e+02
        pdb=" CD  PRO A 150 "    0.038 5.00e-02 4.00e+02
  ... (remaining 1143 not shown)

  Histogram of nonbonded interaction distances:
        2.27 -     2.80: 1885
        2.80 -     3.32: 5441
        3.32 -     3.85: 10899
        3.85 -     4.37: 13154
        4.37 -     4.90: 22231
  Nonbonded interactions: 53610
  Sorted by model distance:
  nonbonded pdb=" O   LEU A 345 "
            pdb=" OG  SER A 349 "
     model   vdw
     2.274 3.040
  nonbonded pdb=" O   VAL B 412 "
            pdb=" OG1 THR B 416 "
     model   vdw
     2.333 3.040
  nonbonded pdb=" O   ARG B 147 "
            pdb=" OG1 THR B 151 "
     model   vdw
     2.335 3.040
  nonbonded pdb=" O   VAL A 412 "
            pdb=" OG1 THR A 416 "
     model   vdw
     2.337 3.040
  nonbonded pdb=" OG  SER B  86 "
            pdb=" O   GLY B 299 "
     model   vdw
     2.346 3.040
  ... (remaining 53605 not shown)

  NOTE: a complete listing of the restraints can be obtained by requesting
        output of .geo file.
Find NCS groups from input model
Time spend for trying shortcut: 0.00
Found NCS groups:
ncs_group {
  reference = chain 'A'
  selection = (chain 'B' and (resid 22 through 458 or (resid 459 and (name N or name CA or nam \ 
e C or name O or name CB )) or resid 460 or (resid 461 and (name N or name CA or \ 
 name C or name O or name CB ))))
}

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:             0.600
  Set stop_for_unknowns flag:              0.000
  Assert model is a single copy model:     0.000
  Assert all atoms have isotropic ADPs:    0.000
  Construct map_model_manager:             0.000
  Extract box with map and model:          0.290
  Check model and map are aligned:         0.050
  Set scattering table:                    0.070
  Process input model:                     19.100
  Find NCS groups from input model:        0.440
  Set up NCS constraints:                  0.030
  Set refine NCS operators:                0.000
  Adjust number of macro_cycles:           0.000
  Reset NCS operators:                     0.000
  Extract rigid body selections:           0.000
  Check and reset occupancies:             0.000
  Load rotamer database and sin/cos tables:2.830
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   23.410
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7498
moved from start:          0.0000

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.053   6744  Z= 0.246
  Angle     :  0.840   9.202   9160  Z= 0.460
  Chirality :  0.051   0.255   1080
  Planarity :  0.007   0.072   1146
  Dihedral  : 14.181  87.846   2362
  Min Nonbonded Distance : 2.274

Molprobity Statistics.
  All-atom Clashscore : 4.15
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.78 %
    Favored  : 95.22 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  6.80 %
    Favored  : 93.20 %
  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: -6.86 (0.16), residues: 878
  helix: -4.82 (0.08), residues: 586
  sheet:  None (None), residues: 0
  loop : -3.41 (0.28), residues: 292

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.019   0.001   TRP A 291 
 HIS   0.007   0.001   HIS A 284 
 PHE   0.015   0.001   PHE A 357 
 TYR   0.017   0.001   TYR B 419 
 ARG   0.003   0.000   ARG A 205 

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

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

  1756 Ramachandran restraints generated.
    878 Oldfield, 0 Emsley, 878 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1756 Ramachandran restraints generated.
    878 Oldfield, 0 Emsley, 878 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  146 residues out of total 664 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 0
    poor density    : 146
  time to evaluate  : 0.731 
Fit side-chains
REVERT: A   45 LEU cc_start: 0.7827 (mt) cc_final: 0.7549 (mt)
REVERT: A  213 ILE cc_start: 0.7488 (tp) cc_final: 0.7076 (tp)
REVERT: A  276 MET cc_start: 0.5353 (mtt) cc_final: 0.5098 (mtt)
REVERT: B   38 MET cc_start: 0.7578 (mmt) cc_final: 0.7359 (mmt)
REVERT: B   55 LYS cc_start: 0.8197 (mtpt) cc_final: 0.7921 (mtpp)
REVERT: B  201 ILE cc_start: 0.8935 (mt) cc_final: 0.8668 (mt)
  outliers start: 0
  outliers final: 0
  residues processed: 146
  average time/residue: 0.2016
  time to fit residues: 38.2194
Evaluate side-chains
  117 residues out of total 664 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 0
    poor density    : 117
  time to evaluate  : 0.675 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 74 optimal weight:    2.9990
   chunk 66 optimal weight:    0.1980
   chunk 37 optimal weight:    0.6980
   chunk 22 optimal weight:    4.9990
   chunk 44 optimal weight:   20.0000
   chunk 35 optimal weight:    2.9990
   chunk 68 optimal weight:    3.9990
   chunk 26 optimal weight:    6.9990
   chunk 41 optimal weight:    0.7980
   chunk 51 optimal weight:    2.9990
   chunk 79 optimal weight:    0.8980
   overall best weight:    1.1182

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

Flipped N/Q/H residues before XYZ refinement:
A 284 HIS
B  62 ASN
B 233 ASN

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7587
moved from start:          0.1719

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.036   6744  Z= 0.245
  Angle     :  0.621   6.231   9160  Z= 0.321
  Chirality :  0.041   0.117   1080
  Planarity :  0.006   0.059   1146
  Dihedral  :  5.635  24.167    936
  Min Nonbonded Distance : 2.511

Molprobity Statistics.
  All-atom Clashscore : 7.05
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.78 %
    Favored  : 95.22 %
  Rotamer:
    Outliers :  1.66 %
    Allowed  : 14.35 %
    Favored  : 83.99 %
  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: -5.53 (0.20), residues: 878
  helix: -3.65 (0.14), residues: 603
  sheet:  None (None), residues: 0
  loop : -3.16 (0.30), residues: 275

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.008   0.001   TRP A 291 
 HIS   0.001   0.000   HIS B 284 
 PHE   0.027   0.001   PHE A  95 
 TYR   0.007   0.001   TYR B  94 
 ARG   0.005   0.000   ARG B  98 

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

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

  1756 Ramachandran restraints generated.
    878 Oldfield, 0 Emsley, 878 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1756 Ramachandran restraints generated.
    878 Oldfield, 0 Emsley, 878 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  134 residues out of total 664 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 11
    poor density    : 123
  time to evaluate  : 0.693 
Fit side-chains
REVERT: A   45 LEU cc_start: 0.8042 (mt) cc_final: 0.7664 (mt)
REVERT: A  213 ILE cc_start: 0.7584 (tp) cc_final: 0.7092 (tp)
REVERT: A  256 LEU cc_start: 0.7884 (tp) cc_final: 0.7399 (tp)
REVERT: A  294 MET cc_start: 0.8017 (tmm) cc_final: 0.7654 (tpp)
REVERT: B   55 LYS cc_start: 0.8316 (mtpt) cc_final: 0.7929 (mtpp)
REVERT: B  201 ILE cc_start: 0.9062 (mt) cc_final: 0.8859 (mt)
REVERT: B  228 MET cc_start: 0.6951 (tpp) cc_final: 0.6607 (tpt)
REVERT: B  254 LEU cc_start: 0.8120 (OUTLIER) cc_final: 0.7716 (mp)
REVERT: B  357 PHE cc_start: 0.7339 (OUTLIER) cc_final: 0.7052 (m-10)
  outliers start: 11
  outliers final: 8
  residues processed: 128
  average time/residue: 0.1689
  time to fit residues: 29.4885
Evaluate side-chains
  132 residues out of total 664 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 10
    poor density    : 122
  time to evaluate  : 0.689 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  144 VAL
Chi-restraints excluded: chain A residue  169 LYS
Chi-restraints excluded: chain A residue  211 THR
Chi-restraints excluded: chain A residue  283 VAL
Chi-restraints excluded: chain A residue  334 VAL
Chi-restraints excluded: chain A residue  376 VAL
Chi-restraints excluded: chain B residue  194 LEU
Chi-restraints excluded: chain B residue  254 LEU
Chi-restraints excluded: chain B residue  293 LEU
Chi-restraints excluded: chain B residue  357 PHE
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 44 optimal weight:   10.0000
   chunk 24 optimal weight:    2.9990
   chunk 66 optimal weight:    4.9990
   chunk 54 optimal weight:    0.8980
   chunk 22 optimal weight:    3.9990
   chunk 80 optimal weight:    0.8980
   chunk 86 optimal weight:    1.9990
   chunk 71 optimal weight:    0.6980
   chunk 79 optimal weight:    0.9980
   chunk 27 optimal weight:    0.8980
   chunk 64 optimal weight:    0.9990
   overall best weight:    0.8780

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7573
moved from start:          0.2152

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.031   6744  Z= 0.209
  Angle     :  0.572   5.642   9160  Z= 0.293
  Chirality :  0.040   0.115   1080
  Planarity :  0.005   0.049   1146
  Dihedral  :  5.264  24.129    936
  Min Nonbonded Distance : 2.536

Molprobity Statistics.
  All-atom Clashscore : 7.71
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.87 %
    Favored  : 96.13 %
  Rotamer:
    Outliers :  2.87 %
    Allowed  : 16.01 %
    Favored  : 81.12 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (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: -4.47 (0.24), residues: 878
  helix: -2.86 (0.17), residues: 603
  sheet:  None (None), residues: 0
  loop : -2.75 (0.32), residues: 275

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.007   0.001   TRP A 291 
 HIS   0.002   0.000   HIS A 284 
 PHE   0.021   0.001   PHE A 208 
 TYR   0.006   0.001   TYR B  94 
 ARG   0.004   0.000   ARG B  98 

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

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

  1756 Ramachandran restraints generated.
    878 Oldfield, 0 Emsley, 878 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1756 Ramachandran restraints generated.
    878 Oldfield, 0 Emsley, 878 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  146 residues out of total 664 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 19
    poor density    : 127
  time to evaluate  : 0.733 
Fit side-chains
   revert: symmetry clash
REVERT: A   84 LEU cc_start: 0.8013 (tp) cc_final: 0.7566 (mm)
REVERT: A   92 PHE cc_start: 0.7777 (t80) cc_final: 0.7564 (t80)
REVERT: A  213 ILE cc_start: 0.7516 (tp) cc_final: 0.7098 (tp)
REVERT: A  256 LEU cc_start: 0.7757 (tp) cc_final: 0.7479 (tp)
REVERT: A  293 LEU cc_start: 0.8056 (mm) cc_final: 0.7675 (mm)
REVERT: A  294 MET cc_start: 0.8206 (tmm) cc_final: 0.7689 (tpp)
REVERT: B   55 LYS cc_start: 0.8474 (mtpt) cc_final: 0.8148 (mtpp)
REVERT: B  168 LEU cc_start: 0.8215 (mt) cc_final: 0.8002 (mt)
REVERT: B  201 ILE cc_start: 0.8918 (mt) cc_final: 0.8717 (mt)
REVERT: B  228 MET cc_start: 0.6950 (tpp) cc_final: 0.6609 (tpt)
REVERT: B  357 PHE cc_start: 0.7411 (OUTLIER) cc_final: 0.7046 (m-10)
  outliers start: 19
  outliers final: 13
  residues processed: 137
  average time/residue: 0.1772
  time to fit residues: 32.6622
Evaluate side-chains
  132 residues out of total 664 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 14
    poor density    : 118
  time to evaluate  : 0.645 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   25 LEU
Chi-restraints excluded: chain A residue   85 CYS
Chi-restraints excluded: chain A residue  144 VAL
Chi-restraints excluded: chain A residue  169 LYS
Chi-restraints excluded: chain A residue  180 THR
Chi-restraints excluded: chain A residue  211 THR
Chi-restraints excluded: chain A residue  283 VAL
Chi-restraints excluded: chain A residue  333 LEU
Chi-restraints excluded: chain A residue  334 VAL
Chi-restraints excluded: chain B residue   41 VAL
Chi-restraints excluded: chain B residue  194 LEU
Chi-restraints excluded: chain B residue  293 LEU
Chi-restraints excluded: chain B residue  308 VAL
Chi-restraints excluded: chain B residue  357 PHE
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 79 optimal weight:    0.6980
   chunk 60 optimal weight:    1.9990
   chunk 41 optimal weight:    1.9990
   chunk 8 optimal weight:    0.1980
   chunk 38 optimal weight:    2.9990
   chunk 53 optimal weight:    0.0970
   chunk 80 optimal weight:    0.0040
   chunk 85 optimal weight:    3.9990
   chunk 76 optimal weight:    2.9990
   chunk 22 optimal weight:    6.9990
   chunk 70 optimal weight:    2.9990
   overall best weight:    0.5992

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7538
moved from start:          0.2379

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.024   6744  Z= 0.172
  Angle     :  0.548   5.794   9160  Z= 0.279
  Chirality :  0.040   0.141   1080
  Planarity :  0.004   0.044   1146
  Dihedral  :  4.976  24.654    936
  Min Nonbonded Distance : 2.537

Molprobity Statistics.
  All-atom Clashscore : 8.08
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.53 %
    Favored  : 96.47 %
  Rotamer:
    Outliers :  2.57 %
    Allowed  : 18.43 %
    Favored  : 79.00 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (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: -3.80 (0.25), residues: 878
  helix: -2.34 (0.19), residues: 599
  sheet:  None (None), residues: 0
  loop : -2.52 (0.33), residues: 279

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.007   0.001   TRP A 291 
 HIS   0.002   0.000   HIS A 284 
 PHE   0.029   0.001   PHE A  95 
 TYR   0.005   0.001   TYR B  94 
 ARG   0.004   0.000   ARG A 205 

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

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

  1756 Ramachandran restraints generated.
    878 Oldfield, 0 Emsley, 878 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1756 Ramachandran restraints generated.
    878 Oldfield, 0 Emsley, 878 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  141 residues out of total 664 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 17
    poor density    : 124
  time to evaluate  : 0.801 
Fit side-chains
   revert: symmetry clash
REVERT: A   45 LEU cc_start: 0.8078 (mt) cc_final: 0.7837 (mp)
REVERT: A   84 LEU cc_start: 0.7900 (tp) cc_final: 0.7500 (mm)
REVERT: A  213 ILE cc_start: 0.7372 (tp) cc_final: 0.6990 (tp)
REVERT: A  294 MET cc_start: 0.8172 (tmm) cc_final: 0.7575 (tpp)
REVERT: B   55 LYS cc_start: 0.8478 (mtpt) cc_final: 0.8072 (mtpp)
REVERT: B  201 ILE cc_start: 0.8837 (mt) cc_final: 0.8614 (mt)
REVERT: B  384 LEU cc_start: 0.7689 (OUTLIER) cc_final: 0.7451 (pp)
  outliers start: 17
  outliers final: 13
  residues processed: 134
  average time/residue: 0.1775
  time to fit residues: 31.7313
Evaluate side-chains
  130 residues out of total 664 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 14
    poor density    : 116
  time to evaluate  : 0.676 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   57 VAL
Chi-restraints excluded: chain A residue  168 LEU
Chi-restraints excluded: chain A residue  169 LYS
Chi-restraints excluded: chain A residue  180 THR
Chi-restraints excluded: chain A residue  211 THR
Chi-restraints excluded: chain A residue  283 VAL
Chi-restraints excluded: chain A residue  333 LEU
Chi-restraints excluded: chain B residue   41 VAL
Chi-restraints excluded: chain B residue   48 LEU
Chi-restraints excluded: chain B residue   51 VAL
Chi-restraints excluded: chain B residue  198 LEU
Chi-restraints excluded: chain B residue  293 LEU
Chi-restraints excluded: chain B residue  308 VAL
Chi-restraints excluded: chain B residue  384 LEU
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 48 optimal weight:    5.9990
   chunk 1 optimal weight:    0.9980
   chunk 63 optimal weight:    0.8980
   chunk 35 optimal weight:    1.9990
   chunk 72 optimal weight:    0.9980
   chunk 58 optimal weight:    5.9990
   chunk 0 optimal weight:    9.9990
   chunk 43 optimal weight:    6.9990
   chunk 76 optimal weight:    0.4980
   chunk 21 optimal weight:    0.7980
   chunk 28 optimal weight:    0.4980
   overall best weight:    0.7380

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

Flipped N/Q/H residues before XYZ refinement:
A 437 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7545
moved from start:          0.2595

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.041   6744  Z= 0.192
  Angle     :  0.550   5.536   9160  Z= 0.278
  Chirality :  0.041   0.143   1080
  Planarity :  0.004   0.044   1146
  Dihedral  :  4.872  24.514    936
  Min Nonbonded Distance : 2.547

Molprobity Statistics.
  All-atom Clashscore : 8.16
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.42 %
    Favored  : 96.58 %
  Rotamer:
    Outliers :  3.17 %
    Allowed  : 20.54 %
    Favored  : 76.28 %
  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: -3.45 (0.26), residues: 878
  helix: -2.08 (0.20), residues: 611
  sheet:  None (None), residues: 0
  loop : -2.35 (0.34), residues: 267

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.006   0.001   TRP B 124 
 HIS   0.003   0.000   HIS A 284 
 PHE   0.023   0.001   PHE A  95 
 TYR   0.005   0.001   TYR B 229 
 ARG   0.008   0.000   ARG A 403 

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

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

  1756 Ramachandran restraints generated.
    878 Oldfield, 0 Emsley, 878 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1756 Ramachandran restraints generated.
    878 Oldfield, 0 Emsley, 878 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  141 residues out of total 664 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 21
    poor density    : 120
  time to evaluate  : 0.715 
Fit side-chains
   revert: symmetry clash
REVERT: A   45 LEU cc_start: 0.8173 (mt) cc_final: 0.7848 (mp)
REVERT: A   84 LEU cc_start: 0.7905 (tp) cc_final: 0.7522 (mm)
REVERT: A  213 ILE cc_start: 0.7378 (tp) cc_final: 0.7028 (tp)
REVERT: A  294 MET cc_start: 0.8254 (tmm) cc_final: 0.7775 (tpp)
REVERT: B   55 LYS cc_start: 0.8505 (mtpt) cc_final: 0.8073 (mtpp)
REVERT: B  201 ILE cc_start: 0.8814 (mt) cc_final: 0.8598 (mt)
REVERT: B  357 PHE cc_start: 0.7339 (OUTLIER) cc_final: 0.6939 (m-10)
REVERT: B  384 LEU cc_start: 0.7619 (OUTLIER) cc_final: 0.7343 (pp)
  outliers start: 21
  outliers final: 16
  residues processed: 132
  average time/residue: 0.2195
  time to fit residues: 38.5478
Evaluate side-chains
  131 residues out of total 664 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 18
    poor density    : 113
  time to evaluate  : 0.735 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   25 LEU
Chi-restraints excluded: chain A residue   57 VAL
Chi-restraints excluded: chain A residue  144 VAL
Chi-restraints excluded: chain A residue  168 LEU
Chi-restraints excluded: chain A residue  169 LYS
Chi-restraints excluded: chain A residue  180 THR
Chi-restraints excluded: chain A residue  211 THR
Chi-restraints excluded: chain A residue  256 LEU
Chi-restraints excluded: chain A residue  283 VAL
Chi-restraints excluded: chain A residue  333 LEU
Chi-restraints excluded: chain B residue   41 VAL
Chi-restraints excluded: chain B residue   51 VAL
Chi-restraints excluded: chain B residue  194 LEU
Chi-restraints excluded: chain B residue  293 LEU
Chi-restraints excluded: chain B residue  308 VAL
Chi-restraints excluded: chain B residue  357 PHE
Chi-restraints excluded: chain B residue  374 VAL
Chi-restraints excluded: chain B residue  384 LEU
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 76 optimal weight:    0.9990
   chunk 16 optimal weight:    2.9990
   chunk 49 optimal weight:    0.1980
   chunk 20 optimal weight:    0.9990
   chunk 85 optimal weight:    0.7980
   chunk 70 optimal weight:    0.0980
   chunk 39 optimal weight:    0.7980
   chunk 7 optimal weight:    0.0060
   chunk 28 optimal weight:    2.9990
   chunk 44 optimal weight:    8.9990
   chunk 82 optimal weight:    0.9980
   overall best weight:    0.3796

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7489
moved from start:          0.2773

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.033   6744  Z= 0.148
  Angle     :  0.522   6.405   9160  Z= 0.263
  Chirality :  0.040   0.126   1080
  Planarity :  0.004   0.049   1146
  Dihedral  :  4.621  24.126    936
  Min Nonbonded Distance : 2.557

Molprobity Statistics.
  All-atom Clashscore : 7.71
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.19 %
    Favored  : 96.81 %
  Rotamer:
    Outliers :  3.02 %
    Allowed  : 19.79 %
    Favored  : 77.19 %
  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: -3.09 (0.27), residues: 878
  helix: -1.83 (0.20), residues: 603
  sheet:  None (None), residues: 0
  loop : -2.16 (0.34), residues: 275

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.005   0.001   TRP B 253 
 HIS   0.002   0.000   HIS A 284 
 PHE   0.021   0.001   PHE A  95 
 TYR   0.004   0.001   TYR B  94 
 ARG   0.010   0.000   ARG A 403 

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

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

  1756 Ramachandran restraints generated.
    878 Oldfield, 0 Emsley, 878 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1756 Ramachandran restraints generated.
    878 Oldfield, 0 Emsley, 878 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  132 residues out of total 664 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 20
    poor density    : 112
  time to evaluate  : 0.741 
Fit side-chains
   revert: symmetry clash
REVERT: A   38 MET cc_start: 0.6660 (mtt) cc_final: 0.6399 (tpp)
REVERT: A   45 LEU cc_start: 0.8035 (mt) cc_final: 0.7660 (mp)
REVERT: A   84 LEU cc_start: 0.7857 (tp) cc_final: 0.7486 (mm)
REVERT: A  213 ILE cc_start: 0.7223 (tp) cc_final: 0.6899 (tp)
REVERT: A  276 MET cc_start: 0.5164 (mtt) cc_final: 0.4902 (mtt)
REVERT: A  294 MET cc_start: 0.8276 (tmm) cc_final: 0.7603 (tpp)
REVERT: B   55 LYS cc_start: 0.8467 (mtpt) cc_final: 0.8114 (mtpp)
REVERT: B  201 ILE cc_start: 0.8795 (mt) cc_final: 0.8549 (mt)
REVERT: B  357 PHE cc_start: 0.7290 (OUTLIER) cc_final: 0.6897 (m-10)
REVERT: B  384 LEU cc_start: 0.7556 (OUTLIER) cc_final: 0.7272 (pp)
  outliers start: 20
  outliers final: 13
  residues processed: 123
  average time/residue: 0.1954
  time to fit residues: 32.0380
Evaluate side-chains
  122 residues out of total 664 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 15
    poor density    : 107
  time to evaluate  : 0.712 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   25 LEU
Chi-restraints excluded: chain A residue  168 LEU
Chi-restraints excluded: chain A residue  169 LYS
Chi-restraints excluded: chain A residue  211 THR
Chi-restraints excluded: chain A residue  256 LEU
Chi-restraints excluded: chain A residue  283 VAL
Chi-restraints excluded: chain A residue  333 LEU
Chi-restraints excluded: chain A residue  435 LEU
Chi-restraints excluded: chain B residue   41 VAL
Chi-restraints excluded: chain B residue   51 VAL
Chi-restraints excluded: chain B residue  177 LEU
Chi-restraints excluded: chain B residue  293 LEU
Chi-restraints excluded: chain B residue  308 VAL
Chi-restraints excluded: chain B residue  357 PHE
Chi-restraints excluded: chain B residue  384 LEU
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 9 optimal weight:    4.9990
   chunk 48 optimal weight:    6.9990
   chunk 62 optimal weight:    1.9990
   chunk 71 optimal weight:    1.9990
   chunk 47 optimal weight:    0.3980
   chunk 84 optimal weight:    0.5980
   chunk 53 optimal weight:    0.9990
   chunk 51 optimal weight:    0.9990
   chunk 39 optimal weight:    2.9990
   chunk 52 optimal weight:    0.1980
   chunk 33 optimal weight:    0.5980
   overall best weight:    0.5582

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7502
moved from start:          0.2864

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.037   6744  Z= 0.167
  Angle     :  0.538   6.860   9160  Z= 0.267
  Chirality :  0.041   0.268   1080
  Planarity :  0.004   0.037   1146
  Dihedral  :  4.552  23.530    936
  Min Nonbonded Distance : 2.570

Molprobity Statistics.
  All-atom Clashscore : 7.56
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.42 %
    Favored  : 96.58 %
  Rotamer:
    Outliers :  3.02 %
    Allowed  : 20.85 %
    Favored  : 76.13 %
  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: -2.88 (0.27), residues: 878
  helix: -1.65 (0.21), residues: 607
  sheet:  None (None), residues: 0
  loop : -2.11 (0.35), residues: 271

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.006   0.001   TRP B 124 
 HIS   0.003   0.000   HIS A 284 
 PHE   0.031   0.001   PHE A  95 
 TYR   0.005   0.001   TYR B 100 
 ARG   0.008   0.000   ARG A 403 

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

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

  1756 Ramachandran restraints generated.
    878 Oldfield, 0 Emsley, 878 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1756 Ramachandran restraints generated.
    878 Oldfield, 0 Emsley, 878 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  134 residues out of total 664 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 20
    poor density    : 114
  time to evaluate  : 0.733 
Fit side-chains
   revert: symmetry clash
REVERT: A   38 MET cc_start: 0.6683 (mtt) cc_final: 0.6403 (tpp)
REVERT: A   45 LEU cc_start: 0.8057 (mt) cc_final: 0.7696 (mp)
REVERT: A   84 LEU cc_start: 0.7871 (tp) cc_final: 0.7489 (mm)
REVERT: A  148 GLU cc_start: 0.6888 (pp20) cc_final: 0.6400 (pp20)
REVERT: A  213 ILE cc_start: 0.7234 (tp) cc_final: 0.6902 (tp)
REVERT: A  294 MET cc_start: 0.8317 (tmm) cc_final: 0.7816 (tpp)
REVERT: B   55 LYS cc_start: 0.8470 (mtpt) cc_final: 0.8054 (mtpp)
REVERT: B  201 ILE cc_start: 0.8765 (mt) cc_final: 0.8508 (mt)
REVERT: B  357 PHE cc_start: 0.7268 (OUTLIER) cc_final: 0.6900 (m-10)
REVERT: B  384 LEU cc_start: 0.7562 (OUTLIER) cc_final: 0.7259 (pp)
  outliers start: 20
  outliers final: 15
  residues processed: 127
  average time/residue: 0.1873
  time to fit residues: 31.8521
Evaluate side-chains
  128 residues out of total 664 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 17
    poor density    : 111
  time to evaluate  : 0.638 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   25 LEU
Chi-restraints excluded: chain A residue   57 VAL
Chi-restraints excluded: chain A residue  168 LEU
Chi-restraints excluded: chain A residue  169 LYS
Chi-restraints excluded: chain A residue  180 THR
Chi-restraints excluded: chain A residue  211 THR
Chi-restraints excluded: chain A residue  256 LEU
Chi-restraints excluded: chain A residue  283 VAL
Chi-restraints excluded: chain A residue  333 LEU
Chi-restraints excluded: chain A residue  435 LEU
Chi-restraints excluded: chain B residue   41 VAL
Chi-restraints excluded: chain B residue   51 VAL
Chi-restraints excluded: chain B residue  177 LEU
Chi-restraints excluded: chain B residue  293 LEU
Chi-restraints excluded: chain B residue  308 VAL
Chi-restraints excluded: chain B residue  357 PHE
Chi-restraints excluded: chain B residue  384 LEU
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 50 optimal weight:    4.9990
   chunk 25 optimal weight:    0.0370
   chunk 16 optimal weight:    0.7980
   chunk 53 optimal weight:    0.8980
   chunk 57 optimal weight:    0.9980
   chunk 41 optimal weight:    0.7980
   chunk 7 optimal weight:    0.1980
   chunk 66 optimal weight:    0.9980
   chunk 77 optimal weight:    0.8980
   chunk 81 optimal weight:    0.8980
   chunk 74 optimal weight:    2.9990
   overall best weight:    0.5458

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7496
moved from start:          0.2969

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.036   6744  Z= 0.169
  Angle     :  0.544   7.375   9160  Z= 0.268
  Chirality :  0.041   0.272   1080
  Planarity :  0.004   0.040   1146
  Dihedral  :  4.491  23.185    936
  Min Nonbonded Distance : 2.586

Molprobity Statistics.
  All-atom Clashscore : 7.64
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.08 %
    Favored  : 96.92 %
  Rotamer:
    Outliers :  2.87 %
    Allowed  : 21.15 %
    Favored  : 75.98 %
  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: -2.62 (0.28), residues: 878
  helix: -1.46 (0.21), residues: 606
  sheet:  None (None), residues: 0
  loop : -2.01 (0.35), residues: 272

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.005   0.001   TRP B 124 
 HIS   0.002   0.000   HIS A 284 
 PHE   0.027   0.001   PHE A  95 
 TYR   0.005   0.001   TYR B 202 
 ARG   0.008   0.000   ARG B 282 

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

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

  1756 Ramachandran restraints generated.
    878 Oldfield, 0 Emsley, 878 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1756 Ramachandran restraints generated.
    878 Oldfield, 0 Emsley, 878 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  135 residues out of total 664 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 19
    poor density    : 116
  time to evaluate  : 0.735 
Fit side-chains
   revert: symmetry clash
REVERT: A   38 MET cc_start: 0.6715 (mtt) cc_final: 0.6457 (tpp)
REVERT: A   45 LEU cc_start: 0.8009 (mt) cc_final: 0.7676 (mp)
REVERT: A   84 LEU cc_start: 0.7870 (tp) cc_final: 0.7487 (mm)
REVERT: A  213 ILE cc_start: 0.7227 (tp) cc_final: 0.6883 (tp)
REVERT: A  294 MET cc_start: 0.8335 (tmm) cc_final: 0.7829 (tpp)
REVERT: B   55 LYS cc_start: 0.8459 (mtpt) cc_final: 0.8172 (mtpp)
REVERT: B  201 ILE cc_start: 0.8824 (mt) cc_final: 0.8559 (mt)
REVERT: B  207 GLN cc_start: 0.7785 (pm20) cc_final: 0.7463 (pm20)
REVERT: B  357 PHE cc_start: 0.7299 (OUTLIER) cc_final: 0.6954 (m-10)
REVERT: B  384 LEU cc_start: 0.7601 (OUTLIER) cc_final: 0.7289 (pp)
  outliers start: 19
  outliers final: 14
  residues processed: 128
  average time/residue: 0.1780
  time to fit residues: 30.6606
Evaluate side-chains
  126 residues out of total 664 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 16
    poor density    : 110
  time to evaluate  : 0.684 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   25 LEU
Chi-restraints excluded: chain A residue  168 LEU
Chi-restraints excluded: chain A residue  169 LYS
Chi-restraints excluded: chain A residue  180 THR
Chi-restraints excluded: chain A residue  211 THR
Chi-restraints excluded: chain A residue  256 LEU
Chi-restraints excluded: chain A residue  283 VAL
Chi-restraints excluded: chain A residue  333 LEU
Chi-restraints excluded: chain A residue  435 LEU
Chi-restraints excluded: chain B residue   41 VAL
Chi-restraints excluded: chain B residue   51 VAL
Chi-restraints excluded: chain B residue  177 LEU
Chi-restraints excluded: chain B residue  293 LEU
Chi-restraints excluded: chain B residue  308 VAL
Chi-restraints excluded: chain B residue  357 PHE
Chi-restraints excluded: chain B residue  384 LEU
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 79 optimal weight:    0.5980
   chunk 81 optimal weight:    0.9990
   chunk 47 optimal weight:    0.6980
   chunk 34 optimal weight:    1.9990
   chunk 62 optimal weight:    2.9990
   chunk 24 optimal weight:    0.5980
   chunk 71 optimal weight:    0.9980
   chunk 74 optimal weight:    3.9990
   chunk 78 optimal weight:    0.5980
   chunk 51 optimal weight:    0.9990
   chunk 83 optimal weight:    0.5980
   overall best weight:    0.6180

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7503
moved from start:          0.3018

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.037   6744  Z= 0.176
  Angle     :  0.547   6.772   9160  Z= 0.268
  Chirality :  0.041   0.295   1080
  Planarity :  0.004   0.043   1146
  Dihedral  :  4.466  24.665    936
  Min Nonbonded Distance : 2.590

Molprobity Statistics.
  All-atom Clashscore : 7.49
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.30 %
    Favored  : 96.70 %
  Rotamer:
    Outliers :  3.17 %
    Allowed  : 21.00 %
    Favored  : 75.83 %
  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: -2.44 (0.28), residues: 878
  helix: -1.32 (0.21), residues: 609
  sheet:  None (None), residues: 0
  loop : -1.95 (0.35), residues: 269

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.006   0.001   TRP B 124 
 HIS   0.002   0.000   HIS A 284 
 PHE   0.026   0.001   PHE A  95 
 TYR   0.004   0.001   TYR A 419 
 ARG   0.007   0.000   ARG B 282 

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

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

  1756 Ramachandran restraints generated.
    878 Oldfield, 0 Emsley, 878 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1756 Ramachandran restraints generated.
    878 Oldfield, 0 Emsley, 878 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  138 residues out of total 664 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 21
    poor density    : 117
  time to evaluate  : 0.676 
Fit side-chains
   revert: symmetry clash
REVERT: A   38 MET cc_start: 0.6762 (mtt) cc_final: 0.6541 (tpp)
REVERT: A   45 LEU cc_start: 0.8063 (mt) cc_final: 0.7683 (mp)
REVERT: A   84 LEU cc_start: 0.7901 (tp) cc_final: 0.7498 (mm)
REVERT: B   55 LYS cc_start: 0.8490 (mtpt) cc_final: 0.8078 (mtpp)
REVERT: B  201 ILE cc_start: 0.8829 (mt) cc_final: 0.8593 (mt)
REVERT: B  207 GLN cc_start: 0.7800 (pm20) cc_final: 0.7489 (pm20)
REVERT: B  254 LEU cc_start: 0.8167 (OUTLIER) cc_final: 0.7786 (mp)
REVERT: B  357 PHE cc_start: 0.7259 (OUTLIER) cc_final: 0.6916 (m-10)
REVERT: B  384 LEU cc_start: 0.7599 (OUTLIER) cc_final: 0.7252 (pp)
  outliers start: 21
  outliers final: 15
  residues processed: 131
  average time/residue: 0.1914
  time to fit residues: 34.0482
Evaluate side-chains
  131 residues out of total 664 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 18
    poor density    : 113
  time to evaluate  : 0.748 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   25 LEU
Chi-restraints excluded: chain A residue  138 THR
Chi-restraints excluded: chain A residue  168 LEU
Chi-restraints excluded: chain A residue  169 LYS
Chi-restraints excluded: chain A residue  180 THR
Chi-restraints excluded: chain A residue  211 THR
Chi-restraints excluded: chain A residue  256 LEU
Chi-restraints excluded: chain A residue  283 VAL
Chi-restraints excluded: chain A residue  333 LEU
Chi-restraints excluded: chain A residue  435 LEU
Chi-restraints excluded: chain B residue   41 VAL
Chi-restraints excluded: chain B residue   51 VAL
Chi-restraints excluded: chain B residue  177 LEU
Chi-restraints excluded: chain B residue  254 LEU
Chi-restraints excluded: chain B residue  293 LEU
Chi-restraints excluded: chain B residue  308 VAL
Chi-restraints excluded: chain B residue  357 PHE
Chi-restraints excluded: chain B residue  384 LEU
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 51 optimal weight:    0.9990
   chunk 39 optimal weight:    0.9980
   chunk 58 optimal weight:    0.5980
   chunk 87 optimal weight:    2.9990
   chunk 80 optimal weight:    5.9990
   chunk 69 optimal weight:    0.8980
   chunk 7 optimal weight:    0.8980
   chunk 53 optimal weight:    0.2980
   chunk 42 optimal weight:    0.9990
   chunk 55 optimal weight:    0.6980
   chunk 74 optimal weight:    0.9990
   overall best weight:    0.6780

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

No N/Q/H corrections needed this macrocycle
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7509
moved from start:          0.3104

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.038   6744  Z= 0.186
  Angle     :  0.558   6.762   9160  Z= 0.275
  Chirality :  0.042   0.302   1080
  Planarity :  0.004   0.048   1146
  Dihedral  :  4.464  23.964    936
  Min Nonbonded Distance : 2.539

Molprobity Statistics.
  All-atom Clashscore : 7.49
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.19 %
    Favored  : 96.81 %
  Rotamer:
    Outliers :  3.02 %
    Allowed  : 20.85 %
    Favored  : 76.13 %
  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: -2.28 (0.28), residues: 878
  helix: -1.22 (0.21), residues: 610
  sheet:  None (None), residues: 0
  loop : -1.85 (0.36), residues: 268

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.006   0.001   TRP B 124 
 HIS   0.002   0.000   HIS A 284 
 PHE   0.025   0.001   PHE A  95 
 TYR   0.004   0.001   TYR A 419 
 ARG   0.008   0.000   ARG B 282 

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

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

  1756 Ramachandran restraints generated.
    878 Oldfield, 0 Emsley, 878 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1756 Ramachandran restraints generated.
    878 Oldfield, 0 Emsley, 878 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  129 residues out of total 664 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 20
    poor density    : 109
  time to evaluate  : 0.684 
Fit side-chains
   revert: symmetry clash
REVERT: A   38 MET cc_start: 0.6770 (mtt) cc_final: 0.6558 (tpp)
REVERT: A   45 LEU cc_start: 0.8065 (mt) cc_final: 0.7687 (mp)
REVERT: A   84 LEU cc_start: 0.7955 (tp) cc_final: 0.7535 (mm)
REVERT: A  276 MET cc_start: 0.5093 (mtt) cc_final: 0.4887 (mtt)
REVERT: A  294 MET cc_start: 0.8237 (tmm) cc_final: 0.7896 (tpp)
REVERT: B   55 LYS cc_start: 0.8365 (mtpt) cc_final: 0.7964 (mtpp)
REVERT: B  201 ILE cc_start: 0.8799 (mt) cc_final: 0.8539 (mt)
REVERT: B  207 GLN cc_start: 0.7736 (pm20) cc_final: 0.7438 (pm20)
REVERT: B  254 LEU cc_start: 0.8150 (OUTLIER) cc_final: 0.7739 (mp)
REVERT: B  357 PHE cc_start: 0.7289 (OUTLIER) cc_final: 0.6930 (m-10)
REVERT: B  384 LEU cc_start: 0.7514 (OUTLIER) cc_final: 0.7217 (pp)
  outliers start: 20
  outliers final: 16
  residues processed: 123
  average time/residue: 0.1737
  time to fit residues: 29.0208
Evaluate side-chains
  128 residues out of total 664 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 19
    poor density    : 109
  time to evaluate  : 0.651 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   25 LEU
Chi-restraints excluded: chain A residue  138 THR
Chi-restraints excluded: chain A residue  168 LEU
Chi-restraints excluded: chain A residue  169 LYS
Chi-restraints excluded: chain A residue  211 THR
Chi-restraints excluded: chain A residue  256 LEU
Chi-restraints excluded: chain A residue  283 VAL
Chi-restraints excluded: chain A residue  333 LEU
Chi-restraints excluded: chain A residue  435 LEU
Chi-restraints excluded: chain B residue   41 VAL
Chi-restraints excluded: chain B residue   51 VAL
Chi-restraints excluded: chain B residue  177 LEU
Chi-restraints excluded: chain B residue  198 LEU
Chi-restraints excluded: chain B residue  254 LEU
Chi-restraints excluded: chain B residue  293 LEU
Chi-restraints excluded: chain B residue  308 VAL
Chi-restraints excluded: chain B residue  357 PHE
Chi-restraints excluded: chain B residue  384 LEU
Chi-restraints excluded: chain B residue  398 LEU
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 88
   random chunks:
   chunk 21 optimal weight:    0.0770
   chunk 64 optimal weight:    0.4980
   chunk 10 optimal weight:    0.5980
   chunk 19 optimal weight:    0.6980
   chunk 69 optimal weight:    0.2980
   chunk 29 optimal weight:    0.4980
   chunk 71 optimal weight:    3.9990
   chunk 8 optimal weight:    0.3980
   chunk 12 optimal weight:    0.9980
   chunk 61 optimal weight:    0.8980
   chunk 3 optimal weight:    4.9990
   overall best weight:    0.3538

-------------------------------------------------------------------------------
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 = 0.4010 r_free = 0.4010 target = 0.188660 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 52)----------------|
| r_work = 0.3837 r_free = 0.3837 target = 0.170360 restraints weight = 7623.069|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 29)----------------|
| r_work = 0.3854 r_free = 0.3854 target = 0.172153 restraints weight = 5234.299|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 55)----------------|
| r_work = 0.3873 r_free = 0.3873 target = 0.174045 restraints weight = 4152.619|
|-----------------------------------------------------------------------------|
r_work (final): 0.3533
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7348
moved from start:          0.3185

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.033   6744  Z= 0.150
  Angle     :  0.541   6.560   9160  Z= 0.266
  Chirality :  0.041   0.288   1080
  Planarity :  0.004   0.042   1146
  Dihedral  :  4.290  23.594    936
  Min Nonbonded Distance : 2.529

Molprobity Statistics.
  All-atom Clashscore : 7.19
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.30 %
    Favored  : 96.70 %
  Rotamer:
    Outliers :  2.72 %
    Allowed  : 20.85 %
    Favored  : 76.44 %
  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: -1.99 (0.28), residues: 878
  helix: -0.98 (0.22), residues: 601
  sheet:  None (None), residues: 0
  loop : -1.79 (0.35), residues: 277

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.006   0.001   TRP B 253 
 HIS   0.002   0.000   HIS A 284 
 PHE   0.025   0.001   PHE A  95 
 TYR   0.004   0.001   TYR B 445 
 ARG   0.007   0.000   ARG B 282 
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 1609.85 seconds
wall clock time: 29 minutes 7.15 seconds (1747.15 seconds total)