Starting phenix.real_space_refine
on Wed Sep 25 07:08:14 2024 by dcliebschner
===============================================================================

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

  Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9f6k_50227/09_2024/9f6k_50227.cif
  Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9f6k_50227/09_2024/9f6k_50227.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=4.2
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9f6k_50227/09_2024/9f6k_50227.map"
    default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9f6k_50227/09_2024/9f6k_50227.map"
    model {
      file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9f6k_50227/09_2024/9f6k_50227.cif"
    }
    default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9f6k_50227/09_2024/9f6k_50227.cif"
  }
  resolution = 4.2
  write_initial_geo_file = False
  refinement {
    macro_cycles = 10
  }
  qi {
    qm_restraints {
      package {
        program = *test
      }
    }
  }


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

Validating inputs
Origin is already at (0, 0, 0), no shifts will be applied
-------------------------------------------------------------------------------
Processing inputs
*****************
Set random seed
  Set to: 0
Set model cs if undefined
Decide on map wrapping
  Map wrapping is set to: False
Normalize map: mean=0, sd=1
  Input map: mean=   0.005 sd=   0.120
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: 6
    Type Number    sf(0)   Gaussians
     Fe      4      7.16       5
     P      26      5.49       5
     S      53      5.16       5
     C    6066      2.51       5
     N    1647      2.21       5
     O    1841      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 3 residue(s): 0.03s

  Monomer Library directory:
    "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib"
  Total number of atoms: 9637
  Number of models: 1
  Model: ""
    Number of chains: 4
    Chain: "A"
      Number of atoms: 9098
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 1118, 9098
          Classifications: {'peptide': 1118}
          Link IDs: {'PCIS': 1, 'PTRANS': 57, 'TRANS': 1059}
          Chain breaks: 1
    Chain: "P"
      Number of atoms: 285
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 14, 285
          Classifications: {'DNA': 14}
          Link IDs: {'rna3p': 13}
    Chain: "T"
      Number of atoms: 246
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 12, 246
          Classifications: {'DNA': 12}
          Link IDs: {'rna3p': 11}
    Chain: "A"
      Number of atoms: 8
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 1, 8
          Unusual residues: {'SF4': 1}
          Classifications: {'undetermined': 1}

List of CYS excluded from plausible disulfide bonds:
  (reason: may participate in coordination)
  ATOM   4834  SG  CYS A 651      39.686  19.306  54.662  1.00106.69           S
  ATOM   4850  SG  CYS A 654      38.377  17.719  49.063  1.00110.12           S
  ATOM   4916  SG  CYS A 663      44.195  16.679  51.105  1.00102.11           S
  ATOM   5640  SG  CYS A 747      42.848  22.430  50.219  1.00 96.95           S

  Time building chain proxies: 5.50, per 1000 atoms: 0.57
  Number of scatterers: 9637
  At special positions: 0
  Unit cell: (106.58, 110.96, 110.96, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 6
    Type Number    sf(0)
     Fe      4     26.01
     S      53     16.00
     P      26     15.00
     O    1841      8.00
     N    1647      7.00
     C    6066      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: 2.60
  Conformation dependent library (CDL) restraints added in 1.1 seconds
  
  Dynamic metal coordination
    Iron sulfur cluster coordination
      pdb=" SF4 A1301 "
        pdb="FE3  SF4 A1301 " - pdb=" SG  CYS A 663 "
        pdb="FE4  SF4 A1301 " - pdb=" SG  CYS A 747 "
        pdb="FE2  SF4 A1301 " - pdb=" SG  CYS A 654 "
        pdb="FE1  SF4 A1301 " - pdb=" SG  CYS A 651 "
      Number of angles added : 12


  2228 Ramachandran restraints generated.
    1114 Oldfield, 0 Emsley, 1114 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  2136

  Finding SS restraints...
    Secondary structure from input PDB file:
      43 helices and 12 sheets defined
      49.4% alpha, 14.5% beta
      11 base pairs and 19 stacking pairs defined.
    Time for finding SS restraints: 3.26
  Creating SS restraints...
    Processing helix  chain 'A' and resid 27 through 48
    Processing helix  chain 'A' and resid 112 through 124
    Processing helix  chain 'A' and resid 143 through 147
      removed outlier: 3.501A  pdb=" N   VAL A 146 " --> pdb=" O   ASN A 143 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 159 through 181
      Proline residue:  A 172  - end of helix
    Processing helix  chain 'A' and resid 213 through 218
    Processing helix  chain 'A' and resid 227 through 237
      removed outlier: 3.651A  pdb=" N   LEU A 232 " --> pdb=" O   TYR A 228 " (cutoff:3.500A)
      removed outlier: 4.321A  pdb=" N   SER A 233 " --> pdb=" O   HIS A 229 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 339 through 355
    Processing helix  chain 'A' and resid 367 through 375
    Processing helix  chain 'A' and resid 376 through 380
    Processing helix  chain 'A' and resid 382 through 387
    Processing helix  chain 'A' and resid 407 through 415
    Processing helix  chain 'A' and resid 423 through 433
    Processing helix  chain 'A' and resid 440 through 451
      removed outlier: 4.134A  pdb=" N   CYS A 445 " --> pdb=" O   PRO A 441 " (cutoff:3.500A)
      removed outlier: 3.986A  pdb=" N   ARG A 446 " --> pdb=" O   GLU A 442 " (cutoff:3.500A)
      removed outlier: 4.773A  pdb=" N   THR A 449 " --> pdb=" O   CYS A 445 " (cutoff:3.500A)
      removed outlier: 4.013A  pdb=" N   GLU A 450 " --> pdb=" O   ARG A 446 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 451 through 460
      removed outlier: 3.623A  pdb=" N   LEU A 455 " --> pdb=" O   GLN A 451 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 460 through 473
      removed outlier: 3.683A  pdb=" N   VAL A 464 " --> pdb=" O   VAL A 460 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 473 through 483
      removed outlier: 4.039A  pdb=" N   PHE A 477 " --> pdb=" O   TYR A 473 " (cutoff:3.500A)
      removed outlier: 4.252A  pdb=" N   PHE A 479 " --> pdb=" O   HIS A 475 " (cutoff:3.500A)
      removed outlier: 3.562A  pdb=" N   ALA A 480 " --> pdb=" O   PRO A 476 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 488 through 495
      removed outlier: 3.532A  pdb=" N   LEU A 493 " --> pdb=" O   PRO A 489 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 496 through 512
      removed outlier: 3.584A  pdb=" N   LEU A 500 " --> pdb=" O   GLY A 496 " (cutoff:3.500A)
      removed outlier: 3.641A  pdb=" N   CYS A 501 " --> pdb=" O   SER A 497 " (cutoff:3.500A)
      removed outlier: 3.652A  pdb=" N   GLU A 502 " --> pdb=" O   GLY A 498 " (cutoff:3.500A)
      removed outlier: 4.528A  pdb=" N   VAL A 507 " --> pdb=" O   ALA A 503 " (cutoff:3.500A)
      removed outlier: 3.856A  pdb=" N   GLN A 508 " --> pdb=" O   LEU A 504 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 567 through 572
    Processing helix  chain 'A' and resid 573 through 586
      removed outlier: 3.682A  pdb=" N   GLU A 585 " --> pdb=" O   ALA A 581 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 589 through 593
    Processing helix  chain 'A' and resid 595 through 613
      removed outlier: 3.581A  pdb=" N   VAL A 599 " --> pdb=" O   ASN A 595 " (cutoff:3.500A)
      removed outlier: 3.505A  pdb=" N   CYS A 600 " --> pdb=" O   PHE A 596 " (cutoff:3.500A)
      removed outlier: 3.721A  pdb=" N   VAL A 613 " --> pdb=" O   SER A 609 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 629 through 639
      removed outlier: 3.644A  pdb=" N   ARG A 639 " --> pdb=" O   ILE A 635 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 648 through 653
    Processing helix  chain 'A' and resid 679 through 691
    Processing helix  chain 'A' and resid 711 through 731
      removed outlier: 4.335A  pdb=" N   LYS A 717 " --> pdb=" O   GLU A 713 " (cutoff:3.500A)
      removed outlier: 3.620A  pdb=" N   LYS A 729 " --> pdb=" O   ASP A 725 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 752 through 786
    Processing helix  chain 'A' and resid 787 through 819
      removed outlier: 4.166A  pdb=" N   TYR A 816 " --> pdb=" O   LEU A 812 " (cutoff:3.500A)
      removed outlier: 3.974A  pdb=" N   GLY A 817 " --> pdb=" O   ASN A 813 " (cutoff:3.500A)
      removed outlier: 4.620A  pdb=" N   VAL A 819 " --> pdb=" O   PHE A 815 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 828 through 854
      removed outlier: 4.044A  pdb=" N   ALA A 832 " --> pdb=" O   SER A 828 " (cutoff:3.500A)
      removed outlier: 3.828A  pdb=" N   VAL A 835 " --> pdb=" O   MET A 831 " (cutoff:3.500A)
      removed outlier: 4.191A  pdb=" N   GLN A 852 " --> pdb=" O   GLU A 848 " (cutoff:3.500A)
      removed outlier: 3.886A  pdb=" N   ILE A 853 " --> pdb=" O   LEU A 849 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 892 through 906
      removed outlier: 4.308A  pdb=" N   LYS A 902 " --> pdb=" O   ASN A 898 " (cutoff:3.500A)
      removed outlier: 3.607A  pdb=" N   GLU A 903 " --> pdb=" O   ILE A 899 " (cutoff:3.500A)
      removed outlier: 4.169A  pdb=" N   GLY A 904 " --> pdb=" O   MET A 900 " (cutoff:3.500A)
      removed outlier: 3.527A  pdb=" N   THR A 906 " --> pdb=" O   LYS A 902 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 979 through 993
      removed outlier: 3.673A  pdb=" N   LYS A 983 " --> pdb=" O   LEU A 979 " (cutoff:3.500A)
      removed outlier: 3.788A  pdb=" N   PHE A 990 " --> pdb=" O   GLN A 986 " (cutoff:3.500A)
      removed outlier: 4.075A  pdb=" N   GLU A 991 " --> pdb=" O   SER A 987 " (cutoff:3.500A)
      removed outlier: 3.814A  pdb=" N   ALA A 992 " --> pdb=" O   SER A 988 " (cutoff:3.500A)
      removed outlier: 3.825A  pdb=" N   PHE A 993 " --> pdb=" O   VAL A 989 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 998 through 1020
      removed outlier: 3.926A  pdb=" N   LYS A1008 " --> pdb=" O   GLY A1004 " (cutoff:3.500A)
      removed outlier: 3.648A  pdb=" N   VAL A1009 " --> pdb=" O   SER A1005 " (cutoff:3.500A)
      removed outlier: 5.293A  pdb=" N   TYR A1012 " --> pdb=" O   LYS A1008 " (cutoff:3.500A)
      removed outlier: 4.254A  pdb=" N   TRP A1013 " --> pdb=" O   VAL A1009 " (cutoff:3.500A)
      removed outlier: 3.920A  pdb=" N   LEU A1014 " --> pdb=" O   ALA A1010 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 1025 through 1033
      removed outlier: 4.077A  pdb=" N   LEU A1029 " --> pdb=" O   PRO A1025 " (cutoff:3.500A)
      removed outlier: 4.081A  pdb=" N   PHE A1030 " --> pdb=" O   ASP A1026 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 1042 through 1047
    Processing helix  chain 'A' and resid 1051 through 1062
      removed outlier: 3.722A  pdb=" N   ALA A1061 " --> pdb=" O   ALA A1057 " (cutoff:3.500A)
      removed outlier: 4.428A  pdb=" N   GLU A1062 " --> pdb=" O   LYS A1058 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 1066 through 1071
    Processing helix  chain 'A' and resid 1088 through 1092
      removed outlier: 3.572A  pdb=" N   ARG A1092 " --> pdb=" O   PRO A1088 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'A' and resid 1088 through 1092'
    Processing helix  chain 'A' and resid 1096 through 1101
      removed outlier: 4.242A  pdb=" N   GLN A1100 " --> pdb=" O   LEU A1096 " (cutoff:3.500A)
      removed outlier: 3.536A  pdb=" N   ALA A1101 " --> pdb=" O   ALA A1097 " (cutoff:3.500A)
      No H-bonds generated for 'chain 'A' and resid 1096 through 1101'
    Processing helix  chain 'A' and resid 1102 through 1114
      removed outlier: 3.848A  pdb=" N   LEU A1114 " --> pdb=" O   LEU A1110 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 1123 through 1128
    Processing helix  chain 'A' and resid 1129 through 1145
      removed outlier: 4.188A  pdb=" N   TYR A1133 " --> pdb=" O   ASP A1129 " (cutoff:3.500A)
      removed outlier: 3.576A  pdb=" N   ILE A1134 " --> pdb=" O   TRP A1130 " (cutoff:3.500A)
      removed outlier: 4.442A  pdb=" N   LYS A1143 " --> pdb=" O   SER A1139 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 1145 through 1152
    Processing helix  chain 'A' and resid 1164 through 1175
    Processing sheet with id=AA1, first strand: chain 'A' and resid 93 through 99
      removed outlier: 3.510A  pdb=" N   ASN A  65 " --> pdb=" O   TYR A  85 " (cutoff:3.500A)
      removed outlier: 7.109A  pdb=" N   ILE A  87 " --> pdb=" O   LEU A  63 " (cutoff:3.500A)
      removed outlier: 5.563A  pdb=" N   LEU A  63 " --> pdb=" O   ILE A  87 " (cutoff:3.500A)
    Processing sheet with id=AA2, first strand: chain 'A' and resid 130 through 136
      removed outlier: 3.525A  pdb=" N   LYS A 130 " --> pdb=" O   SER A 156 " (cutoff:3.500A)
    Processing sheet with id=AA3, first strand: chain 'A' and resid 332 through 334
      removed outlier: 6.332A  pdb=" N   LEU A 272 " --> pdb=" O   VAL A 360 " (cutoff:3.500A)
      removed outlier: 3.767A  pdb=" N   MET A 359 " --> pdb=" O   ILE A 403 " (cutoff:3.500A)
    Processing sheet with id=AA4, first strand: chain 'A' and resid 390 through 391
    Processing sheet with id=AA5, first strand: chain 'A' and resid 534 through 539
      removed outlier: 3.945A  pdb=" N   SER A 536 " --> pdb=" O   GLU A 674 " (cutoff:3.500A)
      removed outlier: 3.922A  pdb=" N   GLU A 674 " --> pdb=" O   SER A 536 " (cutoff:3.500A)
      removed outlier: 3.625A  pdb=" N   THR A 538 " --> pdb=" O   ARG A 672 " (cutoff:3.500A)
    Processing sheet with id=AA6, first strand: chain 'A' and resid 545 through 546
      removed outlier: 3.861A  pdb=" N   GLU A 545 " --> pdb=" O   LEU A 859 " (cutoff:3.500A)
      removed outlier: 3.649A  pdb=" N   LEU A 859 " --> pdb=" O   GLU A 545 " (cutoff:3.500A)
      removed outlier: 3.529A  pdb=" N   GLU A 858 " --> pdb=" O   TRP A 865 " (cutoff:3.500A)
    Processing sheet with id=AA7, first strand: chain 'A' and resid 550 through 553
      removed outlier: 3.678A  pdb=" N   ALA A 939 " --> pdb=" O   PHE A 959 " (cutoff:3.500A)
    Processing sheet with id=AA8, first strand: chain 'A' and resid 558 through 561
    Processing sheet with id=AA9, first strand: chain 'A' and resid 694 through 695
    Processing sheet with id=AB1, first strand: chain 'A' and resid 875 through 879
    Processing sheet with id=AB2, first strand: chain 'A' and resid 907 through 913
      removed outlier: 6.263A  pdb=" N   ASP A 908 " --> pdb=" O   GLU A 926 " (cutoff:3.500A)
      removed outlier: 7.356A  pdb=" N   GLU A 926 " --> pdb=" O   ASP A 908 " (cutoff:3.500A)
      removed outlier: 3.533A  pdb=" N   GLU A 912 " --> pdb=" O   VAL A 922 " (cutoff:3.500A)
    Processing sheet with id=AB3, first strand: chain 'A' and resid 1078 through 1080

    426 hydrogen bonds defined for protein.
    1200 hydrogen bond angles defined for protein.
    Restraints generated for nucleic acids:
      27 hydrogen bonds
      54 hydrogen bond angles
      0 basepair planarities
      11 basepair parallelities
      19 stacking parallelities
  Total time for adding SS restraints: 3.93

  Time building geometry restraints manager: 3.01 seconds

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

  Histogram of bond lengths:
        1.22 -     1.43: 4235
        1.43 -     1.64: 5593
        1.64 -     1.85: 78
        1.85 -     2.07: 0
        2.07 -     2.28: 12
  Bond restraints: 9918
  Sorted by residual:
  bond pdb=" CA  LYS A 355 "
       pdb=" CB  LYS A 355 "
    ideal  model  delta    sigma   weight residual
    1.522  1.533 -0.011 8.90e-03 1.26e+04 1.42e+00
  bond pdb=" C   LYS A 355 "
       pdb=" O   LYS A 355 "
    ideal  model  delta    sigma   weight residual
    1.233  1.238 -0.005 4.80e-03 4.34e+04 9.91e-01
  bond pdb=" C4'  DC P  25 "
       pdb=" O4'  DC P  25 "
    ideal  model  delta    sigma   weight residual
    1.450  1.430  0.020 2.00e-02 2.50e+03 9.60e-01
  bond pdb=" C1'  DC T  12 "
       pdb=" N1   DC T  12 "
    ideal  model  delta    sigma   weight residual
    1.490  1.517 -0.027 3.00e-02 1.11e+03 8.11e-01
  bond pdb=" C2'  DG P  20 "
       pdb=" C1'  DG P  20 "
    ideal  model  delta    sigma   weight residual
    1.525  1.508  0.017 2.00e-02 2.50e+03 7.46e-01
  ... (remaining 9913 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     0.99: 12133
        0.99 -     1.98: 1101
        1.98 -     2.97: 216
        2.97 -     3.97: 56
        3.97 -     4.96: 10
  Bond angle restraints: 13516
  Sorted by residual:
  angle pdb=" N   TYR A 473 "
        pdb=" CA  TYR A 473 "
        pdb=" C   TYR A 473 "
      ideal   model   delta    sigma   weight residual
     112.04  116.90   -4.86 1.44e+00 4.82e-01 1.14e+01
  angle pdb=" C4'  DA P  21 "
        pdb=" C3'  DA P  21 "
        pdb=" O3'  DA P  21 "
      ideal   model   delta    sigma   weight residual
     110.00  105.33    4.67 1.50e+00 4.44e-01 9.71e+00
  angle pdb=" O3'  DA P  21 "
        pdb=" C3'  DA P  21 "
        pdb=" C2'  DA P  21 "
      ideal   model   delta    sigma   weight residual
     111.50  115.86   -4.36 1.50e+00 4.44e-01 8.46e+00
  angle pdb=" N   ASN A 217 "
        pdb=" CA  ASN A 217 "
        pdb=" C   ASN A 217 "
      ideal   model   delta    sigma   weight residual
     111.82  114.94   -3.12 1.16e+00 7.43e-01 7.24e+00
  angle pdb=" O3'  DA P  29 "
        pdb=" C3'  DA P  29 "
        pdb=" C2'  DA P  29 "
      ideal   model   delta    sigma   weight residual
     111.50  115.40   -3.90 1.50e+00 4.44e-01 6.75e+00
  ... (remaining 13511 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    31.46: 5697
       31.46 -    62.93: 241
       62.93 -    94.39: 21
       94.39 -   125.86: 0
      125.86 -   157.32: 1
  Dihedral angle restraints: 5960
    sinusoidal: 2661
      harmonic: 3299
  Sorted by residual:
  dihedral pdb=" CA  PHE A 367 "
           pdb=" C   PHE A 367 "
           pdb=" N   ASP A 368 "
           pdb=" CA  ASP A 368 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00 -151.36  -28.64     0      5.00e+00 4.00e-02 3.28e+01
  dihedral pdb=" CA  GLU A 329 "
           pdb=" C   GLU A 329 "
           pdb=" N   GLY A 330 "
           pdb=" CA  GLY A 330 "
      ideal   model   delta  harmonic     sigma   weight residual
    -180.00 -153.21  -26.79     0      5.00e+00 4.00e-02 2.87e+01
  dihedral pdb=" CA  LEU A1114 "
           pdb=" C   LEU A1114 "
           pdb=" N   LYS A1115 "
           pdb=" CA  LYS A1115 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00 -153.37  -26.63     0      5.00e+00 4.00e-02 2.84e+01
  ... (remaining 5957 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.051: 1199
       0.051 -    0.101: 211
       0.101 -    0.152: 43
       0.152 -    0.202: 2
       0.202 -    0.253: 1
  Chirality restraints: 1456
  Sorted by residual:
  chirality pdb=" C3'  DA P  29 "
            pdb=" C4'  DA P  29 "
            pdb=" O3'  DA P  29 "
            pdb=" C2'  DA P  29 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.66   -2.41   -0.25 2.00e-01 2.50e+01 1.60e+00
  chirality pdb=" CA  PHE A 905 "
            pdb=" N   PHE A 905 "
            pdb=" C   PHE A 905 "
            pdb=" CB  PHE A 905 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.32    0.19 2.00e-01 2.50e+01 9.39e-01
  chirality pdb=" CA  PRO A1103 "
            pdb=" N   PRO A1103 "
            pdb=" C   PRO A1103 "
            pdb=" CB  PRO A1103 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.72    2.56    0.16 2.00e-01 2.50e+01 6.03e-01
  ... (remaining 1453 not shown)

  Planarity restraints: 1655
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CA  ARG A 847 "   -0.016 2.00e-02 2.50e+03   3.26e-02 1.06e+01
        pdb=" C   ARG A 847 "    0.056 2.00e-02 2.50e+03
        pdb=" O   ARG A 847 "   -0.021 2.00e-02 2.50e+03
        pdb=" N   GLU A 848 "   -0.019 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CA  ILE A 843 "   -0.015 2.00e-02 2.50e+03   3.04e-02 9.27e+00
        pdb=" C   ILE A 843 "    0.053 2.00e-02 2.50e+03
        pdb=" O   ILE A 843 "   -0.020 2.00e-02 2.50e+03
        pdb=" N   THR A 844 "   -0.018 2.00e-02 2.50e+03
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" CA  THR A 838 "    0.015 2.00e-02 2.50e+03   2.96e-02 8.76e+00
        pdb=" C   THR A 838 "   -0.051 2.00e-02 2.50e+03
        pdb=" O   THR A 838 "    0.019 2.00e-02 2.50e+03
        pdb=" N   GLY A 839 "    0.017 2.00e-02 2.50e+03
  ... (remaining 1652 not shown)

  Histogram of nonbonded interaction distances:
        2.30 -     2.82: 2743
        2.82 -     3.34: 9460
        3.34 -     3.86: 14779
        3.86 -     4.38: 16470
        4.38 -     4.90: 27822
  Nonbonded interactions: 71274
  Sorted by model distance:
  nonbonded pdb=" OG  SER A 549 "
            pdb=" O   LEU A 942 "
     model   vdw
     2.304 3.040
  nonbonded pdb=" OD2 ASP A 287 "
            pdb=" OG1 THR A 290 "
     model   vdw
     2.310 3.040
  nonbonded pdb=" OH  TYR A 105 "
            pdb=" NH2 ARG A 154 "
     model   vdw
     2.330 3.120
  nonbonded pdb=" OE2 GLU A 991 "
            pdb=" NZ  LYS A 995 "
     model   vdw
     2.346 3.120
  nonbonded pdb=" OE1 GLU A 674 "
            pdb=" OG1 THR A 737 "
     model   vdw
     2.355 3.040
  ... (remaining 71269 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 group one per residue
Make a string to write initial .geo file
Internal consistency checks
Time:
  Set random seed:                         0.000
  Set model cs if undefined:               0.000
  Decide on map wrapping:                  0.000
  Normalize map: mean=0, sd=1:             0.500
  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:          0.350
  Check model and map are aligned:         0.070
  Set scattering table:                    0.090
  Process input model:                     28.970
  Find NCS groups from input model:        0.100
  Set up NCS constraints:                  0.030
  Set refine NCS operators:                0.000
  Adjust number of macro_cycles:           0.000
  Reset NCS operators:                     0.000
  Extract rigid body selections:           0.000
  Check and reset occupancies:             0.000
  Load rotamer database and sin/cos tables:2.710
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   32.830
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7860
moved from start:          0.0000

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.027   9918  Z= 0.174
  Angle     :  0.656   4.957  13516  Z= 0.400
  Chirality :  0.042   0.253   1456
  Planarity :  0.009   0.107   1655
  Dihedral  : 16.571 157.322   3824
  Min Nonbonded Distance : 2.304

Molprobity Statistics.
  All-atom Clashscore : 2.22
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.06 %
    Favored  : 97.94 %
  Rotamer:
    Outliers :  0.10 %
    Allowed  :  5.85 %
    Favored  : 94.05 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 1.72 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -1.36 (0.22), residues: 1114
  helix: -1.03 (0.20), residues: 440
  sheet:  0.14 (0.36), residues: 158
  loop : -0.98 (0.25), residues: 516

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.021   0.007   TRP A 410 
 HIS   0.007   0.002   HIS A  67 
 PHE   0.032   0.004   PHE A 905 
 TYR   0.027   0.005   TYR A 683 
 ARG   0.022   0.003   ARG A 375 

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

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

  2228 Ramachandran restraints generated.
    1114 Oldfield, 0 Emsley, 1114 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2228 Ramachandran restraints generated.
    1114 Oldfield, 0 Emsley, 1114 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  191 residues out of total 992 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 1
    poor density    : 190
  time to evaluate  : 1.091 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   44 MET cc_start: 0.8045 (tpp) cc_final: 0.7768 (tpp)
REVERT: A   83 ASP cc_start: 0.8006 (t0) cc_final: 0.7509 (t0)
REVERT: A  266 ARG cc_start: 0.7993 (mtp-110) cc_final: 0.7354 (mtm180)
REVERT: A  401 GLN cc_start: 0.8621 (OUTLIER) cc_final: 0.8412 (pp30)
REVERT: A  431 LYS cc_start: 0.9316 (mmpt) cc_final: 0.8701 (mmpt)
REVERT: A  447 MET cc_start: 0.7769 (ttp) cc_final: 0.7529 (ttt)
REVERT: A  491 GLU cc_start: 0.8624 (mm-30) cc_final: 0.7676 (mm-30)
REVERT: A  569 PHE cc_start: 0.8828 (t80) cc_final: 0.8209 (t80)
REVERT: A  627 VAL cc_start: 0.8356 (t) cc_final: 0.7759 (p)
REVERT: A  630 MET cc_start: 0.8364 (ttp) cc_final: 0.7819 (ttp)
REVERT: A  637 THR cc_start: 0.8021 (m) cc_final: 0.7615 (p)
REVERT: A  667 MET cc_start: 0.8202 (mtp) cc_final: 0.7974 (mtt)
REVERT: A  827 TYR cc_start: 0.9045 (t80) cc_final: 0.8685 (t80)
REVERT: A  829 MET cc_start: 0.8765 (mmm) cc_final: 0.8486 (mmm)
REVERT: A  860 ASP cc_start: 0.7745 (t0) cc_final: 0.7341 (t70)
REVERT: A  940 MET cc_start: 0.8815 (ttt) cc_final: 0.8505 (ttm)
REVERT: A 1024 MET cc_start: 0.7902 (ttm) cc_final: 0.7549 (mmm)
REVERT: A 1050 LYS cc_start: 0.7826 (ptmt) cc_final: 0.7020 (ptmt)
REVERT: A 1151 LEU cc_start: 0.9090 (mt) cc_final: 0.8749 (mt)
  outliers start: 1
  outliers final: 0
  residues processed: 191
  average time/residue: 0.2578
  time to fit residues: 65.6971
Evaluate side-chains
  102 residues out of total 992 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 1
    poor density    : 101
  time to evaluate  : 1.075 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 113
   random chunks:
   chunk 95 optimal weight:    4.9990
   chunk 85 optimal weight:    2.9990
   chunk 47 optimal weight:    0.0870
   chunk 29 optimal weight:    2.9990
   chunk 57 optimal weight:    0.7980
   chunk 45 optimal weight:    4.9990
   chunk 88 optimal weight:    4.9990
   chunk 34 optimal weight:    3.9990
   chunk 53 optimal weight:    6.9990
   chunk 65 optimal weight:    3.9990
   chunk 102 optimal weight:    0.0020
   overall best weight:    1.3770

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

Flipped N/Q/H residues before XYZ refinement:
A  39 GLN
A 177 ASN
A 239 HIS
A 342 HIS
** A 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 522 GLN
A 592 GLN
A 735 HIS
A1049 GLN

Total number of N/Q/H flips: 8

-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7896
moved from start:          0.2462

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.043   9918  Z= 0.230
  Angle     :  0.635   6.117  13516  Z= 0.350
  Chirality :  0.044   0.161   1456
  Planarity :  0.005   0.046   1655
  Dihedral  : 15.574 150.143   1509
  Min Nonbonded Distance : 2.562

Molprobity Statistics.
  All-atom Clashscore : 5.06
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.08 %
    Favored  : 98.92 %
  Rotamer:
    Outliers :  0.10 %
    Allowed  :  2.52 %
    Favored  : 97.38 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 1.72 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.13 (0.24), residues: 1114
  helix:  0.65 (0.24), residues: 456
  sheet:  0.19 (0.36), residues: 174
  loop : -0.38 (0.28), residues: 484

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.012   0.002   TRP A 671 
 HIS   0.006   0.001   HIS A 342 
 PHE   0.020   0.002   PHE A1122 
 TYR   0.019   0.002   TYR A 683 
 ARG   0.006   0.001   ARG A 955 

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

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

  2228 Ramachandran restraints generated.
    1114 Oldfield, 0 Emsley, 1114 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2228 Ramachandran restraints generated.
    1114 Oldfield, 0 Emsley, 1114 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  124 residues out of total 992 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 1
    poor density    : 123
  time to evaluate  : 1.165 
Fit side-chains
   revert: symmetry clash
REVERT: A   44 MET cc_start: 0.8177 (tpp) cc_final: 0.7968 (tpp)
REVERT: A  177 ASN cc_start: 0.7603 (OUTLIER) cc_final: 0.7380 (m-40)
REVERT: A  221 MET cc_start: 0.9057 (pmm) cc_final: 0.8717 (pmm)
REVERT: A  247 ARG cc_start: 0.8339 (tpt170) cc_final: 0.8109 (tpt170)
REVERT: A  328 TYR cc_start: 0.7392 (m-80) cc_final: 0.6704 (m-80)
REVERT: A  491 GLU cc_start: 0.8842 (mm-30) cc_final: 0.8076 (mm-30)
REVERT: A  569 PHE cc_start: 0.8771 (t80) cc_final: 0.8202 (t80)
REVERT: A  618 GLU cc_start: 0.8385 (tt0) cc_final: 0.8086 (tt0)
REVERT: A  637 THR cc_start: 0.8134 (m) cc_final: 0.7603 (p)
REVERT: A 1024 MET cc_start: 0.7642 (ttm) cc_final: 0.7413 (mtm)
REVERT: A 1028 GLU cc_start: 0.9335 (mt-10) cc_final: 0.8929 (mp0)
REVERT: A 1153 GLN cc_start: 0.8604 (mp10) cc_final: 0.8395 (mp10)
  outliers start: 1
  outliers final: 0
  residues processed: 124
  average time/residue: 0.2429
  time to fit residues: 41.8511
Evaluate side-chains
  81 residues out of total 992 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 1
    poor density    : 80
  time to evaluate  : 1.059 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 113
   random chunks:
   chunk 57 optimal weight:    0.8980
   chunk 31 optimal weight:    0.5980
   chunk 85 optimal weight:    0.5980
   chunk 69 optimal weight:    0.9980
   chunk 28 optimal weight:    2.9990
   chunk 102 optimal weight:    0.5980
   chunk 111 optimal weight:    4.9990
   chunk 91 optimal weight:    6.9990
   chunk 101 optimal weight:    6.9990
   chunk 35 optimal weight:    1.9990
   chunk 82 optimal weight:    3.9990
   overall best weight:    0.7380

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

Flipped N/Q/H residues before XYZ refinement:
** A 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
A1100 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7877
moved from start:          0.3052

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.038   9918  Z= 0.166
  Angle     :  0.555   8.008  13516  Z= 0.301
  Chirality :  0.041   0.156   1456
  Planarity :  0.004   0.042   1655
  Dihedral  : 15.001 148.412   1509
  Min Nonbonded Distance : 2.469

Molprobity Statistics.
  All-atom Clashscore : 4.75
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.44 %
    Favored  : 98.56 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  1.92 %
    Favored  : 98.08 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 1.72 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.57 (0.25), residues: 1114
  helix:  1.16 (0.25), residues: 452
  sheet:  0.28 (0.36), residues: 174
  loop : -0.22 (0.28), residues: 488

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.024   0.002   TRP A1130 
 HIS   0.002   0.001   HIS A 580 
 PHE   0.018   0.001   PHE A 815 
 TYR   0.009   0.001   TYR A 754 
 ARG   0.003   0.000   ARG A 821 

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

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

  2228 Ramachandran restraints generated.
    1114 Oldfield, 0 Emsley, 1114 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2228 Ramachandran restraints generated.
    1114 Oldfield, 0 Emsley, 1114 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  114 residues out of total 992 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 0
    poor density    : 114
  time to evaluate  : 0.971 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   44 MET cc_start: 0.8182 (tpp) cc_final: 0.7971 (tpp)
REVERT: A  221 MET cc_start: 0.8832 (pmm) cc_final: 0.8500 (pmm)
REVERT: A  275 ASP cc_start: 0.8351 (t0) cc_final: 0.7726 (t70)
REVERT: A  491 GLU cc_start: 0.8703 (mm-30) cc_final: 0.8280 (mt-10)
REVERT: A  520 GLN cc_start: 0.8889 (tp40) cc_final: 0.8470 (tm-30)
REVERT: A  569 PHE cc_start: 0.8790 (t80) cc_final: 0.8192 (t80)
REVERT: A  618 GLU cc_start: 0.8410 (tt0) cc_final: 0.8099 (tt0)
REVERT: A  637 THR cc_start: 0.8602 (m) cc_final: 0.8336 (p)
REVERT: A 1024 MET cc_start: 0.7538 (ttm) cc_final: 0.7338 (mtm)
REVERT: A 1028 GLU cc_start: 0.9272 (mt-10) cc_final: 0.8999 (mm-30)
  outliers start: 0
  outliers final: 0
  residues processed: 114
  average time/residue: 0.2341
  time to fit residues: 37.5579
Evaluate side-chains
  82 residues out of total 992 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 0
    poor density    : 82
  time to evaluate  : 1.085 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 113
   random chunks:
   chunk 101 optimal weight:    0.7980
   chunk 77 optimal weight:    3.9990
   chunk 53 optimal weight:    0.9980
   chunk 11 optimal weight:    4.9990
   chunk 49 optimal weight:    0.4980
   chunk 69 optimal weight:    2.9990
   chunk 103 optimal weight:    6.9990
   chunk 109 optimal weight:    0.2980
   chunk 97 optimal weight:    2.9990
   chunk 29 optimal weight:    0.7980
   chunk 90 optimal weight:    0.0980
   overall best weight:    0.4980

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

Flipped N/Q/H residues before XYZ refinement:
A 385 GLN
A 451 GLN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7861
moved from start:          0.3400

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.036   9918  Z= 0.146
  Angle     :  0.527   6.957  13516  Z= 0.284
  Chirality :  0.041   0.277   1456
  Planarity :  0.004   0.043   1655
  Dihedral  : 14.848 146.985   1509
  Min Nonbonded Distance : 2.494

Molprobity Statistics.
  All-atom Clashscore : 4.96
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.35 %
    Favored  : 98.65 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  2.62 %
    Favored  : 97.38 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 1.72 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.81 (0.25), residues: 1114
  helix:  1.44 (0.25), residues: 451
  sheet:  0.43 (0.36), residues: 174
  loop : -0.19 (0.28), residues: 489

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.012   0.001   TRP A 347 
 HIS   0.002   0.001   HIS A 684 
 PHE   0.021   0.001   PHE A 815 
 TYR   0.011   0.001   TYR A1046 
 ARG   0.003   0.000   ARG A 247 

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

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

  2228 Ramachandran restraints generated.
    1114 Oldfield, 0 Emsley, 1114 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2228 Ramachandran restraints generated.
    1114 Oldfield, 0 Emsley, 1114 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  114 residues out of total 992 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 0
    poor density    : 114
  time to evaluate  : 1.314 
Fit side-chains
   revert: symmetry clash
REVERT: A  221 MET cc_start: 0.8865 (pmm) cc_final: 0.8468 (pmm)
REVERT: A  275 ASP cc_start: 0.8344 (t0) cc_final: 0.7746 (t70)
REVERT: A  491 GLU cc_start: 0.8692 (mm-30) cc_final: 0.8248 (mt-10)
REVERT: A  569 PHE cc_start: 0.8803 (t80) cc_final: 0.8208 (t80)
REVERT: A  618 GLU cc_start: 0.8481 (tt0) cc_final: 0.8144 (tt0)
REVERT: A 1024 MET cc_start: 0.7454 (ttm) cc_final: 0.7221 (mtm)
REVERT: A 1028 GLU cc_start: 0.9239 (mt-10) cc_final: 0.9021 (mm-30)
REVERT: A 1153 GLN cc_start: 0.8440 (mp10) cc_final: 0.8138 (mp10)
  outliers start: 0
  outliers final: 0
  residues processed: 114
  average time/residue: 0.2359
  time to fit residues: 38.1579
Evaluate side-chains
  88 residues out of total 992 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 0
    poor density    : 88
  time to evaluate  : 1.039 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 113
   random chunks:
   chunk 62 optimal weight:    0.9990
   chunk 1 optimal weight:    0.7980
   chunk 81 optimal weight:    0.8980
   chunk 45 optimal weight:    0.9980
   chunk 93 optimal weight:    3.9990
   chunk 75 optimal weight:    1.9990
   chunk 0 optimal weight:   10.0000
   chunk 55 optimal weight:    3.9990
   chunk 98 optimal weight:    6.9990
   chunk 27 optimal weight:    1.9990
   chunk 36 optimal weight:    1.9990
   overall best weight:    1.1384

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

Flipped N/Q/H residues before XYZ refinement:
** A 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** A 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
A1142 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7889
moved from start:          0.3708

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.033   9918  Z= 0.186
  Angle     :  0.548   8.559  13516  Z= 0.293
  Chirality :  0.041   0.234   1456
  Planarity :  0.004   0.045   1655
  Dihedral  : 14.839 147.419   1509
  Min Nonbonded Distance : 2.422

Molprobity Statistics.
  All-atom Clashscore : 5.06
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.44 %
    Favored  : 98.56 %
  Rotamer:
    Outliers :  0.10 %
    Allowed  :  2.42 %
    Favored  : 97.48 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 1.72 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.80 (0.25), residues: 1114
  helix:  1.44 (0.25), residues: 451
  sheet:  0.45 (0.36), residues: 174
  loop : -0.21 (0.28), residues: 489

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.009   0.001   TRP A 347 
 HIS   0.003   0.001   HIS A 475 
 PHE   0.018   0.001   PHE A 104 
 TYR   0.015   0.001   TYR A 105 
 ARG   0.009   0.000   ARG A 266 

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

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

  2228 Ramachandran restraints generated.
    1114 Oldfield, 0 Emsley, 1114 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2228 Ramachandran restraints generated.
    1114 Oldfield, 0 Emsley, 1114 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  113 residues out of total 992 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 1
    poor density    : 112
  time to evaluate  : 1.020 
Fit side-chains
   revert: symmetry clash
REVERT: A  275 ASP cc_start: 0.8334 (t0) cc_final: 0.7711 (t70)
REVERT: A  491 GLU cc_start: 0.8772 (mm-30) cc_final: 0.8295 (mt-10)
REVERT: A  520 GLN cc_start: 0.8060 (tm-30) cc_final: 0.7758 (tm-30)
REVERT: A  569 PHE cc_start: 0.8816 (t80) cc_final: 0.8231 (t80)
REVERT: A  618 GLU cc_start: 0.8487 (tt0) cc_final: 0.8088 (tt0)
REVERT: A  637 THR cc_start: 0.9072 (t) cc_final: 0.8856 (p)
REVERT: A 1028 GLU cc_start: 0.9261 (mt-10) cc_final: 0.9046 (mm-30)
REVERT: A 1153 GLN cc_start: 0.8433 (mp10) cc_final: 0.8130 (mp-120)
  outliers start: 1
  outliers final: 0
  residues processed: 113
  average time/residue: 0.2196
  time to fit residues: 34.8349
Evaluate side-chains
  84 residues out of total 992 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 0
    poor density    : 84
  time to evaluate  : 1.059 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 113
   random chunks:
   chunk 98 optimal weight:    8.9990
   chunk 21 optimal weight:    0.9990
   chunk 64 optimal weight:    2.9990
   chunk 26 optimal weight:    2.9990
   chunk 109 optimal weight:    3.9990
   chunk 90 optimal weight:    0.9980
   chunk 50 optimal weight:    3.9990
   chunk 9 optimal weight:    4.9990
   chunk 36 optimal weight:    3.9990
   chunk 57 optimal weight:    0.9990
   chunk 105 optimal weight:    2.9990
   overall best weight:    1.7988

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

Flipped N/Q/H residues before XYZ refinement:
A 144 HIS
** A 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** A 451 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** A 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 735 HIS
A1152 GLN

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7959
moved from start:          0.3856

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.037   9918  Z= 0.256
  Angle     :  0.582   9.133  13516  Z= 0.314
  Chirality :  0.043   0.198   1456
  Planarity :  0.005   0.048   1655
  Dihedral  : 14.907 146.333   1509
  Min Nonbonded Distance : 2.536

Molprobity Statistics.
  All-atom Clashscore : 4.91
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.89 %
    Favored  : 98.11 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  1.81 %
    Favored  : 98.19 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 1.72 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.65 (0.25), residues: 1114
  helix:  1.37 (0.25), residues: 453
  sheet:  0.46 (0.36), residues: 174
  loop : -0.41 (0.28), residues: 487

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.016   0.002   TRP A  40 
 HIS   0.004   0.001   HIS A 580 
 PHE   0.018   0.002   PHE A 104 
 TYR   0.021   0.002   TYR A 105 
 ARG   0.004   0.000   ARG A 721 

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

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

  2228 Ramachandran restraints generated.
    1114 Oldfield, 0 Emsley, 1114 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2228 Ramachandran restraints generated.
    1114 Oldfield, 0 Emsley, 1114 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  95 residues out of total 992 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 0
    poor density    : 95
  time to evaluate  : 1.093 
Fit side-chains
REVERT: A  247 ARG cc_start: 0.8361 (tpt170) cc_final: 0.7639 (tpp-160)
REVERT: A  328 TYR cc_start: 0.7085 (m-80) cc_final: 0.6833 (m-80)
REVERT: A  389 PHE cc_start: 0.8860 (m-80) cc_final: 0.8653 (m-10)
REVERT: A  491 GLU cc_start: 0.8813 (mm-30) cc_final: 0.8255 (mt-10)
REVERT: A  520 GLN cc_start: 0.8252 (tm-30) cc_final: 0.8048 (tm-30)
REVERT: A  569 PHE cc_start: 0.8860 (t80) cc_final: 0.8278 (t80)
REVERT: A  618 GLU cc_start: 0.8471 (tt0) cc_final: 0.7898 (tt0)
REVERT: A 1153 GLN cc_start: 0.8466 (mp10) cc_final: 0.8241 (mp-120)
  outliers start: 0
  outliers final: 0
  residues processed: 95
  average time/residue: 0.2122
  time to fit residues: 28.9805
Evaluate side-chains
  77 residues out of total 992 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 0
    poor density    : 77
  time to evaluate  : 0.989 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 113
   random chunks:
   chunk 12 optimal weight:    3.9990
   chunk 62 optimal weight:    0.9990
   chunk 79 optimal weight:    0.4980
   chunk 61 optimal weight:    3.9990
   chunk 92 optimal weight:    0.5980
   chunk 108 optimal weight:    1.9990
   chunk 68 optimal weight:    2.9990
   chunk 66 optimal weight:   10.0000
   chunk 50 optimal weight:    0.9980
   chunk 67 optimal weight:    6.9990
   chunk 43 optimal weight:    0.7980
   overall best weight:    0.7782

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

Flipped N/Q/H residues before XYZ refinement:
A 144 HIS
** A 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7917
moved from start:          0.4019

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.032   9918  Z= 0.159
  Angle     :  0.526   9.102  13516  Z= 0.280
  Chirality :  0.040   0.202   1456
  Planarity :  0.004   0.048   1655
  Dihedral  : 14.794 144.081   1509
  Min Nonbonded Distance : 2.553

Molprobity Statistics.
  All-atom Clashscore : 4.85
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.71 %
    Favored  : 98.29 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  1.21 %
    Favored  : 98.79 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 1.72 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.81 (0.25), residues: 1114
  helix:  1.54 (0.25), residues: 454
  sheet:  0.58 (0.36), residues: 174
  loop : -0.38 (0.28), residues: 486

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.012   0.001   TRP A 347 
 HIS   0.003   0.001   HIS A 404 
 PHE   0.014   0.001   PHE A 104 
 TYR   0.010   0.001   TYR A 328 
 ARG   0.006   0.000   ARG A 249 

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

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

  2228 Ramachandran restraints generated.
    1114 Oldfield, 0 Emsley, 1114 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2228 Ramachandran restraints generated.
    1114 Oldfield, 0 Emsley, 1114 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  101 residues out of total 992 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 0
    poor density    : 101
  time to evaluate  : 1.140 
Fit side-chains
   revert: symmetry clash
REVERT: A  275 ASP cc_start: 0.8434 (t0) cc_final: 0.7710 (t70)
REVERT: A  285 PHE cc_start: 0.6719 (t80) cc_final: 0.6390 (t80)
REVERT: A  294 MET cc_start: 0.8944 (tpp) cc_final: 0.8623 (tpt)
REVERT: A  359 MET cc_start: 0.8360 (ttm) cc_final: 0.7966 (ttt)
REVERT: A  491 GLU cc_start: 0.8769 (mm-30) cc_final: 0.8214 (mt-10)
REVERT: A  520 GLN cc_start: 0.8336 (tm-30) cc_final: 0.8105 (tm-30)
REVERT: A  569 PHE cc_start: 0.8831 (t80) cc_final: 0.8249 (t80)
REVERT: A  618 GLU cc_start: 0.8523 (tt0) cc_final: 0.8076 (tt0)
REVERT: A  637 THR cc_start: 0.9027 (t) cc_final: 0.8796 (p)
REVERT: A  797 MET cc_start: 0.8992 (mmm) cc_final: 0.8646 (mpp)
REVERT: A 1153 GLN cc_start: 0.8412 (mp10) cc_final: 0.8200 (mp-120)
  outliers start: 0
  outliers final: 0
  residues processed: 101
  average time/residue: 0.1993
  time to fit residues: 29.6633
Evaluate side-chains
  80 residues out of total 992 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 0
    poor density    : 80
  time to evaluate  : 1.058 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 113
   random chunks:
   chunk 65 optimal weight:    1.9990
   chunk 32 optimal weight:    0.8980
   chunk 21 optimal weight:    4.9990
   chunk 69 optimal weight:    0.0870
   chunk 74 optimal weight:    0.6980
   chunk 53 optimal weight:    4.9990
   chunk 10 optimal weight:    0.5980
   chunk 85 optimal weight:    0.4980
   chunk 99 optimal weight:    8.9990
   chunk 104 optimal weight:    0.0870
   chunk 95 optimal weight:    0.9990
   overall best weight:    0.3936

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

Flipped N/Q/H residues before XYZ refinement:
** A 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 0

-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7886
moved from start:          0.4179

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.033   9918  Z= 0.143
  Angle     :  0.526   8.861  13516  Z= 0.276
  Chirality :  0.040   0.195   1456
  Planarity :  0.004   0.047   1655
  Dihedral  : 14.733 142.830   1509
  Min Nonbonded Distance : 2.397

Molprobity Statistics.
  All-atom Clashscore : 4.64
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.71 %
    Favored  : 98.29 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  0.71 %
    Favored  : 99.29 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 1.72 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.95 (0.25), residues: 1114
  helix:  1.66 (0.26), residues: 450
  sheet:  0.67 (0.36), residues: 177
  loop : -0.32 (0.28), residues: 487

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.017   0.001   TRP A  62 
 HIS   0.004   0.000   HIS A 404 
 PHE   0.012   0.001   PHE A 104 
 TYR   0.011   0.001   TYR A 298 
 ARG   0.004   0.000   ARG A 249 

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

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

  2228 Ramachandran restraints generated.
    1114 Oldfield, 0 Emsley, 1114 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2228 Ramachandran restraints generated.
    1114 Oldfield, 0 Emsley, 1114 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  101 residues out of total 992 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 0
    poor density    : 101
  time to evaluate  : 1.188 
Fit side-chains
   revert: symmetry clash
REVERT: A   34 ARG cc_start: 0.8316 (mmm-85) cc_final: 0.7932 (mtp180)
REVERT: A  247 ARG cc_start: 0.8163 (tpt170) cc_final: 0.7694 (tpp-160)
REVERT: A  275 ASP cc_start: 0.8416 (t0) cc_final: 0.7751 (t70)
REVERT: A  285 PHE cc_start: 0.6670 (t80) cc_final: 0.6368 (t80)
REVERT: A  491 GLU cc_start: 0.8753 (mm-30) cc_final: 0.8188 (mt-10)
REVERT: A  520 GLN cc_start: 0.8365 (tm-30) cc_final: 0.8143 (tm-30)
REVERT: A  569 PHE cc_start: 0.8811 (t80) cc_final: 0.8288 (t80)
REVERT: A  618 GLU cc_start: 0.8539 (tt0) cc_final: 0.7960 (tt0)
REVERT: A  627 VAL cc_start: 0.8667 (p) cc_final: 0.8324 (p)
REVERT: A  797 MET cc_start: 0.8846 (mmm) cc_final: 0.8609 (mpp)
REVERT: A  980 GLN cc_start: 0.8158 (mp10) cc_final: 0.7427 (tp40)
  outliers start: 0
  outliers final: 0
  residues processed: 101
  average time/residue: 0.2223
  time to fit residues: 32.3467
Evaluate side-chains
  82 residues out of total 992 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 0
    poor density    : 82
  time to evaluate  : 1.100 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 113
   random chunks:
   chunk 101 optimal weight:    2.9990
   chunk 104 optimal weight:    0.7980
   chunk 61 optimal weight:    4.9990
   chunk 44 optimal weight:    1.9990
   chunk 79 optimal weight:    0.6980
   chunk 31 optimal weight:    0.9990
   chunk 91 optimal weight:    1.9990
   chunk 95 optimal weight:    0.9990
   chunk 66 optimal weight:    7.9990
   chunk 107 optimal weight:    0.6980
   chunk 65 optimal weight:    0.9990
   overall best weight:    0.8384

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

Flipped N/Q/H residues before XYZ refinement:
A 522 GLN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7904
moved from start:          0.4283

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.035   9918  Z= 0.163
  Angle     :  0.530   8.806  13516  Z= 0.278
  Chirality :  0.040   0.230   1456
  Planarity :  0.004   0.047   1655
  Dihedral  : 14.711 142.741   1509
  Min Nonbonded Distance : 2.438

Molprobity Statistics.
  All-atom Clashscore : 5.06
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.89 %
    Favored  : 98.11 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  0.71 %
    Favored  : 99.29 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 1.72 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  1.00 (0.25), residues: 1114
  helix:  1.70 (0.26), residues: 450
  sheet:  0.73 (0.36), residues: 177
  loop : -0.29 (0.28), residues: 487

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.011   0.001   TRP A  40 
 HIS   0.004   0.001   HIS A 404 
 PHE   0.015   0.001   PHE A 104 
 TYR   0.010   0.001   TYR A 328 
 ARG   0.004   0.000   ARG A 266 

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

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

  2228 Ramachandran restraints generated.
    1114 Oldfield, 0 Emsley, 1114 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2228 Ramachandran restraints generated.
    1114 Oldfield, 0 Emsley, 1114 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  100 residues out of total 992 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 0
    poor density    : 100
  time to evaluate  : 0.977 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
REVERT: A   34 ARG cc_start: 0.8264 (mmm-85) cc_final: 0.7853 (mtp180)
REVERT: A  247 ARG cc_start: 0.8211 (tpt170) cc_final: 0.7778 (tpp-160)
REVERT: A  275 ASP cc_start: 0.8544 (t0) cc_final: 0.7792 (t70)
REVERT: A  285 PHE cc_start: 0.6738 (t80) cc_final: 0.6421 (t80)
REVERT: A  440 ASP cc_start: 0.8549 (t0) cc_final: 0.8123 (t0)
REVERT: A  491 GLU cc_start: 0.8782 (mm-30) cc_final: 0.8229 (mt-10)
REVERT: A  520 GLN cc_start: 0.8372 (tm-30) cc_final: 0.8165 (tm-30)
REVERT: A  569 PHE cc_start: 0.8813 (t80) cc_final: 0.8253 (t80)
REVERT: A  627 VAL cc_start: 0.8617 (p) cc_final: 0.8338 (p)
REVERT: A  797 MET cc_start: 0.8978 (mmm) cc_final: 0.8777 (mpp)
REVERT: A  980 GLN cc_start: 0.8203 (mp10) cc_final: 0.7589 (tp40)
  outliers start: 0
  outliers final: 0
  residues processed: 100
  average time/residue: 0.2168
  time to fit residues: 30.8413
Evaluate side-chains
  83 residues out of total 992 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 0
    poor density    : 83
  time to evaluate  : 1.055 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 113
   random chunks:
   chunk 50 optimal weight:    0.7980
   chunk 74 optimal weight:    0.8980
   chunk 112 optimal weight:    6.9990
   chunk 103 optimal weight:    2.9990
   chunk 89 optimal weight:    0.2980
   chunk 9 optimal weight:    0.8980
   chunk 69 optimal weight:    2.9990
   chunk 54 optimal weight:    1.9990
   chunk 71 optimal weight:    3.9990
   chunk 95 optimal weight:    0.8980
   chunk 27 optimal weight:    4.9990
   overall best weight:    0.7580

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

Flipped N/Q/H residues before XYZ refinement:
A 144 HIS

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7894
moved from start:          0.4375

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.032   9918  Z= 0.155
  Angle     :  0.533   8.899  13516  Z= 0.278
  Chirality :  0.040   0.213   1456
  Planarity :  0.004   0.046   1655
  Dihedral  : 14.666 141.937   1509
  Min Nonbonded Distance : 2.471

Molprobity Statistics.
  All-atom Clashscore : 4.80
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  1.89 %
    Favored  : 98.11 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  0.20 %
    Favored  : 99.80 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 1.72 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  1.03 (0.25), residues: 1114
  helix:  1.73 (0.26), residues: 450
  sheet:  0.81 (0.36), residues: 182
  loop : -0.32 (0.28), residues: 482

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.011   0.001   TRP A  40 
 HIS   0.005   0.001   HIS A 144 
 PHE   0.015   0.001   PHE A 104 
 TYR   0.011   0.001   TYR A 298 
 ARG   0.003   0.000   ARG A 721 

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

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

  2228 Ramachandran restraints generated.
    1114 Oldfield, 0 Emsley, 1114 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  2228 Ramachandran restraints generated.
    1114 Oldfield, 0 Emsley, 1114 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  98 residues out of total 992 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 0
    poor density    : 98
  time to evaluate  : 1.156 
Fit side-chains
   revert: symmetry clash
REVERT: A   34 ARG cc_start: 0.8219 (mmm-85) cc_final: 0.7855 (mtp180)
REVERT: A  247 ARG cc_start: 0.8151 (tpt170) cc_final: 0.7771 (tpp-160)
REVERT: A  275 ASP cc_start: 0.8526 (t0) cc_final: 0.7773 (t70)
REVERT: A  285 PHE cc_start: 0.6693 (t80) cc_final: 0.6398 (t80)
REVERT: A  299 MET cc_start: 0.7018 (tpt) cc_final: 0.6646 (tpt)
REVERT: A  375 ARG cc_start: 0.7818 (mmp80) cc_final: 0.7517 (mmt-90)
REVERT: A  440 ASP cc_start: 0.8592 (t0) cc_final: 0.8284 (t0)
REVERT: A  491 GLU cc_start: 0.8776 (mm-30) cc_final: 0.8231 (mt-10)
REVERT: A  569 PHE cc_start: 0.8802 (t80) cc_final: 0.8205 (t80)
REVERT: A  626 ASP cc_start: 0.8249 (t70) cc_final: 0.7996 (t0)
REVERT: A  637 THR cc_start: 0.9093 (t) cc_final: 0.8848 (p)
REVERT: A  797 MET cc_start: 0.8971 (mmm) cc_final: 0.8762 (mpp)
REVERT: A  980 GLN cc_start: 0.8202 (mp10) cc_final: 0.7590 (tp40)
  outliers start: 0
  outliers final: 0
  residues processed: 98
  average time/residue: 0.2458
  time to fit residues: 34.0168
Evaluate side-chains
  86 residues out of total 992 non-(ALA, GLY, PRO) need fitting.
    rotamer outliers: 0
    poor density    : 86
  time to evaluate  : 1.130 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 113
   random chunks:
   chunk 82 optimal weight:    4.9990
   chunk 13 optimal weight:    5.9990
   chunk 24 optimal weight:    0.8980
   chunk 89 optimal weight:    0.0370
   chunk 37 optimal weight:    0.9990
   chunk 92 optimal weight:    0.8980
   chunk 11 optimal weight:    4.9990
   chunk 16 optimal weight:    2.9990
   chunk 78 optimal weight:    1.9990
   chunk 5 optimal weight:    4.9990
   chunk 64 optimal weight:    3.9990
   overall best weight:    0.9662

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

Flipped N/Q/H residues before XYZ refinement:
A 144 HIS
A 522 GLN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3627 r_free = 0.3627 target = 0.111465 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 31)----------------|
| r_work = 0.3310 r_free = 0.3310 target = 0.091639 restraints weight = 25644.737|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 28)----------------|
| r_work = 0.3329 r_free = 0.3329 target = 0.093547 restraints weight = 14255.057|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 26)----------------|
| r_work = 0.3351 r_free = 0.3351 target = 0.094902 restraints weight = 9783.257|
|-----------------------------------------------------------------------------|
r_work (final): 0.3353
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.8101
moved from start:          0.4425

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.036   9918  Z= 0.170
  Angle     :  0.531   9.012  13516  Z= 0.278
  Chirality :  0.040   0.211   1456
  Planarity :  0.004   0.047   1655
  Dihedral  : 14.648 141.518   1509
  Min Nonbonded Distance : 2.481

Molprobity Statistics.
  All-atom Clashscore : 4.85
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.06 %
    Favored  : 97.94 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  0.30 %
    Favored  : 99.70 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 1.72 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.95 (0.25), residues: 1114
  helix:  1.65 (0.25), residues: 457
  sheet:  0.79 (0.36), residues: 183
  loop : -0.39 (0.28), residues: 474

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.013   0.001   TRP A  40 
 HIS   0.003   0.001   HIS A 404 
 PHE   0.015   0.001   PHE A 104 
 TYR   0.010   0.001   TYR A 298 
 ARG   0.015   0.000   ARG A 266 
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 1884.99 seconds
wall clock time: 34 minutes 37.98 seconds (2077.98 seconds total)