Starting phenix.real_space_refine
on Wed Feb 12 08:06:45 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/7ktu_23030/02_2025/7ktu_23030.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/7ktu_23030/02_2025/7ktu_23030.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=4.15
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    real_map_files = "/net/cci-nas-00/data/ceres_data/7ktu_23030/02_2025/7ktu_23030.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/7ktu_23030/02_2025/7ktu_23030.map"
    model {
      file = "/net/cci-nas-00/data/ceres_data/7ktu_23030/02_2025/7ktu_23030.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/7ktu_23030/02_2025/7ktu_23030.cif"
  }
  resolution = 4.15
  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=  -0.001 sd=   0.031
Set stop_for_unknowns flag
  Set to: True
Assert model is a single copy model
Assert all atoms have isotropic ADPs
Construct map_model_manager
Extract box with map and model
Check model and map are aligned
Set scattering table
  Set to: electron
  Number of scattering types: 4
    Type Number    sf(0)   Gaussians
     S      43      5.16       5
     C    4671      2.51       5
     N    1373      2.21       5
     O    1490      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 10 residue(s): 0.03s

  Monomer Library directory:
    "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib"
  Total number of atoms: 7577
  Number of models: 1
  Model: ""
    Number of chains: 1
    Chain: "A"
      Number of atoms: 7577
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 995, 7577
          Classifications: {'peptide': 995}
          Link IDs: {'PTRANS': 35, 'TRANS': 959}
          Chain breaks: 1
  Time building chain proxies: 4.62, per 1000 atoms: 0.61
  Number of scatterers: 7577
  At special positions: 0
  Unit cell: (82.5, 98.175, 127.875, 90, 90, 90)
  Space group: P 1 (No. 1)
  Number of sites at special positions: 0
  Number of scattering types: 4
    Type Number    sf(0)
     S      43     16.00
     O    1490      8.00
     N    1373      7.00
     C    4671      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: 1.93
  Conformation dependent library (CDL) restraints added in 1.2 seconds
  

  1982 Ramachandran restraints generated.
    991 Oldfield, 0 Emsley, 991 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  1886

  Finding SS restraints...
    Secondary structure from input PDB file:
      47 helices and 0 sheets defined
      86.0% alpha, 0.0% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 0.75
  Creating SS restraints...
    Processing helix  chain 'A' and resid 6 through 30
      Proline residue:  A  15  - end of helix
      removed outlier: 3.601A  pdb=" N   HIS A  22 " --> pdb=" O   GLN A  18 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 40 through 64
      removed outlier: 3.603A  pdb=" N   ALA A  46 " --> pdb=" O   ALA A  42 " (cutoff:3.500A)
      removed outlier: 3.672A  pdb=" N   ALA A  50 " --> pdb=" O   ALA A  46 " (cutoff:3.500A)
      removed outlier: 3.638A  pdb=" N   VAL A  51 " --> pdb=" O   VAL A  47 " (cutoff:3.500A)
      removed outlier: 3.653A  pdb=" N   LEU A  54 " --> pdb=" O   ALA A  50 " (cutoff:3.500A)
      removed outlier: 3.765A  pdb=" N   VAL A  57 " --> pdb=" O   ASN A  53 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 69 through 98
      removed outlier: 4.084A  pdb=" N   ASP A  73 " --> pdb=" O   ILE A  69 " (cutoff:3.500A)
      Proline residue:  A  75  - end of helix
      removed outlier: 3.771A  pdb=" N   ILE A  79 " --> pdb=" O   PRO A  75 " (cutoff:3.500A)
      removed outlier: 3.615A  pdb=" N   LYS A  80 " --> pdb=" O   PRO A  76 " (cutoff:3.500A)
      removed outlier: 3.505A  pdb=" N   VAL A  81 " --> pdb=" O   ALA A  77 " (cutoff:3.500A)
      removed outlier: 3.552A  pdb=" N   GLN A  90 " --> pdb=" O   THR A  86 " (cutoff:3.500A)
      removed outlier: 3.648A  pdb=" N   GLN A  96 " --> pdb=" O   ALA A  92 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 101 through 106
    Processing helix  chain 'A' and resid 108 through 151
      removed outlier: 3.610A  pdb=" N   ILE A 115 " --> pdb=" O   GLY A 111 " (cutoff:3.500A)
      removed outlier: 4.023A  pdb=" N   LEU A 116 " --> pdb=" O   SER A 112 " (cutoff:3.500A)
      removed outlier: 4.313A  pdb=" N   ALA A 129 " --> pdb=" O   THR A 125 " (cutoff:3.500A)
      removed outlier: 4.441A  pdb=" N   ILE A 134 " --> pdb=" O   GLU A 130 " (cutoff:3.500A)
      removed outlier: 3.856A  pdb=" N   ILE A 135 " --> pdb=" O   VAL A 131 " (cutoff:3.500A)
      removed outlier: 4.593A  pdb=" N   ARG A 136 " --> pdb=" O   ARG A 132 " (cutoff:3.500A)
      removed outlier: 4.364A  pdb=" N   VAL A 137 " --> pdb=" O   LYS A 133 " (cutoff:3.500A)
      removed outlier: 3.643A  pdb=" N   VAL A 151 " --> pdb=" O   VAL A 147 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 153 through 182
      removed outlier: 3.855A  pdb=" N   LEU A 157 " --> pdb=" O   THR A 153 " (cutoff:3.500A)
      removed outlier: 4.228A  pdb=" N   VAL A 158 " --> pdb=" O   MET A 154 " (cutoff:3.500A)
      removed outlier: 4.417A  pdb=" N   THR A 159 " --> pdb=" O   GLU A 155 " (cutoff:3.500A)
      removed outlier: 4.066A  pdb=" N   GLY A 165 " --> pdb=" O   THR A 161 " (cutoff:3.500A)
      Proline residue:  A 166  - end of helix
      removed outlier: 3.759A  pdb=" N   LYS A 170 " --> pdb=" O   PRO A 166 " (cutoff:3.500A)
      removed outlier: 4.253A  pdb=" N   GLU A 177 " --> pdb=" O   LYS A 173 " (cutoff:3.500A)
      removed outlier: 4.099A  pdb=" N   GLN A 180 " --> pdb=" O   ASP A 176 " (cutoff:3.500A)
      removed outlier: 3.741A  pdb=" N   GLU A 181 " --> pdb=" O   GLU A 177 " (cutoff:3.500A)
      removed outlier: 3.631A  pdb=" N   LEU A 182 " --> pdb=" O   ARG A 178 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 184 through 201
      removed outlier: 3.847A  pdb=" N   MET A 190 " --> pdb=" O   GLU A 186 " (cutoff:3.500A)
      removed outlier: 4.205A  pdb=" N   LEU A 191 " --> pdb=" O   HIS A 187 " (cutoff:3.500A)
      removed outlier: 3.549A  pdb=" N   VAL A 192 " --> pdb=" O   ARG A 188 " (cutoff:3.500A)
      removed outlier: 4.270A  pdb=" N   SER A 194 " --> pdb=" O   MET A 190 " (cutoff:3.500A)
      removed outlier: 4.048A  pdb=" N   THR A 197 " --> pdb=" O   ASN A 193 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 201 through 214
    Processing helix  chain 'A' and resid 215 through 217
      No H-bonds generated for 'chain 'A' and resid 215 through 217'
    Processing helix  chain 'A' and resid 224 through 250
      removed outlier: 4.290A  pdb=" N   LYS A 228 " --> pdb=" O   GLU A 224 " (cutoff:3.500A)
      removed outlier: 4.121A  pdb=" N   ASN A 229 " --> pdb=" O   GLU A 225 " (cutoff:3.500A)
      removed outlier: 3.583A  pdb=" N   THR A 233 " --> pdb=" O   ASN A 229 " (cutoff:3.500A)
      removed outlier: 3.602A  pdb=" N   ARG A 246 " --> pdb=" O   ASN A 242 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 256 through 259
    Processing helix  chain 'A' and resid 260 through 286
      removed outlier: 4.270A  pdb=" N   SER A 272 " --> pdb=" O   ARG A 268 " (cutoff:3.500A)
      removed outlier: 3.526A  pdb=" N   ASP A 274 " --> pdb=" O   LEU A 270 " (cutoff:3.500A)
      removed outlier: 4.256A  pdb=" N   SER A 275 " --> pdb=" O   ALA A 271 " (cutoff:3.500A)
      removed outlier: 4.059A  pdb=" N   ASN A 278 " --> pdb=" O   ASP A 274 " (cutoff:3.500A)
      removed outlier: 4.196A  pdb=" N   GLN A 279 " --> pdb=" O   SER A 275 " (cutoff:3.500A)
      removed outlier: 3.745A  pdb=" N   GLY A 282 " --> pdb=" O   ASN A 278 " (cutoff:3.500A)
      removed outlier: 3.674A  pdb=" N   TRP A 283 " --> pdb=" O   GLN A 279 " (cutoff:3.500A)
      removed outlier: 3.528A  pdb=" N   LEU A 284 " --> pdb=" O   ALA A 280 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 295 through 310
      removed outlier: 3.867A  pdb=" N   GLN A 301 " --> pdb=" O   GLN A 297 " (cutoff:3.500A)
      removed outlier: 3.551A  pdb=" N   LEU A 303 " --> pdb=" O   ILE A 299 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 315 through 342
      removed outlier: 3.785A  pdb=" N   ARG A 319 " --> pdb=" O   GLY A 315 " (cutoff:3.500A)
      removed outlier: 3.517A  pdb=" N   ILE A 321 " --> pdb=" O   GLU A 317 " (cutoff:3.500A)
      removed outlier: 3.868A  pdb=" N   LEU A 322 " --> pdb=" O   ARG A 318 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 353 through 358
    Processing helix  chain 'A' and resid 359 through 390
      removed outlier: 3.814A  pdb=" N   LEU A 363 " --> pdb=" O   GLY A 359 " (cutoff:3.500A)
      removed outlier: 3.657A  pdb=" N   GLU A 368 " --> pdb=" O   THR A 364 " (cutoff:3.500A)
      removed outlier: 4.428A  pdb=" N   MET A 377 " --> pdb=" O   LYS A 373 " (cutoff:3.500A)
      removed outlier: 3.688A  pdb=" N   LYS A 381 " --> pdb=" O   MET A 377 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 390 through 396
      removed outlier: 4.128A  pdb=" N   TRP A 394 " --> pdb=" O   ALA A 390 " (cutoff:3.500A)
      removed outlier: 3.782A  pdb=" N   LEU A 395 " --> pdb=" O   ALA A 391 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 404 through 416
      removed outlier: 3.902A  pdb=" N   ARG A 409 " --> pdb=" O   GLU A 405 " (cutoff:3.500A)
      removed outlier: 3.784A  pdb=" N   ALA A 415 " --> pdb=" O   ALA A 411 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 416 through 424
      removed outlier: 4.441A  pdb=" N   GLU A 420 " --> pdb=" O   ARG A 416 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 428 through 433
      removed outlier: 3.673A  pdb=" N   ARG A 433 " --> pdb=" O   ASP A 429 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 434 through 447
    Processing helix  chain 'A' and resid 448 through 453
    Processing helix  chain 'A' and resid 456 through 484
      removed outlier: 3.593A  pdb=" N   ARG A 460 " --> pdb=" O   SER A 456 " (cutoff:3.500A)
      removed outlier: 3.542A  pdb=" N   THR A 475 " --> pdb=" O   GLN A 471 " (cutoff:3.500A)
      removed outlier: 3.608A  pdb=" N   SER A 484 " --> pdb=" O   ALA A 480 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 492 through 499
    Processing helix  chain 'A' and resid 500 through 506
    Processing helix  chain 'A' and resid 514 through 532
      removed outlier: 3.588A  pdb=" N   ILE A 519 " --> pdb=" O   GLY A 515 " (cutoff:3.500A)
      removed outlier: 3.795A  pdb=" N   ARG A 520 " --> pdb=" O   GLN A 516 " (cutoff:3.500A)
      removed outlier: 3.680A  pdb=" N   GLY A 521 " --> pdb=" O   ALA A 517 " (cutoff:3.500A)
      removed outlier: 3.619A  pdb=" N   LEU A 522 " --> pdb=" O   ALA A 518 " (cutoff:3.500A)
      removed outlier: 4.232A  pdb=" N   VAL A 532 " --> pdb=" O   ARG A 528 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 534 through 556
      removed outlier: 3.926A  pdb=" N   GLN A 539 " --> pdb=" O   GLY A 535 " (cutoff:3.500A)
      removed outlier: 4.596A  pdb=" N   ASP A 540 " --> pdb=" O   PRO A 536 " (cutoff:3.500A)
      removed outlier: 3.557A  pdb=" N   LYS A 544 " --> pdb=" O   ASP A 540 " (cutoff:3.500A)
      removed outlier: 3.718A  pdb=" N   VAL A 548 " --> pdb=" O   LYS A 544 " (cutoff:3.500A)
      removed outlier: 3.980A  pdb=" N   LEU A 551 " --> pdb=" O   ARG A 547 " (cutoff:3.500A)
      removed outlier: 4.363A  pdb=" N   ALA A 553 " --> pdb=" O   ASP A 549 " (cutoff:3.500A)
      removed outlier: 3.737A  pdb=" N   GLN A 554 " --> pdb=" O   GLN A 550 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 566 through 571
    Processing helix  chain 'A' and resid 573 through 596
      removed outlier: 4.105A  pdb=" N   GLN A 577 " --> pdb=" O   ALA A 573 " (cutoff:3.500A)
      removed outlier: 3.783A  pdb=" N   ASP A 578 " --> pdb=" O   SER A 574 " (cutoff:3.500A)
      removed outlier: 3.836A  pdb=" N   GLU A 589 " --> pdb=" O   ALA A 585 " (cutoff:3.500A)
      removed outlier: 3.817A  pdb=" N   THR A 592 " --> pdb=" O   GLN A 588 " (cutoff:3.500A)
      removed outlier: 4.423A  pdb=" N   GLN A 593 " --> pdb=" O   GLU A 589 " (cutoff:3.500A)
      removed outlier: 3.552A  pdb=" N   GLU A 594 " --> pdb=" O   ALA A 590 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 603 through 615
      removed outlier: 3.674A  pdb=" N   LEU A 608 " --> pdb=" O   THR A 604 " (cutoff:3.500A)
      removed outlier: 3.608A  pdb=" N   ALA A 615 " --> pdb=" O   VAL A 611 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 622 through 651
    Processing helix  chain 'A' and resid 654 through 683
      Proline residue:  A 673  - end of helix
      removed outlier: 3.518A  pdb=" N   VAL A 676 " --> pdb=" O   THR A 672 " (cutoff:3.500A)
      removed outlier: 3.570A  pdb=" N   SER A 677 " --> pdb=" O   PRO A 673 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 688 through 717
      removed outlier: 3.632A  pdb=" N   GLU A 693 " --> pdb=" O   GLN A 689 " (cutoff:3.500A)
      removed outlier: 5.219A  pdb=" N   HIS A 694 " --> pdb=" O   ALA A 690 " (cutoff:3.500A)
      removed outlier: 4.618A  pdb=" N   PHE A 695 " --> pdb=" O   ALA A 691 " (cutoff:3.500A)
      removed outlier: 3.989A  pdb=" N   GLU A 696 " --> pdb=" O   TYR A 692 " (cutoff:3.500A)
      removed outlier: 3.743A  pdb=" N   ASN A 700 " --> pdb=" O   GLU A 696 " (cutoff:3.500A)
      removed outlier: 3.690A  pdb=" N   ASP A 704 " --> pdb=" O   ASN A 700 " (cutoff:3.500A)
      removed outlier: 3.543A  pdb=" N   LEU A 712 " --> pdb=" O   LYS A 708 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 718 through 743
      removed outlier: 3.567A  pdb=" N   ALA A 725 " --> pdb=" O   SER A 721 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 745 through 774
      removed outlier: 3.638A  pdb=" N   GLY A 752 " --> pdb=" O   MET A 748 " (cutoff:3.500A)
      removed outlier: 3.828A  pdb=" N   ALA A 757 " --> pdb=" O   ALA A 753 " (cutoff:3.500A)
      removed outlier: 3.585A  pdb=" N   ASN A 761 " --> pdb=" O   ALA A 757 " (cutoff:3.500A)
      removed outlier: 3.934A  pdb=" N   ARG A 762 " --> pdb=" O   ARG A 758 " (cutoff:3.500A)
      removed outlier: 3.586A  pdb=" N   ASN A 773 " --> pdb=" O   ARG A 769 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 780 through 786
    Processing helix  chain 'A' and resid 786 through 807
      removed outlier: 3.666A  pdb=" N   LEU A 790 " --> pdb=" O   ALA A 786 " (cutoff:3.500A)
      removed outlier: 3.607A  pdb=" N   THR A 793 " --> pdb=" O   GLU A 789 " (cutoff:3.500A)
      removed outlier: 4.729A  pdb=" N   SER A 795 " --> pdb=" O   SER A 791 " (cutoff:3.500A)
      Proline residue:  A 796  - end of helix
    Processing helix  chain 'A' and resid 812 through 823
      removed outlier: 3.610A  pdb=" N   ARG A 823 " --> pdb=" O   ASP A 819 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 824 through 836
      removed outlier: 3.602A  pdb=" N   ALA A 829 " --> pdb=" O   LEU A 825 " (cutoff:3.500A)
      removed outlier: 4.322A  pdb=" N   LYS A 830 " --> pdb=" O   GLY A 826 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 965 through 979
      removed outlier: 3.814A  pdb=" N   SER A 972 " --> pdb=" O   ALA A 968 " (cutoff:3.500A)
      removed outlier: 3.766A  pdb=" N   LEU A 973 " --> pdb=" O   ALA A 969 " (cutoff:3.500A)
      removed outlier: 3.753A  pdb=" N   HIS A 974 " --> pdb=" O   ALA A 970 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 985 through 1005
      removed outlier: 3.568A  pdb=" N   ALA A 990 " --> pdb=" O   ASP A 986 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 1006 through 1007
      No H-bonds generated for 'chain 'A' and resid 1006 through 1007'
    Processing helix  chain 'A' and resid 1008 through 1010
      No H-bonds generated for 'chain 'A' and resid 1008 through 1010'
    Processing helix  chain 'A' and resid 1011 through 1038
      removed outlier: 3.594A  pdb=" N   ILE A1016 " --> pdb=" O   LYS A1012 " (cutoff:3.500A)
      removed outlier: 3.705A  pdb=" N   VAL A1036 " --> pdb=" O   LEU A1032 " (cutoff:3.500A)
      removed outlier: 3.606A  pdb=" N   LYS A1038 " --> pdb=" O   LYS A1034 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 1042 through 1053
      removed outlier: 3.611A  pdb=" N   ARG A1046 " --> pdb=" O   ASP A1042 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 1054 through 1074
      removed outlier: 3.845A  pdb=" N   THR A1058 " --> pdb=" O   GLU A1054 " (cutoff:3.500A)
      removed outlier: 3.925A  pdb=" N   SER A1060 " --> pdb=" O   ILE A1056 " (cutoff:3.500A)
      removed outlier: 3.965A  pdb=" N   THR A1061 " --> pdb=" O   PRO A1057 " (cutoff:3.500A)
      removed outlier: 3.943A  pdb=" N   GLN A1062 " --> pdb=" O   THR A1058 " (cutoff:3.500A)
      removed outlier: 3.655A  pdb=" N   THR A1068 " --> pdb=" O   LYS A1064 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 1080 through 1114
      removed outlier: 3.534A  pdb=" N   SER A1084 " --> pdb=" O   SER A1080 " (cutoff:3.500A)
      removed outlier: 3.914A  pdb=" N   MET A1090 " --> pdb=" O   GLN A1086 " (cutoff:3.500A)
      removed outlier: 3.601A  pdb=" N   LEU A1091 " --> pdb=" O   ALA A1087 " (cutoff:3.500A)
      removed outlier: 3.625A  pdb=" N   ARG A1107 " --> pdb=" O   LYS A1103 " (cutoff:3.500A)
      removed outlier: 3.622A  pdb=" N   GLU A1110 " --> pdb=" O   VAL A1106 " (cutoff:3.500A)

    535 hydrogen bonds defined for protein.
    1602 hydrogen bond angles defined for protein.
    Restraints generated for nucleic acids:
      0 hydrogen bonds
      0 hydrogen bond angles
      0 basepair planarities
      0 basepair parallelities
      0 stacking parallelities
  Total time for adding SS restraints: 2.31

  Time building geometry restraints manager: 2.23 seconds

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

  Histogram of bond lengths:
        1.21 -     1.33: 1736
        1.33 -     1.45: 1313
        1.45 -     1.57: 4529
        1.57 -     1.69: 0
        1.69 -     1.81: 76
  Bond restraints: 7654
  Sorted by residual:
  bond pdb=" C   SER A 456 "
       pdb=" N   PRO A 457 "
    ideal  model  delta    sigma   weight residual
    1.336  1.387 -0.052 1.23e-02 6.61e+03 1.77e+01
  bond pdb=" C   ASP A 424 "
       pdb=" N   PRO A 425 "
    ideal  model  delta    sigma   weight residual
    1.337  1.382 -0.046 1.11e-02 8.12e+03 1.68e+01
  bond pdb=" CA  THR A 215 "
       pdb=" C   THR A 215 "
    ideal  model  delta    sigma   weight residual
    1.523  1.470  0.052 1.41e-02 5.03e+03 1.38e+01
  bond pdb=" C   THR A 215 "
       pdb=" O   THR A 215 "
    ideal  model  delta    sigma   weight residual
    1.236  1.207  0.028 1.35e-02 5.49e+03 4.40e+00
  bond pdb=" C   ASP A 505 "
       pdb=" N   ASN A 506 "
    ideal  model  delta    sigma   weight residual
    1.332  1.316  0.016 8.60e-03 1.35e+04 3.58e+00
  ... (remaining 7649 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     1.91: 9639
        1.91 -     3.81: 583
        3.81 -     5.72: 74
        5.72 -     7.63: 22
        7.63 -     9.53: 7
  Bond angle restraints: 10325
  Sorted by residual:
  angle pdb=" C   LYS A 639 "
        pdb=" N   LEU A 640 "
        pdb=" CA  LEU A 640 "
      ideal   model   delta    sigma   weight residual
     120.54  127.14   -6.60 1.35e+00 5.49e-01 2.39e+01
  angle pdb=" N   VAL A 713 "
        pdb=" CA  VAL A 713 "
        pdb=" C   VAL A 713 "
      ideal   model   delta    sigma   weight residual
     110.72  106.66    4.06 1.01e+00 9.80e-01 1.62e+01
  angle pdb=" N   GLY A 401 "
        pdb=" CA  GLY A 401 "
        pdb=" C   GLY A 401 "
      ideal   model   delta    sigma   weight residual
     112.34  119.70   -7.36 2.04e+00 2.40e-01 1.30e+01
  angle pdb=" C   THR A 710 "
        pdb=" N   GLY A 711 "
        pdb=" CA  GLY A 711 "
      ideal   model   delta    sigma   weight residual
     120.13  124.50   -4.37 1.26e+00 6.30e-01 1.20e+01
  angle pdb=" N   GLN A 964 "
        pdb=" CA  GLN A 964 "
        pdb=" C   GLN A 964 "
      ideal   model   delta    sigma   weight residual
     109.81  117.43   -7.62 2.21e+00 2.05e-01 1.19e+01
  ... (remaining 10320 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    15.88: 4449
       15.88 -    31.75: 300
       31.75 -    47.63: 81
       47.63 -    63.50: 3
       63.50 -    79.38: 11
  Dihedral angle restraints: 4844
    sinusoidal: 1958
      harmonic: 2886
  Sorted by residual:
  dihedral pdb=" CA  ASN A1094 "
           pdb=" C   ASN A1094 "
           pdb=" N   ALA A1095 "
           pdb=" CA  ALA A1095 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  150.02   29.98     0      5.00e+00 4.00e-02 3.59e+01
  dihedral pdb=" CA  ALA A 615 "
           pdb=" C   ALA A 615 "
           pdb=" N   PRO A 616 "
           pdb=" CA  PRO A 616 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  153.28   26.72     0      5.00e+00 4.00e-02 2.86e+01
  dihedral pdb=" CA  ASP A 106 "
           pdb=" C   ASP A 106 "
           pdb=" N   TYR A 107 "
           pdb=" CA  TYR A 107 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  153.43   26.57     0      5.00e+00 4.00e-02 2.82e+01
  ... (remaining 4841 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.043: 769
       0.043 -    0.085: 321
       0.085 -    0.128: 101
       0.128 -    0.171: 15
       0.171 -    0.213: 9
  Chirality restraints: 1215
  Sorted by residual:
  chirality pdb=" CB  ILE A 808 "
            pdb=" CA  ILE A 808 "
            pdb=" CG1 ILE A 808 "
            pdb=" CG2 ILE A 808 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.64    2.43    0.21 2.00e-01 2.50e+01 1.14e+00
  chirality pdb=" CB  ILE A 519 "
            pdb=" CA  ILE A 519 "
            pdb=" CG1 ILE A 519 "
            pdb=" CG2 ILE A 519 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.64    2.86   -0.21 2.00e-01 2.50e+01 1.13e+00
  chirality pdb=" CB  ILE A 730 "
            pdb=" CA  ILE A 730 "
            pdb=" CG1 ILE A 730 "
            pdb=" CG2 ILE A 730 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.64    2.45    0.20 2.00e-01 2.50e+01 9.71e-01
  ... (remaining 1212 not shown)

  Planarity restraints: 1358
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   ALA A  42 "    0.050 5.00e-02 4.00e+02   7.59e-02 9.22e+00
        pdb=" N   PRO A  43 "   -0.131 5.00e-02 4.00e+02
        pdb=" CA  PRO A  43 "    0.038 5.00e-02 4.00e+02
        pdb=" CD  PRO A  43 "    0.043 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   PRO A  75 "   -0.044 5.00e-02 4.00e+02   6.55e-02 6.87e+00
        pdb=" N   PRO A  76 "    0.113 5.00e-02 4.00e+02
        pdb=" CA  PRO A  76 "   -0.032 5.00e-02 4.00e+02
        pdb=" CD  PRO A  76 "   -0.037 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   ALA A 615 "    0.043 5.00e-02 4.00e+02   6.55e-02 6.85e+00
        pdb=" N   PRO A 616 "   -0.113 5.00e-02 4.00e+02
        pdb=" CA  PRO A 616 "    0.034 5.00e-02 4.00e+02
        pdb=" CD  PRO A 616 "    0.036 5.00e-02 4.00e+02
  ... (remaining 1355 not shown)

  Histogram of nonbonded interaction distances:
        2.26 -     2.79: 2010
        2.79 -     3.32: 8345
        3.32 -     3.84: 13479
        3.84 -     4.37: 16454
        4.37 -     4.90: 24124
  Nonbonded interactions: 64412
  Sorted by model distance:
  nonbonded pdb=" O   ILE A 661 "
            pdb=" OG  SER A 664 "
     model   vdw
     2.259 3.040
  nonbonded pdb=" O   ILE A 211 "
            pdb=" OG1 THR A 214 "
     model   vdw
     2.259 3.040
  nonbonded pdb=" O   HIS A 694 "
            pdb=" OG1 THR A 697 "
     model   vdw
     2.263 3.040
  nonbonded pdb=" O   ILE A1065 "
            pdb=" OG1 THR A1068 "
     model   vdw
     2.269 3.040
  nonbonded pdb=" O   ALA A 440 "
            pdb=" OG  SER A 443 "
     model   vdw
     2.289 3.040
  ... (remaining 64407 not shown)

  NOTE: a complete listing of the restraints can be obtained by requesting
        output of .geo file.
Find NCS groups from input model
========== 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:             0.700
  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:          0.290
  Check model and map are aligned:         0.060
  Set scattering table:                    0.070
  Process input model:                     20.320
  Find NCS groups from input model:        0.080
  Set up NCS constraints:                  0.030
  Set refine NCS operators:                0.000
  Adjust number of macro_cycles:           0.000
  Reset NCS operators:                     0.000
  Extract rigid body selections:           0.000
  Check and reset occupancies:             0.000
  Load rotamer database and sin/cos tables:2.790
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   24.350
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7948
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      :  0.006   0.058   7654  Z= 0.397
  Angle     :  1.047   9.532  10325  Z= 0.603
  Chirality :  0.052   0.213   1215
  Planarity :  0.007   0.076   1358
  Dihedral  : 12.608  79.380   2958
  Min Nonbonded Distance : 2.259

Molprobity Statistics.
  All-atom Clashscore : 12.91
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.34 %
    Favored  : 95.66 %
  Rotamer:
    Outliers :  0.37 %
    Allowed  :  4.06 %
    Favored  : 95.57 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -5.35 (0.18), residues: 991
  helix: -3.49 (0.12), residues: 745
  sheet:  None (None), residues: 0
  loop : -2.82 (0.33), residues: 246

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.026   0.005   TRP A 980 
 HIS   0.008   0.003   HIS A 187 
 PHE   0.025   0.004   PHE A  78 
 TYR   0.021   0.003   TYR A 160 
 ARG   0.014   0.001   ARG A 780 

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

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

  1982 Ramachandran restraints generated.
    991 Oldfield, 0 Emsley, 991 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1982 Ramachandran restraints generated.
    991 Oldfield, 0 Emsley, 991 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  209 residues out of total 812 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 3
    poor density    : 206
  time to evaluate  : 0.840 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  174 MET cc_start: 0.7824 (mmm) cc_final: 0.7318 (mmm)
REVERT: A  195 MET cc_start: 0.8341 (tmt) cc_final: 0.8107 (tmt)
REVERT: A  209 MET cc_start: 0.9218 (mmt) cc_final: 0.8928 (mmm)
REVERT: A  246 ARG cc_start: 0.9182 (mpt-90) cc_final: 0.8851 (mmt90)
REVERT: A  305 GLU cc_start: 0.8736 (mm-30) cc_final: 0.8439 (mm-30)
REVERT: A  377 MET cc_start: 0.7705 (ttt) cc_final: 0.6987 (tpp)
REVERT: A  498 GLU cc_start: 0.9327 (mm-30) cc_final: 0.8873 (mp0)
REVERT: A  550 GLN cc_start: 0.9096 (pt0) cc_final: 0.8896 (pt0)
REVERT: A  578 ASP cc_start: 0.8660 (m-30) cc_final: 0.8345 (t0)
REVERT: A  640 LEU cc_start: 0.9328 (OUTLIER) cc_final: 0.8926 (mm)
REVERT: A  655 LYS cc_start: 0.8997 (tptp) cc_final: 0.8670 (pttp)
REVERT: A  666 LYS cc_start: 0.9524 (mtmt) cc_final: 0.9177 (mtpt)
REVERT: A  669 ARG cc_start: 0.8666 (ttp-110) cc_final: 0.8396 (ttp-110)
REVERT: A  799 MET cc_start: 0.9133 (mmt) cc_final: 0.8779 (mmp)
REVERT: A 1090 MET cc_start: 0.8415 (mmt) cc_final: 0.8022 (mmt)
REVERT: A 1103 LYS cc_start: 0.9107 (mtpt) cc_final: 0.8600 (mttt)
  outliers start: 3
  outliers final: 0
  residues processed: 209
  average time/residue: 0.2382
  time to fit residues: 64.5914
Evaluate side-chains
  137 residues out of total 812 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 1
    poor density    : 136
  time to evaluate  : 0.935 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 99
   random chunks:
   chunk 83 optimal weight:    0.3980
   chunk 75 optimal weight:    3.9990
   chunk 41 optimal weight:    7.9990
   chunk 25 optimal weight:   10.0000
   chunk 50 optimal weight:   10.0000
   chunk 40 optimal weight:    3.9990
   chunk 77 optimal weight:   10.0000
   chunk 30 optimal weight:    0.6980
   chunk 47 optimal weight:    7.9990
   chunk 57 optimal weight:   10.0000
   chunk 89 optimal weight:    0.8980
   overall best weight:    1.9984

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

Flipped N/Q/H residues before XYZ refinement:
** A 187 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** A 334 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 382 GLN
A 527 HIS
A 550 GLN
** A 588 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 632 ASN
A 701 GLN
A1086 GLN
A1093 HIS

Total number of N/Q/H flips: 7

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3895 r_free = 0.3895 target = 0.087769 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 44)----------------|
| r_work = 0.3542 r_free = 0.3542 target = 0.069637 restraints weight = 35078.550|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 40)----------------|
| r_work = 0.3580 r_free = 0.3580 target = 0.071571 restraints weight = 25397.750|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 30)----------------|
| r_work = 0.3607 r_free = 0.3607 target = 0.072964 restraints weight = 19835.080|
|-----------------------------------------------------------------------------|
r_work (final): 0.3599
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7880
moved from start:          0.2851

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.004   0.052   7654  Z= 0.242
  Angle     :  0.731   8.474  10325  Z= 0.391
  Chirality :  0.041   0.149   1215
  Planarity :  0.006   0.047   1358
  Dihedral  :  6.181  23.906   1060
  Min Nonbonded Distance : 2.526

Molprobity Statistics.
  All-atom Clashscore : 16.23
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.73 %
    Favored  : 96.27 %
  Rotamer:
    Outliers :  0.37 %
    Allowed  :  3.20 %
    Favored  : 96.43 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -3.40 (0.22), residues: 991
  helix: -1.86 (0.15), residues: 809
  sheet:  None (None), residues: 0
  loop : -3.09 (0.40), residues: 182

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.018   0.003   TRP A 258 
 HIS   0.005   0.001   HIS A1093 
 PHE   0.019   0.003   PHE A 232 
 TYR   0.013   0.002   TYR A 822 
 ARG   0.003   0.000   ARG A 832 

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

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

  1982 Ramachandran restraints generated.
    991 Oldfield, 0 Emsley, 991 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1982 Ramachandran restraints generated.
    991 Oldfield, 0 Emsley, 991 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  196 residues out of total 812 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 3
    poor density    : 193
  time to evaluate  : 0.857 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  174 MET cc_start: 0.8123 (mmm) cc_final: 0.7621 (mmm)
REVERT: A  241 ILE cc_start: 0.9405 (mt) cc_final: 0.9072 (tt)
REVERT: A  246 ARG cc_start: 0.9402 (mpt-90) cc_final: 0.8911 (mpt180)
REVERT: A  258 TRP cc_start: 0.8385 (m-90) cc_final: 0.8072 (m-90)
REVERT: A  462 LEU cc_start: 0.7546 (OUTLIER) cc_final: 0.7263 (pt)
REVERT: A  578 ASP cc_start: 0.8882 (m-30) cc_final: 0.8466 (t0)
REVERT: A  655 LYS cc_start: 0.9117 (tptp) cc_final: 0.8860 (pttm)
REVERT: A  659 GLU cc_start: 0.8981 (mt-10) cc_final: 0.8729 (pt0)
REVERT: A  666 LYS cc_start: 0.9438 (mtmt) cc_final: 0.9020 (mtmt)
REVERT: A  669 ARG cc_start: 0.8595 (ttp-110) cc_final: 0.8384 (ttp-110)
REVERT: A  698 MET cc_start: 0.9130 (mmm) cc_final: 0.8885 (mmm)
REVERT: A  709 MET cc_start: 0.8928 (ttm) cc_final: 0.8596 (ttm)
REVERT: A  975 ARG cc_start: 0.8079 (mpt180) cc_final: 0.7270 (mmt180)
REVERT: A  998 MET cc_start: 0.9277 (tpp) cc_final: 0.9025 (tpp)
REVERT: A 1004 LEU cc_start: 0.9651 (mp) cc_final: 0.9363 (mt)
REVERT: A 1043 LYS cc_start: 0.9190 (mttp) cc_final: 0.8938 (mttt)
REVERT: A 1083 GLU cc_start: 0.8706 (mt-10) cc_final: 0.8237 (mp0)
REVERT: A 1094 ASN cc_start: 0.8638 (m110) cc_final: 0.8402 (p0)
REVERT: A 1099 MET cc_start: 0.8983 (mmm) cc_final: 0.8746 (mmt)
  outliers start: 3
  outliers final: 0
  residues processed: 195
  average time/residue: 0.2318
  time to fit residues: 58.5727
Evaluate side-chains
  136 residues out of total 812 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 1
    poor density    : 135
  time to evaluate  : 1.009 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 99
   random chunks:
   chunk 13 optimal weight:    3.9990
   chunk 57 optimal weight:    6.9990
   chunk 17 optimal weight:    4.9990
   chunk 75 optimal weight:    1.9990
   chunk 52 optimal weight:    0.9980
   chunk 64 optimal weight:    1.9990
   chunk 27 optimal weight:    0.7980
   chunk 69 optimal weight:    6.9990
   chunk 53 optimal weight:    7.9990
   chunk 0 optimal weight:    9.9990
   chunk 21 optimal weight:    8.9990
   overall best weight:    1.9586

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

Flipped N/Q/H residues before XYZ refinement:
** A 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** A 187 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**
** A 334 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 382 GLN
A 451 GLN
A 550 GLN
A 705 ASN
A1096 GLN

Total number of N/Q/H flips: 5

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3914 r_free = 0.3914 target = 0.088195 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 38)----------------|
| r_work = 0.3560 r_free = 0.3560 target = 0.070029 restraints weight = 35992.512|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 37)----------------|
| r_work = 0.3598 r_free = 0.3598 target = 0.071844 restraints weight = 26509.543|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 31)----------------|
| r_work = 0.3624 r_free = 0.3624 target = 0.073167 restraints weight = 20911.702|
|-----------------------------------------------------------------------------|
r_work (final): 0.3613
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7869
moved from start:          0.3559

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.053   7654  Z= 0.214
  Angle     :  0.688   7.711  10325  Z= 0.363
  Chirality :  0.042   0.179   1215
  Planarity :  0.005   0.042   1358
  Dihedral  :  5.783  22.776   1060
  Min Nonbonded Distance : 2.500

Molprobity Statistics.
  All-atom Clashscore : 17.02
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.43 %
    Favored  : 96.57 %
  Rotamer:
    Outliers :  0.12 %
    Allowed  :  3.45 %
    Favored  : 96.43 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -2.25 (0.24), residues: 991
  helix: -1.01 (0.17), residues: 820
  sheet:  None (None), residues: 0
  loop : -3.08 (0.40), residues: 171

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.024   0.003   TRP A 980 
 HIS   0.005   0.001   HIS A 492 
 PHE   0.022   0.002   PHE A 232 
 TYR   0.010   0.001   TYR A 822 
 ARG   0.005   0.000   ARG A 409 

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

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

  1982 Ramachandran restraints generated.
    991 Oldfield, 0 Emsley, 991 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1982 Ramachandran restraints generated.
    991 Oldfield, 0 Emsley, 991 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  182 residues out of total 812 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 1
    poor density    : 181
  time to evaluate  : 0.878 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  174 MET cc_start: 0.7997 (mmm) cc_final: 0.7564 (mmm)
REVERT: A  241 ILE cc_start: 0.9424 (mt) cc_final: 0.9132 (tt)
REVERT: A  246 ARG cc_start: 0.9377 (mpt-90) cc_final: 0.8913 (mpt180)
REVERT: A  254 ASP cc_start: 0.8005 (p0) cc_final: 0.7713 (p0)
REVERT: A  258 TRP cc_start: 0.8173 (m-90) cc_final: 0.7962 (m-90)
REVERT: A  451 GLN cc_start: 0.7501 (tp40) cc_final: 0.5808 (mm-40)
REVERT: A  578 ASP cc_start: 0.8828 (m-30) cc_final: 0.8463 (t0)
REVERT: A  618 ASP cc_start: 0.7750 (m-30) cc_final: 0.7489 (m-30)
REVERT: A  634 GLU cc_start: 0.8976 (OUTLIER) cc_final: 0.8677 (mp0)
REVERT: A  655 LYS cc_start: 0.9154 (tptp) cc_final: 0.8821 (pttm)
REVERT: A  659 GLU cc_start: 0.8950 (mt-10) cc_final: 0.8740 (pt0)
REVERT: A  666 LYS cc_start: 0.9424 (mtmt) cc_final: 0.9206 (mtpt)
REVERT: A  669 ARG cc_start: 0.8639 (ttp-110) cc_final: 0.8414 (ttp-110)
REVERT: A  697 THR cc_start: 0.8868 (p) cc_final: 0.8667 (t)
REVERT: A  709 MET cc_start: 0.8826 (ttm) cc_final: 0.8444 (ttm)
REVERT: A 1083 GLU cc_start: 0.8554 (mt-10) cc_final: 0.8155 (mp0)
REVERT: A 1103 LYS cc_start: 0.9040 (mtpt) cc_final: 0.8589 (ttmm)
  outliers start: 1
  outliers final: 0
  residues processed: 181
  average time/residue: 0.2236
  time to fit residues: 53.0342
Evaluate side-chains
  136 residues out of total 812 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 1
    poor density    : 135
  time to evaluate  : 0.932 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 99
   random chunks:
   chunk 61 optimal weight:    0.6980
   chunk 96 optimal weight:    9.9990
   chunk 93 optimal weight:    1.9990
   chunk 36 optimal weight:    8.9990
   chunk 34 optimal weight:   20.0000
   chunk 51 optimal weight:    7.9990
   chunk 63 optimal weight:    1.9990
   chunk 25 optimal weight:    4.9990
   chunk 41 optimal weight:    7.9990
   chunk 85 optimal weight:   10.0000
   chunk 28 optimal weight:    0.0370
   overall best weight:    1.9464

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

Flipped N/Q/H residues before XYZ refinement:
** A 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** A 334 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** A 382 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 492 HIS
A 550 GLN
A 705 ASN

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3916 r_free = 0.3916 target = 0.089133 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 39)----------------|
| r_work = 0.3573 r_free = 0.3573 target = 0.070946 restraints weight = 35599.019|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 26)----------------|
| r_work = 0.3608 r_free = 0.3608 target = 0.072754 restraints weight = 26389.237|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 32)----------------|
| r_work = 0.3634 r_free = 0.3634 target = 0.074096 restraints weight = 20962.215|
|-----------------------------------------------------------------------------|
r_work (final): 0.3622
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7856
moved from start:          0.4123

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.044   7654  Z= 0.207
  Angle     :  0.691   9.108  10325  Z= 0.356
  Chirality :  0.042   0.147   1215
  Planarity :  0.004   0.043   1358
  Dihedral  :  5.523  22.931   1060
  Min Nonbonded Distance : 2.475

Molprobity Statistics.
  All-atom Clashscore : 16.36
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.03 %
    Favored  : 96.97 %
  Rotamer:
    Outliers :  0.12 %
    Allowed  :  2.71 %
    Favored  : 97.17 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -1.54 (0.25), residues: 991
  helix: -0.52 (0.17), residues: 824
  sheet:  None (None), residues: 0
  loop : -2.90 (0.42), residues: 167

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.020   0.002   TRP A 980 
 HIS   0.005   0.001   HIS A 492 
 PHE   0.021   0.002   PHE A 232 
 TYR   0.010   0.002   TYR A 144 
 ARG   0.006   0.000   ARG A 485 

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

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

  1982 Ramachandran restraints generated.
    991 Oldfield, 0 Emsley, 991 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1982 Ramachandran restraints generated.
    991 Oldfield, 0 Emsley, 991 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  173 residues out of total 812 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 1
    poor density    : 172
  time to evaluate  : 0.887 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  174 MET cc_start: 0.7957 (mmm) cc_final: 0.7560 (mmm)
REVERT: A  180 GLN cc_start: 0.8606 (pm20) cc_final: 0.8303 (pm20)
REVERT: A  241 ILE cc_start: 0.9407 (mt) cc_final: 0.9095 (tt)
REVERT: A  246 ARG cc_start: 0.9398 (mpt-90) cc_final: 0.8795 (mmp80)
REVERT: A  254 ASP cc_start: 0.7976 (p0) cc_final: 0.7597 (p0)
REVERT: A  258 TRP cc_start: 0.8186 (m-90) cc_final: 0.7828 (m-90)
REVERT: A  341 ARG cc_start: 0.7730 (tpt90) cc_final: 0.7402 (mmp80)
REVERT: A  451 GLN cc_start: 0.7251 (tp40) cc_final: 0.5622 (mm-40)
REVERT: A  578 ASP cc_start: 0.8860 (m-30) cc_final: 0.8496 (t0)
REVERT: A  618 ASP cc_start: 0.7718 (m-30) cc_final: 0.7456 (m-30)
REVERT: A  655 LYS cc_start: 0.9208 (tptp) cc_final: 0.8781 (pttp)
REVERT: A  659 GLU cc_start: 0.8981 (mt-10) cc_final: 0.8774 (mt-10)
REVERT: A  666 LYS cc_start: 0.9407 (mtmt) cc_final: 0.9127 (mtpt)
REVERT: A  669 ARG cc_start: 0.8596 (ttp-110) cc_final: 0.8335 (ttp-110)
REVERT: A  709 MET cc_start: 0.8789 (ttm) cc_final: 0.8515 (ttm)
REVERT: A  998 MET cc_start: 0.8996 (tpt) cc_final: 0.8759 (tpp)
REVERT: A 1073 MET cc_start: 0.8271 (mmm) cc_final: 0.7913 (tpt)
REVERT: A 1083 GLU cc_start: 0.8490 (mt-10) cc_final: 0.8043 (mp0)
REVERT: A 1103 LYS cc_start: 0.9078 (mtpt) cc_final: 0.8638 (ttmm)
  outliers start: 1
  outliers final: 0
  residues processed: 173
  average time/residue: 0.2122
  time to fit residues: 49.1547
Evaluate side-chains
  135 residues out of total 812 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 135
  time to evaluate  : 0.891 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 99
   random chunks:
   chunk 95 optimal weight:    3.9990
   chunk 30 optimal weight:    3.9990
   chunk 71 optimal weight:    1.9990
   chunk 25 optimal weight:    0.0000
   chunk 96 optimal weight:    8.9990
   chunk 1 optimal weight:    2.9990
   chunk 3 optimal weight:    3.9990
   chunk 28 optimal weight:    0.8980
   chunk 18 optimal weight:    2.9990
   chunk 55 optimal weight:    0.9980
   chunk 81 optimal weight:    5.9990
   overall best weight:    1.3788

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

Flipped N/Q/H residues before XYZ refinement:
** A 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 382 GLN
A 492 HIS
A 550 GLN
** A 588 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** A 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
A1051 GLN

Total number of N/Q/H flips: 4

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3931 r_free = 0.3931 target = 0.090238 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 48)----------------|
| r_work = 0.3584 r_free = 0.3584 target = 0.071998 restraints weight = 35157.472|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 32)----------------|
| r_work = 0.3618 r_free = 0.3618 target = 0.073787 restraints weight = 26100.332|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 31)----------------|
| r_work = 0.3644 r_free = 0.3644 target = 0.075161 restraints weight = 20808.462|
|-----------------------------------------------------------------------------|
r_work (final): 0.3644
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7811
moved from start:          0.4501

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.038   7654  Z= 0.185
  Angle     :  0.668   9.108  10325  Z= 0.340
  Chirality :  0.041   0.164   1215
  Planarity :  0.004   0.047   1358
  Dihedral  :  5.368  22.138   1060
  Min Nonbonded Distance : 2.478

Molprobity Statistics.
  All-atom Clashscore : 14.28
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.83 %
    Favored  : 97.17 %
  Rotamer:
    Outliers :  0.12 %
    Allowed  :  2.09 %
    Favored  : 97.78 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -1.07 (0.26), residues: 991
  helix: -0.22 (0.17), residues: 821
  sheet:  None (None), residues: 0
  loop : -2.60 (0.44), residues: 170

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.009   0.001   TRP A 258 
 HIS   0.010   0.002   HIS A 187 
 PHE   0.014   0.002   PHE A 232 
 TYR   0.011   0.001   TYR A 692 
 ARG   0.004   0.000   ARG A 485 

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

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

  1982 Ramachandran restraints generated.
    991 Oldfield, 0 Emsley, 991 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1982 Ramachandran restraints generated.
    991 Oldfield, 0 Emsley, 991 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  171 residues out of total 812 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 1
    poor density    : 170
  time to evaluate  : 0.916 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  174 MET cc_start: 0.7958 (mmm) cc_final: 0.7562 (mmm)
REVERT: A  190 MET cc_start: 0.6896 (ttp) cc_final: 0.6121 (ppp)
REVERT: A  195 MET cc_start: 0.8866 (ttp) cc_final: 0.8657 (tmm)
REVERT: A  241 ILE cc_start: 0.9420 (mt) cc_final: 0.9065 (tt)
REVERT: A  246 ARG cc_start: 0.9380 (mpt-90) cc_final: 0.8938 (mmt-90)
REVERT: A  254 ASP cc_start: 0.8000 (p0) cc_final: 0.7648 (p0)
REVERT: A  258 TRP cc_start: 0.8136 (m-90) cc_final: 0.7765 (m-90)
REVERT: A  284 LEU cc_start: 0.9439 (pp) cc_final: 0.8942 (pp)
REVERT: A  451 GLN cc_start: 0.7122 (tp40) cc_final: 0.5487 (mm-40)
REVERT: A  578 ASP cc_start: 0.8879 (m-30) cc_final: 0.8513 (t0)
REVERT: A  618 ASP cc_start: 0.7856 (m-30) cc_final: 0.7617 (m-30)
REVERT: A  655 LYS cc_start: 0.9186 (tptp) cc_final: 0.8780 (pttp)
REVERT: A  659 GLU cc_start: 0.9108 (mt-10) cc_final: 0.8727 (mt-10)
REVERT: A  662 GLN cc_start: 0.8603 (pp30) cc_final: 0.7915 (tm-30)
REVERT: A  666 LYS cc_start: 0.9368 (mtmt) cc_final: 0.8569 (ptpt)
REVERT: A  697 THR cc_start: 0.8986 (p) cc_final: 0.8659 (t)
REVERT: A  698 MET cc_start: 0.8723 (mmm) cc_final: 0.8275 (mmm)
REVERT: A  709 MET cc_start: 0.8789 (ttm) cc_final: 0.8296 (ttm)
REVERT: A 1073 MET cc_start: 0.8206 (mmm) cc_final: 0.7981 (tpt)
REVERT: A 1083 GLU cc_start: 0.8517 (mt-10) cc_final: 0.8070 (mp0)
REVERT: A 1103 LYS cc_start: 0.9029 (mtpt) cc_final: 0.8607 (ttmm)
  outliers start: 1
  outliers final: 0
  residues processed: 171
  average time/residue: 0.2300
  time to fit residues: 52.7327
Evaluate side-chains
  140 residues out of total 812 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 140
  time to evaluate  : 0.848 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 99
   random chunks:
   chunk 84 optimal weight:    4.9990
   chunk 22 optimal weight:    1.9990
   chunk 20 optimal weight:    1.9990
   chunk 55 optimal weight:    9.9990
   chunk 8 optimal weight:    0.9980
   chunk 24 optimal weight:    6.9990
   chunk 72 optimal weight:    0.7980
   chunk 9 optimal weight:    6.9990
   chunk 36 optimal weight:    0.9990
   chunk 13 optimal weight:    2.9990
   chunk 44 optimal weight:    8.9990
   overall best weight:    1.3586

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

Flipped N/Q/H residues before XYZ refinement:
A 179 GLN
** A 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** A 334 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 382 GLN
A 492 HIS
A 550 GLN
** A 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
A1051 GLN

Total number of N/Q/H flips: 5

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3944 r_free = 0.3944 target = 0.090382 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 32)----------------|
| r_work = 0.3603 r_free = 0.3603 target = 0.072200 restraints weight = 35995.573|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 32)----------------|
| r_work = 0.3638 r_free = 0.3638 target = 0.074017 restraints weight = 26695.733|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 34)----------------|
| r_work = 0.3664 r_free = 0.3664 target = 0.075390 restraints weight = 21235.731|
|-----------------------------------------------------------------------------|
r_work (final): 0.3653
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7803
moved from start:          0.4885

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.035   7654  Z= 0.191
  Angle     :  0.677   9.241  10325  Z= 0.343
  Chirality :  0.041   0.140   1215
  Planarity :  0.004   0.045   1358
  Dihedral  :  5.252  24.309   1060
  Min Nonbonded Distance : 2.508

Molprobity Statistics.
  All-atom Clashscore : 14.80
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.13 %
    Favored  : 96.87 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  2.46 %
    Favored  : 97.54 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.68 (0.26), residues: 991
  helix:  0.06 (0.18), residues: 827
  sheet:  None (None), residues: 0
  loop : -2.56 (0.44), residues: 164

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.030   0.003   TRP A 980 
 HIS   0.006   0.001   HIS A 187 
 PHE   0.019   0.002   PHE A 232 
 TYR   0.007   0.001   TYR A 144 
 ARG   0.004   0.000   ARG A 485 

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

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

  1982 Ramachandran restraints generated.
    991 Oldfield, 0 Emsley, 991 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1982 Ramachandran restraints generated.
    991 Oldfield, 0 Emsley, 991 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  172 residues out of total 812 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 172
  time to evaluate  : 0.824 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  174 MET cc_start: 0.7765 (mmm) cc_final: 0.7427 (mmm)
REVERT: A  195 MET cc_start: 0.8825 (ttp) cc_final: 0.8605 (tmm)
REVERT: A  241 ILE cc_start: 0.9395 (mt) cc_final: 0.9054 (tt)
REVERT: A  246 ARG cc_start: 0.9385 (mpt-90) cc_final: 0.8905 (mmt-90)
REVERT: A  254 ASP cc_start: 0.7952 (p0) cc_final: 0.7499 (p0)
REVERT: A  258 TRP cc_start: 0.8123 (m-90) cc_final: 0.7775 (m-90)
REVERT: A  305 GLU cc_start: 0.9001 (mm-30) cc_final: 0.8756 (mm-30)
REVERT: A  386 LYS cc_start: 0.9112 (pttt) cc_final: 0.8862 (tttt)
REVERT: A  451 GLN cc_start: 0.7039 (tp40) cc_final: 0.5382 (mm-40)
REVERT: A  578 ASP cc_start: 0.8864 (m-30) cc_final: 0.8502 (t0)
REVERT: A  655 LYS cc_start: 0.9221 (tptp) cc_final: 0.8813 (pttp)
REVERT: A  659 GLU cc_start: 0.9132 (mt-10) cc_final: 0.8765 (mt-10)
REVERT: A  662 GLN cc_start: 0.8572 (pp30) cc_final: 0.8092 (tm-30)
REVERT: A  666 LYS cc_start: 0.9360 (mtmt) cc_final: 0.8742 (ptpt)
REVERT: A  697 THR cc_start: 0.8949 (p) cc_final: 0.8395 (t)
REVERT: A  698 MET cc_start: 0.8717 (mmm) cc_final: 0.8227 (mmm)
REVERT: A  709 MET cc_start: 0.8803 (ttm) cc_final: 0.8426 (ttm)
REVERT: A  748 MET cc_start: 0.8310 (mmt) cc_final: 0.7994 (mmp)
REVERT: A  799 MET cc_start: 0.9036 (mmt) cc_final: 0.8722 (mmt)
REVERT: A  996 LEU cc_start: 0.9007 (mt) cc_final: 0.8766 (mt)
REVERT: A 1083 GLU cc_start: 0.8496 (mt-10) cc_final: 0.8066 (mp0)
REVERT: A 1094 ASN cc_start: 0.8765 (p0) cc_final: 0.8512 (m-40)
REVERT: A 1103 LYS cc_start: 0.9062 (mtpt) cc_final: 0.8613 (ttmm)
  outliers start: 0
  outliers final: 0
  residues processed: 172
  average time/residue: 0.2163
  time to fit residues: 49.3777
Evaluate side-chains
  136 residues out of total 812 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 136
  time to evaluate  : 0.833 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 99
   random chunks:
   chunk 94 optimal weight:    0.7980
   chunk 22 optimal weight:    3.9990
   chunk 64 optimal weight:    0.9990
   chunk 19 optimal weight:    1.9990
   chunk 76 optimal weight:    8.9990
   chunk 62 optimal weight:    1.9990
   chunk 16 optimal weight:    5.9990
   chunk 97 optimal weight:    1.9990
   chunk 60 optimal weight:    1.9990
   chunk 41 optimal weight:    0.6980
   chunk 78 optimal weight:   10.0000
   overall best weight:    1.2986

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

Flipped N/Q/H residues before XYZ refinement:
** A 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 355 GLN
A 382 GLN
A 492 HIS
A 550 GLN
** A 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 700 ASN
A1051 GLN

Total number of N/Q/H flips: 6

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3938 r_free = 0.3938 target = 0.090415 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 44)----------------|
| r_work = 0.3604 r_free = 0.3604 target = 0.072604 restraints weight = 35291.360|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 34)----------------|
| r_work = 0.3642 r_free = 0.3642 target = 0.074506 restraints weight = 25902.135|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 32)----------------|
| r_work = 0.3670 r_free = 0.3670 target = 0.075930 restraints weight = 20353.958|
|-----------------------------------------------------------------------------|
r_work (final): 0.3664
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7785
moved from start:          0.5119

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.037   7654  Z= 0.188
  Angle     :  0.676  10.167  10325  Z= 0.340
  Chirality :  0.041   0.145   1215
  Planarity :  0.004   0.043   1358
  Dihedral  :  5.173  25.378   1060
  Min Nonbonded Distance : 2.416

Molprobity Statistics.
  All-atom Clashscore : 14.99
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.23 %
    Favored  : 96.77 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  1.60 %
    Favored  : 98.40 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.44 (0.26), residues: 991
  helix:  0.21 (0.18), residues: 830
  sheet:  None (None), residues: 0
  loop : -2.50 (0.44), residues: 161

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.028   0.002   TRP A 503 
 HIS   0.006   0.001   HIS A 492 
 PHE   0.013   0.002   PHE A 232 
 TYR   0.009   0.001   TYR A 144 
 ARG   0.004   0.000   ARG A 416 

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

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

  1982 Ramachandran restraints generated.
    991 Oldfield, 0 Emsley, 991 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1982 Ramachandran restraints generated.
    991 Oldfield, 0 Emsley, 991 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  173 residues out of total 812 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 173
  time to evaluate  : 0.887 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  174 MET cc_start: 0.7885 (mmm) cc_final: 0.7504 (mmm)
REVERT: A  190 MET cc_start: 0.7443 (ptt) cc_final: 0.6917 (ptt)
REVERT: A  195 MET cc_start: 0.8815 (ttp) cc_final: 0.8498 (tmm)
REVERT: A  241 ILE cc_start: 0.9402 (mt) cc_final: 0.9018 (tt)
REVERT: A  246 ARG cc_start: 0.9392 (mpt-90) cc_final: 0.8913 (mmt-90)
REVERT: A  254 ASP cc_start: 0.7890 (p0) cc_final: 0.7518 (p0)
REVERT: A  258 TRP cc_start: 0.8072 (m-90) cc_final: 0.7715 (m-90)
REVERT: A  266 MET cc_start: 0.7560 (mmt) cc_final: 0.7315 (mmt)
REVERT: A  299 ILE cc_start: 0.9077 (mp) cc_final: 0.8860 (mp)
REVERT: A  305 GLU cc_start: 0.8961 (mm-30) cc_final: 0.8746 (mm-30)
REVERT: A  354 GLN cc_start: 0.8533 (tm-30) cc_final: 0.8286 (tm-30)
REVERT: A  386 LYS cc_start: 0.9104 (pttt) cc_final: 0.8866 (tttt)
REVERT: A  451 GLN cc_start: 0.7045 (tp40) cc_final: 0.5264 (mm-40)
REVERT: A  498 GLU cc_start: 0.9352 (mp0) cc_final: 0.9021 (mp0)
REVERT: A  578 ASP cc_start: 0.8854 (m-30) cc_final: 0.8484 (t0)
REVERT: A  587 MET cc_start: 0.1961 (mmm) cc_final: 0.1384 (mmt)
REVERT: A  659 GLU cc_start: 0.9150 (mt-10) cc_final: 0.8829 (pt0)
REVERT: A  662 GLN cc_start: 0.8631 (pp30) cc_final: 0.8121 (tm-30)
REVERT: A  666 LYS cc_start: 0.9438 (mtmt) cc_final: 0.8774 (ptpt)
REVERT: A  697 THR cc_start: 0.8886 (p) cc_final: 0.8519 (t)
REVERT: A  698 MET cc_start: 0.8720 (mmm) cc_final: 0.8205 (mmm)
REVERT: A  748 MET cc_start: 0.8331 (mmt) cc_final: 0.8023 (mmp)
REVERT: A  799 MET cc_start: 0.9050 (mmt) cc_final: 0.8748 (mmt)
REVERT: A 1083 GLU cc_start: 0.8555 (mt-10) cc_final: 0.8152 (mp0)
REVERT: A 1103 LYS cc_start: 0.9051 (mtpt) cc_final: 0.8583 (ttmm)
  outliers start: 0
  outliers final: 0
  residues processed: 173
  average time/residue: 0.2095
  time to fit residues: 48.3712
Evaluate side-chains
  136 residues out of total 812 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 136
  time to evaluate  : 0.863 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 99
   random chunks:
   chunk 71 optimal weight:    8.9990
   chunk 14 optimal weight:    7.9990
   chunk 62 optimal weight:    3.9990
   chunk 43 optimal weight:    8.9990
   chunk 70 optimal weight:    2.9990
   chunk 75 optimal weight:    0.2980
   chunk 28 optimal weight:    2.9990
   chunk 37 optimal weight:    6.9990
   chunk 94 optimal weight:    2.9990
   chunk 6 optimal weight:    9.9990
   chunk 17 optimal weight:    0.9980
   overall best weight:    2.0586

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

Flipped N/Q/H residues before XYZ refinement:
** A 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** A 382 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 492 HIS
** A 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
A1051 GLN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3929 r_free = 0.3929 target = 0.089396 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 42)----------------|
| r_work = 0.3592 r_free = 0.3592 target = 0.071646 restraints weight = 36329.009|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 22)----------------|
| r_work = 0.3627 r_free = 0.3627 target = 0.073449 restraints weight = 26924.390|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 32)----------------|
| r_work = 0.3653 r_free = 0.3653 target = 0.074815 restraints weight = 21370.690|
|-----------------------------------------------------------------------------|
r_work (final): 0.3641
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7804
moved from start:          0.5222

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.034   7654  Z= 0.208
  Angle     :  0.693  10.313  10325  Z= 0.353
  Chirality :  0.042   0.204   1215
  Planarity :  0.004   0.049   1358
  Dihedral  :  5.167  24.877   1060
  Min Nonbonded Distance : 2.434

Molprobity Statistics.
  All-atom Clashscore : 16.56
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.33 %
    Favored  : 96.67 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  0.74 %
    Favored  : 99.26 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.32 (0.26), residues: 991
  helix:  0.30 (0.18), residues: 827
  sheet:  None (None), residues: 0
  loop : -2.46 (0.44), residues: 164

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.045   0.003   TRP A 503 
 HIS   0.005   0.001   HIS A   5 
 PHE   0.018   0.002   PHE A 599 
 TYR   0.008   0.001   TYR A 692 
 ARG   0.004   0.000   ARG A 485 

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

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

  1982 Ramachandran restraints generated.
    991 Oldfield, 0 Emsley, 991 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1982 Ramachandran restraints generated.
    991 Oldfield, 0 Emsley, 991 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  169 residues out of total 812 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 169
  time to evaluate  : 1.040 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  174 MET cc_start: 0.7700 (mmm) cc_final: 0.7380 (mmm)
REVERT: A  190 MET cc_start: 0.7425 (ptt) cc_final: 0.6722 (ptt)
REVERT: A  195 MET cc_start: 0.8725 (ttp) cc_final: 0.8468 (tmm)
REVERT: A  241 ILE cc_start: 0.9366 (mt) cc_final: 0.9062 (tt)
REVERT: A  246 ARG cc_start: 0.9379 (mpt-90) cc_final: 0.8960 (mmt-90)
REVERT: A  254 ASP cc_start: 0.7923 (p0) cc_final: 0.7474 (p0)
REVERT: A  258 TRP cc_start: 0.7995 (m-90) cc_final: 0.7675 (m-90)
REVERT: A  354 GLN cc_start: 0.8471 (tm-30) cc_final: 0.8198 (tm-30)
REVERT: A  386 LYS cc_start: 0.9117 (pttt) cc_final: 0.8882 (tttt)
REVERT: A  451 GLN cc_start: 0.7093 (tp40) cc_final: 0.5280 (mm-40)
REVERT: A  498 GLU cc_start: 0.9346 (mp0) cc_final: 0.9025 (mp0)
REVERT: A  578 ASP cc_start: 0.8883 (m-30) cc_final: 0.8528 (t0)
REVERT: A  659 GLU cc_start: 0.9093 (mt-10) cc_final: 0.8799 (pt0)
REVERT: A  662 GLN cc_start: 0.8591 (pp30) cc_final: 0.8140 (tm-30)
REVERT: A  666 LYS cc_start: 0.9455 (mtmt) cc_final: 0.8802 (ptpt)
REVERT: A  697 THR cc_start: 0.8925 (p) cc_final: 0.8519 (p)
REVERT: A  698 MET cc_start: 0.8730 (mmm) cc_final: 0.8279 (mmm)
REVERT: A  748 MET cc_start: 0.8314 (mmt) cc_final: 0.7984 (mmp)
REVERT: A  799 MET cc_start: 0.9047 (mmt) cc_final: 0.8728 (mmt)
REVERT: A 1083 GLU cc_start: 0.8610 (mt-10) cc_final: 0.8134 (mp0)
REVERT: A 1099 MET cc_start: 0.8540 (mmt) cc_final: 0.8307 (mmt)
REVERT: A 1103 LYS cc_start: 0.9002 (mtpt) cc_final: 0.8555 (ttmm)
  outliers start: 0
  outliers final: 0
  residues processed: 169
  average time/residue: 0.2147
  time to fit residues: 49.1065
Evaluate side-chains
  137 residues out of total 812 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 137
  time to evaluate  : 0.934 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 99
   random chunks:
   chunk 37 optimal weight:    6.9990
   chunk 30 optimal weight:    0.9980
   chunk 93 optimal weight:    9.9990
   chunk 70 optimal weight:    3.9990
   chunk 73 optimal weight:    0.9990
   chunk 38 optimal weight:    0.0670
   chunk 66 optimal weight:    0.8980
   chunk 77 optimal weight:    0.9990
   chunk 92 optimal weight:    8.9990
   chunk 58 optimal weight:    8.9990
   chunk 86 optimal weight:   10.0000
   overall best weight:    0.7922

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

Flipped N/Q/H residues before XYZ refinement:
** A 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 382 GLN
A 492 HIS
** A 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
A1051 GLN

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3973 r_free = 0.3973 target = 0.092116 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 34)----------------|
| r_work = 0.3637 r_free = 0.3637 target = 0.073988 restraints weight = 35304.080|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 30)----------------|
| r_work = 0.3674 r_free = 0.3674 target = 0.075942 restraints weight = 25810.445|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 33)----------------|
| r_work = 0.3704 r_free = 0.3704 target = 0.077458 restraints weight = 20198.924|
|-----------------------------------------------------------------------------|
r_work (final): 0.3695
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7738
moved from start:          0.5598

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.036   7654  Z= 0.174
  Angle     :  0.669   9.588  10325  Z= 0.335
  Chirality :  0.041   0.186   1215
  Planarity :  0.004   0.051   1358
  Dihedral  :  5.101  24.903   1060
  Min Nonbonded Distance : 2.460

Molprobity Statistics.
  All-atom Clashscore : 14.34
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  3.13 %
    Favored  : 96.87 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  0.49 %
    Favored  : 99.51 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.22 (0.27), residues: 991
  helix:  0.38 (0.18), residues: 826
  sheet:  None (None), residues: 0
  loop : -2.48 (0.43), residues: 165

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.021   0.002   TRP A 980 
 HIS   0.006   0.001   HIS A 187 
 PHE   0.014   0.002   PHE A 232 
 TYR   0.008   0.001   TYR A 692 
 ARG   0.004   0.000   ARG A 502 

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

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

  1982 Ramachandran restraints generated.
    991 Oldfield, 0 Emsley, 991 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1982 Ramachandran restraints generated.
    991 Oldfield, 0 Emsley, 991 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  176 residues out of total 812 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 176
  time to evaluate  : 0.912 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  190 MET cc_start: 0.7378 (ptt) cc_final: 0.6634 (ptt)
REVERT: A  195 MET cc_start: 0.8673 (ttp) cc_final: 0.8407 (tmm)
REVERT: A  241 ILE cc_start: 0.9382 (mt) cc_final: 0.9025 (tt)
REVERT: A  246 ARG cc_start: 0.9373 (mpt-90) cc_final: 0.8957 (mpt180)
REVERT: A  254 ASP cc_start: 0.7832 (p0) cc_final: 0.7485 (p0)
REVERT: A  258 TRP cc_start: 0.8022 (m-90) cc_final: 0.7692 (m-90)
REVERT: A  299 ILE cc_start: 0.9038 (mp) cc_final: 0.8830 (mp)
REVERT: A  354 GLN cc_start: 0.8457 (tm-30) cc_final: 0.8181 (tm-30)
REVERT: A  382 GLN cc_start: 0.8807 (mp10) cc_final: 0.8236 (mp10)
REVERT: A  451 GLN cc_start: 0.6894 (tp40) cc_final: 0.5128 (mm-40)
REVERT: A  498 GLU cc_start: 0.9300 (mp0) cc_final: 0.9013 (mp0)
REVERT: A  510 ASP cc_start: 0.8701 (p0) cc_final: 0.7978 (p0)
REVERT: A  578 ASP cc_start: 0.8898 (m-30) cc_final: 0.8496 (t0)
REVERT: A  587 MET cc_start: 0.1807 (mmm) cc_final: 0.1011 (mmt)
REVERT: A  659 GLU cc_start: 0.9155 (mt-10) cc_final: 0.8803 (mt-10)
REVERT: A  697 THR cc_start: 0.8885 (p) cc_final: 0.8485 (t)
REVERT: A  698 MET cc_start: 0.8816 (mmm) cc_final: 0.8324 (mmm)
REVERT: A  748 MET cc_start: 0.8338 (mmt) cc_final: 0.8031 (mmp)
REVERT: A  799 MET cc_start: 0.9033 (mmt) cc_final: 0.8740 (mmt)
REVERT: A 1083 GLU cc_start: 0.8595 (mt-10) cc_final: 0.8139 (mp0)
REVERT: A 1103 LYS cc_start: 0.9011 (mtpt) cc_final: 0.8544 (ttmm)
  outliers start: 0
  outliers final: 0
  residues processed: 176
  average time/residue: 0.2133
  time to fit residues: 49.7157
Evaluate side-chains
  144 residues out of total 812 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 144
  time to evaluate  : 0.914 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 99
   random chunks:
   chunk 31 optimal weight:    3.9990
   chunk 58 optimal weight:    5.9990
   chunk 95 optimal weight:    6.9990
   chunk 11 optimal weight:    0.7980
   chunk 72 optimal weight:    0.6980
   chunk 33 optimal weight:    5.9990
   chunk 76 optimal weight:    0.9990
   chunk 69 optimal weight:    0.8980
   chunk 39 optimal weight:    0.4980
   chunk 14 optimal weight:    5.9990
   chunk 3 optimal weight:    4.9990
   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 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 492 HIS
A 662 GLN
** A 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
A1051 GLN

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.3986 r_free = 0.3986 target = 0.092646 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 37)----------------|
| r_work = 0.3647 r_free = 0.3647 target = 0.074533 restraints weight = 34976.669|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 33)----------------|
| r_work = 0.3685 r_free = 0.3685 target = 0.076508 restraints weight = 25670.516|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 31)----------------|
| r_work = 0.3715 r_free = 0.3715 target = 0.077973 restraints weight = 20152.200|
|-----------------------------------------------------------------------------|
r_work (final): 0.3711
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7712
moved from start:          0.5783

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.032   7654  Z= 0.175
  Angle     :  0.675  10.968  10325  Z= 0.337
  Chirality :  0.041   0.176   1215
  Planarity :  0.004   0.056   1358
  Dihedral  :  4.993  24.875   1060
  Min Nonbonded Distance : 2.428

Molprobity Statistics.
  All-atom Clashscore : 14.86
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.93 %
    Favored  : 97.07 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  0.49 %
    Favored  : 99.51 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole: -0.09 (0.27), residues: 991
  helix:  0.47 (0.18), residues: 828
  sheet:  None (None), residues: 0
  loop : -2.45 (0.44), residues: 163

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.069   0.004   TRP A 503 
 HIS   0.006   0.002   HIS A 492 
 PHE   0.011   0.001   PHE A 232 
 TYR   0.005   0.001   TYR A 144 
 ARG   0.007   0.000   ARG A 762 

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

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

  1982 Ramachandran restraints generated.
    991 Oldfield, 0 Emsley, 991 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1982 Ramachandran restraints generated.
    991 Oldfield, 0 Emsley, 991 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  173 residues out of total 812 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 173
  time to evaluate  : 0.840 
Fit side-chains
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
   revert: symmetry clash
REVERT: A  190 MET cc_start: 0.7559 (ptt) cc_final: 0.7000 (ptt)
REVERT: A  195 MET cc_start: 0.8614 (ttp) cc_final: 0.8267 (tmm)
REVERT: A  241 ILE cc_start: 0.9384 (mt) cc_final: 0.9072 (tt)
REVERT: A  246 ARG cc_start: 0.9368 (mpt-90) cc_final: 0.8961 (mpt180)
REVERT: A  254 ASP cc_start: 0.7872 (p0) cc_final: 0.7414 (p0)
REVERT: A  258 TRP cc_start: 0.7919 (m-90) cc_final: 0.7622 (m-90)
REVERT: A  266 MET cc_start: 0.7176 (mmt) cc_final: 0.6960 (mmt)
REVERT: A  299 ILE cc_start: 0.9053 (mp) cc_final: 0.8851 (mp)
REVERT: A  355 GLN cc_start: 0.8640 (pt0) cc_final: 0.8367 (tm-30)
REVERT: A  451 GLN cc_start: 0.6884 (tp40) cc_final: 0.5127 (mm-40)
REVERT: A  578 ASP cc_start: 0.8898 (m-30) cc_final: 0.8495 (t0)
REVERT: A  587 MET cc_start: 0.1779 (mmm) cc_final: 0.1074 (mmt)
REVERT: A  588 GLN cc_start: 0.7463 (mp10) cc_final: 0.7219 (mp10)
REVERT: A  591 MET cc_start: 0.8426 (tpt) cc_final: 0.8219 (tpt)
REVERT: A  697 THR cc_start: 0.8865 (p) cc_final: 0.8485 (t)
REVERT: A  698 MET cc_start: 0.8754 (mmm) cc_final: 0.8327 (mmm)
REVERT: A  709 MET cc_start: 0.8903 (ttm) cc_final: 0.8646 (ttm)
REVERT: A  748 MET cc_start: 0.8354 (mmt) cc_final: 0.8028 (mmp)
REVERT: A  799 MET cc_start: 0.9018 (mmt) cc_final: 0.8733 (mmt)
REVERT: A 1083 GLU cc_start: 0.8572 (mt-10) cc_final: 0.8125 (mp0)
REVERT: A 1099 MET cc_start: 0.8964 (mmt) cc_final: 0.8729 (mmt)
REVERT: A 1103 LYS cc_start: 0.8995 (mtpt) cc_final: 0.8524 (ttmm)
  outliers start: 0
  outliers final: 0
  residues processed: 173
  average time/residue: 0.2089
  time to fit residues: 47.9926
Evaluate side-chains
  139 residues out of total 812 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 139
  time to evaluate  : 0.903 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 99
   random chunks:
   chunk 19 optimal weight:    6.9990
   chunk 83 optimal weight:    0.9990
   chunk 6 optimal weight:   10.0000
   chunk 15 optimal weight:    0.0010
   chunk 5 optimal weight:    0.9990
   chunk 2 optimal weight:    2.9990
   chunk 58 optimal weight:    3.9990
   chunk 47 optimal weight:   10.0000
   chunk 9 optimal weight:    0.9990
   chunk 97 optimal weight:    5.9990
   chunk 55 optimal weight:    0.0370
   overall best weight:    0.6070

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

Flipped N/Q/H residues before XYZ refinement:
** A 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
** A 343 GLN ** both conformations clash, **PLEASE CHECK MANUALLY**
A 382 GLN
A 492 HIS
** A 685 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
A1051 GLN

Total number of N/Q/H flips: 3

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4015 r_free = 0.4015 target = 0.094461 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 46)----------------|
| r_work = 0.3691 r_free = 0.3691 target = 0.076554 restraints weight = 35307.087|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 2; iterations = 33)----------------|
| r_work = 0.3727 r_free = 0.3727 target = 0.078442 restraints weight = 26354.146|
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 3; iterations = 32)----------------|
| r_work = 0.3754 r_free = 0.3754 target = 0.079879 restraints weight = 20960.136|
|-----------------------------------------------------------------------------|
r_work (final): 0.3747
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.7698
moved from start:          0.6065

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.034   7654  Z= 0.167
  Angle     :  0.661  10.935  10325  Z= 0.329
  Chirality :  0.041   0.158   1215
  Planarity :  0.004   0.043   1358
  Dihedral  :  4.903  24.622   1060
  Min Nonbonded Distance : 2.467

Molprobity Statistics.
  All-atom Clashscore : 14.47
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  2.83 %
    Favored  : 97.17 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  0.37 %
    Favored  : 99.63 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z (Ramachandran plot Z-score):
Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores for whole/helix/sheet/loop are scaled independently;
therefore, the values are not related in a simple manner.
  whole:  0.04 (0.27), residues: 991
  helix:  0.55 (0.18), residues: 828
  sheet:  None (None), residues: 0
  loop : -2.32 (0.43), residues: 163

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 TRP   0.059   0.003   TRP A 503 
 HIS   0.007   0.001   HIS A 492 
 PHE   0.015   0.001   PHE A 817 
 TYR   0.005   0.001   TYR A 144 
 ARG   0.006   0.000   ARG A 832 
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 2487.52 seconds
wall clock time: 45 minutes 30.79 seconds (2730.79 seconds total)