Starting phenix.real_space_refine
on Thu Mar 13 13:05:17 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/7bv2_30210/03_2025/7bv2_30210.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/7bv2_30210/03_2025/7bv2_30210.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=2.5
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/cci-nas-00/data/ceres_data/7bv2_30210/03_2025/7bv2_30210.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/7bv2_30210/03_2025/7bv2_30210.map"
    model {
      file = "/net/cci-nas-00/data/ceres_data/7bv2_30210/03_2025/7bv2_30210.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/7bv2_30210/03_2025/7bv2_30210.cif"
  }
  resolution = 2.5
  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=  -0.000 sd=   0.014
Set stop_for_unknowns flag
  Set to: True
Assert model is a single copy model
Assert all atoms have isotropic ADPs
Construct map_model_manager
Extract box with map and model
Check model and map are aligned
Set scattering table
  Set to: electron
  Number of scattering types: 7
    Type Number    sf(0)   Gaussians
     Zn      2      6.06       5
     P      28      5.49       5
     Mg      2      5.21       5
     S      58      5.16       5
     C    5407      2.51       5
     N    1437      2.21       5
     O    1696      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 31 residue(s): 0.03s

  Monomer Library directory:
    "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5624/modules/chem_data/mon_lib"
  Total number of atoms: 8630
  Number of models: 1
  Model: ""
    Number of chains: 8
    Chain: "A"
      Number of atoms: 6712
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 834, 6712
          Classifications: {'peptide': 834}
          Incomplete info: {'truncation_to_alanine': 4}
          Link IDs: {'PCIS': 1, 'PTRANS': 27, 'TRANS': 805}
          Chain breaks: 3
          Unresolved non-hydrogen bonds: 13
          Unresolved non-hydrogen angles: 16
          Unresolved non-hydrogen dihedrals: 10
          Planarities with less than four sites: {'ASP:plan': 3}
          Unresolved non-hydrogen planarities: 9
    Chain: "B"
      Number of atoms: 871
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 114, 871
          Classifications: {'peptide': 114}
          Incomplete info: {'truncation_to_alanine': 3}
          Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 108}
          Unresolved non-hydrogen bonds: 11
          Unresolved non-hydrogen angles: 12
          Unresolved non-hydrogen dihedrals: 10
          Planarities with less than four sites: {'ASP:plan': 1}
          Unresolved non-hydrogen planarities: 3
    Chain: "C"
      Number of atoms: 481
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 63, 481
          Classifications: {'peptide': 63}
          Incomplete info: {'truncation_to_alanine': 1}
          Link IDs: {'TRANS': 62}
          Unresolved non-hydrogen bonds: 4
          Unresolved non-hydrogen angles: 5
          Unresolved non-hydrogen dihedrals: 3
          Planarities with less than four sites: {'GLU:plan': 1}
          Unresolved non-hydrogen planarities: 4
    Chain: "P"
      Number of atoms: 234
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 11, 234
          Classifications: {'RNA': 11}
          Modifications used: {'rna2p_pur': 1, 'rna3p_pur': 5, 'rna3p_pyr': 5}
          Link IDs: {'rna2p': 1, 'rna3p': 9}
    Chain: "T"
      Number of atoms: 290
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 14, 290
          Classifications: {'RNA': 14}
          Modifications used: {'rna3p_pur': 5, 'rna3p_pyr': 9}
          Link IDs: {'rna3p': 13}
    Chain: "A"
      Number of atoms: 13
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 5, 13
          Unusual residues: {' MG': 2, ' ZN': 2, 'POP': 1}
          Classifications: {'undetermined': 5}
          Link IDs: {None: 4}
    Chain: "P"
      Number of atoms: 24
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 1, 24
          Unusual residues: {'F86': 1}
          Classifications: {'undetermined': 1}
          Unresolved non-hydrogen bonds: 1
          Unresolved non-hydrogen angles: 3
    Chain: "A"
      Number of atoms: 5
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 5, 5
          Classifications: {'water': 5}
          Link IDs: {None: 4}

List of CYS excluded from plausible disulfide bonds:
  (reason: may participate in coordination)
  ATOM   1816  SG  CYS A 301      49.560  64.092  38.924  1.00 12.33           S
  ATOM   1857  SG  CYS A 306      49.369  63.471  35.242  1.00 10.05           S
  ATOM   1889  SG  CYS A 310      52.744  63.249  37.074  1.00  9.56           S
  ATOM   3297  SG  CYS A 487      31.730  59.229  47.521  1.00 11.38           S
  ATOM   4550  SG  CYS A 645      30.654  59.341  44.075  1.00 12.29           S
  ATOM   4556  SG  CYS A 646      33.652  60.861  45.159  1.00 10.15           S

  Residues with excluded nonbonded symmetry interactions: 4
    residue:
      pdb=" O   POP A1003 " occ=0.50
      ... (7 atoms not shown)
      pdb=" P2  POP A1003 " occ=0.50
    residue:
      pdb="MG    MG A1004 " occ=0.50
    residue:
      pdb="MG    MG A1005 " occ=0.50
    residue:
      pdb=" C1  F86 P 101 " occ=0.50
      ... (22 atoms not shown)
      pdb=" P1  F86 P 101 " occ=0.50
  Time building chain proxies: 5.37, per 1000 atoms: 0.62
  Number of scatterers: 8630
  At special positions: 0
  Unit cell: (95.316, 93.288, 106.47, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 7
    Type Number    sf(0)
     Zn      2     29.99
     S      58     16.00
     P      28     15.00
     Mg      2     11.99
     O    1696      8.00
     N    1437      7.00
     C    5407      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=1, symmetry=0
  Number of additional bonds: simple=1, symmetry=0
  Coordination:
  Other bonds:
  Time building additional restraints: 2.19
  Conformation dependent library (CDL) restraints added in 906.2 milliseconds
  
  Dynamic metal coordination
    Zn2+ tetrahedral coordination
      pdb="  ZN A1001 "
        pdb="ZN    ZN A1001 " - pdb=" ND1 HIS A 295 "
        pdb="ZN    ZN A1001 " - pdb=" SG  CYS A 301 "
        pdb="ZN    ZN A1001 " - pdb=" SG  CYS A 306 "
        pdb="ZN    ZN A1001 " - pdb=" SG  CYS A 310 "
      pdb="  ZN A1002 "
        pdb="ZN    ZN A1002 " - pdb=" ND1 HIS A 642 "
        pdb="ZN    ZN A1002 " - pdb=" SG  CYS A 646 "
        pdb="ZN    ZN A1002 " - pdb=" SG  CYS A 487 "
        pdb="ZN    ZN A1002 " - pdb=" SG  CYS A 645 "
      Number of angles added : 6


  1998 Ramachandran restraints generated.
    999 Oldfield, 0 Emsley, 999 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  1936

  Finding SS restraints...
    Secondary structure from input PDB file:
      55 helices and 8 sheets defined
      56.4% alpha, 13.4% beta
      9 base pairs and 19 stacking pairs defined.
    Time for finding SS restraints: 2.81
  Creating SS restraints...
    Processing helix  chain 'A' and resid 84 through 90
    Processing helix  chain 'A' and resid 123 through 133
      removed outlier: 3.534A  pdb=" N   LEU A 127 " --> pdb=" O   THR A 123 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 139 through 149
    Processing helix  chain 'A' and resid 153 through 159
      removed outlier: 3.682A  pdb=" N   PHE A 157 " --> pdb=" O   ASP A 154 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 170 through 176
    Processing helix  chain 'A' and resid 178 through 200
    Processing helix  chain 'A' and resid 206 through 210
    Processing helix  chain 'A' and resid 234 through 248
      Proline residue:  A 243  - end of helix
      removed outlier: 4.045A  pdb=" N   THR A 246 " --> pdb=" O   MET A 242 " (cutoff:3.500A)
      removed outlier: 3.526A  pdb=" N   LEU A 247 " --> pdb=" O   PRO A 243 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 249 through 260
      removed outlier: 4.327A  pdb=" N   ALA A 253 " --> pdb=" O   ALA A 250 " (cutoff:3.500A)
      removed outlier: 5.982A  pdb=" N   VAL A 257 " --> pdb=" O   GLU A 254 " (cutoff:3.500A)
      removed outlier: 7.187A  pdb=" N   ASP A 258 " --> pdb=" O   SER A 255 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 275 through 287
    Processing helix  chain 'A' and resid 297 through 301
    Processing helix  chain 'A' and resid 303 through 318
      removed outlier: 3.522A  pdb=" N   PHE A 313 " --> pdb=" O   HIS A 309 " (cutoff:3.500A)
      removed outlier: 3.633A  pdb=" N   LEU A 316 " --> pdb=" O   ASN A 312 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 322 through 326
    Processing helix  chain 'A' and resid 367 through 377
    Processing helix  chain 'A' and resid 377 through 385
      removed outlier: 4.541A  pdb=" N   HIS A 381 " --> pdb=" O   ASP A 377 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 416 through 426
    Processing helix  chain 'A' and resid 447 through 454
    Processing helix  chain 'A' and resid 455 through 459
    Processing helix  chain 'A' and resid 465 through 477
      removed outlier: 3.853A  pdb=" N   GLU A 474 " --> pdb=" O   LEU A 470 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 478 through 481
    Processing helix  chain 'A' and resid 489 through 493
      removed outlier: 3.519A  pdb=" N   VAL A 493 " --> pdb=" O   ALA A 490 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 505 through 509
    Processing helix  chain 'A' and resid 511 through 519
      removed outlier: 3.726A  pdb=" N   TYR A 515 " --> pdb=" O   LYS A 511 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 520 through 531
    Processing helix  chain 'A' and resid 561 through 582
      removed outlier: 3.710A  pdb=" N   THR A 567 " --> pdb=" O   CYS A 563 " (cutoff:3.500A)
      removed outlier: 6.218A  pdb=" N   LYS A 574 " --> pdb=" O   GLN A 570 " (cutoff:3.500A)
      removed outlier: 5.814A  pdb=" N   LEU A 575 " --> pdb=" O   PHE A 571 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 596 through 606
    Processing helix  chain 'A' and resid 621 through 626
      removed outlier: 3.656A  pdb=" N   MET A 626 " --> pdb=" O   CYS A 622 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 627 through 639
    Processing helix  chain 'A' and resid 640 through 642
      No H-bonds generated for 'chain 'A' and resid 640 through 642'
    Processing helix  chain 'A' and resid 647 through 663
    Processing helix  chain 'A' and resid 686 through 709
    Processing helix  chain 'A' and resid 711 through 715
    Processing helix  chain 'A' and resid 717 through 733
    Processing helix  chain 'A' and resid 738 through 752
    Processing helix  chain 'A' and resid 768 through 773
    Processing helix  chain 'A' and resid 778 through 790
    Processing helix  chain 'A' and resid 795 through 799
    Processing helix  chain 'A' and resid 833 through 842
    Processing helix  chain 'A' and resid 846 through 850
    Processing helix  chain 'A' and resid 851 through 867
      removed outlier: 3.958A  pdb=" N   GLU A 857 " --> pdb=" O   THR A 853 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 868 through 872
    Processing helix  chain 'A' and resid 874 through 895
      removed outlier: 4.207A  pdb=" N   VAL A 880 " --> pdb=" O   GLU A 876 " (cutoff:3.500A)
      removed outlier: 4.372A  pdb=" N   PHE A 881 " --> pdb=" O   TYR A 877 " (cutoff:3.500A)
      removed outlier: 3.845A  pdb=" N   HIS A 882 " --> pdb=" O   ALA A 878 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 917 through 923
      removed outlier: 4.306A  pdb=" N   TYR A 921 " --> pdb=" O   GLU A 917 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 924 through 926
      No H-bonds generated for 'chain 'A' and resid 924 through 926'
    Processing helix  chain 'B' and resid 79 through 94
    Processing helix  chain 'B' and resid 95 through 97
      No H-bonds generated for 'chain 'B' and resid 95 through 97'
    Processing helix  chain 'B' and resid 100 through 109
      removed outlier: 4.036A  pdb=" N   ASN B 109 " --> pdb=" O   ASN B 105 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 118 through 125
      removed outlier: 4.168A  pdb=" N   LEU B 122 " --> pdb=" O   ASN B 118 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 134 through 142
    Processing helix  chain 'B' and resid 168 through 172
    Processing helix  chain 'B' and resid 176 through 180
    Processing helix  chain 'C' and resid 3 through 20
    Processing helix  chain 'C' and resid 21 through 24
    Processing helix  chain 'C' and resid 25 through 42
      removed outlier: 4.043A  pdb=" N   GLN C  31 " --> pdb=" O   LYS C  27 " (cutoff:3.500A)
    Processing helix  chain 'C' and resid 44 through 62
      removed outlier: 3.827A  pdb=" N   VAL C  58 " --> pdb=" O   SER C  54 " (cutoff:3.500A)
      removed outlier: 3.792A  pdb=" N   LEU C  59 " --> pdb=" O   LEU C  55 " (cutoff:3.500A)
      removed outlier: 3.672A  pdb=" N   MET C  62 " --> pdb=" O   VAL C  58 " (cutoff:3.500A)
    Processing sheet with id=AA1, first strand: chain 'A' and resid 32 through 38
    Processing sheet with id=AA2, first strand: chain 'A' and resid 223 through 224
      removed outlier: 7.094A  pdb=" N   ILE A 201 " --> pdb=" O   VAL A 231 " (cutoff:3.500A)
      removed outlier: 7.189A  pdb=" N   VAL A 233 " --> pdb=" O   ILE A 201 " (cutoff:3.500A)
      removed outlier: 6.814A  pdb=" N   GLY A 203 " --> pdb=" O   VAL A 233 " (cutoff:3.500A)
    Processing sheet with id=AA3, first strand: chain 'A' and resid 352 through 355
      removed outlier: 6.653A  pdb=" N   LEU A 329 " --> pdb=" O   THR A 344 " (cutoff:3.500A)
      removed outlier: 4.665A  pdb=" N   TYR A 346 " --> pdb=" O   GLY A 327 " (cutoff:3.500A)
      removed outlier: 6.491A  pdb=" N   GLY A 327 " --> pdb=" O   TYR A 346 " (cutoff:3.500A)
      removed outlier: 9.413A  pdb=" N   SER A 363 " --> pdb=" O   LYS A 332 " (cutoff:3.500A)
      removed outlier: 6.667A  pdb=" N   PHE A 334 " --> pdb=" O   SER A 363 " (cutoff:3.500A)
    Processing sheet with id=AA4, first strand: chain 'A' and resid 352 through 355
      removed outlier: 6.653A  pdb=" N   LEU A 329 " --> pdb=" O   THR A 344 " (cutoff:3.500A)
      removed outlier: 4.665A  pdb=" N   TYR A 346 " --> pdb=" O   GLY A 327 " (cutoff:3.500A)
      removed outlier: 6.491A  pdb=" N   GLY A 327 " --> pdb=" O   TYR A 346 " (cutoff:3.500A)
    Processing sheet with id=AA5, first strand: chain 'A' and resid 556 through 559
      removed outlier: 6.653A  pdb=" N   THR A 540 " --> pdb=" O   MET A 668 " (cutoff:3.500A)
      removed outlier: 6.722A  pdb=" N   LEU A 673 " --> pdb=" O   VAL A 398 " (cutoff:3.500A)
      removed outlier: 5.355A  pdb=" N   VAL A 398 " --> pdb=" O   LEU A 388 " (cutoff:3.500A)
      removed outlier: 4.386A  pdb=" N   LEU A 388 " --> pdb=" O   VAL A 398 " (cutoff:3.500A)
      removed outlier: 3.521A  pdb=" N   GLN B 158 " --> pdb=" O   THR B 187 " (cutoff:3.500A)
      removed outlier: 6.360A  pdb=" N   LEU B 189 " --> pdb=" O   ILE B 156 " (cutoff:3.500A)
      removed outlier: 5.768A  pdb=" N   ILE B 156 " --> pdb=" O   LEU B 189 " (cutoff:3.500A)
    Processing sheet with id=AA6, first strand: chain 'A' and resid 414 through 415
    Processing sheet with id=AA7, first strand: chain 'A' and resid 753 through 758
    Processing sheet with id=AA8, first strand: chain 'A' and resid 816 through 822
      removed outlier: 3.688A  pdb=" N   ASP A 825 " --> pdb=" O   GLN A 822 " (cutoff:3.500A)

    420 hydrogen bonds defined for protein.
    1107 hydrogen bond angles defined for protein.
    Restraints generated for nucleic acids:
      20 hydrogen bonds
      40 hydrogen bond angles
      0 basepair planarities
      9 basepair parallelities
      19 stacking parallelities
  Total time for adding SS restraints: 3.04

  Time building geometry restraints manager: 2.55 seconds

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

  Histogram of bond lengths:
        1.16 -     1.29: 1344
        1.29 -     1.43: 2552
        1.43 -     1.56: 4834
        1.56 -     1.70: 49
        1.70 -     1.83: 88
  Bond restraints: 8867
  Sorted by residual:
  bond pdb=" O4  F86 P 101 "
       pdb=" P1  F86 P 101 "
    ideal  model  delta    sigma   weight residual
    1.601  1.704 -0.103 1.00e-02 1.00e+04 1.06e+02
  bond pdb=" C12 F86 P 101 "
       pdb=" N2  F86 P 101 "
    ideal  model  delta    sigma   weight residual
    1.293  1.359 -0.066 1.00e-02 1.00e+04 4.38e+01
  bond pdb=" P     U P  20 "
       pdb=" O5'   U P  20 "
    ideal  model  delta    sigma   weight residual
    1.593  1.676 -0.083 1.50e-02 4.44e+03 3.08e+01
  bond pdb=" C11 F86 P 101 "
       pdb=" N5  F86 P 101 "
    ideal  model  delta    sigma   weight residual
    1.337  1.392 -0.055 1.00e-02 1.00e+04 3.07e+01
  bond pdb=" O5  F86 P 101 "
       pdb=" P1  F86 P 101 "
    ideal  model  delta    sigma   weight residual
    1.533  1.483  0.050 1.50e-02 4.44e+03 1.11e+01
  ... (remaining 8862 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     3.75: 12102
        3.75 -     7.50: 47
        7.50 -    11.25: 5
       11.25 -    15.00: 0
       15.00 -    18.75: 1
  Bond angle restraints: 12155
  Sorted by residual:
  angle pdb=" C10 F86 P 101 "
        pdb=" C9  F86 P 101 "
        pdb=" C11 F86 P 101 "
      ideal   model   delta    sigma   weight residual
     136.68  128.29    8.39 1.00e+00 1.00e+00 7.04e+01
  angle pdb=" C10 F86 P 101 "
        pdb=" C9  F86 P 101 "
        pdb=" N1  F86 P 101 "
      ideal   model   delta    sigma   weight residual
     107.41  115.10   -7.69 1.00e+00 1.00e+00 5.91e+01
  angle pdb=" C7  F86 P 101 "
        pdb=" C10 F86 P 101 "
        pdb=" C9  F86 P 101 "
      ideal   model   delta    sigma   weight residual
     107.84  100.22    7.62 1.00e+00 1.00e+00 5.81e+01
  angle pdb=" P1  POP A1003 "
        pdb=" O   POP A1003 "
        pdb=" P2  POP A1003 "
      ideal   model   delta    sigma   weight residual
     139.66  120.91   18.75 3.00e+00 1.11e-01 3.91e+01
  angle pdb=" C5  F86 P 101 "
        pdb=" N1  F86 P 101 "
        pdb=" C9  F86 P 101 "
      ideal   model   delta    sigma   weight residual
     109.66  105.27    4.39 1.00e+00 1.00e+00 1.93e+01
  ... (remaining 12150 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    17.97: 4697
       17.97 -    35.93: 426
       35.93 -    53.90: 99
       53.90 -    71.87: 33
       71.87 -    89.84: 9
  Dihedral angle restraints: 5264
    sinusoidal: 2265
      harmonic: 2999
  Sorted by residual:
  dihedral pdb=" CA  TYR A 606 "
           pdb=" C   TYR A 606 "
           pdb=" N   SER A 607 "
           pdb=" CA  SER A 607 "
      ideal   model   delta  harmonic     sigma   weight residual
    -180.00 -148.17  -31.83     0      5.00e+00 4.00e-02 4.05e+01
  dihedral pdb=" CA  PRO A 612 "
           pdb=" C   PRO A 612 "
           pdb=" N   HIS A 613 "
           pdb=" CA  HIS A 613 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  157.13   22.87     0      5.00e+00 4.00e-02 2.09e+01
  dihedral pdb=" CA  ASN A 611 "
           pdb=" C   ASN A 611 "
           pdb=" N   PRO A 612 "
           pdb=" CA  PRO A 612 "
      ideal   model   delta  harmonic     sigma   weight residual
    -180.00 -157.80  -22.20     0      5.00e+00 4.00e-02 1.97e+01
  ... (remaining 5261 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.052: 1063
       0.052 -    0.103: 258
       0.103 -    0.155: 52
       0.155 -    0.207: 8
       0.207 -    0.258: 6
  Chirality restraints: 1387
  Sorted by residual:
  chirality pdb=" CA  ARG B 111 "
            pdb=" N   ARG B 111 "
            pdb=" C   ARG B 111 "
            pdb=" CB  ARG B 111 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.77   -0.26 2.00e-01 2.50e+01 1.67e+00
  chirality pdb=" CA  ASP A 258 "
            pdb=" N   ASP A 258 "
            pdb=" C   ASP A 258 "
            pdb=" CB  ASP A 258 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.27    0.24 2.00e-01 2.50e+01 1.41e+00
  chirality pdb=" CA  LYS A 676 "
            pdb=" N   LYS A 676 "
            pdb=" C   LYS A 676 "
            pdb=" CB  LYS A 676 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.74   -0.23 2.00e-01 2.50e+01 1.35e+00
  ... (remaining 1384 not shown)

  Planarity restraints: 1452
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C1'   U P  20 "    0.066 2.00e-02 2.50e+03   3.19e-02 2.29e+01
        pdb=" N1    U P  20 "   -0.052 2.00e-02 2.50e+03
        pdb=" C2    U P  20 "   -0.025 2.00e-02 2.50e+03
        pdb=" O2    U P  20 "    0.002 2.00e-02 2.50e+03
        pdb=" N3    U P  20 "   -0.006 2.00e-02 2.50e+03
        pdb=" C4    U P  20 "    0.009 2.00e-02 2.50e+03
        pdb=" O4    U P  20 "    0.030 2.00e-02 2.50e+03
        pdb=" C5    U P  20 "   -0.002 2.00e-02 2.50e+03
        pdb=" C6    U P  20 "   -0.022 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CB  HIS C  36 "    0.017 2.00e-02 2.50e+03   1.80e-02 4.84e+00
        pdb=" CG  HIS C  36 "   -0.039 2.00e-02 2.50e+03
        pdb=" ND1 HIS C  36 "    0.009 2.00e-02 2.50e+03
        pdb=" CD2 HIS C  36 "    0.007 2.00e-02 2.50e+03
        pdb=" CE1 HIS C  36 "    0.000 2.00e-02 2.50e+03
        pdb=" NE2 HIS C  36 "    0.006 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CA  LYS A 532 "    0.011 2.00e-02 2.50e+03   2.07e-02 4.27e+00
        pdb=" C   LYS A 532 "   -0.036 2.00e-02 2.50e+03
        pdb=" O   LYS A 532 "    0.013 2.00e-02 2.50e+03
        pdb=" N   ARG A 533 "    0.012 2.00e-02 2.50e+03
  ... (remaining 1449 not shown)

  Histogram of nonbonded interaction distances:
        1.94 -     2.53: 31
        2.53 -     3.12: 6388
        3.12 -     3.72: 13413
        3.72 -     4.31: 20117
        4.31 -     4.90: 32232
  Nonbonded interactions: 72181
  Sorted by model distance:
  nonbonded pdb=" O4    U P  12 "
            pdb=" N1    A T  19 "
     model   vdw
     1.942 2.496
  nonbonded pdb=" O   ASN A 790 "
            pdb=" OD1 ASN A 790 "
     model   vdw
     2.135 3.040
  nonbonded pdb=" O   GLU A 144 "
            pdb=" OG1 THR A 148 "
     model   vdw
     2.248 3.040
  nonbonded pdb=" O   ILE A 494 "
            pdb=" NE2 GLN A 573 "
     model   vdw
     2.281 3.120
  nonbonded pdb=" OG  SER A 239 "
            pdb=" OD1 ASP A 465 "
     model   vdw
     2.284 3.040
  ... (remaining 72176 not shown)

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

  No NCS relation were found !!!

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

Found NCS groups:
  found none.
Set up NCS constraints
  No NCS constraints will be used in refinement.
Set refine NCS operators
Adjust number of macro_cycles
  Number of macro_cycles: 10
Reset NCS operators
Extract rigid body selections
Check and reset occupancies
  Occupancies: min=0.50 max=1.00 mean=1.00
Load rotamer database and sin/cos tables
Set ADP refinement strategy
  ADPs will be refined as individual isotropic
Make a string to write initial .geo file
Internal consistency checks
Time:
  Set random seed:                         0.000
  Set model cs if undefined:               0.000
  Decide on map wrapping:                  0.000
  Normalize map: mean=0, sd=1:             0.280
  Set stop_for_unknowns flag:              0.000
  Assert model is a single copy model:     0.000
  Assert all atoms have isotropic ADPs:    0.000
  Construct map_model_manager:             0.010
  Extract box with map and model:          0.340
  Check model and map are aligned:         0.060
  Set scattering table:                    0.100
  Process input model:                     25.960
  Find NCS groups from input model:        0.080
  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:10.550
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   37.410
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8022
moved from start:          0.0000

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.103   8867  Z= 0.310
  Angle     :  0.744  18.748  12155  Z= 0.450
  Chirality :  0.050   0.258   1387
  Planarity :  0.004   0.044   1452
  Dihedral  : 15.369  89.836   3328
  Min Nonbonded Distance : 1.942

Molprobity Statistics.
  All-atom Clashscore : 5.42
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.30 %
    Favored  : 98.70 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  1.02 %
    Favored  : 98.98 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 6.06 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.10 %

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:  0.03 (0.26), residues: 999
  helix: -0.10 (0.23), residues: 472
  sheet: -0.43 (0.47), residues: 97
  loop :  0.56 (0.31), residues: 430

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.015   0.002   TRP A 916 
 HIS   0.019   0.002   HIS C  36 
 PHE   0.027   0.002   PHE A 652 
 TYR   0.024   0.002   TYR A 289 
 ARG   0.009   0.001   ARG A 914 

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

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

  1998 Ramachandran restraints generated.
    999 Oldfield, 0 Emsley, 999 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1998 Ramachandran restraints generated.
    999 Oldfield, 0 Emsley, 999 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  152 residues out of total 893 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 152
  time to evaluate  : 0.954 
Fit side-chains
REVERT: A  160 LYS cc_start: 0.7734 (ttpp) cc_final: 0.7251 (ttpt)
  outliers start: 0
  outliers final: 0
  residues processed: 152
  average time/residue: 1.1605
  time to fit residues: 188.5624
Evaluate side-chains
  130 residues out of total 893 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 130
  time to evaluate  : 0.947 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 102
   random chunks:
   chunk 86 optimal weight:    0.9990
   chunk 77 optimal weight:    2.9990
   chunk 42 optimal weight:    0.0980
   chunk 26 optimal weight:    6.9990
   chunk 52 optimal weight:    3.9990
   chunk 41 optimal weight:    2.9990
   chunk 79 optimal weight:    0.5980
   chunk 30 optimal weight:    0.9990
   chunk 48 optimal weight:    3.9990
   chunk 59 optimal weight:    0.9990
   chunk 92 optimal weight:    4.9990
   overall best weight:    0.7386

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

Flipped N/Q/H residues before XYZ refinement:
A 177 ASN
A 552 ASN
A 705 ASN
A 790 ASN
B 176 ASN
** C  19 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
C  34 GLN
** C  37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 6

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3906 r_free = 0.3906 target = 0.164229 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 37)----------------|
| r_work = 0.3418 r_free = 0.3418 target = 0.120785 restraints weight = 8546.222|
|-----------------------------------------------------------------------------|
r_work (start): 0.3401 rms_B_bonded: 1.97
r_work: 0.3256 rms_B_bonded: 2.30 restraints_weight: 0.5000
r_work: 0.3124 rms_B_bonded: 3.65 restraints_weight: 0.2500
r_work (final): 0.3124
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3127
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3127 r_free = 0.3127    target_work(ls_wunit_k1) = 0.099         |
| occupancies: max = 1.00  min = 0.50   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3127 r_free = 0.3127    target_work(ls_wunit_k1) = 0.099         |
| occupancies: max = 1.00  min = 0.45   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3127
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7857
moved from start:          0.1398

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.023   8867  Z= 0.152
  Angle     :  0.518   7.639  12155  Z= 0.281
  Chirality :  0.041   0.188   1387
  Planarity :  0.004   0.043   1452
  Dihedral  : 10.471  73.176   1474
  Min Nonbonded Distance : 2.292

Molprobity Statistics.
  All-atom Clashscore : 5.36
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.00 %
    Favored  : 99.00 %
  Rotamer:
    Outliers :  1.02 %
    Allowed  :  9.94 %
    Favored  : 89.04 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 6.06 %
    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:  0.68 (0.26), residues: 999
  helix:  0.61 (0.24), residues: 466
  sheet:  0.27 (0.52), residues: 86
  loop :  0.54 (0.30), residues: 447

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.009   0.001   TRP A 916 
 HIS   0.013   0.001   HIS C  36 
 PHE   0.020   0.001   PHE A 652 
 TYR   0.015   0.001   TYR A 289 
 ARG   0.004   0.000   ARG A 750 

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

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

  1998 Ramachandran restraints generated.
    999 Oldfield, 0 Emsley, 999 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1998 Ramachandran restraints generated.
    999 Oldfield, 0 Emsley, 999 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  155 residues out of total 893 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 9
    poor density    : 146
  time to evaluate  : 0.867 
Fit side-chains
REVERT: A  144 GLU cc_start: 0.8101 (tp30) cc_final: 0.7630 (tm-30)
REVERT: A  158 ASN cc_start: 0.8107 (m-40) cc_final: 0.7820 (m-40)
REVERT: C   62 MET cc_start: 0.6932 (ptp) cc_final: 0.6596 (ptp)
  outliers start: 9
  outliers final: 2
  residues processed: 147
  average time/residue: 1.1128
  time to fit residues: 175.0461
Evaluate side-chains
  133 residues out of total 893 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 2
    poor density    : 131
  time to evaluate  : 0.847 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  450 ILE
Chi-restraints excluded: chain A residue  610 GLU
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 102
   random chunks:
   chunk 12 optimal weight:    3.9990
   chunk 48 optimal weight:    2.9990
   chunk 61 optimal weight:    4.9990
   chunk 76 optimal weight:    1.9990
   chunk 87 optimal weight:    4.9990
   chunk 58 optimal weight:    7.9990
   chunk 98 optimal weight:   10.0000
   chunk 6 optimal weight:    4.9990
   chunk 34 optimal weight:    2.9990
   chunk 82 optimal weight:    8.9990
   chunk 22 optimal weight:    4.9990
   overall best weight:    3.3990

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

Flipped N/Q/H residues before XYZ refinement:
A 177 ASN
A 191 GLN
A 468 GLN
** A 552 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 705 ASN
A 724 GLN
A 790 ASN
A 875 GLN
B 176 ASN
C  34 GLN
** C  36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** C  37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 9

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3833 r_free = 0.3833 target = 0.157442 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 42)----------------|
| r_work = 0.3287 r_free = 0.3287 target = 0.111580 restraints weight = 8648.022|
|-----------------------------------------------------------------------------|
r_work (start): 0.3285 rms_B_bonded: 1.81
r_work: 0.3144 rms_B_bonded: 2.38 restraints_weight: 0.5000
r_work: 0.3013 rms_B_bonded: 3.75 restraints_weight: 0.2500
r_work (final): 0.3013
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3017
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3017 r_free = 0.3017    target_work(ls_wunit_k1) = 0.092         |
| occupancies: max = 1.00  min = 0.45   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3017 r_free = 0.3017    target_work(ls_wunit_k1) = 0.092         |
| occupancies: max = 1.00  min = 0.42   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3017
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7898
moved from start:          0.1645

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.006   0.054   8867  Z= 0.399
  Angle     :  0.634   6.740  12155  Z= 0.347
  Chirality :  0.048   0.162   1387
  Planarity :  0.005   0.047   1452
  Dihedral  : 10.749  73.022   1474
  Min Nonbonded Distance : 2.293

Molprobity Statistics.
  All-atom Clashscore : 5.01
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.70 %
    Favored  : 98.30 %
  Rotamer:
    Outliers :  2.60 %
    Allowed  : 12.09 %
    Favored  : 85.31 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 6.06 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.10 %

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:  0.34 (0.26), residues: 999
  helix:  0.44 (0.24), residues: 469
  sheet: -0.07 (0.48), residues: 98
  loop :  0.27 (0.30), residues: 432

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.012   0.002   TRP A 290 
 HIS   0.011   0.002   HIS C  36 
 PHE   0.026   0.003   PHE A 652 
 TYR   0.020   0.002   TYR A 788 
 ARG   0.005   0.001   ARG A 654 

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

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

  1998 Ramachandran restraints generated.
    999 Oldfield, 0 Emsley, 999 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1998 Ramachandran restraints generated.
    999 Oldfield, 0 Emsley, 999 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  146 residues out of total 893 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 23
    poor density    : 123
  time to evaluate  : 0.879 
Fit side-chains
REVERT: A  136 GLU cc_start: 0.7476 (OUTLIER) cc_final: 0.6549 (pp20)
REVERT: A  796 GLU cc_start: 0.7072 (mm-30) cc_final: 0.6617 (mt-10)
REVERT: A  856 ILE cc_start: 0.8080 (OUTLIER) cc_final: 0.7838 (mm)
REVERT: A  885 LEU cc_start: 0.8039 (OUTLIER) cc_final: 0.7145 (mp)
REVERT: B  174 MET cc_start: 0.7793 (tpp) cc_final: 0.7425 (tpt)
REVERT: C   62 MET cc_start: 0.6900 (ptp) cc_final: 0.6555 (ptp)
  outliers start: 23
  outliers final: 8
  residues processed: 133
  average time/residue: 1.4815
  time to fit residues: 210.1128
Evaluate side-chains
  127 residues out of total 893 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 11
    poor density    : 116
  time to evaluate  : 2.137 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  136 GLU
Chi-restraints excluded: chain A residue  291 ASP
Chi-restraints excluded: chain A residue  335 VAL
Chi-restraints excluded: chain A residue  416 ASN
Chi-restraints excluded: chain A residue  451 SER
Chi-restraints excluded: chain A residue  568 ASN
Chi-restraints excluded: chain A residue  610 GLU
Chi-restraints excluded: chain A residue  856 ILE
Chi-restraints excluded: chain A residue  885 LEU
Chi-restraints excluded: chain B residue  187 THR
Chi-restraints excluded: chain C residue   22 VAL
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 102
   random chunks:
   chunk 87 optimal weight:    0.0970
   chunk 36 optimal weight:    4.9990
   chunk 64 optimal weight:    5.9990
   chunk 41 optimal weight:    0.9990
   chunk 6 optimal weight:    0.6980
   chunk 23 optimal weight:    1.9990
   chunk 50 optimal weight:    0.7980
   chunk 7 optimal weight:    5.9990
   chunk 91 optimal weight:    0.1980
   chunk 59 optimal weight:    0.8980
   chunk 96 optimal weight:    8.9990
   overall best weight:    0.5378

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

Flipped N/Q/H residues before XYZ refinement:
A 158 ASN
A 177 ASN
** A 552 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
C  34 GLN
** C  36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** C  37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3901 r_free = 0.3901 target = 0.163861 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 36)----------------|
| r_work = 0.3444 r_free = 0.3444 target = 0.121448 restraints weight = 8607.622|
|-----------------------------------------------------------------------------|
r_work (start): 0.3407 rms_B_bonded: 1.74
r_work: 0.3250 rms_B_bonded: 2.36 restraints_weight: 0.5000
r_work: 0.3119 rms_B_bonded: 3.74 restraints_weight: 0.2500
r_work (final): 0.3119
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3124
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3124 r_free = 0.3124    target_work(ls_wunit_k1) = 0.099         |
| occupancies: max = 1.00  min = 0.42   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3124 r_free = 0.3124    target_work(ls_wunit_k1) = 0.099         |
| occupancies: max = 1.00  min = 0.41   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3124
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7915
moved from start:          0.1917

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.028   8867  Z= 0.129
  Angle     :  0.467   7.248  12155  Z= 0.252
  Chirality :  0.039   0.193   1387
  Planarity :  0.004   0.041   1452
  Dihedral  : 10.438  73.307   1474
  Min Nonbonded Distance : 2.285

Molprobity Statistics.
  All-atom Clashscore : 4.77
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.10 %
    Favored  : 98.90 %
  Rotamer:
    Outliers :  1.69 %
    Allowed  : 13.79 %
    Favored  : 84.52 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 6.06 %
    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:  0.82 (0.26), residues: 999
  helix:  0.99 (0.24), residues: 471
  sheet:  0.18 (0.51), residues: 86
  loop :  0.30 (0.30), residues: 442

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.007   0.001   TRP A 916 
 HIS   0.010   0.001   HIS C  36 
 PHE   0.015   0.001   PHE A 652 
 TYR   0.013   0.001   TYR A 289 
 ARG   0.005   0.000   ARG A 555 

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

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

  1998 Ramachandran restraints generated.
    999 Oldfield, 0 Emsley, 999 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1998 Ramachandran restraints generated.
    999 Oldfield, 0 Emsley, 999 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  150 residues out of total 893 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 15
    poor density    : 135
  time to evaluate  : 0.995 
Fit side-chains
REVERT: A  138 ASN cc_start: 0.6679 (t0) cc_final: 0.6477 (t0)
REVERT: A  144 GLU cc_start: 0.8267 (mm-30) cc_final: 0.7697 (tm-30)
REVERT: A  158 ASN cc_start: 0.8180 (m110) cc_final: 0.7949 (m-40)
REVERT: A  167 GLU cc_start: 0.7346 (OUTLIER) cc_final: 0.6657 (mm-30)
REVERT: A  542 MET cc_start: 0.8098 (mtm) cc_final: 0.7837 (mmm)
REVERT: A  796 GLU cc_start: 0.6897 (mm-30) cc_final: 0.6440 (mt-10)
REVERT: A  885 LEU cc_start: 0.7957 (OUTLIER) cc_final: 0.7030 (mp)
REVERT: B  174 MET cc_start: 0.7887 (tpp) cc_final: 0.7565 (tpt)
REVERT: C   27 LYS cc_start: 0.7743 (ttpp) cc_final: 0.7533 (mtpp)
REVERT: C   62 MET cc_start: 0.6674 (ptp) cc_final: 0.6402 (ptp)
  outliers start: 15
  outliers final: 5
  residues processed: 141
  average time/residue: 1.2766
  time to fit residues: 192.1645
Evaluate side-chains
  130 residues out of total 893 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 7
    poor density    : 123
  time to evaluate  : 0.864 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  167 GLU
Chi-restraints excluded: chain A residue  359 VAL
Chi-restraints excluded: chain A residue  450 ILE
Chi-restraints excluded: chain A residue  610 GLU
Chi-restraints excluded: chain A residue  885 LEU
Chi-restraints excluded: chain B residue  169 LEU
Chi-restraints excluded: chain C residue   22 VAL
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 102
   random chunks:
   chunk 96 optimal weight:    8.9990
   chunk 45 optimal weight:    1.9990
   chunk 75 optimal weight:    1.9990
   chunk 94 optimal weight:    0.7980
   chunk 41 optimal weight:    3.9990
   chunk 50 optimal weight:    0.5980
   chunk 76 optimal weight:    0.8980
   chunk 15 optimal weight:    6.9990
   chunk 6 optimal weight:    2.9990
   chunk 31 optimal weight:    5.9990
   chunk 66 optimal weight:    4.9990
   overall best weight:    1.2584

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

Flipped N/Q/H residues before XYZ refinement:
A 177 ASN
** A 552 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
C  34 GLN
** C  36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** C  37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3877 r_free = 0.3877 target = 0.161580 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 37)----------------|
| r_work = 0.3393 r_free = 0.3393 target = 0.118427 restraints weight = 8571.768|
|-----------------------------------------------------------------------------|
r_work (start): 0.3371 rms_B_bonded: 1.97
r_work: 0.3219 rms_B_bonded: 2.29 restraints_weight: 0.5000
r_work: 0.3086 rms_B_bonded: 3.63 restraints_weight: 0.2500
r_work (final): 0.3086
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3091
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3091 r_free = 0.3091    target_work(ls_wunit_k1) = 0.097         |
| occupancies: max = 1.00  min = 0.41   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3091 r_free = 0.3091    target_work(ls_wunit_k1) = 0.097         |
| occupancies: max = 1.00  min = 0.40   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3091
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7899
moved from start:          0.1940

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.031   8867  Z= 0.181
  Angle     :  0.491   7.049  12155  Z= 0.265
  Chirality :  0.040   0.153   1387
  Planarity :  0.004   0.040   1452
  Dihedral  : 10.463  73.355   1474
  Min Nonbonded Distance : 2.275

Molprobity Statistics.
  All-atom Clashscore : 5.13
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.40 %
    Favored  : 98.60 %
  Rotamer:
    Outliers :  1.58 %
    Allowed  : 14.24 %
    Favored  : 84.18 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 6.06 %
    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:  0.84 (0.26), residues: 999
  helix:  1.05 (0.24), residues: 471
  sheet:  0.16 (0.51), residues: 86
  loop :  0.26 (0.29), residues: 442

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.010   0.001   TRP A 916 
 HIS   0.009   0.001   HIS C  36 
 PHE   0.018   0.001   PHE A 741 
 TYR   0.018   0.001   TYR A 289 
 ARG   0.004   0.000   ARG A 555 

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

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

  1998 Ramachandran restraints generated.
    999 Oldfield, 0 Emsley, 999 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1998 Ramachandran restraints generated.
    999 Oldfield, 0 Emsley, 999 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  135 residues out of total 893 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 14
    poor density    : 121
  time to evaluate  : 0.866 
Fit side-chains
REVERT: A  136 GLU cc_start: 0.7414 (OUTLIER) cc_final: 0.6883 (pp20)
REVERT: A  158 ASN cc_start: 0.8093 (m110) cc_final: 0.7883 (m-40)
REVERT: A  284 ASP cc_start: 0.8271 (OUTLIER) cc_final: 0.8019 (t70)
REVERT: A  610 GLU cc_start: 0.7672 (OUTLIER) cc_final: 0.7266 (mt-10)
REVERT: A  796 GLU cc_start: 0.6906 (mm-30) cc_final: 0.6456 (mt-10)
REVERT: A  885 LEU cc_start: 0.8038 (OUTLIER) cc_final: 0.7189 (mp)
REVERT: B  174 MET cc_start: 0.7849 (tpp) cc_final: 0.7562 (tpt)
REVERT: C   27 LYS cc_start: 0.7732 (ttpp) cc_final: 0.7512 (mtpp)
REVERT: C   62 MET cc_start: 0.6496 (ptp) cc_final: 0.6201 (ptp)
  outliers start: 14
  outliers final: 7
  residues processed: 127
  average time/residue: 1.2843
  time to fit residues: 173.3683
Evaluate side-chains
  126 residues out of total 893 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 11
    poor density    : 115
  time to evaluate  : 1.015 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  136 GLU
Chi-restraints excluded: chain A residue  284 ASP
Chi-restraints excluded: chain A residue  335 VAL
Chi-restraints excluded: chain A residue  359 VAL
Chi-restraints excluded: chain A residue  372 LEU
Chi-restraints excluded: chain A residue  450 ILE
Chi-restraints excluded: chain A residue  451 SER
Chi-restraints excluded: chain A residue  610 GLU
Chi-restraints excluded: chain A residue  885 LEU
Chi-restraints excluded: chain B residue  187 THR
Chi-restraints excluded: chain C residue   22 VAL
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 102
   random chunks:
   chunk 82 optimal weight:    3.9990
   chunk 48 optimal weight:    4.9990
   chunk 57 optimal weight:    4.9990
   chunk 24 optimal weight:    0.0020
   chunk 42 optimal weight:    3.9990
   chunk 2 optimal weight:    0.2980
   chunk 26 optimal weight:    0.7980
   chunk 22 optimal weight:    7.9990
   chunk 101 optimal weight:    4.9990
   chunk 58 optimal weight:    3.9990
   chunk 85 optimal weight:    8.9990
   overall best weight:    1.8192

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

Flipped N/Q/H residues before XYZ refinement:
** A 552 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 886 GLN
C  34 GLN
** C  36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** C  37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3860 r_free = 0.3860 target = 0.159956 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 46)----------------|
| r_work = 0.3326 r_free = 0.3326 target = 0.114458 restraints weight = 8558.296|
|-----------------------------------------------------------------------------|
r_work (start): 0.3322 rms_B_bonded: 1.79
r_work: 0.3183 rms_B_bonded: 2.38 restraints_weight: 0.5000
r_work: 0.3049 rms_B_bonded: 3.79 restraints_weight: 0.2500
r_work (final): 0.3049
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3055
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3055 r_free = 0.3055    target_work(ls_wunit_k1) = 0.094         |
| occupancies: max = 1.00  min = 0.40   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3055 r_free = 0.3055    target_work(ls_wunit_k1) = 0.094         |
| occupancies: max = 1.00  min = 0.41   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3055
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7857
moved from start:          0.1994

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.032   8867  Z= 0.234
  Angle     :  0.520   7.032  12155  Z= 0.281
  Chirality :  0.042   0.144   1387
  Planarity :  0.004   0.041   1452
  Dihedral  : 10.575  73.302   1474
  Min Nonbonded Distance : 2.274

Molprobity Statistics.
  All-atom Clashscore : 4.59
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.50 %
    Favored  : 98.50 %
  Rotamer:
    Outliers :  2.37 %
    Allowed  : 14.12 %
    Favored  : 83.50 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 6.06 %
    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:  0.72 (0.26), residues: 999
  helix:  0.97 (0.24), residues: 471
  sheet:  0.15 (0.51), residues: 86
  loop :  0.16 (0.29), residues: 442

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.009   0.001   TRP A 916 
 HIS   0.008   0.001   HIS C  36 
 PHE   0.020   0.002   PHE A 741 
 TYR   0.019   0.002   TYR A 289 
 ARG   0.004   0.000   ARG A 555 

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

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

  1998 Ramachandran restraints generated.
    999 Oldfield, 0 Emsley, 999 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1998 Ramachandran restraints generated.
    999 Oldfield, 0 Emsley, 999 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  141 residues out of total 893 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 21
    poor density    : 120
  time to evaluate  : 0.920 
Fit side-chains
REVERT: A  136 GLU cc_start: 0.7368 (OUTLIER) cc_final: 0.6871 (pp20)
REVERT: A  158 ASN cc_start: 0.8060 (m110) cc_final: 0.7813 (m-40)
REVERT: A  197 ARG cc_start: 0.7529 (ttp-170) cc_final: 0.7123 (ttp-170)
REVERT: A  284 ASP cc_start: 0.8230 (OUTLIER) cc_final: 0.7982 (t70)
REVERT: A  610 GLU cc_start: 0.7750 (OUTLIER) cc_final: 0.7392 (mt-10)
REVERT: A  629 MET cc_start: 0.8624 (mmm) cc_final: 0.8376 (mmm)
REVERT: A  796 GLU cc_start: 0.7027 (mm-30) cc_final: 0.6610 (mt-10)
REVERT: B  174 MET cc_start: 0.7877 (tpp) cc_final: 0.7565 (tpt)
REVERT: C   23 GLU cc_start: 0.7660 (pt0) cc_final: 0.7256 (tt0)
REVERT: C   27 LYS cc_start: 0.7702 (ttpp) cc_final: 0.7460 (mtpp)
REVERT: C   62 MET cc_start: 0.6609 (ptp) cc_final: 0.6307 (ptp)
  outliers start: 21
  outliers final: 10
  residues processed: 128
  average time/residue: 1.3464
  time to fit residues: 183.0333
Evaluate side-chains
  129 residues out of total 893 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 13
    poor density    : 116
  time to evaluate  : 0.881 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   41 LYS
Chi-restraints excluded: chain A residue  136 GLU
Chi-restraints excluded: chain A residue  284 ASP
Chi-restraints excluded: chain A residue  335 VAL
Chi-restraints excluded: chain A residue  359 VAL
Chi-restraints excluded: chain A residue  416 ASN
Chi-restraints excluded: chain A residue  450 ILE
Chi-restraints excluded: chain A residue  451 SER
Chi-restraints excluded: chain A residue  610 GLU
Chi-restraints excluded: chain A residue  731 LEU
Chi-restraints excluded: chain B residue  169 LEU
Chi-restraints excluded: chain B residue  187 THR
Chi-restraints excluded: chain C residue   22 VAL
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 102
   random chunks:
   chunk 18 optimal weight:    3.9990
   chunk 43 optimal weight:    5.9990
   chunk 13 optimal weight:    7.9990
   chunk 7 optimal weight:    4.9990
   chunk 6 optimal weight:    3.9990
   chunk 33 optimal weight:    5.9990
   chunk 77 optimal weight:    0.3980
   chunk 50 optimal weight:    0.4980
   chunk 84 optimal weight:    8.9990
   chunk 17 optimal weight:    0.9980
   chunk 49 optimal weight:    1.9990
   overall best weight:    1.5784

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

Flipped N/Q/H residues before XYZ refinement:
** A 552 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 886 GLN
C  34 GLN
** C  36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** C  37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3864 r_free = 0.3864 target = 0.160436 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 35)----------------|
| r_work = 0.3391 r_free = 0.3391 target = 0.117785 restraints weight = 8626.109|
|-----------------------------------------------------------------------------|
r_work (start): 0.3361 rms_B_bonded: 1.80
r_work: 0.3202 rms_B_bonded: 2.30 restraints_weight: 0.5000
r_work: 0.3068 rms_B_bonded: 3.64 restraints_weight: 0.2500
r_work (final): 0.3068
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3074
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3074 r_free = 0.3074    target_work(ls_wunit_k1) = 0.096         |
| occupancies: max = 1.00  min = 0.41   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3074 r_free = 0.3074    target_work(ls_wunit_k1) = 0.096         |
| occupancies: max = 1.00  min = 0.41   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3074
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7918
moved from start:          0.2068

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.037   8867  Z= 0.208
  Angle     :  0.504   7.049  12155  Z= 0.271
  Chirality :  0.041   0.150   1387
  Planarity :  0.004   0.040   1452
  Dihedral  : 10.519  73.358   1474
  Min Nonbonded Distance : 2.269

Molprobity Statistics.
  All-atom Clashscore : 4.95
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.70 %
    Favored  : 98.30 %
  Rotamer:
    Outliers :  2.15 %
    Allowed  : 14.46 %
    Favored  : 83.39 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 6.06 %
    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:  0.74 (0.26), residues: 999
  helix:  0.99 (0.24), residues: 471
  sheet:  0.19 (0.52), residues: 86
  loop :  0.16 (0.29), residues: 442

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.010   0.001   TRP A 916 
 HIS   0.008   0.001   HIS C  36 
 PHE   0.019   0.002   PHE A 741 
 TYR   0.018   0.001   TYR A 788 
 ARG   0.005   0.000   ARG A 555 

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

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

  1998 Ramachandran restraints generated.
    999 Oldfield, 0 Emsley, 999 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1998 Ramachandran restraints generated.
    999 Oldfield, 0 Emsley, 999 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  139 residues out of total 893 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 120
  time to evaluate  : 0.967 
Fit side-chains
REVERT: A  136 GLU cc_start: 0.7434 (OUTLIER) cc_final: 0.6931 (pp20)
REVERT: A  138 ASN cc_start: 0.6790 (t0) cc_final: 0.6556 (t0)
REVERT: A  158 ASN cc_start: 0.8058 (m110) cc_final: 0.7830 (m-40)
REVERT: A  197 ARG cc_start: 0.7576 (ttp-170) cc_final: 0.7162 (ttp-170)
REVERT: A  284 ASP cc_start: 0.8243 (OUTLIER) cc_final: 0.8018 (t70)
REVERT: A  610 GLU cc_start: 0.7730 (OUTLIER) cc_final: 0.7416 (mt-10)
REVERT: A  629 MET cc_start: 0.8653 (mmm) cc_final: 0.8390 (mmm)
REVERT: A  796 GLU cc_start: 0.6991 (mm-30) cc_final: 0.6557 (mt-10)
REVERT: B  174 MET cc_start: 0.7859 (tpp) cc_final: 0.7567 (tpt)
REVERT: C   23 GLU cc_start: 0.7613 (pt0) cc_final: 0.7123 (tt0)
REVERT: C   27 LYS cc_start: 0.7745 (ttpp) cc_final: 0.7496 (mtpp)
REVERT: C   62 MET cc_start: 0.6524 (ptp) cc_final: 0.6233 (ptp)
  outliers start: 19
  outliers final: 9
  residues processed: 128
  average time/residue: 1.3678
  time to fit residues: 186.0675
Evaluate side-chains
  128 residues out of total 893 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 12
    poor density    : 116
  time to evaluate  : 1.030 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  136 GLU
Chi-restraints excluded: chain A residue  284 ASP
Chi-restraints excluded: chain A residue  335 VAL
Chi-restraints excluded: chain A residue  359 VAL
Chi-restraints excluded: chain A residue  372 LEU
Chi-restraints excluded: chain A residue  450 ILE
Chi-restraints excluded: chain A residue  451 SER
Chi-restraints excluded: chain A residue  610 GLU
Chi-restraints excluded: chain A residue  731 LEU
Chi-restraints excluded: chain B residue  169 LEU
Chi-restraints excluded: chain B residue  187 THR
Chi-restraints excluded: chain C residue   22 VAL
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 102
   random chunks:
   chunk 61 optimal weight:    0.8980
   chunk 95 optimal weight:    0.7980
   chunk 99 optimal weight:    2.9990
   chunk 17 optimal weight:    1.9990
   chunk 7 optimal weight:    4.9990
   chunk 32 optimal weight:    6.9990
   chunk 62 optimal weight:    4.9990
   chunk 52 optimal weight:    0.9990
   chunk 53 optimal weight:    2.9990
   chunk 96 optimal weight:    6.9990
   chunk 73 optimal weight:    5.9990
   overall best weight:    1.5386

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

Flipped N/Q/H residues before XYZ refinement:
A 381 HIS
** A 552 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 886 GLN
** B 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
C  34 GLN
** C  36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** C  37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3866 r_free = 0.3866 target = 0.160547 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 44)----------------|
| r_work = 0.3333 r_free = 0.3333 target = 0.115048 restraints weight = 8726.730|
|-----------------------------------------------------------------------------|
r_work (start): 0.3329 rms_B_bonded: 1.81
r_work: 0.3186 rms_B_bonded: 2.42 restraints_weight: 0.5000
r_work: 0.3051 rms_B_bonded: 3.83 restraints_weight: 0.2500
r_work (final): 0.3051
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3059
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3059 r_free = 0.3059    target_work(ls_wunit_k1) = 0.095         |
| occupancies: max = 1.00  min = 0.41   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3059 r_free = 0.3059    target_work(ls_wunit_k1) = 0.095         |
| occupancies: max = 1.00  min = 0.41   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3059
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7847
moved from start:          0.2132

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.027   8867  Z= 0.204
  Angle     :  0.497   7.038  12155  Z= 0.268
  Chirality :  0.041   0.141   1387
  Planarity :  0.004   0.040   1452
  Dihedral  : 10.524  73.383   1474
  Min Nonbonded Distance : 2.266

Molprobity Statistics.
  All-atom Clashscore : 4.89
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.50 %
    Favored  : 98.50 %
  Rotamer:
    Outliers :  1.92 %
    Allowed  : 14.80 %
    Favored  : 83.28 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 6.06 %
    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:  0.74 (0.26), residues: 999
  helix:  1.00 (0.24), residues: 471
  sheet:  0.21 (0.53), residues: 86
  loop :  0.15 (0.29), residues: 442

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.006   0.001   TRP A 290 
 HIS   0.008   0.001   HIS C  36 
 PHE   0.019   0.001   PHE A 741 
 TYR   0.018   0.001   TYR A 289 
 ARG   0.005   0.000   ARG A 555 

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

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

  1998 Ramachandran restraints generated.
    999 Oldfield, 0 Emsley, 999 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1998 Ramachandran restraints generated.
    999 Oldfield, 0 Emsley, 999 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  139 residues out of total 893 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 17
    poor density    : 122
  time to evaluate  : 0.924 
Fit side-chains
REVERT: A  136 GLU cc_start: 0.7386 (OUTLIER) cc_final: 0.6950 (pp20)
REVERT: A  138 ASN cc_start: 0.6743 (t0) cc_final: 0.6526 (t0)
REVERT: A  158 ASN cc_start: 0.8051 (m110) cc_final: 0.7803 (m-40)
REVERT: A  197 ARG cc_start: 0.7522 (ttp-170) cc_final: 0.7085 (ttp-170)
REVERT: A  284 ASP cc_start: 0.8210 (OUTLIER) cc_final: 0.7984 (t70)
REVERT: A  542 MET cc_start: 0.8232 (OUTLIER) cc_final: 0.7889 (mmm)
REVERT: A  610 GLU cc_start: 0.7719 (OUTLIER) cc_final: 0.7401 (mt-10)
REVERT: A  629 MET cc_start: 0.8609 (mmm) cc_final: 0.8329 (mmm)
REVERT: A  796 GLU cc_start: 0.6986 (mm-30) cc_final: 0.6555 (mt-10)
REVERT: C   27 LYS cc_start: 0.7708 (ttpp) cc_final: 0.7443 (mtpp)
REVERT: C   62 MET cc_start: 0.6510 (ptp) cc_final: 0.6218 (ptp)
  outliers start: 17
  outliers final: 9
  residues processed: 129
  average time/residue: 1.4288
  time to fit residues: 195.9902
Evaluate side-chains
  131 residues out of total 893 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 13
    poor density    : 118
  time to evaluate  : 0.887 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  136 GLU
Chi-restraints excluded: chain A residue  284 ASP
Chi-restraints excluded: chain A residue  335 VAL
Chi-restraints excluded: chain A residue  359 VAL
Chi-restraints excluded: chain A residue  372 LEU
Chi-restraints excluded: chain A residue  450 ILE
Chi-restraints excluded: chain A residue  451 SER
Chi-restraints excluded: chain A residue  542 MET
Chi-restraints excluded: chain A residue  610 GLU
Chi-restraints excluded: chain A residue  731 LEU
Chi-restraints excluded: chain B residue  169 LEU
Chi-restraints excluded: chain B residue  187 THR
Chi-restraints excluded: chain C residue   22 VAL
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 102
   random chunks:
   chunk 75 optimal weight:    3.9990
   chunk 10 optimal weight:    1.9990
   chunk 37 optimal weight:    2.9990
   chunk 91 optimal weight:    7.9990
   chunk 73 optimal weight:    4.9990
   chunk 98 optimal weight:    8.9990
   chunk 53 optimal weight:    6.9990
   chunk 95 optimal weight:    5.9990
   chunk 54 optimal weight:    1.9990
   chunk 82 optimal weight:    0.7980
   chunk 21 optimal weight:    2.9990
   overall best weight:    2.1588

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

Flipped N/Q/H residues before XYZ refinement:
A 416 ASN
** A 552 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 886 GLN
B 157 GLN
C  34 GLN
** C  36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** C  37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 4

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3849 r_free = 0.3849 target = 0.159075 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 42)----------------|
| r_work = 0.3317 r_free = 0.3317 target = 0.113770 restraints weight = 8614.176|
|-----------------------------------------------------------------------------|
r_work (start): 0.3313 rms_B_bonded: 1.78
r_work: 0.3172 rms_B_bonded: 2.38 restraints_weight: 0.5000
r_work: 0.3039 rms_B_bonded: 3.77 restraints_weight: 0.2500
r_work (final): 0.3039
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3043
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3043 r_free = 0.3043    target_work(ls_wunit_k1) = 0.094         |
| occupancies: max = 1.00  min = 0.41   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3043 r_free = 0.3043    target_work(ls_wunit_k1) = 0.094         |
| occupancies: max = 1.00  min = 0.41   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3043
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7869
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      :  0.004   0.043   8867  Z= 0.270
  Angle     :  0.551   7.294  12155  Z= 0.296
  Chirality :  0.043   0.142   1387
  Planarity :  0.004   0.041   1452
  Dihedral  : 10.616  73.307   1474
  Min Nonbonded Distance : 2.271

Molprobity Statistics.
  All-atom Clashscore : 5.13
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.90 %
    Favored  : 98.10 %
  Rotamer:
    Outliers :  1.69 %
    Allowed  : 15.59 %
    Favored  : 82.71 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 6.06 %
    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:  0.64 (0.26), residues: 999
  helix:  0.88 (0.24), residues: 472
  sheet:  0.27 (0.54), residues: 82
  loop :  0.11 (0.29), residues: 445

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.008   0.001   TRP A 916 
 HIS   0.007   0.001   HIS C  36 
 PHE   0.021   0.002   PHE A 741 
 TYR   0.019   0.002   TYR A 788 
 ARG   0.004   0.001   ARG A 555 

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

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

  1998 Ramachandran restraints generated.
    999 Oldfield, 0 Emsley, 999 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1998 Ramachandran restraints generated.
    999 Oldfield, 0 Emsley, 999 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  132 residues out of total 893 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 15
    poor density    : 117
  time to evaluate  : 1.038 
Fit side-chains
REVERT: A  136 GLU cc_start: 0.7374 (OUTLIER) cc_final: 0.6883 (pp20)
REVERT: A  138 ASN cc_start: 0.6935 (t0) cc_final: 0.6665 (t0)
REVERT: A  158 ASN cc_start: 0.8063 (m110) cc_final: 0.7812 (m-40)
REVERT: A  197 ARG cc_start: 0.7550 (ttp-170) cc_final: 0.7108 (ttp-170)
REVERT: A  284 ASP cc_start: 0.8230 (OUTLIER) cc_final: 0.7997 (t70)
REVERT: A  542 MET cc_start: 0.8292 (OUTLIER) cc_final: 0.7927 (mmm)
REVERT: A  610 GLU cc_start: 0.7787 (OUTLIER) cc_final: 0.7493 (mt-10)
REVERT: A  629 MET cc_start: 0.8641 (mmm) cc_final: 0.8355 (mmm)
REVERT: A  796 GLU cc_start: 0.7060 (mm-30) cc_final: 0.6672 (mt-10)
REVERT: A  889 ARG cc_start: 0.7230 (mmm-85) cc_final: 0.6874 (mmm-85)
REVERT: C   23 GLU cc_start: 0.7647 (pt0) cc_final: 0.7428 (tt0)
REVERT: C   27 LYS cc_start: 0.7727 (ttpp) cc_final: 0.7453 (mtpp)
REVERT: C   62 MET cc_start: 0.6632 (ptp) cc_final: 0.6310 (ptp)
  outliers start: 15
  outliers final: 8
  residues processed: 123
  average time/residue: 1.3690
  time to fit residues: 178.7123
Evaluate side-chains
  130 residues out of total 893 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 12
    poor density    : 118
  time to evaluate  : 0.866 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   37 ILE
Chi-restraints excluded: chain A residue  136 GLU
Chi-restraints excluded: chain A residue  284 ASP
Chi-restraints excluded: chain A residue  335 VAL
Chi-restraints excluded: chain A residue  359 VAL
Chi-restraints excluded: chain A residue  450 ILE
Chi-restraints excluded: chain A residue  451 SER
Chi-restraints excluded: chain A residue  542 MET
Chi-restraints excluded: chain A residue  610 GLU
Chi-restraints excluded: chain B residue  169 LEU
Chi-restraints excluded: chain B residue  187 THR
Chi-restraints excluded: chain C residue   22 VAL
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 102
   random chunks:
   chunk 65 optimal weight:    0.9990
   chunk 73 optimal weight:    4.9990
   chunk 8 optimal weight:    1.9990
   chunk 88 optimal weight:    4.9990
   chunk 39 optimal weight:    1.9990
   chunk 81 optimal weight:   10.0000
   chunk 9 optimal weight:    1.9990
   chunk 5 optimal weight:    4.9990
   chunk 26 optimal weight:    0.5980
   chunk 17 optimal weight:    5.9990
   chunk 4 optimal weight:    0.9980
   overall best weight:    1.3186

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

Flipped N/Q/H residues before XYZ refinement:
** A 552 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 886 GLN
C  34 GLN
** C  36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** C  37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3980 r_free = 0.3980 target = 0.166235 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 43)----------------|
| r_work = 0.3512 r_free = 0.3512 target = 0.122908 restraints weight = 9061.416|
|-----------------------------------------------------------------------------|
r_work (start): 0.3550 rms_B_bonded: 1.88
r_work: 0.3448 rms_B_bonded: 2.46 restraints_weight: 0.5000
r_work: 0.3339 rms_B_bonded: 3.95 restraints_weight: 0.2500
r_work (final): 0.3339
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3325
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3325 r_free = 0.3325    target_work(ls_wunit_k1) = 0.109         |
| occupancies: max = 1.00  min = 0.41   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3325 r_free = 0.3325    target_work(ls_wunit_k1) = 0.109         |
| occupancies: max = 1.00  min = 0.44   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3325
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8120
moved from start:          0.2164

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.025   8867  Z= 0.185
  Angle     :  0.492   7.021  12155  Z= 0.264
  Chirality :  0.040   0.146   1387
  Planarity :  0.004   0.040   1452
  Dihedral  : 10.501  73.445   1474
  Min Nonbonded Distance : 2.269

Molprobity Statistics.
  All-atom Clashscore : 4.95
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.60 %
    Favored  : 98.40 %
  Rotamer:
    Outliers :  1.47 %
    Allowed  : 15.71 %
    Favored  : 82.82 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 6.06 %
    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:  0.78 (0.26), residues: 999
  helix:  1.04 (0.24), residues: 471
  sheet:  0.27 (0.54), residues: 82
  loop :  0.15 (0.29), residues: 446

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.009   0.001   TRP A 916 
 HIS   0.008   0.001   HIS C  36 
 PHE   0.018   0.001   PHE A 741 
 TYR   0.017   0.001   TYR A 289 
 ARG   0.006   0.000   ARG A 555 

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

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

  1998 Ramachandran restraints generated.
    999 Oldfield, 0 Emsley, 999 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1998 Ramachandran restraints generated.
    999 Oldfield, 0 Emsley, 999 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  134 residues out of total 893 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 13
    poor density    : 121
  time to evaluate  : 0.935 
Fit side-chains
REVERT: A  136 GLU cc_start: 0.7583 (OUTLIER) cc_final: 0.7162 (pp20)
REVERT: A  138 ASN cc_start: 0.6858 (t0) cc_final: 0.6635 (t0)
REVERT: A  158 ASN cc_start: 0.8231 (m110) cc_final: 0.8020 (m-40)
REVERT: A  197 ARG cc_start: 0.7855 (ttp-170) cc_final: 0.7424 (ttp-170)
REVERT: A  284 ASP cc_start: 0.8277 (OUTLIER) cc_final: 0.8068 (t70)
REVERT: A  542 MET cc_start: 0.8364 (OUTLIER) cc_final: 0.8032 (mmm)
REVERT: A  610 GLU cc_start: 0.7661 (OUTLIER) cc_final: 0.7399 (mt-10)
REVERT: A  796 GLU cc_start: 0.7089 (mm-30) cc_final: 0.6686 (mt-10)
REVERT: C   23 GLU cc_start: 0.7755 (pt0) cc_final: 0.7487 (tt0)
REVERT: C   27 LYS cc_start: 0.7901 (ttpp) cc_final: 0.7679 (mtpp)
REVERT: C   62 MET cc_start: 0.6371 (ptp) cc_final: 0.6108 (ptp)
  outliers start: 13
  outliers final: 7
  residues processed: 126
  average time/residue: 1.4410
  time to fit residues: 192.6897
Evaluate side-chains
  129 residues out of total 893 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 11
    poor density    : 118
  time to evaluate  : 0.899 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  136 GLU
Chi-restraints excluded: chain A residue  284 ASP
Chi-restraints excluded: chain A residue  335 VAL
Chi-restraints excluded: chain A residue  359 VAL
Chi-restraints excluded: chain A residue  450 ILE
Chi-restraints excluded: chain A residue  451 SER
Chi-restraints excluded: chain A residue  542 MET
Chi-restraints excluded: chain A residue  610 GLU
Chi-restraints excluded: chain B residue  169 LEU
Chi-restraints excluded: chain B residue  187 THR
Chi-restraints excluded: chain C residue   22 VAL
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 102
   random chunks:
   chunk 37 optimal weight:    2.9990
   chunk 6 optimal weight:    1.9990
   chunk 87 optimal weight:    0.7980
   chunk 32 optimal weight:    7.9990
   chunk 97 optimal weight:    0.7980
   chunk 23 optimal weight:    2.9990
   chunk 100 optimal weight:   10.0000
   chunk 2 optimal weight:    9.9990
   chunk 91 optimal weight:    6.9990
   chunk 31 optimal weight:    3.9990
   chunk 94 optimal weight:    0.9990
   overall best weight:    1.5186

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

Flipped N/Q/H residues before XYZ refinement:
** A 552 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 886 GLN
C  34 GLN
** C  36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** C  37 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3975 r_free = 0.3975 target = 0.165855 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 42)----------------|
| r_work = 0.3509 r_free = 0.3509 target = 0.122610 restraints weight = 9112.675|
|-----------------------------------------------------------------------------|
r_work (start): 0.3549 rms_B_bonded: 1.87
r_work: 0.3446 rms_B_bonded: 2.45 restraints_weight: 0.5000
r_work: 0.3336 rms_B_bonded: 3.94 restraints_weight: 0.2500
r_work (final): 0.3336
-------------------------------------------------------------------------------
Occupancy refinement
********************
r_start: 0.3319
|-occupancy refinement: start-------------------------------------------------|
| r_work = 0.3319 r_free = 0.3319    target_work(ls_wunit_k1) = 0.109         |
| occupancies: max = 1.00  min = 0.44   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-occupancy refinement: end---------------------------------------------------|
| r_work = 0.3319 r_free = 0.3319    target_work(ls_wunit_k1) = 0.109         |
| occupancies: max = 1.00  min = 0.44   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
r_final: 0.3319
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8126
moved from start:          0.2197

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.045   8867  Z= 0.204
  Angle     :  0.517   9.679  12155  Z= 0.275
  Chirality :  0.041   0.143   1387
  Planarity :  0.004   0.040   1452
  Dihedral  : 10.511  73.412   1474
  Min Nonbonded Distance : 2.269

Molprobity Statistics.
  All-atom Clashscore : 4.89
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.00 %
    Favored  : 98.00 %
  Rotamer:
    Outliers :  1.69 %
    Allowed  : 16.05 %
    Favored  : 82.26 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 6.06 %
    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:  0.75 (0.26), residues: 999
  helix:  1.01 (0.24), residues: 471
  sheet:  0.30 (0.54), residues: 82
  loop :  0.13 (0.29), residues: 446

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.010   0.001   TRP A 916 
 HIS   0.008   0.001   HIS C  36 
 PHE   0.019   0.001   PHE A 741 
 TYR   0.017   0.001   TYR A 289 
 ARG   0.006   0.000   ARG A 555 
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 7446.58 seconds
wall clock time: 129 minutes 41.59 seconds (7781.59 seconds total)