Starting phenix.real_space_refine
on Sat Sep 12 12:11:30 2026 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/7qxa_14196/09_2026/7qxa_14196_neut.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/7qxa_14196/09_2026/7qxa_14196.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=3.2
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/cci-nas-00/data/ceres_data/7qxa_14196/09_2026/7qxa_14196.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/7qxa_14196/09_2026/7qxa_14196.map"
    model {
      file = "/net/cci-nas-00/data/ceres_data/7qxa_14196/09_2026/7qxa_14196_neut.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/7qxa_14196/09_2026/7qxa_14196_neut.cif"
  }
  resolution = 3.2
  write_initial_geo_file = False
  refinement {
    macro_cycles = 10
  }


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

Validating inputs
Origin is already at (0, 0, 0), no shifts will be applied
-------------------------------------------------------------------------------
Processing inputs
*****************
Set random seed
  Set to: 0
Set model cs if undefined
Decide on map wrapping
  Map wrapping is set to: False
Normalize map: mean=0, sd=1
  Input map: mean=   0.000 sd=   0.003
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: 5
    Type Number    sf(0)   Gaussians
     P     265      5.49       5
     S      42      5.16       5
     C    8869      2.51       5
     N    2831      2.21       5
     O    3569      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 129 residue(s): 0.01s

  Monomer Library directory:
    "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.2.1-6174/lib/python3.11/site-packages/chem_data/mon_lib"
  Total number of atoms: 15576
  Number of models: 1
  Model: ""
    Number of chains: 6
    Chain: "A"
      Number of atoms: 7649
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 954, 7649
          Classifications: {'peptide': 954}
          Modifications used: {'COO': 1}
          Link IDs: {'PCIS': 3, 'PTRANS': 55, 'TRANS': 895}
          Chain breaks: 3
    Chain: "B"
      Number of atoms: 5371
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 253, 5371
          Classifications: {'RNA': 253}
          Modifications used: {'rna2p_pur': 17, 'rna2p_pyr': 19, 'rna3p_pur': 99, 'rna3p_pyr': 118}
          Link IDs: {'rna2p': 36, 'rna3p': 216}
          Chain breaks: 3
    Chain: "L"
      Number of atoms: 632
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 81, 632
          Classifications: {'peptide': 81}
          Link IDs: {'PTRANS': 3, 'TRANS': 77}
    Chain: "M"
      Number of atoms: 699
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 90, 699
          Classifications: {'peptide': 90}
          Link IDs: {'PTRANS': 2, 'TRANS': 87}
    Chain: "N"
      Number of atoms: 254
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 12, 254
          Classifications: {'DNA': 12}
          Link IDs: {'rna3p': 11}
    Chain: "O"
      Number of atoms: 971
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 122, 971
          Classifications: {'peptide': 122}
          Link IDs: {'PTRANS': 5, 'TRANS': 116}
          Chain breaks: 3
  Time building chain proxies: 3.05, per 1000 atoms: 0.20
  Number of scatterers: 15576
  At special positions: 0
  Unit cell: (166.77, 123.17, 146.06, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 5
    Type Number    sf(0)
     S      42     16.00
     P     265     15.00
     O    3569      8.00
     N    2831      7.00
     C    8869      6.00
    sf(0) = scattering factor at diffraction angle 0.

  Number of disulfides: simple=0, symmetry=0

  Automatic linking
    Parameters for automatic linking
      Linking & cutoffs
        Metal                : Auto  - 3.00
        Amino acid           : True  - 1.90
        Carbohydrate         : True  - 1.99
        Ligands              : True  - 1.99
        Small molecules      : False - 1.98
        Amino acid - RNA/DNA : False
      
  Number of custom bonds: simple=0, symmetry=0
  Time building additional restraints: 1.15
  Conformation dependent library (CDL) restraints added in 450.5 milliseconds
  

  2454 Ramachandran restraints generated.
    1227 Oldfield, 0 Emsley, 1227 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  2346

  Finding SS restraints...
    Secondary structure from input PDB file:
      54 helices and 9 sheets defined
      54.3% alpha, 12.7% beta
      51 base pairs and 131 stacking pairs defined.
    Time for finding SS restraints: 1.73
  Creating SS restraints...
    Processing helix  chain 'A' and resid 7 through 15
      removed outlier: 3.910A  pdb=" N   ARG A  11 " --> pdb=" O   CYS A   7 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 16 through 18
      No H-bonds generated for 'chain 'A' and resid 16 through 18'
    Processing helix  chain 'A' and resid 24 through 32
    Processing helix  chain 'A' and resid 44 through 53
      removed outlier: 3.582A  pdb=" N   VAL A  51 " --> pdb=" O   PHE A  47 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 76 through 92
      removed outlier: 3.583A  pdb=" N   VAL A  84 " --> pdb=" O   LEU A  80 " (cutoff:3.500A)
      removed outlier: 3.886A  pdb=" N   GLU A  90 " --> pdb=" O   GLN A  86 " (cutoff:3.500A)
      removed outlier: 3.644A  pdb=" N   ARG A  91 " --> pdb=" O   ARG A  87 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 125 through 133
      removed outlier: 3.863A  pdb=" N   GLY A 133 " --> pdb=" O   ASP A 129 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 134 through 145
      removed outlier: 3.799A  pdb=" N   ARG A 142 " --> pdb=" O   GLY A 138 " (cutoff:3.500A)
      removed outlier: 3.699A  pdb=" N   ARG A 143 " --> pdb=" O   LEU A 139 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 145 through 155
      removed outlier: 3.725A  pdb=" N   LEU A 149 " --> pdb=" O   GLY A 145 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 329 through 332
    Processing helix  chain 'A' and resid 345 through 350
    Processing helix  chain 'A' and resid 353 through 366
    Processing helix  chain 'A' and resid 383 through 388
    Processing helix  chain 'A' and resid 389 through 402
      removed outlier: 3.657A  pdb=" N   PHE A 393 " --> pdb=" O   MET A 389 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 404 through 413
      removed outlier: 3.503A  pdb=" N   LEU A 409 " --> pdb=" O   TYR A 405 " (cutoff:3.500A)
      removed outlier: 3.829A  pdb=" N   LYS A 410 " --> pdb=" O   GLY A 406 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 445 through 454
      removed outlier: 3.537A  pdb=" N   ARG A 453 " --> pdb=" O   VAL A 449 " (cutoff:3.500A)
      removed outlier: 3.987A  pdb=" N   GLN A 454 " --> pdb=" O   GLN A 450 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 457 through 473
      removed outlier: 3.938A  pdb=" N   ARG A 471 " --> pdb=" O   ALA A 467 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 474 through 479
      removed outlier: 3.691A  pdb=" N   TRP A 478 " --> pdb=" O   PRO A 474 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 480 through 497
      removed outlier: 3.545A  pdb=" N   LYS A 493 " --> pdb=" O   ARG A 489 " (cutoff:3.500A)
      removed outlier: 3.533A  pdb=" N   SER A 496 " --> pdb=" O   LYS A 492 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 505 through 509
    Processing helix  chain 'A' and resid 517 through 521
      removed outlier: 3.679A  pdb=" N   LEU A 520 " --> pdb=" O   CYS A 517 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 530 through 551
      removed outlier: 3.542A  pdb=" N   LYS A 543 " --> pdb=" O   GLU A 539 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 551 through 560
      removed outlier: 3.655A  pdb=" N   PHE A 560 " --> pdb=" O   LEU A 556 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 578 through 597
      removed outlier: 3.741A  pdb=" N   LYS A 583 " --> pdb=" O   SER A 579 " (cutoff:3.500A)
      removed outlier: 3.701A  pdb=" N   ILE A 587 " --> pdb=" O   LYS A 583 " (cutoff:3.500A)
      removed outlier: 3.550A  pdb=" N   VAL A 596 " --> pdb=" O   HIS A 592 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 602 through 612
      removed outlier: 3.681A  pdb=" N   GLU A 611 " --> pdb=" O   ARG A 607 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 653 through 672
      removed outlier: 4.112A  pdb=" N   LYS A 659 " --> pdb=" O   THR A 655 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 673 through 676
    Processing helix  chain 'A' and resid 682 through 698
      removed outlier: 3.869A  pdb=" N   THR A 692 " --> pdb=" O   ARG A 688 " (cutoff:3.500A)
      removed outlier: 3.505A  pdb=" N   PHE A 693 " --> pdb=" O   ALA A 689 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 721 through 734
      removed outlier: 3.659A  pdb=" N   GLU A 727 " --> pdb=" O   ASP A 723 " (cutoff:3.500A)
      removed outlier: 3.606A  pdb=" N   ILE A 733 " --> pdb=" O   ILE A 729 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 765 through 769
      removed outlier: 3.570A  pdb=" N   LEU A 769 " --> pdb=" O   LEU A 766 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 772 through 784
    Processing helix  chain 'A' and resid 802 through 814
    Processing helix  chain 'A' and resid 837 through 854
      removed outlier: 3.669A  pdb=" N   CYS A 842 " --> pdb=" O   SER A 838 " (cutoff:3.500A)
      removed outlier: 3.762A  pdb=" N   SER A 843 " --> pdb=" O   THR A 839 " (cutoff:3.500A)
      removed outlier: 3.640A  pdb=" N   LYS A 852 " --> pdb=" O   ASP A 848 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 854 through 859
    Processing helix  chain 'A' and resid 876 through 890
      removed outlier: 3.675A  pdb=" N   ALA A 880 " --> pdb=" O   HIS A 876 " (cutoff:3.500A)
      removed outlier: 3.522A  pdb=" N   GLY A 890 " --> pdb=" O   THR A 886 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 946 through 950
      removed outlier: 3.646A  pdb=" N   TYR A 949 " --> pdb=" O   TYR A 946 " (cutoff:3.500A)
      removed outlier: 3.518A  pdb=" N   ALA A 950 " --> pdb=" O   SER A 947 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'A' and resid 946 through 950'
    Processing helix  chain 'A' and resid 965 through 982
      removed outlier: 3.588A  pdb=" N   LEU A 978 " --> pdb=" O   LEU A 974 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 983 through 988
    Processing helix  chain 'A' and resid 993 through 1017
      removed outlier: 3.604A  pdb=" N   LEU A1007 " --> pdb=" O   LYS A1003 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 1024 through 1028
      removed outlier: 3.554A  pdb=" N   LYS A1027 " --> pdb=" O   GLN A1024 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 1029 through 1051
      removed outlier: 3.588A  pdb=" N   ASP A1038 " --> pdb=" O   ARG A1034 " (cutoff:3.500A)
      removed outlier: 3.652A  pdb=" N   CYS A1043 " --> pdb=" O   THR A1039 " (cutoff:3.500A)
      removed outlier: 3.600A  pdb=" N   TYR A1044 " --> pdb=" O   ALA A1040 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 1066 through 1085
      removed outlier: 3.897A  pdb=" N   VAL A1070 " --> pdb=" O   PRO A1066 " (cutoff:3.500A)
      removed outlier: 3.735A  pdb=" N   HIS A1075 " --> pdb=" O   GLN A1071 " (cutoff:3.500A)
      removed outlier: 4.108A  pdb=" N   THR A1083 " --> pdb=" O   LEU A1079 " (cutoff:3.500A)
      removed outlier: 3.843A  pdb=" N   ARG A1084 " --> pdb=" O   LEU A1080 " (cutoff:3.500A)
      removed outlier: 3.992A  pdb=" N   HIS A1085 " --> pdb=" O   LYS A1081 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 1085 through 1107
      removed outlier: 3.579A  pdb=" N   TYR A1089 " --> pdb=" O   HIS A1085 " (cutoff:3.500A)
      Proline residue:  A1091  - end of helix
      removed outlier: 4.073A  pdb=" N   GLY A1094 " --> pdb=" O   VAL A1090 " (cutoff:3.500A)
      removed outlier: 4.694A  pdb=" N   SER A1095 " --> pdb=" O   PRO A1091 " (cutoff:3.500A)
      removed outlier: 3.522A  pdb=" N   GLN A1102 " --> pdb=" O   THR A1098 " (cutoff:3.500A)
      removed outlier: 3.762A  pdb=" N   ARG A1105 " --> pdb=" O   THR A1101 " (cutoff:3.500A)
      removed outlier: 3.605A  pdb=" N   LYS A1106 " --> pdb=" O   GLN A1102 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 1109 through 1119
      removed outlier: 3.894A  pdb=" N   THR A1113 " --> pdb=" O   GLY A1109 " (cutoff:3.500A)
    Processing helix  chain 'L' and resid 30 through 38
      removed outlier: 4.389A  pdb=" N   LEU L  34 " --> pdb=" O   ARG L  30 " (cutoff:3.500A)
      removed outlier: 3.701A  pdb=" N   LEU L  35 " --> pdb=" O   VAL L  31 " (cutoff:3.500A)
      removed outlier: 3.575A  pdb=" N   GLY L  38 " --> pdb=" O   LEU L  34 " (cutoff:3.500A)
    Processing helix  chain 'L' and resid 46 through 73
      removed outlier: 4.489A  pdb=" N   VAL L  50 " --> pdb=" O   ALA L  46 " (cutoff:3.500A)
      removed outlier: 4.223A  pdb=" N   TYR L  51 " --> pdb=" O   GLY L  47 " (cutoff:3.500A)
      removed outlier: 3.501A  pdb=" N   LEU L  56 " --> pdb=" O   LEU L  52 " (cutoff:3.500A)
      removed outlier: 3.612A  pdb=" N   GLU L  57 " --> pdb=" O   ALA L  53 " (cutoff:3.500A)
      removed outlier: 3.528A  pdb=" N   THR L  60 " --> pdb=" O   LEU L  56 " (cutoff:3.500A)
      removed outlier: 3.522A  pdb=" N   ILE L  63 " --> pdb=" O   LEU L  59 " (cutoff:3.500A)
      removed outlier: 3.938A  pdb=" N   LEU L  66 " --> pdb=" O   GLU L  62 " (cutoff:3.500A)
    Processing helix  chain 'L' and resid 80 through 91
      removed outlier: 3.964A  pdb=" N   LEU L  84 " --> pdb=" O   ILE L  80 " (cutoff:3.500A)
      removed outlier: 3.502A  pdb=" N   ARG L  89 " --> pdb=" O   GLN L  85 " (cutoff:3.500A)
      removed outlier: 3.663A  pdb=" N   ASP L  91 " --> pdb=" O   ALA L  87 " (cutoff:3.500A)
    Processing helix  chain 'L' and resid 91 through 99
      removed outlier: 3.639A  pdb=" N   ASN L  95 " --> pdb=" O   ASP L  91 " (cutoff:3.500A)
      removed outlier: 4.187A  pdb=" N   LYS L  96 " --> pdb=" O   GLU L  92 " (cutoff:3.500A)
    Processing helix  chain 'M' and resid 40 through 50
      removed outlier: 3.662A  pdb=" N   VAL M  45 " --> pdb=" O   TYR M  41 " (cutoff:3.500A)
      removed outlier: 3.529A  pdb=" N   LYS M  47 " --> pdb=" O   TYR M  43 " (cutoff:3.500A)
      removed outlier: 3.651A  pdb=" N   GLN M  48 " --> pdb=" O   LYS M  44 " (cutoff:3.500A)
      removed outlier: 3.629A  pdb=" N   VAL M  49 " --> pdb=" O   VAL M  45 " (cutoff:3.500A)
    Processing helix  chain 'M' and resid 56 through 86
      removed outlier: 3.995A  pdb=" N   SER M  65 " --> pdb=" O   GLY M  61 " (cutoff:3.500A)
      removed outlier: 3.613A  pdb=" N   PHE M  66 " --> pdb=" O   ILE M  62 " (cutoff:3.500A)
      removed outlier: 3.826A  pdb=" N   ILE M  70 " --> pdb=" O   PHE M  66 " (cutoff:3.500A)
      removed outlier: 3.775A  pdb=" N   SER M  79 " --> pdb=" O   ALA M  75 " (cutoff:3.500A)
      removed outlier: 3.896A  pdb=" N   HIS M  83 " --> pdb=" O   SER M  79 " (cutoff:3.500A)
      removed outlier: 3.613A  pdb=" N   TYR M  84 " --> pdb=" O   ARG M  80 " (cutoff:3.500A)
    Processing helix  chain 'M' and resid 91 through 103
      removed outlier: 3.769A  pdb=" N   ILE M  95 " --> pdb=" O   THR M  91 " (cutoff:3.500A)
      removed outlier: 3.991A  pdb=" N   GLN M  96 " --> pdb=" O   SER M  92 " (cutoff:3.500A)
      removed outlier: 5.144A  pdb=" N   THR M  97 " --> pdb=" O   ARG M  93 " (cutoff:3.500A)
      removed outlier: 4.704A  pdb=" N   ALA M  98 " --> pdb=" O   GLU M  94 " (cutoff:3.500A)
      removed outlier: 3.866A  pdb=" N   ARG M 100 " --> pdb=" O   GLN M  96 " (cutoff:3.500A)
      removed outlier: 3.700A  pdb=" N   LEU M 102 " --> pdb=" O   ALA M  98 " (cutoff:3.500A)
      removed outlier: 3.604A  pdb=" N   LEU M 103 " --> pdb=" O   VAL M  99 " (cutoff:3.500A)
    Processing helix  chain 'M' and resid 107 through 125
      removed outlier: 3.747A  pdb=" N   SER M 113 " --> pdb=" O   LYS M 109 " (cutoff:3.500A)
      removed outlier: 3.675A  pdb=" N   GLU M 114 " --> pdb=" O   HIS M 110 " (cutoff:3.500A)
      removed outlier: 4.235A  pdb=" N   GLY M 115 " --> pdb=" O   ALA M 111 " (cutoff:3.500A)
      removed outlier: 3.526A  pdb=" N   THR M 120 " --> pdb=" O   THR M 116 " (cutoff:3.500A)
      removed outlier: 3.724A  pdb=" N   SER M 125 " --> pdb=" O   LYS M 121 " (cutoff:3.500A)
    Processing helix  chain 'O' and resid 98 through 104
      removed outlier: 3.837A  pdb=" N   ILE O 103 " --> pdb=" O   ILE O  99 " (cutoff:3.500A)
    Processing helix  chain 'O' and resid 158 through 164
      removed outlier: 3.623A  pdb=" N   LEU O 162 " --> pdb=" O   THR O 158 " (cutoff:3.500A)
    Processing helix  chain 'O' and resid 227 through 238
      removed outlier: 3.527A  pdb=" N   LYS O 232 " --> pdb=" O   LEU O 228 " (cutoff:3.500A)
      removed outlier: 4.043A  pdb=" N   LYS O 233 " --> pdb=" O   ASP O 229 " (cutoff:3.500A)
      removed outlier: 3.899A  pdb=" N   TYR O 235 " --> pdb=" O   GLN O 231 " (cutoff:3.500A)
      removed outlier: 4.244A  pdb=" N   ASP O 236 " --> pdb=" O   LYS O 232 " (cutoff:3.500A)
      removed outlier: 3.521A  pdb=" N   CYS O 237 " --> pdb=" O   LYS O 233 " (cutoff:3.500A)
      removed outlier: 4.437A  pdb=" N   LEU O 238 " --> pdb=" O   LEU O 234 " (cutoff:3.500A)
    Processing sheet with id=AA1, first strand: chain 'A' and resid 21 through 23
      removed outlier: 3.778A  pdb=" N   ALA A 157 " --> pdb=" O   CYS A  57 " (cutoff:3.500A)
      removed outlier: 3.837A  pdb=" N   CYS A 166 " --> pdb=" O   VAL A 162 " (cutoff:3.500A)
      removed outlier: 6.965A  pdb=" N   ALA A 167 " --> pdb=" O   VAL A 791 " (cutoff:3.500A)
      removed outlier: 8.565A  pdb=" N   GLU A 793 " --> pdb=" O   ALA A 167 " (cutoff:3.500A)
      removed outlier: 8.630A  pdb=" N   GLN A 169 " --> pdb=" O   GLU A 793 " (cutoff:3.500A)
      removed outlier: 11.317A  pdb=" N   SER A 795 " --> pdb=" O   GLN A 169 " (cutoff:3.500A)
      removed outlier: 6.802A  pdb=" N   ARG A 743 " --> pdb=" O   GLN A 794 " (cutoff:3.500A)
      removed outlier: 4.681A  pdb=" N   SER A 796 " --> pdb=" O   VAL A 741 " (cutoff:3.500A)
      removed outlier: 6.702A  pdb=" N   VAL A 741 " --> pdb=" O   SER A 796 " (cutoff:3.500A)
    Processing sheet with id=AA2, first strand: chain 'A' and resid 21 through 23
      removed outlier: 3.778A  pdb=" N   ALA A 157 " --> pdb=" O   CYS A  57 " (cutoff:3.500A)
      removed outlier: 3.837A  pdb=" N   CYS A 166 " --> pdb=" O   VAL A 162 " (cutoff:3.500A)
      removed outlier: 6.965A  pdb=" N   ALA A 167 " --> pdb=" O   VAL A 791 " (cutoff:3.500A)
      removed outlier: 8.565A  pdb=" N   GLU A 793 " --> pdb=" O   ALA A 167 " (cutoff:3.500A)
      removed outlier: 8.630A  pdb=" N   GLN A 169 " --> pdb=" O   GLU A 793 " (cutoff:3.500A)
      removed outlier: 11.317A  pdb=" N   SER A 795 " --> pdb=" O   GLN A 169 " (cutoff:3.500A)
      removed outlier: 6.802A  pdb=" N   ARG A 743 " --> pdb=" O   GLN A 794 " (cutoff:3.500A)
      removed outlier: 4.681A  pdb=" N   SER A 796 " --> pdb=" O   VAL A 741 " (cutoff:3.500A)
      removed outlier: 6.702A  pdb=" N   VAL A 741 " --> pdb=" O   SER A 796 " (cutoff:3.500A)
      removed outlier: 3.535A  pdb=" N   TYR A 739 " --> pdb=" O   GLU A 800 " (cutoff:3.500A)
    Processing sheet with id=AA3, first strand: chain 'A' and resid 101 through 103
    Processing sheet with id=AA4, first strand: chain 'A' and resid 325 through 327
    Processing sheet with id=AA5, first strand: chain 'A' and resid 561 through 564
    Processing sheet with id=AA6, first strand: chain 'A' and resid 599 through 600
      removed outlier: 7.356A  pdb=" N   LEU A 617 " --> pdb=" O   ALA A 817 " (cutoff:3.500A)
      removed outlier: 8.657A  pdb=" N   ARG A 819 " --> pdb=" O   LEU A 617 " (cutoff:3.500A)
      removed outlier: 7.371A  pdb=" N   SER A 619 " --> pdb=" O   ARG A 819 " (cutoff:3.500A)
    Processing sheet with id=AA7, first strand: chain 'A' and resid 679 through 680
      removed outlier: 3.720A  pdb=" N   LEU A 866 " --> pdb=" O   ASP A 869 " (cutoff:3.500A)
      removed outlier: 3.576A  pdb=" N   ASP A 869 " --> pdb=" O   LEU A 866 " (cutoff:3.500A)
      removed outlier: 3.596A  pdb=" N   VAL A 711 " --> pdb=" O   PHE A 870 " (cutoff:3.500A)
      removed outlier: 3.595A  pdb=" N   VAL A 709 " --> pdb=" O   LEU A 872 " (cutoff:3.500A)
      removed outlier: 3.560A  pdb=" N   VAL A 905 " --> pdb=" O   VAL A 920 " (cutoff:3.500A)
    Processing sheet with id=AA8, first strand: chain 'A' and resid 927 through 930
    Processing sheet with id=AA9, first strand: chain 'O' and resid 181 through 184
      removed outlier: 7.223A  pdb=" N   LEU O 145 " --> pdb=" O   LEU O 118 " (cutoff:3.500A)
      removed outlier: 5.675A  pdb=" N   VAL O 120 " --> pdb=" O   THR O 143 " (cutoff:3.500A)
      removed outlier: 7.663A  pdb=" N   THR O 143 " --> pdb=" O   VAL O 120 " (cutoff:3.500A)
      removed outlier: 9.511A  pdb=" N   LEU O 204 " --> pdb=" O   SER O 152 " (cutoff:3.500A)
      removed outlier: 7.349A  pdb=" N   ARG O 154 " --> pdb=" O   LEU O 204 " (cutoff:3.500A)
      removed outlier: 7.684A  pdb=" N   VAL O 206 " --> pdb=" O   ARG O 154 " (cutoff:3.500A)
      removed outlier: 6.463A  pdb=" N   LEU O 156 " --> pdb=" O   VAL O 206 " (cutoff:3.500A)

    453 hydrogen bonds defined for protein.
    1311 hydrogen bond angles defined for protein.
    Restraints generated for nucleic acids:
      135 hydrogen bonds
      258 hydrogen bond angles
      0 basepair planarities
      51 basepair parallelities
      131 stacking parallelities
  Total time for adding SS restraints: 3.61

  Time building geometry restraints manager: 1.61 seconds

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

  Histogram of bond lengths:
        1.20 -     1.33: 2427
        1.33 -     1.46: 6059
        1.46 -     1.59: 7519
        1.59 -     1.73: 381
        1.73 -     1.86: 55
  Bond restraints: 16441
  Sorted by residual:
  bond pdb=" O3'   A B 176 "
       pdb=" P     U B 177 "
    ideal  model  delta    sigma   weight residual
    1.607  1.697 -0.090 1.20e-02 6.94e+03 5.57e+01
  bond pdb=" CA  ILE A 624 "
       pdb=" C   ILE A 624 "
    ideal  model  delta    sigma   weight residual
    1.524  1.585 -0.060 1.05e-02 9.07e+03 3.31e+01
  bond pdb=" C   SER A 513 "
       pdb=" O   SER A 513 "
    ideal  model  delta    sigma   weight residual
    1.234  1.303 -0.069 1.23e-02 6.61e+03 3.13e+01
  bond pdb=" CA  PHE A1031 "
       pdb=" C   PHE A1031 "
    ideal  model  delta    sigma   weight residual
    1.524  1.467  0.057 1.32e-02 5.74e+03 1.87e+01
  bond pdb=" CA  SER A 513 "
       pdb=" C   SER A 513 "
    ideal  model  delta    sigma   weight residual
    1.523  1.469  0.054 1.30e-02 5.92e+03 1.72e+01
  ... (remaining 16436 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     1.89: 21314
        1.89 -     3.78: 2013
        3.78 -     5.67: 161
        5.67 -     7.56: 32
        7.56 -     9.44: 9
  Bond angle restraints: 23529
  Sorted by residual:
  angle pdb=" O3'   G B  44 "
        pdb=" C3'   G B  44 "
        pdb=" C2'   G B  44 "
      ideal   model   delta    sigma   weight residual
     113.70  122.65   -8.95 1.60e+00 3.91e-01 3.13e+01
  angle pdb=" N   SER A 838 "
        pdb=" CA  SER A 838 "
        pdb=" C   SER A 838 "
      ideal   model   delta    sigma   weight residual
     111.33  117.93   -6.60 1.21e+00 6.83e-01 2.98e+01
  angle pdb=" O3'   A B 174 "
        pdb=" C3'   A B 174 "
        pdb=" C2'   A B 174 "
      ideal   model   delta    sigma   weight residual
     113.70  121.73   -8.03 1.60e+00 3.91e-01 2.52e+01
  angle pdb=" C2'   U B  57 "
        pdb=" C1'   U B  57 "
        pdb=" N1    U B  57 "
      ideal   model   delta    sigma   weight residual
     112.00  117.48   -5.48 1.10e+00 8.26e-01 2.48e+01
  angle pdb=" O3'   A B 171 "
        pdb=" C3'   A B 171 "
        pdb=" C2'   A B 171 "
      ideal   model   delta    sigma   weight residual
     113.70  121.55   -7.85 1.60e+00 3.91e-01 2.41e+01
  ... (remaining 23524 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    35.95: 9513
       35.95 -    71.89: 700
       71.89 -   107.84: 107
      107.84 -   143.78: 8
      143.78 -   179.73: 10
  Dihedral angle restraints: 10338
    sinusoidal: 6717
      harmonic: 3621
  Sorted by residual:
  dihedral pdb=" C5'   C B  74 "
           pdb=" C4'   C B  74 "
           pdb=" C3'   C B  74 "
           pdb=" O3'   C B  74 "
      ideal   model   delta sinusoidal    sigma   weight residual
     147.00   74.89   72.11     1      8.00e+00 1.56e-02 1.04e+02
  dihedral pdb=" C4'   C B  74 "
           pdb=" C3'   C B  74 "
           pdb=" C2'   C B  74 "
           pdb=" C1'   C B  74 "
      ideal   model   delta sinusoidal    sigma   weight residual
     -35.00   33.16  -68.16     1      8.00e+00 1.56e-02 9.42e+01
  dihedral pdb=" C5'   A B 176 "
           pdb=" C4'   A B 176 "
           pdb=" C3'   A B 176 "
           pdb=" O3'   A B 176 "
      ideal   model   delta sinusoidal    sigma   weight residual
     147.00   79.66   67.34     1      8.00e+00 1.56e-02 9.22e+01
  ... (remaining 10335 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.101: 2398
       0.101 -    0.203: 425
       0.203 -    0.304: 37
       0.304 -    0.405: 6
       0.405 -    0.506: 4
  Chirality restraints: 2870
  Sorted by residual:
  chirality pdb=" C3'   C B  72 "
            pdb=" C4'   C B  72 "
            pdb=" O3'   C B  72 "
            pdb=" C2'   C B  72 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.74   -2.24   -0.51 2.00e-01 2.50e+01 6.41e+00
  chirality pdb=" C3'   G B 300 "
            pdb=" C4'   G B 300 "
            pdb=" O3'   G B 300 "
            pdb=" C2'   G B 300 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.74   -2.24   -0.50 2.00e-01 2.50e+01 6.37e+00
  chirality pdb=" C3'   U B  42 "
            pdb=" C4'   U B  42 "
            pdb=" O3'   U B  42 "
            pdb=" C2'   U B  42 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.74   -2.26   -0.49 2.00e-01 2.50e+01 5.90e+00
  ... (remaining 2867 not shown)

  Planarity restraints: 2018
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C1'   U B 177 "   -0.104 2.00e-02 2.50e+03   5.14e-02 5.95e+01
        pdb=" N1    U B 177 "    0.057 2.00e-02 2.50e+03
        pdb=" C2    U B 177 "    0.041 2.00e-02 2.50e+03
        pdb=" O2    U B 177 "    0.037 2.00e-02 2.50e+03
        pdb=" N3    U B 177 "   -0.047 2.00e-02 2.50e+03
        pdb=" C4    U B 177 "   -0.040 2.00e-02 2.50e+03
        pdb=" O4    U B 177 "   -0.009 2.00e-02 2.50e+03
        pdb=" C5    U B 177 "    0.011 2.00e-02 2.50e+03
        pdb=" C6    U B 177 "    0.054 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C1'   U B 307 "   -0.068 2.00e-02 2.50e+03   3.50e-02 2.75e+01
        pdb=" N1    U B 307 "    0.061 2.00e-02 2.50e+03
        pdb=" C2    U B 307 "    0.014 2.00e-02 2.50e+03
        pdb=" O2    U B 307 "    0.010 2.00e-02 2.50e+03
        pdb=" N3    U B 307 "    0.000 2.00e-02 2.50e+03
        pdb=" C4    U B 307 "   -0.040 2.00e-02 2.50e+03
        pdb=" O4    U B 307 "   -0.012 2.00e-02 2.50e+03
        pdb=" C5    U B 307 "    0.021 2.00e-02 2.50e+03
        pdb=" C6    U B 307 "    0.014 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C1'  DG N  30 "   -0.036 2.00e-02 2.50e+03   2.63e-02 2.08e+01
        pdb=" N9   DG N  30 "    0.025 2.00e-02 2.50e+03
        pdb=" C8   DG N  30 "    0.021 2.00e-02 2.50e+03
        pdb=" N7   DG N  30 "    0.030 2.00e-02 2.50e+03
        pdb=" C5   DG N  30 "    0.004 2.00e-02 2.50e+03
        pdb=" C6   DG N  30 "   -0.023 2.00e-02 2.50e+03
        pdb=" O6   DG N  30 "   -0.005 2.00e-02 2.50e+03
        pdb=" N1   DG N  30 "   -0.032 2.00e-02 2.50e+03
        pdb=" C2   DG N  30 "   -0.003 2.00e-02 2.50e+03
        pdb=" N2   DG N  30 "    0.054 2.00e-02 2.50e+03
        pdb=" N3   DG N  30 "   -0.019 2.00e-02 2.50e+03
        pdb=" C4   DG N  30 "   -0.015 2.00e-02 2.50e+03
  ... (remaining 2015 not shown)

  Histogram of nonbonded interaction distances:
        2.25 -     2.78: 1975
        2.78 -     3.31: 13932
        3.31 -     3.84: 25459
        3.84 -     4.37: 30664
        4.37 -     4.90: 47163
  Nonbonded interactions: 119193
  Sorted by model distance:
  nonbonded pdb=" OP1   C B 320 "
            pdb=" OH  TYR M  41 "
     model   vdw
     2.254 3.040
  nonbonded pdb=" NH2 ARG A 535 "
            pdb=" O2'   A B 302 "
     model   vdw
     2.276 3.120
  nonbonded pdb=" O4'   U B 316 "
            pdb=" O2    U B 316 "
     model   vdw
     2.303 3.040
  nonbonded pdb=" O   TRP A 510 "
            pdb=" O2'   C B 313 "
     model   vdw
     2.304 3.040
  nonbonded pdb=" O4'   U B 194 "
            pdb=" O2    U B 194 "
     model   vdw
     2.366 3.040
  ... (remaining 119188 not shown)

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

  No NCS relation were found !!!

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

Found NCS groups:
  found none.
Set up NCS constraints
  No NCS constraints will be used in refinement.
Set refine NCS operators
Adjust number of macro_cycles
  Number of macro_cycles: 10
Reset NCS operators
Extract rigid body selections
Check and reset occupancies
  Occupancies: min=1.00 max=1.00 mean=1.00
Load rotamer database and sin/cos tables
Set ADP refinement strategy
  ADPs will be refined as individual isotropic
Make a string to write initial .geo file
Internal consistency checks
Time:
  Set random seed:                         0.000
  Set model cs if undefined:               0.000
  Decide on map wrapping:                  0.000
  Normalize map: mean=0, sd=1:             1.810
  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:          0.230
  Check model and map are aligned:         0.040
  Set scattering table:                    0.050
  Process input model:                     15.100
  Find NCS groups from input model:        0.070
  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:1.220
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   18.560
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7122
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      :  0.010   0.090  16441  Z= 0.665
  Angle     :  1.120   9.445  23529  Z= 0.761
  Chirality :  0.078   0.506   2870
  Planarity :  0.006   0.051   2018
  Dihedral  : 22.115 179.730   7992
  Min Nonbonded Distance : 2.254

Molprobity Statistics.
  All-atom Clashscore : 0.91
  Ramachandran Plot:
    Outliers :  0.41 %
    Allowed  :  6.03 %
    Favored  : 93.56 %
  Rotamer:
    Outliers :  0.28 %
    Allowed  :  2.05 %
    Favored  : 97.67 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 4.55 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they are not related in a simple way.
  whole: -3.16 (0.19), residues: 1227
  helix: -2.02 (0.17), residues: 538
  sheet: -2.06 (0.43), residues: 96
  loop : -2.10 (0.22), residues: 593

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.014   0.001   ARG A 669 
 TYR   0.043   0.006   TYR A 949 
 PHE   0.030   0.005   PHE A 870 
 TRP   0.026   0.005   TRP A 547 
 HIS   0.014   0.003   HIS A1013 



Details of bonding type rmsd/Z
  covalent geometry    : bond        0.00973 /  0.67 (16441)
  covalent geometry    : angle       1.12048 /  0.76 (23529)
  hydrogen bonds       : bond        0.29839 / 20.33 (  575)
  hydrogen bonds       : angle       8.54143 /  6.14 ( 1569)

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

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

  2454 Ramachandran restraints generated.
    1227 Oldfield, 0 Emsley, 1227 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2454 Ramachandran restraints generated.
    1227 Oldfield, 0 Emsley, 1227 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  161 residues out of total 1074 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 3
    poor density    : 158
  time to evaluate  : 0.439 
Fit side-chains
   revert: symmetry clash
REVERT: A   79 GLU cc_start: 0.8496 (mt-10) cc_final: 0.8261 (mp0)
REVERT: A   86 GLN cc_start: 0.7885 (tt0) cc_final: 0.7432 (tp-100)
REVERT: A   95 ASN cc_start: 0.7957 (t0) cc_final: 0.7515 (t0)
REVERT: A   99 PHE cc_start: 0.6908 (m-10) cc_final: 0.6660 (m-80)
REVERT: A  142 ARG cc_start: 0.7195 (mtp180) cc_final: 0.6457 (tpt90)
REVERT: A  159 PHE cc_start: 0.7091 (m-80) cc_final: 0.6633 (m-80)
REVERT: A  603 GLU cc_start: 0.8674 (mt-10) cc_final: 0.8410 (tm-30)
REVERT: A  636 MET cc_start: 0.8316 (mmt) cc_final: 0.8095 (mmt)
REVERT: A  743 ARG cc_start: 0.6819 (mtt90) cc_final: 0.6568 (mtp85)
REVERT: A  756 ARG cc_start: 0.6205 (mtp-110) cc_final: 0.5476 (mmt180)
REVERT: A  800 GLU cc_start: 0.7191 (mm-30) cc_final: 0.6871 (mm-30)
REVERT: A  889 ARG cc_start: 0.9026 (ttt-90) cc_final: 0.8516 (ptp-170)
REVERT: A  899 ASN cc_start: 0.8230 (t0) cc_final: 0.7853 (t0)
REVERT: A  922 MET cc_start: 0.7350 (mmm) cc_final: 0.7139 (mtp)
REVERT: L   69 ASN cc_start: 0.6793 (t0) cc_final: 0.6586 (m-40)
REVERT: M   63 MET cc_start: 0.7274 (mtt) cc_final: 0.6764 (mmp)
REVERT: M  117 LYS cc_start: 0.6361 (mttt) cc_final: 0.6006 (mtpt)
REVERT: O  165 SER cc_start: 0.4853 (t) cc_final: 0.4564 (m)
REVERT: O  170 LYS cc_start: 0.7804 (ptpt) cc_final: 0.7049 (tppt)
REVERT: O  175 ARG cc_start: 0.7238 (mtt-85) cc_final: 0.6621 (mtt180)
REVERT: O  205 GLN cc_start: 0.8061 (tt0) cc_final: 0.7779 (pp30)
REVERT: O  209 PHE cc_start: 0.7767 (p90) cc_final: 0.7345 (p90)
REVERT: O  219 LEU cc_start: 0.7588 (mt) cc_final: 0.7382 (tp)
  outliers start: 3
  outliers final: 0
  residues processed: 160
  average time/residue: 0.1726
  time to fit residues: 37.6501
Evaluate side-chains
  91 residues out of total 1074 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 91
  time to evaluate  : 0.381 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 150
   random chunks:
   chunk 98 optimal weight:   40.0000
   chunk 107 optimal weight:   40.0000
   chunk 10 optimal weight:    9.9990
   chunk 66 optimal weight:    0.9990
   chunk 130 optimal weight:    3.9990
   chunk 124 optimal weight:    3.9990
   chunk 103 optimal weight:   10.0000
   chunk 77 optimal weight:    0.9980
   chunk 122 optimal weight:    0.7980
   chunk 91 optimal weight:    0.8980
   chunk 149 optimal weight:    7.9990
   overall best weight:    1.5384

-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...
A 412 HIS
A 460 GLN
A1013 HIS
L  74 ASN
L  90 ASN

Total number of N/Q/H flips: 5

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4364 r_free = 0.4364 target = 0.145957 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 67)----------------|
| r_work = 0.3586 r_free = 0.3586 target = 0.095048 restraints weight = 37261.242|
|-----------------------------------------------------------------------------|
r_work (start): 0.3508 rms_B_bonded: 2.23
r_work: 0.3345 rms_B_bonded: 3.73 restraints_weight: 0.5000
r_work (final): 0.3345
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7976
moved from start:          0.1889

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.070  16441  Z= 0.169
  Angle     :  0.709   9.795  23529  Z= 0.391
  Chirality :  0.045   0.436   2870
  Planarity :  0.006   0.062   2018
  Dihedral  : 23.850 176.975   5573
  Min Nonbonded Distance : 2.211

Molprobity Statistics.
  All-atom Clashscore : 4.04
  Ramachandran Plot:
    Outliers :  0.08 %
    Allowed  :  3.10 %
    Favored  : 96.82 %
  Rotamer:
    Outliers :  0.74 %
    Allowed  :  7.82 %
    Favored  : 91.43 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 4.55 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they are not related in a simple way.
  whole: -1.47 (0.21), residues: 1227
  helix: -0.06 (0.20), residues: 575
  sheet: -1.77 (0.42), residues: 120
  loop : -1.77 (0.23), residues: 532

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.012   0.001   ARG O 208 
 TYR   0.014   0.002   TYR A 176 
 PHE   0.018   0.002   PHE A 331 
 TRP   0.020   0.002   TRP A 547 
 HIS   0.006   0.001   HIS L  83 



Details of bonding type rmsd/Z
  covalent geometry    : bond        0.00339 /  0.17 (16441)
  covalent geometry    : angle       0.70912 /  0.39 (23529)
  hydrogen bonds       : bond        0.07326 /  4.99 (  575)
  hydrogen bonds       : angle       4.95659 /  3.59 ( 1569)

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

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

  2454 Ramachandran restraints generated.
    1227 Oldfield, 0 Emsley, 1227 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2454 Ramachandran restraints generated.
    1227 Oldfield, 0 Emsley, 1227 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  117 residues out of total 1074 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 8
    poor density    : 109
  time to evaluate  : 0.448 
Fit side-chains
   revert: symmetry clash
REVERT: A   79 GLU cc_start: 0.8567 (mt-10) cc_final: 0.8242 (mp0)
REVERT: A   95 ASN cc_start: 0.7958 (t0) cc_final: 0.7474 (t0)
REVERT: A   99 PHE cc_start: 0.7973 (m-10) cc_final: 0.7643 (m-80)
REVERT: A  139 LEU cc_start: 0.6059 (tp) cc_final: 0.5365 (mp)
REVERT: A  159 PHE cc_start: 0.7340 (m-80) cc_final: 0.6884 (m-80)
REVERT: A  756 ARG cc_start: 0.6541 (mtp-110) cc_final: 0.5752 (mmt180)
REVERT: L   32 ARG cc_start: 0.6123 (mtp180) cc_final: 0.5687 (ttt-90)
REVERT: L   86 LEU cc_start: 0.7292 (mt) cc_final: 0.7056 (tp)
REVERT: M   63 MET cc_start: 0.6916 (mtt) cc_final: 0.6688 (mmp)
REVERT: M  117 LYS cc_start: 0.6687 (mttt) cc_final: 0.6409 (mtmm)
REVERT: O   99 ILE cc_start: 0.8000 (mt) cc_final: 0.7785 (mm)
REVERT: O  100 ARG cc_start: 0.7214 (ttp-170) cc_final: 0.6985 (ttp-170)
REVERT: O  170 LYS cc_start: 0.8132 (ptpt) cc_final: 0.7432 (tppt)
REVERT: O  175 ARG cc_start: 0.6921 (mtt-85) cc_final: 0.6479 (mtt180)
REVERT: O  186 ASP cc_start: 0.8396 (t70) cc_final: 0.8108 (t70)
  outliers start: 8
  outliers final: 4
  residues processed: 113
  average time/residue: 0.1599
  time to fit residues: 25.3273
Evaluate side-chains
  94 residues out of total 1074 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 4
    poor density    : 90
  time to evaluate  : 0.456 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   85 LEU
Chi-restraints excluded: chain A residue  411 THR
Chi-restraints excluded: chain A residue  538 GLU
Chi-restraints excluded: chain A residue  719 THR
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 150
   random chunks:
   chunk 18 optimal weight:    0.9980
   chunk 82 optimal weight:    1.9990
   chunk 56 optimal weight:    6.9990
   chunk 9 optimal weight:    0.9980
   chunk 74 optimal weight:    0.9990
   chunk 10 optimal weight:    9.9990
   chunk 110 optimal weight:   50.0000
   chunk 67 optimal weight:    5.9990
   chunk 92 optimal weight:    0.5980
   chunk 138 optimal weight:    0.0000
   chunk 16 optimal weight:    5.9990
   overall best weight:    0.7186

-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...
A 794 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4381 r_free = 0.4381 target = 0.147004 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 62)----------------|
| r_work = 0.3617 r_free = 0.3617 target = 0.096823 restraints weight = 37562.391|
|-----------------------------------------------------------------------------|
r_work (start): 0.3532 rms_B_bonded: 2.21
r_work: 0.3371 rms_B_bonded: 3.70 restraints_weight: 0.5000
r_work (final): 0.3371
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7938
moved from start:          0.2426

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.037  16441  Z= 0.123
  Angle     :  0.565   9.844  23529  Z= 0.315
  Chirality :  0.040   0.388   2870
  Planarity :  0.005   0.053   2018
  Dihedral  : 23.534 172.385   5573
  Min Nonbonded Distance : 2.352

Molprobity Statistics.
  All-atom Clashscore : 3.80
  Ramachandran Plot:
    Outliers :  0.08 %
    Allowed  :  3.67 %
    Favored  : 96.25 %
  Rotamer:
    Outliers :  1.21 %
    Allowed  :  8.57 %
    Favored  : 90.22 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 4.55 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they are not related in a simple way.
  whole: -0.63 (0.23), residues: 1227
  helix:  0.72 (0.21), residues: 579
  sheet: -1.25 (0.43), residues: 129
  loop : -1.48 (0.24), residues: 519

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.008   0.000   ARG O 218 
 TYR   0.021   0.001   TYR A 772 
 PHE   0.012   0.001   PHE A 331 
 TRP   0.015   0.001   TRP A 547 
 HIS   0.004   0.001   HIS L  83 



Details of bonding type rmsd/Z
  covalent geometry    : bond        0.00228 /  0.12 (16441)
  covalent geometry    : angle       0.56505 /  0.31 (23529)
  hydrogen bonds       : bond        0.05993 /  4.13 (  575)
  hydrogen bonds       : angle       4.32001 /  3.14 ( 1569)

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

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

  2454 Ramachandran restraints generated.
    1227 Oldfield, 0 Emsley, 1227 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2454 Ramachandran restraints generated.
    1227 Oldfield, 0 Emsley, 1227 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  114 residues out of total 1074 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 13
    poor density    : 101
  time to evaluate  : 0.492 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   95 ASN cc_start: 0.7979 (t0) cc_final: 0.7451 (t0)
REVERT: A   99 PHE cc_start: 0.8007 (m-10) cc_final: 0.7645 (m-80)
REVERT: A  139 LEU cc_start: 0.5585 (tp) cc_final: 0.5295 (mp)
REVERT: A  159 PHE cc_start: 0.7341 (m-80) cc_final: 0.6748 (m-80)
REVERT: A  756 ARG cc_start: 0.6545 (mtp-110) cc_final: 0.5809 (mpt-90)
REVERT: A  901 ARG cc_start: 0.8236 (mmt180) cc_final: 0.8001 (mpt180)
REVERT: L   32 ARG cc_start: 0.6144 (mtp180) cc_final: 0.5668 (ttt-90)
REVERT: L   64 LEU cc_start: 0.5528 (tp) cc_final: 0.5178 (tp)
REVERT: L   74 ASN cc_start: 0.6505 (t0) cc_final: 0.6274 (t0)
REVERT: L   86 LEU cc_start: 0.7153 (mt) cc_final: 0.6919 (tp)
REVERT: M   63 MET cc_start: 0.6887 (mtt) cc_final: 0.6676 (mmp)
REVERT: M  100 ARG cc_start: 0.4580 (ttm110) cc_final: 0.4307 (ptt180)
REVERT: M  117 LYS cc_start: 0.6668 (mttt) cc_final: 0.6254 (mtpt)
REVERT: O   96 ARG cc_start: 0.7565 (mmm-85) cc_final: 0.7288 (mmm-85)
REVERT: O   99 ILE cc_start: 0.7983 (mt) cc_final: 0.7654 (mm)
REVERT: O  170 LYS cc_start: 0.8114 (ptpt) cc_final: 0.7495 (mmmt)
  outliers start: 13
  outliers final: 7
  residues processed: 105
  average time/residue: 0.1432
  time to fit residues: 22.1137
Evaluate side-chains
  96 residues out of total 1074 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 7
    poor density    : 89
  time to evaluate  : 0.451 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   56 VAL
Chi-restraints excluded: chain A residue   85 LEU
Chi-restraints excluded: chain A residue  327 GLU
Chi-restraints excluded: chain A residue  411 THR
Chi-restraints excluded: chain A residue  538 GLU
Chi-restraints excluded: chain A residue 1016 VAL
Chi-restraints excluded: chain L residue   24 LEU
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 150
   random chunks:
   chunk 98 optimal weight:   40.0000
   chunk 60 optimal weight:    3.9990
   chunk 138 optimal weight:    9.9990
   chunk 40 optimal weight:    3.9990
   chunk 63 optimal weight:    5.9990
   chunk 112 optimal weight:   20.0000
   chunk 103 optimal weight:   10.0000
   chunk 59 optimal weight:    1.9990
   chunk 141 optimal weight:   20.0000
   chunk 20 optimal weight:    2.9990
   chunk 5 optimal weight:    6.9990
   overall best weight:    3.7990

-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...
A  53 GLN
A 899 ASN
** A 983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
A1075 HIS
L  74 ASN
M  50 HIS
O 205 GLN

Total number of N/Q/H flips: 6

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4325 r_free = 0.4325 target = 0.142899 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 48)----------------|
| r_work = 0.3532 r_free = 0.3532 target = 0.093051 restraints weight = 37380.705|
|-----------------------------------------------------------------------------|
r_work (start): 0.3446 rms_B_bonded: 2.40
r_work: 0.3244 rms_B_bonded: 3.99 restraints_weight: 0.5000
r_work (final): 0.3244
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8063
moved from start:          0.2980

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.005   0.057  16441  Z= 0.245
  Angle     :  0.721  12.469  23529  Z= 0.386
  Chirality :  0.046   0.356   2870
  Planarity :  0.007   0.061   2018
  Dihedral  : 23.596 167.696   5573
  Min Nonbonded Distance : 2.341

Molprobity Statistics.
  All-atom Clashscore : 6.45
  Ramachandran Plot:
    Outliers :  0.08 %
    Allowed  :  4.24 %
    Favored  : 95.68 %
  Rotamer:
    Outliers :  2.05 %
    Allowed  :  9.31 %
    Favored  : 88.64 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 4.55 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they are not related in a simple way.
  whole: -0.86 (0.23), residues: 1227
  helix:  0.36 (0.21), residues: 580
  sheet: -1.14 (0.43), residues: 131
  loop : -1.44 (0.26), residues: 516

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.007   0.001   ARG O 208 
 TYR   0.015   0.002   TYR A 638 
 PHE   0.027   0.003   PHE A 331 
 TRP   0.015   0.002   TRP A 547 
 HIS   0.010   0.002   HIS A1013 



Details of bonding type rmsd/Z
  covalent geometry    : bond        0.00533 /  0.24 (16441)
  covalent geometry    : angle       0.72134 /  0.39 (23529)
  hydrogen bonds       : bond        0.07886 /  5.43 (  575)
  hydrogen bonds       : angle       4.72921 /  3.41 ( 1569)

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

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

  2454 Ramachandran restraints generated.
    1227 Oldfield, 0 Emsley, 1227 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2454 Ramachandran restraints generated.
    1227 Oldfield, 0 Emsley, 1227 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  100 residues out of total 1074 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 22
    poor density    : 78
  time to evaluate  : 0.395 
Fit side-chains
   revert: symmetry clash
REVERT: A   95 ASN cc_start: 0.8046 (t0) cc_final: 0.7561 (t0)
REVERT: A  139 LEU cc_start: 0.5752 (tp) cc_final: 0.5389 (mp)
REVERT: A  159 PHE cc_start: 0.7420 (m-80) cc_final: 0.6905 (m-80)
REVERT: A  372 MET cc_start: 0.0131 (tmm) cc_final: -0.0771 (tpp)
REVERT: A  756 ARG cc_start: 0.6760 (mtp-110) cc_final: 0.5953 (mpt-90)
REVERT: A 1017 LEU cc_start: 0.9363 (OUTLIER) cc_final: 0.9071 (mp)
REVERT: L   32 ARG cc_start: 0.6170 (mtp180) cc_final: 0.5588 (ttt-90)
REVERT: L   74 ASN cc_start: 0.6592 (OUTLIER) cc_final: 0.6331 (t0)
REVERT: L   86 LEU cc_start: 0.7161 (mt) cc_final: 0.6862 (tp)
REVERT: M  100 ARG cc_start: 0.4543 (ttm110) cc_final: 0.4314 (mtm110)
REVERT: M  117 LYS cc_start: 0.6564 (mttt) cc_final: 0.6263 (mtpt)
REVERT: O   96 ARG cc_start: 0.7616 (mmm-85) cc_final: 0.7297 (mmm-85)
REVERT: O  169 GLU cc_start: 0.7029 (pm20) cc_final: 0.6728 (pm20)
REVERT: O  170 LYS cc_start: 0.7925 (ptpt) cc_final: 0.7110 (tppt)
REVERT: O  187 CYS cc_start: 0.7994 (p) cc_final: 0.7745 (p)
  outliers start: 22
  outliers final: 17
  residues processed: 90
  average time/residue: 0.1406
  time to fit residues: 18.5775
Evaluate side-chains
  94 residues out of total 1074 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 75
  time to evaluate  : 0.334 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   31 LEU
Chi-restraints excluded: chain A residue   38 LEU
Chi-restraints excluded: chain A residue   56 VAL
Chi-restraints excluded: chain A residue   85 LEU
Chi-restraints excluded: chain A residue  327 GLU
Chi-restraints excluded: chain A residue  411 THR
Chi-restraints excluded: chain A residue  538 GLU
Chi-restraints excluded: chain A residue  593 LEU
Chi-restraints excluded: chain A residue  729 ILE
Chi-restraints excluded: chain A residue  872 LEU
Chi-restraints excluded: chain A residue 1016 VAL
Chi-restraints excluded: chain A residue 1017 LEU
Chi-restraints excluded: chain L residue   24 LEU
Chi-restraints excluded: chain L residue   28 VAL
Chi-restraints excluded: chain L residue   34 LEU
Chi-restraints excluded: chain L residue   74 ASN
Chi-restraints excluded: chain O residue  174 PHE
Chi-restraints excluded: chain O residue  183 LEU
Chi-restraints excluded: chain O residue  205 GLN
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 150
   random chunks:
   chunk 33 optimal weight:    0.9990
   chunk 99 optimal weight:   40.0000
   chunk 117 optimal weight:    9.9990
   chunk 126 optimal weight:    6.9990
   chunk 5 optimal weight:    8.9990
   chunk 12 optimal weight:    4.9990
   chunk 39 optimal weight:    0.9980
   chunk 130 optimal weight:    5.9990
   chunk 10 optimal weight:    0.0770
   chunk 133 optimal weight:    0.7980
   chunk 149 optimal weight:   10.0000
   overall best weight:    1.5742

-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...
** A 983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
A1023 GLN
A1051 ASN
O 205 GLN

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4350 r_free = 0.4350 target = 0.144727 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 63)----------------|
| r_work = 0.3570 r_free = 0.3570 target = 0.094001 restraints weight = 37278.756|
|-----------------------------------------------------------------------------|
r_work (start): 0.3487 rms_B_bonded: 2.23
r_work: 0.3322 rms_B_bonded: 3.76 restraints_weight: 0.5000
r_work (final): 0.3322
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8007
moved from start:          0.3155

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.039  16441  Z= 0.130
  Angle     :  0.560   9.265  23529  Z= 0.308
  Chirality :  0.038   0.339   2870
  Planarity :  0.005   0.064   2018
  Dihedral  : 23.573 169.600   5573
  Min Nonbonded Distance : 2.357

Molprobity Statistics.
  All-atom Clashscore : 5.09
  Ramachandran Plot:
    Outliers :  0.16 %
    Allowed  :  3.59 %
    Favored  : 96.25 %
  Rotamer:
    Outliers :  1.96 %
    Allowed  :  9.78 %
    Favored  : 88.27 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 4.55 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they are not related in a simple way.
  whole: -0.41 (0.23), residues: 1227
  helix:  0.78 (0.21), residues: 583
  sheet: -0.93 (0.43), residues: 131
  loop : -1.28 (0.26), residues: 513

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.005   0.000   ARG L  82 
 TYR   0.010   0.001   TYR A 638 
 PHE   0.014   0.001   PHE A 331 
 TRP   0.015   0.001   TRP A 547 
 HIS   0.007   0.001   HIS O 190 



Details of bonding type rmsd/Z
  covalent geometry    : bond        0.00268 /  0.13 (16441)
  covalent geometry    : angle       0.56036 /  0.31 (23529)
  hydrogen bonds       : bond        0.05678 /  3.84 (  575)
  hydrogen bonds       : angle       4.26039 /  3.07 ( 1569)

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

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

  2454 Ramachandran restraints generated.
    1227 Oldfield, 0 Emsley, 1227 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2454 Ramachandran restraints generated.
    1227 Oldfield, 0 Emsley, 1227 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  104 residues out of total 1074 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 21
    poor density    : 83
  time to evaluate  : 0.468 
Fit side-chains
   revert: symmetry clash
REVERT: A   95 ASN cc_start: 0.8180 (t0) cc_final: 0.7694 (t0)
REVERT: A  159 PHE cc_start: 0.7255 (m-80) cc_final: 0.6736 (m-80)
REVERT: A  372 MET cc_start: 0.0522 (tmm) cc_final: -0.0341 (tpp)
REVERT: A  756 ARG cc_start: 0.6691 (mtp-110) cc_final: 0.5952 (mpt-90)
REVERT: A 1017 LEU cc_start: 0.9303 (OUTLIER) cc_final: 0.8742 (mp)
REVERT: L   32 ARG cc_start: 0.6299 (mtp180) cc_final: 0.5628 (ttt-90)
REVERT: L   86 LEU cc_start: 0.7047 (mt) cc_final: 0.6761 (tp)
REVERT: M  100 ARG cc_start: 0.4735 (ttm110) cc_final: 0.4495 (mtm110)
REVERT: M  117 LYS cc_start: 0.6628 (mttt) cc_final: 0.6297 (mtpt)
REVERT: O   96 ARG cc_start: 0.7696 (mmm-85) cc_final: 0.7370 (mmm-85)
REVERT: O  168 GLU cc_start: 0.6514 (pt0) cc_final: 0.6150 (pt0)
REVERT: O  169 GLU cc_start: 0.7227 (pm20) cc_final: 0.6822 (pm20)
REVERT: O  170 LYS cc_start: 0.7971 (ptpt) cc_final: 0.7179 (tppt)
REVERT: O  187 CYS cc_start: 0.8241 (p) cc_final: 0.7731 (p)
REVERT: O  205 GLN cc_start: 0.7733 (mt0) cc_final: 0.7321 (pm20)
  outliers start: 21
  outliers final: 13
  residues processed: 95
  average time/residue: 0.1353
  time to fit residues: 19.2765
Evaluate side-chains
  94 residues out of total 1074 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 14
    poor density    : 80
  time to evaluate  : 0.482 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   31 LEU
Chi-restraints excluded: chain A residue   56 VAL
Chi-restraints excluded: chain A residue   85 LEU
Chi-restraints excluded: chain A residue  327 GLU
Chi-restraints excluded: chain A residue  354 LEU
Chi-restraints excluded: chain A residue  411 THR
Chi-restraints excluded: chain A residue  538 GLU
Chi-restraints excluded: chain A residue  593 LEU
Chi-restraints excluded: chain A residue  786 LEU
Chi-restraints excluded: chain A residue 1016 VAL
Chi-restraints excluded: chain A residue 1017 LEU
Chi-restraints excluded: chain L residue   24 LEU
Chi-restraints excluded: chain L residue   34 LEU
Chi-restraints excluded: chain O residue  174 PHE
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 150
   random chunks:
   chunk 9 optimal weight:    0.9980
   chunk 49 optimal weight:    4.9990
   chunk 29 optimal weight:    0.3980
   chunk 118 optimal weight:    9.9990
   chunk 76 optimal weight:    0.2980
   chunk 141 optimal weight:    5.9990
   chunk 6 optimal weight:   10.0000
   chunk 113 optimal weight:   20.0000
   chunk 95 optimal weight:   50.0000
   chunk 38 optimal weight:    1.9990
   chunk 140 optimal weight:   10.0000
   overall best weight:    1.7384

-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...
** A 983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
L  74 ASN
O 116 GLN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4349 r_free = 0.4349 target = 0.144591 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 38)----------------|
| r_work = 0.3592 r_free = 0.3592 target = 0.096116 restraints weight = 37298.783|
|-----------------------------------------------------------------------------|
r_work (start): 0.3509 rms_B_bonded: 2.38
r_work: 0.3307 rms_B_bonded: 3.94 restraints_weight: 0.5000
r_work (final): 0.3307
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8014
moved from start:          0.3452

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.028  16441  Z= 0.137
  Angle     :  0.554  10.764  23529  Z= 0.302
  Chirality :  0.038   0.291   2870
  Planarity :  0.005   0.066   2018
  Dihedral  : 23.509 170.165   5573
  Min Nonbonded Distance : 2.179

Molprobity Statistics.
  All-atom Clashscore : 5.89
  Ramachandran Plot:
    Outliers :  0.16 %
    Allowed  :  3.67 %
    Favored  : 96.17 %
  Rotamer:
    Outliers :  2.70 %
    Allowed  :  9.96 %
    Favored  : 87.34 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 4.55 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they are not related in a simple way.
  whole: -0.12 (0.24), residues: 1227
  helix:  0.94 (0.21), residues: 586
  sheet: -0.81 (0.45), residues: 129
  loop : -1.03 (0.27), residues: 512

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.009   0.000   ARG L  82 
 TYR   0.014   0.001   TYR A 894 
 PHE   0.019   0.002   PHE A 883 
 TRP   0.013   0.001   TRP A 547 
 HIS   0.007   0.001   HIS A1013 



Details of bonding type rmsd/Z
  covalent geometry    : bond        0.00286 /  0.14 (16441)
  covalent geometry    : angle       0.55358 /  0.30 (23529)
  hydrogen bonds       : bond        0.05481 /  3.75 (  575)
  hydrogen bonds       : angle       4.13220 /  2.98 ( 1569)

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

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

  2454 Ramachandran restraints generated.
    1227 Oldfield, 0 Emsley, 1227 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2454 Ramachandran restraints generated.
    1227 Oldfield, 0 Emsley, 1227 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  111 residues out of total 1074 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 29
    poor density    : 82
  time to evaluate  : 0.427 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   95 ASN cc_start: 0.8168 (t0) cc_final: 0.7706 (t0)
REVERT: A  159 PHE cc_start: 0.7216 (m-80) cc_final: 0.6746 (m-80)
REVERT: A  756 ARG cc_start: 0.6760 (mtp-110) cc_final: 0.6139 (mpt-90)
REVERT: A 1017 LEU cc_start: 0.9304 (OUTLIER) cc_final: 0.8796 (mp)
REVERT: L   32 ARG cc_start: 0.5942 (mtp180) cc_final: 0.5337 (ttt-90)
REVERT: L   86 LEU cc_start: 0.7086 (mt) cc_final: 0.6792 (tp)
REVERT: M  100 ARG cc_start: 0.4701 (ttm110) cc_final: 0.4477 (mtm110)
REVERT: M  117 LYS cc_start: 0.6584 (mttt) cc_final: 0.6347 (mtpt)
REVERT: O   96 ARG cc_start: 0.7754 (mmm-85) cc_final: 0.7411 (mmm-85)
REVERT: O  168 GLU cc_start: 0.6729 (pt0) cc_final: 0.6407 (pt0)
REVERT: O  169 GLU cc_start: 0.7173 (pm20) cc_final: 0.6786 (pm20)
REVERT: O  170 LYS cc_start: 0.7940 (ptpt) cc_final: 0.7128 (tppt)
REVERT: O  187 CYS cc_start: 0.8250 (p) cc_final: 0.7991 (p)
  outliers start: 29
  outliers final: 22
  residues processed: 102
  average time/residue: 0.1321
  time to fit residues: 20.2202
Evaluate side-chains
  102 residues out of total 1074 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 23
    poor density    : 79
  time to evaluate  : 0.429 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   31 LEU
Chi-restraints excluded: chain A residue   38 LEU
Chi-restraints excluded: chain A residue   56 VAL
Chi-restraints excluded: chain A residue   85 LEU
Chi-restraints excluded: chain A residue  327 GLU
Chi-restraints excluded: chain A residue  354 LEU
Chi-restraints excluded: chain A residue  411 THR
Chi-restraints excluded: chain A residue  593 LEU
Chi-restraints excluded: chain A residue  729 ILE
Chi-restraints excluded: chain A residue  786 LEU
Chi-restraints excluded: chain A residue  866 LEU
Chi-restraints excluded: chain A residue  891 VAL
Chi-restraints excluded: chain A residue 1016 VAL
Chi-restraints excluded: chain A residue 1017 LEU
Chi-restraints excluded: chain A residue 1079 LEU
Chi-restraints excluded: chain A residue 1107 LEU
Chi-restraints excluded: chain A residue 1111 THR
Chi-restraints excluded: chain A residue 1123 LEU
Chi-restraints excluded: chain L residue   34 LEU
Chi-restraints excluded: chain M residue   45 VAL
Chi-restraints excluded: chain O residue  150 THR
Chi-restraints excluded: chain O residue  174 PHE
Chi-restraints excluded: chain O residue  183 LEU
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 150
   random chunks:
   chunk 11 optimal weight:    5.9990
   chunk 147 optimal weight:    2.9990
   chunk 8 optimal weight:    0.9990
   chunk 65 optimal weight:    0.3980
   chunk 131 optimal weight:    1.9990
   chunk 95 optimal weight:   50.0000
   chunk 9 optimal weight:    0.8980
   chunk 113 optimal weight:   20.0000
   chunk 143 optimal weight:    4.9990
   chunk 62 optimal weight:    0.9990
   chunk 54 optimal weight:    0.9980
   overall best weight:    0.8584

-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...
** A 983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
L  74 ASN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4365 r_free = 0.4365 target = 0.145831 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 61)----------------|
| r_work = 0.3605 r_free = 0.3605 target = 0.095829 restraints weight = 36977.461|
|-----------------------------------------------------------------------------|
r_work (start): 0.3522 rms_B_bonded: 2.22
r_work: 0.3356 rms_B_bonded: 3.75 restraints_weight: 0.5000
r_work (final): 0.3356
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7967
moved from start:          0.3598

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.045  16441  Z= 0.106
  Angle     :  0.515  10.777  23529  Z= 0.282
  Chirality :  0.036   0.296   2870
  Planarity :  0.004   0.065   2018
  Dihedral  : 23.473 171.234   5573
  Min Nonbonded Distance : 2.217

Molprobity Statistics.
  All-atom Clashscore : 5.68
  Ramachandran Plot:
    Outliers :  0.16 %
    Allowed  :  3.18 %
    Favored  : 96.66 %
  Rotamer:
    Outliers :  1.77 %
    Allowed  : 11.36 %
    Favored  : 86.87 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 4.55 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they are not related in a simple way.
  whole:  0.13 (0.24), residues: 1227
  helix:  1.19 (0.22), residues: 588
  sheet: -0.70 (0.45), residues: 131
  loop : -0.96 (0.27), residues: 508

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.007   0.000   ARG L  82 
 TYR   0.016   0.001   TYR A 894 
 PHE   0.013   0.001   PHE A 331 
 TRP   0.013   0.001   TRP A 547 
 HIS   0.003   0.001   HIS A 983 



Details of bonding type rmsd/Z
  covalent geometry    : bond        0.00207 /  0.11 (16441)
  covalent geometry    : angle       0.51457 /  0.28 (23529)
  hydrogen bonds       : bond        0.04648 /  3.14 (  575)
  hydrogen bonds       : angle       3.91240 /  2.82 ( 1569)

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

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

  2454 Ramachandran restraints generated.
    1227 Oldfield, 0 Emsley, 1227 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2454 Ramachandran restraints generated.
    1227 Oldfield, 0 Emsley, 1227 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  104 residues out of total 1074 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 19
    poor density    : 85
  time to evaluate  : 0.560 
Fit side-chains
   revert: symmetry clash
REVERT: A   95 ASN cc_start: 0.8099 (t0) cc_final: 0.7640 (t0)
REVERT: A  139 LEU cc_start: 0.5897 (tp) cc_final: 0.5689 (mp)
REVERT: A  159 PHE cc_start: 0.7272 (m-80) cc_final: 0.6816 (m-80)
REVERT: A  866 LEU cc_start: 0.8560 (OUTLIER) cc_final: 0.8241 (tp)
REVERT: A 1017 LEU cc_start: 0.9232 (OUTLIER) cc_final: 0.8625 (mp)
REVERT: L   32 ARG cc_start: 0.5929 (mtp180) cc_final: 0.5340 (ttt-90)
REVERT: L   86 LEU cc_start: 0.7045 (mt) cc_final: 0.6760 (tp)
REVERT: M  117 LYS cc_start: 0.6708 (mttt) cc_final: 0.6506 (mtmm)
REVERT: O  168 GLU cc_start: 0.6768 (pt0) cc_final: 0.6474 (pt0)
REVERT: O  169 GLU cc_start: 0.7218 (pm20) cc_final: 0.6817 (pm20)
REVERT: O  170 LYS cc_start: 0.7937 (ptpt) cc_final: 0.7155 (tppt)
REVERT: O  187 CYS cc_start: 0.8327 (p) cc_final: 0.8064 (p)
  outliers start: 19
  outliers final: 14
  residues processed: 98
  average time/residue: 0.1576
  time to fit residues: 22.2615
Evaluate side-chains
  94 residues out of total 1074 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 16
    poor density    : 78
  time to evaluate  : 0.531 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   31 LEU
Chi-restraints excluded: chain A residue   56 VAL
Chi-restraints excluded: chain A residue  327 GLU
Chi-restraints excluded: chain A residue  354 LEU
Chi-restraints excluded: chain A residue  411 THR
Chi-restraints excluded: chain A residue  593 LEU
Chi-restraints excluded: chain A residue  719 THR
Chi-restraints excluded: chain A residue  729 ILE
Chi-restraints excluded: chain A residue  866 LEU
Chi-restraints excluded: chain A residue  891 VAL
Chi-restraints excluded: chain A residue 1016 VAL
Chi-restraints excluded: chain A residue 1017 LEU
Chi-restraints excluded: chain A residue 1111 THR
Chi-restraints excluded: chain L residue   28 VAL
Chi-restraints excluded: chain O residue  150 THR
Chi-restraints excluded: chain O residue  174 PHE
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 150
   random chunks:
   chunk 119 optimal weight:   50.0000
   chunk 73 optimal weight:    0.0170
   chunk 70 optimal weight:    1.9990
   chunk 27 optimal weight:    3.9990
   chunk 9 optimal weight:    9.9990
   chunk 74 optimal weight:    3.9990
   chunk 96 optimal weight:   50.0000
   chunk 15 optimal weight:    2.9990
   chunk 40 optimal weight:    2.9990
   chunk 113 optimal weight:   20.0000
   chunk 33 optimal weight:    5.9990
   overall best weight:    2.4026

-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...
A  40 GLN
** A 983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
L  74 ASN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4333 r_free = 0.4333 target = 0.143477 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 36)----------------|
| r_work = 0.3575 r_free = 0.3575 target = 0.095132 restraints weight = 37229.935|
|-----------------------------------------------------------------------------|
r_work (start): 0.3504 rms_B_bonded: 2.34
r_work: 0.3298 rms_B_bonded: 3.80 restraints_weight: 0.5000
r_work (final): 0.3298
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8007
moved from start:          0.3767

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.032  16441  Z= 0.163
  Angle     :  0.581  11.115  23529  Z= 0.312
  Chirality :  0.038   0.296   2870
  Planarity :  0.005   0.064   2018
  Dihedral  : 23.459 168.393   5573
  Min Nonbonded Distance : 2.217

Molprobity Statistics.
  All-atom Clashscore : 6.41
  Ramachandran Plot:
    Outliers :  0.16 %
    Allowed  :  4.32 %
    Favored  : 95.52 %
  Rotamer:
    Outliers :  1.96 %
    Allowed  : 11.82 %
    Favored  : 86.22 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 4.55 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they are not related in a simple way.
  whole: -0.02 (0.24), residues: 1227
  helix:  0.95 (0.21), residues: 592
  sheet: -0.63 (0.45), residues: 129
  loop : -0.95 (0.27), residues: 506

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.009   0.000   ARG M 100 
 TYR   0.011   0.002   TYR A 176 
 PHE   0.019   0.002   PHE A 331 
 TRP   0.010   0.001   TRP A 547 
 HIS   0.007   0.001   HIS A1013 



Details of bonding type rmsd/Z
  covalent geometry    : bond        0.00353 /  0.16 (16441)
  covalent geometry    : angle       0.58132 /  0.31 (23529)
  hydrogen bonds       : bond        0.05914 /  4.04 (  575)
  hydrogen bonds       : angle       4.16584 /  3.00 ( 1569)

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

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

  2454 Ramachandran restraints generated.
    1227 Oldfield, 0 Emsley, 1227 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2454 Ramachandran restraints generated.
    1227 Oldfield, 0 Emsley, 1227 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  99 residues out of total 1074 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 21
    poor density    : 78
  time to evaluate  : 0.460 
Fit side-chains
   revert: symmetry clash
REVERT: A   95 ASN cc_start: 0.8184 (t0) cc_final: 0.7733 (t0)
REVERT: A  159 PHE cc_start: 0.7213 (m-80) cc_final: 0.6778 (m-80)
REVERT: A 1017 LEU cc_start: 0.9322 (OUTLIER) cc_final: 0.8951 (mp)
REVERT: L   32 ARG cc_start: 0.5909 (mtp180) cc_final: 0.5274 (ttt-90)
REVERT: L   86 LEU cc_start: 0.7072 (mt) cc_final: 0.6776 (tp)
REVERT: M  117 LYS cc_start: 0.6609 (mttt) cc_final: 0.6359 (mtmm)
REVERT: O  169 GLU cc_start: 0.7188 (pm20) cc_final: 0.6806 (pm20)
REVERT: O  170 LYS cc_start: 0.7940 (ptpt) cc_final: 0.7262 (tppt)
REVERT: O  187 CYS cc_start: 0.8263 (p) cc_final: 0.8038 (p)
  outliers start: 21
  outliers final: 17
  residues processed: 92
  average time/residue: 0.1445
  time to fit residues: 19.5570
Evaluate side-chains
  95 residues out of total 1074 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 18
    poor density    : 77
  time to evaluate  : 0.452 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   31 LEU
Chi-restraints excluded: chain A residue   56 VAL
Chi-restraints excluded: chain A residue  327 GLU
Chi-restraints excluded: chain A residue  354 LEU
Chi-restraints excluded: chain A residue  411 THR
Chi-restraints excluded: chain A residue  593 LEU
Chi-restraints excluded: chain A residue  729 ILE
Chi-restraints excluded: chain A residue  786 LEU
Chi-restraints excluded: chain A residue  866 LEU
Chi-restraints excluded: chain A residue  891 VAL
Chi-restraints excluded: chain A residue 1016 VAL
Chi-restraints excluded: chain A residue 1017 LEU
Chi-restraints excluded: chain A residue 1079 LEU
Chi-restraints excluded: chain A residue 1107 LEU
Chi-restraints excluded: chain A residue 1111 THR
Chi-restraints excluded: chain L residue   28 VAL
Chi-restraints excluded: chain O residue  154 ARG
Chi-restraints excluded: chain O residue  174 PHE
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 150
   random chunks:
   chunk 67 optimal weight:    2.9990
   chunk 1 optimal weight:    8.9990
   chunk 27 optimal weight:    0.9990
   chunk 53 optimal weight:    0.8980
   chunk 62 optimal weight:    0.7980
   chunk 89 optimal weight:    1.9990
   chunk 48 optimal weight:    0.8980
   chunk 4 optimal weight:   10.0000
   chunk 42 optimal weight:    0.7980
   chunk 40 optimal weight:    1.9990
   chunk 90 optimal weight:    1.9990
   overall best weight:    0.8782

-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...
** A 983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
L  74 ASN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4358 r_free = 0.4358 target = 0.145308 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 69)----------------|
| r_work = 0.3591 r_free = 0.3591 target = 0.095039 restraints weight = 37399.079|
|-----------------------------------------------------------------------------|
r_work (start): 0.3518 rms_B_bonded: 2.22
r_work: 0.3353 rms_B_bonded: 3.75 restraints_weight: 0.5000
r_work (final): 0.3353
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7967
moved from start:          0.3896

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.030  16441  Z= 0.106
  Angle     :  0.514  10.934  23529  Z= 0.280
  Chirality :  0.035   0.294   2870
  Planarity :  0.005   0.064   2018
  Dihedral  : 23.445 170.976   5573
  Min Nonbonded Distance : 2.208

Molprobity Statistics.
  All-atom Clashscore : 6.10
  Ramachandran Plot:
    Outliers :  0.16 %
    Allowed  :  3.34 %
    Favored  : 96.50 %
  Rotamer:
    Outliers :  1.68 %
    Allowed  : 12.38 %
    Favored  : 85.94 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 4.55 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they are not related in a simple way.
  whole:  0.27 (0.24), residues: 1227
  helix:  1.22 (0.21), residues: 591
  sheet: -0.56 (0.45), residues: 131
  loop : -0.82 (0.27), residues: 505

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.012   0.000   ARG M 100 
 TYR   0.014   0.001   TYR O 235 
 PHE   0.012   0.001   PHE A 331 
 TRP   0.012   0.001   TRP A 547 
 HIS   0.006   0.001   HIS O 190 



Details of bonding type rmsd/Z
  covalent geometry    : bond        0.00210 /  0.11 (16441)
  covalent geometry    : angle       0.51377 /  0.28 (23529)
  hydrogen bonds       : bond        0.04581 /  3.08 (  575)
  hydrogen bonds       : angle       3.88683 /  2.79 ( 1569)

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

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

  2454 Ramachandran restraints generated.
    1227 Oldfield, 0 Emsley, 1227 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2454 Ramachandran restraints generated.
    1227 Oldfield, 0 Emsley, 1227 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  99 residues out of total 1074 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 18
    poor density    : 81
  time to evaluate  : 0.454 
Fit side-chains
   revert: symmetry clash
REVERT: A   95 ASN cc_start: 0.8098 (t0) cc_final: 0.7635 (t0)
REVERT: A  159 PHE cc_start: 0.7226 (m-80) cc_final: 0.6792 (m-80)
REVERT: A  866 LEU cc_start: 0.8557 (OUTLIER) cc_final: 0.8201 (tp)
REVERT: A  970 MET cc_start: 0.8302 (ttm) cc_final: 0.7853 (ttt)
REVERT: A 1017 LEU cc_start: 0.9253 (OUTLIER) cc_final: 0.8832 (mp)
REVERT: L   32 ARG cc_start: 0.5928 (mtp180) cc_final: 0.5284 (ttt-90)
REVERT: L   64 LEU cc_start: 0.5343 (tp) cc_final: 0.5064 (mt)
REVERT: L   86 LEU cc_start: 0.7026 (mt) cc_final: 0.6734 (tp)
REVERT: M  117 LYS cc_start: 0.6613 (mttt) cc_final: 0.6373 (mtmm)
REVERT: O  169 GLU cc_start: 0.7274 (pm20) cc_final: 0.6680 (pm20)
REVERT: O  170 LYS cc_start: 0.7975 (ptpt) cc_final: 0.7150 (tppt)
REVERT: O  190 HIS cc_start: 0.7176 (m90) cc_final: 0.6469 (m90)
REVERT: O  205 GLN cc_start: 0.7833 (mt0) cc_final: 0.7357 (pm20)
  outliers start: 18
  outliers final: 13
  residues processed: 94
  average time/residue: 0.1293
  time to fit residues: 18.4656
Evaluate side-chains
  94 residues out of total 1074 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 15
    poor density    : 79
  time to evaluate  : 0.489 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   31 LEU
Chi-restraints excluded: chain A residue   56 VAL
Chi-restraints excluded: chain A residue  327 GLU
Chi-restraints excluded: chain A residue  354 LEU
Chi-restraints excluded: chain A residue  411 THR
Chi-restraints excluded: chain A residue  593 LEU
Chi-restraints excluded: chain A residue  719 THR
Chi-restraints excluded: chain A residue  729 ILE
Chi-restraints excluded: chain A residue  866 LEU
Chi-restraints excluded: chain A residue  891 VAL
Chi-restraints excluded: chain A residue 1017 LEU
Chi-restraints excluded: chain A residue 1111 THR
Chi-restraints excluded: chain L residue   74 ASN
Chi-restraints excluded: chain O residue  154 ARG
Chi-restraints excluded: chain O residue  174 PHE
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 150
   random chunks:
   chunk 71 optimal weight:    4.9990
   chunk 4 optimal weight:    6.9990
   chunk 42 optimal weight:    0.9980
   chunk 114 optimal weight:   30.0000
   chunk 135 optimal weight:    9.9990
   chunk 27 optimal weight:    1.9990
   chunk 106 optimal weight:   40.0000
   chunk 73 optimal weight:    0.0170
   chunk 11 optimal weight:    6.9990
   chunk 87 optimal weight:    3.9990
   chunk 76 optimal weight:    0.8980
   overall best weight:    1.5822

-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...
** A 983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 0

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4356 r_free = 0.4356 target = 0.145089 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 75)----------------|
| r_work = 0.3586 r_free = 0.3586 target = 0.094898 restraints weight = 37340.504|
|-----------------------------------------------------------------------------|
r_work (start): 0.3506 rms_B_bonded: 2.18
r_work: 0.3341 rms_B_bonded: 3.73 restraints_weight: 0.5000
r_work (final): 0.3341
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7985
moved from start:          0.3949

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.044  16441  Z= 0.128
  Angle     :  0.531  11.184  23529  Z= 0.287
  Chirality :  0.036   0.292   2870
  Planarity :  0.005   0.063   2018
  Dihedral  : 23.413 170.002   5573
  Min Nonbonded Distance : 2.329

Molprobity Statistics.
  All-atom Clashscore : 6.13
  Ramachandran Plot:
    Outliers :  0.16 %
    Allowed  :  4.16 %
    Favored  : 95.68 %
  Rotamer:
    Outliers :  1.49 %
    Allowed  : 12.48 %
    Favored  : 86.03 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 4.55 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they are not related in a simple way.
  whole:  0.21 (0.24), residues: 1227
  helix:  1.17 (0.21), residues: 600
  sheet: -0.54 (0.45), residues: 131
  loop : -0.91 (0.27), residues: 496

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.012   0.000   ARG M 100 
 TYR   0.024   0.001   TYR O 235 
 PHE   0.015   0.001   PHE A 331 
 TRP   0.011   0.001   TRP A 547 
 HIS   0.004   0.001   HIS A1013 



Details of bonding type rmsd/Z
  covalent geometry    : bond        0.00271 /  0.13 (16441)
  covalent geometry    : angle       0.53103 /  0.29 (23529)
  hydrogen bonds       : bond        0.04923 /  3.34 (  575)
  hydrogen bonds       : angle       3.93348 /  2.83 ( 1569)

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

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

  2454 Ramachandran restraints generated.
    1227 Oldfield, 0 Emsley, 1227 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2454 Ramachandran restraints generated.
    1227 Oldfield, 0 Emsley, 1227 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  94 residues out of total 1074 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 16
    poor density    : 78
  time to evaluate  : 0.459 
Fit side-chains
   revert: symmetry clash
REVERT: A   95 ASN cc_start: 0.8102 (t0) cc_final: 0.7639 (t0)
REVERT: A  159 PHE cc_start: 0.7235 (m-80) cc_final: 0.6878 (m-80)
REVERT: A  866 LEU cc_start: 0.8585 (OUTLIER) cc_final: 0.8197 (tp)
REVERT: A 1017 LEU cc_start: 0.9278 (OUTLIER) cc_final: 0.8864 (mp)
REVERT: L   32 ARG cc_start: 0.5930 (mtp180) cc_final: 0.5277 (ttt-90)
REVERT: L   64 LEU cc_start: 0.5347 (tp) cc_final: 0.5074 (mt)
REVERT: L   86 LEU cc_start: 0.6971 (mt) cc_final: 0.6674 (tp)
REVERT: M  117 LYS cc_start: 0.6655 (mttt) cc_final: 0.6409 (mtmm)
REVERT: O  170 LYS cc_start: 0.7973 (ptpt) cc_final: 0.7132 (tppt)
  outliers start: 16
  outliers final: 14
  residues processed: 88
  average time/residue: 0.1333
  time to fit residues: 17.6970
Evaluate side-chains
  93 residues out of total 1074 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 16
    poor density    : 77
  time to evaluate  : 0.511 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue   31 LEU
Chi-restraints excluded: chain A residue   56 VAL
Chi-restraints excluded: chain A residue  327 GLU
Chi-restraints excluded: chain A residue  354 LEU
Chi-restraints excluded: chain A residue  411 THR
Chi-restraints excluded: chain A residue  538 GLU
Chi-restraints excluded: chain A residue  593 LEU
Chi-restraints excluded: chain A residue  729 ILE
Chi-restraints excluded: chain A residue  866 LEU
Chi-restraints excluded: chain A residue  891 VAL
Chi-restraints excluded: chain A residue 1016 VAL
Chi-restraints excluded: chain A residue 1017 LEU
Chi-restraints excluded: chain A residue 1111 THR
Chi-restraints excluded: chain L residue   28 VAL
Chi-restraints excluded: chain O residue  154 ARG
Chi-restraints excluded: chain O residue  174 PHE
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 150
   random chunks:
   chunk 81 optimal weight:    0.5980
   chunk 56 optimal weight:    3.9990
   chunk 10 optimal weight:    9.9990
   chunk 121 optimal weight:    3.9990
   chunk 32 optimal weight:    4.9990
   chunk 22 optimal weight:    0.0010
   chunk 86 optimal weight:    4.9990
   chunk 28 optimal weight:    0.8980
   chunk 4 optimal weight:   10.0000
   chunk 87 optimal weight:    0.9980
   chunk 68 optimal weight:    7.9990
   overall best weight:    1.2988

-------------------------------------------------------------------------------
NQH flips
*********
Analyzing N/Q/H residues for possible flip corrections...
** A 983 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
O 205 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4354 r_free = 0.4354 target = 0.145070 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 69)----------------|
| r_work = 0.3582 r_free = 0.3582 target = 0.094747 restraints weight = 37101.598|
|-----------------------------------------------------------------------------|
r_work (start): 0.3511 rms_B_bonded: 2.22
r_work: 0.3347 rms_B_bonded: 3.76 restraints_weight: 0.5000
r_work (final): 0.3347
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7973
moved from start:          0.4098

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.033  16441  Z= 0.116
  Angle     :  0.519  11.218  23529  Z= 0.281
  Chirality :  0.035   0.293   2870
  Planarity :  0.005   0.064   2018
  Dihedral  : 23.377 170.061   5573
  Min Nonbonded Distance : 2.362

Molprobity Statistics.
  All-atom Clashscore : 5.99
  Ramachandran Plot:
    Outliers :  0.16 %
    Allowed  :  3.83 %
    Favored  : 96.01 %
  Rotamer:
    Outliers :  1.49 %
    Allowed  : 12.57 %
    Favored  : 85.94 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 4.55 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they are not related in a simple way.
  whole:  0.31 (0.24), residues: 1227
  helix:  1.25 (0.21), residues: 599
  sheet: -0.46 (0.45), residues: 131
  loop : -0.86 (0.27), residues: 497

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.011   0.000   ARG L  82 
 TYR   0.008   0.001   TYR A 894 
 PHE   0.013   0.001   PHE A 331 
 TRP   0.012   0.001   TRP A 547 
 HIS   0.007   0.001   HIS O 190 



Details of bonding type rmsd/Z
  covalent geometry    : bond        0.00237 /  0.12 (16441)
  covalent geometry    : angle       0.51902 /  0.28 (23529)
  hydrogen bonds       : bond        0.04706 /  3.17 (  575)
  hydrogen bonds       : angle       3.85545 /  2.76 ( 1569)
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 4863.70 seconds
wall clock time: 83 minutes 40.81 seconds (5020.81 seconds total)