Starting phenix.real_space_refine
on Fri Aug 22 21:15:57 2025 by dcliebschner
===============================================================================

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

  Found model, /net/cci-nas-00/data/ceres_data/8j88_36063/08_2025/8j88_36063.cif
  Found real_map, /net/cci-nas-00/data/ceres_data/8j88_36063/08_2025/8j88_36063.map

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

  Adding command-line PHIL:
  -------------------------
    refinement.macro_cycles=10
    scattering_table=electron
    resolution=3.49
    write_initial_geo_file=False

Final processed PHIL parameters:
-------------------------------------------------------------------------------
  data_manager {
    model {
      file = "/net/cci-nas-00/data/ceres_data/8j88_36063/08_2025/8j88_36063.cif"
    }
    default_model = "/net/cci-nas-00/data/ceres_data/8j88_36063/08_2025/8j88_36063.cif"
    real_map_files = "/net/cci-nas-00/data/ceres_data/8j88_36063/08_2025/8j88_36063.map"
    default_real_map = "/net/cci-nas-00/data/ceres_data/8j88_36063/08_2025/8j88_36063.map"
  }
  resolution = 3.49
  write_initial_geo_file = False
  refinement {
    macro_cycles = 10
  }


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

Validating inputs
Origin is already at (0, 0, 0), no shifts will be applied
-------------------------------------------------------------------------------
Processing inputs
*****************
Set random seed
  Set to: 0
Set model cs if undefined
Decide on map wrapping
  Map wrapping is set to: False
Normalize map: mean=0, sd=1
  Input map: mean=  -0.000 sd=   0.005
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      22      5.16       5
     C    5058      2.51       5
     N    1346      2.21       5
     O    1420      1.98       5
    sf(0) = scattering factor at diffraction angle 0.
Process input model

  Symmetric amino acids flipped. Time to flip 12 residue(s): 0.00s

  Monomer Library directory:
    "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib"
  Total number of atoms: 7846
  Number of models: 1
  Model: ""
    Number of chains: 1
    Chain: "A"
      Number of atoms: 3923
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 477, 3923
          Classifications: {'peptide': 477}
          Link IDs: {'PTRANS': 22, 'TRANS': 454}
  Restraints were copied for chains:
    B
  Time building chain proxies: 2.55, per 1000 atoms: 0.33
  Number of scatterers: 7846
  At special positions: 0
  Unit cell: (148.57, 77.19, 108.73, 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      22     16.00
     O    1420      8.00
     N    1346      7.00
     C    5058      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: 0.61
  Conformation dependent library (CDL) restraints added in 463.3 milliseconds
  
  Enol-peptide restraints added in 1.4 microseconds
  

  1900 Ramachandran restraints generated.
    950 Oldfield, 0 Emsley, 950 emsley8k and 0 Phi/Psi/2.
  Adding C-beta torsion restraints...
  Number of C-beta restraints generated:  1812

  Finding SS restraints...
    Secondary structure from input PDB file:
      36 helices and 10 sheets defined
      47.3% alpha, 6.5% beta
      0 base pairs and 0 stacking pairs defined.
    Time for finding SS restraints: 0.17
  Creating SS restraints...
    Processing helix  chain 'A' and resid 716 through 729
      removed outlier: 3.720A  pdb=" N   LYS A 720 " --> pdb=" O   ARG A 716 " (cutoff:3.500A)
      removed outlier: 3.673A  pdb=" N   GLY A 724 " --> pdb=" O   LYS A 720 " (cutoff:3.500A)
      removed outlier: 3.637A  pdb=" N   GLY A 725 " --> pdb=" O   ILE A 721 " (cutoff:3.500A)
      removed outlier: 3.959A  pdb=" N   VAL A 726 " --> pdb=" O   LEU A 722 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 738 through 750
    Processing helix  chain 'A' and resid 754 through 766
    Processing helix  chain 'A' and resid 806 through 814
      removed outlier: 3.668A  pdb=" N   THR A 812 " --> pdb=" O   GLU A 808 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 816 through 821
    Processing helix  chain 'A' and resid 866 through 877
    Processing helix  chain 'A' and resid 882 through 893
      removed outlier: 3.594A  pdb=" N   LEU A 886 " --> pdb=" O   LYS A 882 " (cutoff:3.500A)
      removed outlier: 3.740A  pdb=" N   LYS A 891 " --> pdb=" O   HIS A 887 " (cutoff:3.500A)
      removed outlier: 3.563A  pdb=" N   HIS A 892 " --> pdb=" O   TYR A 888 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 942 through 953
      removed outlier: 3.695A  pdb=" N   TYR A 946 " --> pdb=" O   PRO A 942 " (cutoff:3.500A)
      removed outlier: 3.574A  pdb=" N   ILE A 947 " --> pdb=" O   THR A 943 " (cutoff:3.500A)
      removed outlier: 3.520A  pdb=" N   GLU A 948 " --> pdb=" O   VAL A 944 " (cutoff:3.500A)
      removed outlier: 3.935A  pdb=" N   LYS A 951 " --> pdb=" O   ILE A 947 " (cutoff:3.500A)
      removed outlier: 4.162A  pdb=" N   SER A 953 " --> pdb=" O   SER A 949 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 953 through 960
      removed outlier: 3.572A  pdb=" N   THR A 958 " --> pdb=" O   SER A 954 " (cutoff:3.500A)
      removed outlier: 4.295A  pdb=" N   PHE A 959 " --> pdb=" O   ASN A 955 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 979 through 981
      No H-bonds generated for 'chain 'A' and resid 979 through 981'
    Processing helix  chain 'A' and resid 982 through 987
      removed outlier: 4.381A  pdb=" N   VAL A 987 " --> pdb=" O   LEU A 983 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 998 through 1003
    Processing helix  chain 'A' and resid 1028 through 1070
      Proline residue:  A1037  - end of helix
      removed outlier: 3.771A  pdb=" N   GLN A1044 " --> pdb=" O   ARG A1040 " (cutoff:3.500A)
      removed outlier: 3.770A  pdb=" N   LEU A1056 " --> pdb=" O   ALA A1052 " (cutoff:3.500A)
      removed outlier: 3.577A  pdb=" N   ASN A1069 " --> pdb=" O   VAL A1065 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 1084 through 1089
      removed outlier: 3.604A  pdb=" N   LEU A1089 " --> pdb=" O   ALA A1085 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 1109 through 1119
      removed outlier: 3.502A  pdb=" N   ASN A1114 " --> pdb=" O   ILE A1110 " (cutoff:3.500A)
      removed outlier: 3.744A  pdb=" N   GLN A1115 " --> pdb=" O   GLU A1111 " (cutoff:3.500A)
      removed outlier: 3.740A  pdb=" N   GLN A1119 " --> pdb=" O   GLN A1115 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 1129 through 1133
      removed outlier: 3.805A  pdb=" N   LEU A1133 " --> pdb=" O   ALA A1130 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 1134 through 1158
      removed outlier: 3.674A  pdb=" N   ILE A1145 " --> pdb=" O   ARG A1141 " (cutoff:3.500A)
      removed outlier: 3.797A  pdb=" N   LYS A1146 " --> pdb=" O   VAL A1142 " (cutoff:3.500A)
    Processing helix  chain 'A' and resid 1166 through 1187
      removed outlier: 3.518A  pdb=" N   LEU A1171 " --> pdb=" O   ALA A1167 " (cutoff:3.500A)
      removed outlier: 3.527A  pdb=" N   GLU A1172 " --> pdb=" O   SER A1168 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 717 through 729
      removed outlier: 3.673A  pdb=" N   GLY B 724 " --> pdb=" O   LYS B 720 " (cutoff:3.500A)
      removed outlier: 3.638A  pdb=" N   GLY B 725 " --> pdb=" O   ILE B 721 " (cutoff:3.500A)
      removed outlier: 3.960A  pdb=" N   VAL B 726 " --> pdb=" O   LEU B 722 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 738 through 750
    Processing helix  chain 'B' and resid 754 through 766
    Processing helix  chain 'B' and resid 806 through 814
      removed outlier: 3.669A  pdb=" N   THR B 812 " --> pdb=" O   GLU B 808 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 816 through 821
    Processing helix  chain 'B' and resid 866 through 877
    Processing helix  chain 'B' and resid 882 through 893
      removed outlier: 3.594A  pdb=" N   LEU B 886 " --> pdb=" O   LYS B 882 " (cutoff:3.500A)
      removed outlier: 3.740A  pdb=" N   LYS B 891 " --> pdb=" O   HIS B 887 " (cutoff:3.500A)
      removed outlier: 3.563A  pdb=" N   HIS B 892 " --> pdb=" O   TYR B 888 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 942 through 953
      removed outlier: 3.695A  pdb=" N   TYR B 946 " --> pdb=" O   PRO B 942 " (cutoff:3.500A)
      removed outlier: 3.574A  pdb=" N   ILE B 947 " --> pdb=" O   THR B 943 " (cutoff:3.500A)
      removed outlier: 3.520A  pdb=" N   GLU B 948 " --> pdb=" O   VAL B 944 " (cutoff:3.500A)
      removed outlier: 3.935A  pdb=" N   LYS B 951 " --> pdb=" O   ILE B 947 " (cutoff:3.500A)
      removed outlier: 4.162A  pdb=" N   SER B 953 " --> pdb=" O   SER B 949 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 953 through 960
      removed outlier: 3.572A  pdb=" N   THR B 958 " --> pdb=" O   SER B 954 " (cutoff:3.500A)
      removed outlier: 4.295A  pdb=" N   PHE B 959 " --> pdb=" O   ASN B 955 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 979 through 981
      No H-bonds generated for 'chain 'B' and resid 979 through 981'
    Processing helix  chain 'B' and resid 982 through 987
      removed outlier: 4.381A  pdb=" N   VAL B 987 " --> pdb=" O   LEU B 983 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 998 through 1003
    Processing helix  chain 'B' and resid 1028 through 1070
      Proline residue:  B1037  - end of helix
      removed outlier: 3.771A  pdb=" N   GLN B1044 " --> pdb=" O   ARG B1040 " (cutoff:3.500A)
      removed outlier: 3.771A  pdb=" N   LEU B1056 " --> pdb=" O   ALA B1052 " (cutoff:3.500A)
      removed outlier: 3.578A  pdb=" N   ASN B1069 " --> pdb=" O   VAL B1065 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 1084 through 1089
      removed outlier: 3.603A  pdb=" N   LEU B1089 " --> pdb=" O   ALA B1085 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 1109 through 1119
      removed outlier: 3.502A  pdb=" N   ASN B1114 " --> pdb=" O   ILE B1110 " (cutoff:3.500A)
      removed outlier: 3.744A  pdb=" N   GLN B1115 " --> pdb=" O   GLU B1111 " (cutoff:3.500A)
      removed outlier: 3.740A  pdb=" N   GLN B1119 " --> pdb=" O   GLN B1115 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 1129 through 1133
      removed outlier: 3.805A  pdb=" N   LEU B1133 " --> pdb=" O   ALA B1130 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 1134 through 1158
      removed outlier: 3.673A  pdb=" N   ILE B1145 " --> pdb=" O   ARG B1141 " (cutoff:3.500A)
      removed outlier: 3.799A  pdb=" N   LYS B1146 " --> pdb=" O   VAL B1142 " (cutoff:3.500A)
    Processing helix  chain 'B' and resid 1166 through 1187
      removed outlier: 3.519A  pdb=" N   LEU B1171 " --> pdb=" O   ALA B1167 " (cutoff:3.500A)
      removed outlier: 3.527A  pdb=" N   GLU B1172 " --> pdb=" O   SER B1168 " (cutoff:3.500A)
    Processing sheet with id=AA1, first strand: chain 'A' and resid 736 through 737
      removed outlier: 3.951A  pdb=" N   GLN A 804 " --> pdb=" O   ILE A 780 " (cutoff:3.500A)
    Processing sheet with id=AA2, first strand: chain 'A' and resid 826 through 827
    Processing sheet with id=AA3, first strand: chain 'A' and resid 909 through 913
      removed outlier: 3.689A  pdb=" N   PHE A 913 " --> pdb=" O   TYR A 916 " (cutoff:3.500A)
      removed outlier: 4.190A  pdb=" N   TYR A 917 " --> pdb=" O   LEU A1009 " (cutoff:3.500A)
      removed outlier: 3.909A  pdb=" N   SER A 919 " --> pdb=" O   ASN A1007 " (cutoff:3.500A)
      removed outlier: 3.714A  pdb=" N   ASN A1007 " --> pdb=" O   SER A 919 " (cutoff:3.500A)
    Processing sheet with id=AA4, first strand: chain 'A' and resid 922 through 926
      removed outlier: 6.120A  pdb=" N   THR A 922 " --> pdb=" O   THR A 935 " (cutoff:3.500A)
      removed outlier: 3.637A  pdb=" N   SER A 926 " --> pdb=" O   ILE A 931 " (cutoff:3.500A)
      removed outlier: 3.676A  pdb=" N   ILE A 931 " --> pdb=" O   SER A 926 " (cutoff:3.500A)
      removed outlier: 3.684A  pdb=" N   ILE A 934 " --> pdb=" O   ILE A 974 " (cutoff:3.500A)
      removed outlier: 4.040A  pdb=" N   ILE A 974 " --> pdb=" O   ILE A 934 " (cutoff:3.500A)
    Processing sheet with id=AA5, first strand: chain 'A' and resid 1015 through 1016
    Processing sheet with id=AA6, first strand: chain 'B' and resid 736 through 737
      removed outlier: 3.951A  pdb=" N   GLN B 804 " --> pdb=" O   ILE B 780 " (cutoff:3.500A)
    Processing sheet with id=AA7, first strand: chain 'B' and resid 826 through 827
    Processing sheet with id=AA8, first strand: chain 'B' and resid 909 through 913
      removed outlier: 3.689A  pdb=" N   PHE B 913 " --> pdb=" O   TYR B 916 " (cutoff:3.500A)
      removed outlier: 4.190A  pdb=" N   TYR B 917 " --> pdb=" O   LEU B1009 " (cutoff:3.500A)
      removed outlier: 3.910A  pdb=" N   SER B 919 " --> pdb=" O   ASN B1007 " (cutoff:3.500A)
      removed outlier: 3.715A  pdb=" N   ASN B1007 " --> pdb=" O   SER B 919 " (cutoff:3.500A)
    Processing sheet with id=AA9, first strand: chain 'B' and resid 922 through 926
      removed outlier: 6.121A  pdb=" N   THR B 922 " --> pdb=" O   THR B 935 " (cutoff:3.500A)
      removed outlier: 3.638A  pdb=" N   SER B 926 " --> pdb=" O   ILE B 931 " (cutoff:3.500A)
      removed outlier: 3.675A  pdb=" N   ILE B 931 " --> pdb=" O   SER B 926 " (cutoff:3.500A)
      removed outlier: 3.683A  pdb=" N   ILE B 934 " --> pdb=" O   ILE B 974 " (cutoff:3.500A)
      removed outlier: 4.039A  pdb=" N   ILE B 974 " --> pdb=" O   ILE B 934 " (cutoff:3.500A)
    Processing sheet with id=AB1, first strand: chain 'B' and resid 1015 through 1016

    288 hydrogen bonds defined for protein.
    810 hydrogen bond angles defined for protein.
    Restraints generated for nucleic acids:
      0 hydrogen bonds
      0 hydrogen bond angles
      0 basepair planarities
      0 basepair parallelities
      0 stacking parallelities
  Total time for adding SS restraints: 1.02

  Time building geometry restraints manager: 0.84 seconds

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

  Histogram of bond lengths:
        1.23 -     1.35: 2524
        1.35 -     1.46: 1928
        1.46 -     1.58: 3554
        1.58 -     1.70: 0
        1.70 -     1.82: 38
  Bond restraints: 8044
  Sorted by residual:
  bond pdb=" C   SER B1162 "
       pdb=" N   PRO B1163 "
    ideal  model  delta    sigma   weight residual
    1.334  1.364 -0.030 2.34e-02 1.83e+03 1.69e+00
  bond pdb=" C   SER A1162 "
       pdb=" N   PRO A1163 "
    ideal  model  delta    sigma   weight residual
    1.334  1.363 -0.030 2.34e-02 1.83e+03 1.59e+00
  bond pdb=" C   ARG A 900 "
       pdb=" N   PRO A 901 "
    ideal  model  delta    sigma   weight residual
    1.330  1.342 -0.012 1.25e-02 6.40e+03 9.81e-01
  bond pdb=" C   ARG B 900 "
       pdb=" N   PRO B 901 "
    ideal  model  delta    sigma   weight residual
    1.330  1.342 -0.012 1.25e-02 6.40e+03 9.29e-01
  bond pdb=" C   LEU A 937 "
       pdb=" N   PRO A 938 "
    ideal  model  delta    sigma   weight residual
    1.331  1.343 -0.011 1.21e-02 6.83e+03 8.76e-01
  ... (remaining 8039 not shown)

  Histogram of bond angle deviations from ideal:
        0.00 -     1.85: 10710
        1.85 -     3.70: 138
        3.70 -     5.55: 16
        5.55 -     7.41: 2
        7.41 -     9.26: 8
  Bond angle restraints: 10874
  Sorted by residual:
  angle pdb=" CB  MET B 957 "
        pdb=" CG  MET B 957 "
        pdb=" SD  MET B 957 "
      ideal   model   delta    sigma   weight residual
     112.70  121.96   -9.26 3.00e+00 1.11e-01 9.52e+00
  angle pdb=" CB  MET A 957 "
        pdb=" CG  MET A 957 "
        pdb=" SD  MET A 957 "
      ideal   model   delta    sigma   weight residual
     112.70  121.93   -9.23 3.00e+00 1.11e-01 9.48e+00
  angle pdb=" CA  LEU B1159 "
        pdb=" CB  LEU B1159 "
        pdb=" CG  LEU B1159 "
      ideal   model   delta    sigma   weight residual
     116.30  125.37   -9.07 3.50e+00 8.16e-02 6.71e+00
  angle pdb=" CA  LEU A1159 "
        pdb=" CB  LEU A1159 "
        pdb=" CG  LEU A1159 "
      ideal   model   delta    sigma   weight residual
     116.30  125.34   -9.04 3.50e+00 8.16e-02 6.68e+00
  angle pdb=" CA  LEU B1126 "
        pdb=" CB  LEU B1126 "
        pdb=" CG  LEU B1126 "
      ideal   model   delta    sigma   weight residual
     116.30  125.00   -8.70 3.50e+00 8.16e-02 6.18e+00
  ... (remaining 10869 not shown)

  Histogram of dihedral angle deviations from ideal:
        0.00 -    15.66: 4413
       15.66 -    31.31: 353
       31.31 -    46.97: 74
       46.97 -    62.62: 4
       62.62 -    78.28: 6
  Dihedral angle restraints: 4850
    sinusoidal: 2026
      harmonic: 2824
  Sorted by residual:
  dihedral pdb=" CA  THR A1123 "
           pdb=" C   THR A1123 "
           pdb=" N   TYR A1124 "
           pdb=" CA  TYR A1124 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  160.23   19.77     0      5.00e+00 4.00e-02 1.56e+01
  dihedral pdb=" CA  THR B1123 "
           pdb=" C   THR B1123 "
           pdb=" N   TYR B1124 "
           pdb=" CA  TYR B1124 "
      ideal   model   delta  harmonic     sigma   weight residual
     180.00  160.28   19.72     0      5.00e+00 4.00e-02 1.56e+01
  dihedral pdb=" CA  PRO B 938 "
           pdb=" C   PRO B 938 "
           pdb=" N   LEU B 939 "
           pdb=" CA  LEU B 939 "
      ideal   model   delta  harmonic     sigma   weight residual
    -180.00 -164.90  -15.10     0      5.00e+00 4.00e-02 9.12e+00
  ... (remaining 4847 not shown)

  Histogram of chiral volume deviations from ideal:
       0.000 -    0.028: 676
       0.028 -    0.056: 314
       0.056 -    0.084: 103
       0.084 -    0.112: 50
       0.112 -    0.141: 17
  Chirality restraints: 1160
  Sorted by residual:
  chirality pdb=" CB  VAL A 838 "
            pdb=" CA  VAL A 838 "
            pdb=" CG1 VAL A 838 "
            pdb=" CG2 VAL A 838 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.63   -2.77    0.14 2.00e-01 2.50e+01 4.94e-01
  chirality pdb=" CB  VAL B 838 "
            pdb=" CA  VAL B 838 "
            pdb=" CG1 VAL B 838 "
            pdb=" CG2 VAL B 838 "
    both_signs  ideal   model   delta    sigma   weight residual
      False     -2.63   -2.77    0.14 2.00e-01 2.50e+01 4.64e-01
  chirality pdb=" CA  SER B1162 "
            pdb=" N   SER B1162 "
            pdb=" C   SER B1162 "
            pdb=" CB  SER B1162 "
    both_signs  ideal   model   delta    sigma   weight residual
      False      2.51    2.38    0.13 2.00e-01 2.50e+01 4.13e-01
  ... (remaining 1157 not shown)

  Planarity restraints: 1388
  Sorted by residual:
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   LEU B 937 "    0.031 5.00e-02 4.00e+02   4.65e-02 3.46e+00
        pdb=" N   PRO B 938 "   -0.080 5.00e-02 4.00e+02
        pdb=" CA  PRO B 938 "    0.024 5.00e-02 4.00e+02
        pdb=" CD  PRO B 938 "    0.026 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   LEU A 937 "   -0.030 5.00e-02 4.00e+02   4.62e-02 3.41e+00
        pdb=" N   PRO A 938 "    0.080 5.00e-02 4.00e+02
        pdb=" CA  PRO A 938 "   -0.024 5.00e-02 4.00e+02
        pdb=" CD  PRO A 938 "   -0.026 5.00e-02 4.00e+02
                                 delta    sigma   weight rms_deltas residual
  plane pdb=" C   ARG B 900 "   -0.027 5.00e-02 4.00e+02   4.05e-02 2.62e+00
        pdb=" N   PRO B 901 "    0.070 5.00e-02 4.00e+02
        pdb=" CA  PRO B 901 "   -0.021 5.00e-02 4.00e+02
        pdb=" CD  PRO B 901 "   -0.022 5.00e-02 4.00e+02
  ... (remaining 1385 not shown)

  Histogram of nonbonded interaction distances:
        2.20 -     2.74: 662
        2.74 -     3.28: 7950
        3.28 -     3.82: 12752
        3.82 -     4.36: 14599
        4.36 -     4.90: 24565
  Nonbonded interactions: 60528
  Sorted by model distance:
  nonbonded pdb=" OG  SER B1071 "
            pdb=" OE1 GLU B1073 "
     model   vdw
     2.205 3.040
  nonbonded pdb=" OG  SER A1071 "
            pdb=" OE1 GLU A1073 "
     model   vdw
     2.205 3.040
  nonbonded pdb=" OH  TYR B1043 "
            pdb=" OE1 GLU B1173 "
     model   vdw
     2.271 3.040
  nonbonded pdb=" OH  TYR A1043 "
            pdb=" OE1 GLU A1173 "
     model   vdw
     2.272 3.040
  nonbonded pdb=" O   THR A1100 "
            pdb=" OG  SER A1104 "
     model   vdw
     2.285 3.040
  ... (remaining 60523 not shown)

  NOTE: a complete listing of the restraints can be obtained by requesting
        output of .geo file.
Find NCS groups from input model
Time spend for trying shortcut: 0.01
Found NCS groups:
ncs_group {
  reference = chain 'A'
  selection = chain 'B'
}

Set up NCS constraints
  No NCS constraints will be used in refinement.
Set refine NCS operators
Adjust number of macro_cycles
  Number of macro_cycles: 10
Reset NCS operators
Extract rigid body selections
Check and reset occupancies
  Occupancies: min=1.00 max=1.00 mean=1.00
Load rotamer database and sin/cos tables
Set ADP refinement strategy
  ADPs will be refined as individual isotropic
Make a string to write initial .geo file
Internal consistency checks
Time:
  Set random seed:                         0.000
  Set model cs if undefined:               0.000
  Decide on map wrapping:                  0.010
  Normalize map: mean=0, sd=1:             6.800
  Set stop_for_unknowns flag:              0.000
  Assert model is a single copy model:     0.000
  Assert all atoms have isotropic ADPs:    0.010
  Construct map_model_manager:             0.000
  Extract box with map and model:          0.120
  Check model and map are aligned:         0.020
  Set scattering table:                    0.030
  Process input model:                     8.190
  Find NCS groups from input model:        0.050
  Set up NCS constraints:                  0.010
  Set refine NCS operators:                0.010
  Adjust number of macro_cycles:           0.000
  Reset NCS operators:                     0.000
  Extract rigid body selections:           0.000
  Check and reset occupancies:             0.000
  Load rotamer database and sin/cos tables:1.420
  Set ADP refinement strategy:             0.000
  Make a string to write initial .geo file:0.000
  Internal consistency checks:             0.000
  Total:   16.670
-------------------------------------------------------------------------------
Set refinement monitor
**********************
-------------------------------------------------------------------------------
Setup refinement engine
***********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.5784
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      :  0.002   0.030   8044  Z= 0.103
  Angle     :  0.562   9.258  10874  Z= 0.290
  Chirality :  0.040   0.141   1160
  Planarity :  0.004   0.047   1388
  Dihedral  : 11.869  78.275   3038
  Min Nonbonded Distance : 2.205

Molprobity Statistics.
  All-atom Clashscore : 5.67
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.84 %
    Favored  : 95.16 %
  Rotamer:
    Outliers :  0.00 %
    Allowed  :  0.24 %
    Favored  : 99.76 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.95 (0.27), residues: 950
  helix: -0.25 (0.27), residues: 374
  sheet: -0.36 (0.53), residues: 124
  loop : -0.94 (0.28), residues: 452

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.004   0.000   ARG B1039 
 TYR   0.019   0.001   TYR B1079 
 PHE   0.017   0.001   PHE B 913 
 TRP   0.004   0.001   TRP A1189 
 HIS   0.002   0.001   HIS A1078 

Details of bonding type rmsd
  covalent geometry    : bond        0.00191 ( 8044)
  covalent geometry    : angle       0.56173 (10874)
  hydrogen bonds       : bond        0.29301 (  288)
  hydrogen bonds       : angle       8.69086 (  810)

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

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

  1900 Ramachandran restraints generated.
    950 Oldfield, 0 Emsley, 950 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1900 Ramachandran restraints generated.
    950 Oldfield, 0 Emsley, 950 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  72 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 72
  time to evaluate  : 0.309 
Fit side-chains
  outliers start: 0
  outliers final: 0
  residues processed: 72
  average time/residue: 0.0862
  time to fit residues: 8.7636
Evaluate side-chains
  51 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 0
    poor density    : 51
  time to evaluate  : 0.309 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Rotamers are restrained with sigma=5.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 94
   random chunks:
   chunk 49 optimal weight:    0.9990
   chunk 53 optimal weight:    7.9990
   chunk 5 optimal weight:    0.9990
   chunk 33 optimal weight:    4.9990
   chunk 65 optimal weight:    0.7980
   chunk 62 optimal weight:    0.5980
   chunk 51 optimal weight:    0.8980
   chunk 38 optimal weight:    0.5980
   chunk 61 optimal weight:    2.9990
   chunk 45 optimal weight:    0.9980
   chunk 74 optimal weight:    1.9990
   overall best weight:    0.7780

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

Flipped N/Q/H residues before XYZ refinement:
** A 930 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** A1001 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B1001 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
B1012 HIS
B1014 ASN

Total number of N/Q/H flips: 2

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4746 r_free = 0.4746 target = 0.124481 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 42)----------------|
| r_work = 0.4414 r_free = 0.4414 target = 0.107976 restraints weight = 40275.387|
|-----------------------------------------------------------------------------|
r_work (start): 0.4384 rms_B_bonded: 6.86
r_work (final): 0.4384
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.6016
moved from start:          0.1913

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.024   8044  Z= 0.123
  Angle     :  0.573   8.452  10874  Z= 0.290
  Chirality :  0.042   0.142   1160
  Planarity :  0.004   0.042   1388
  Dihedral  :  3.920  17.676   1072
  Min Nonbonded Distance : 2.598

Molprobity Statistics.
  All-atom Clashscore : 8.86
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.63 %
    Favored  : 95.37 %
  Rotamer:
    Outliers :  0.59 %
    Allowed  :  6.52 %
    Favored  : 92.89 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.35 (0.28), residues: 950
  helix:  0.73 (0.27), residues: 390
  sheet: -0.21 (0.53), residues: 126
  loop : -1.09 (0.29), residues: 434

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.005   0.000   ARG A1039 
 TYR   0.016   0.002   TYR B1043 
 PHE   0.015   0.001   PHE B 913 
 TRP   0.022   0.002   TRP A 856 
 HIS   0.006   0.001   HIS A1051 

Details of bonding type rmsd
  covalent geometry    : bond        0.00253 ( 8044)
  covalent geometry    : angle       0.57286 (10874)
  hydrogen bonds       : bond        0.04963 (  288)
  hydrogen bonds       : angle       5.30538 (  810)

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

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

  1900 Ramachandran restraints generated.
    950 Oldfield, 0 Emsley, 950 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1900 Ramachandran restraints generated.
    950 Oldfield, 0 Emsley, 950 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  64 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 59
  time to evaluate  : 0.217 
Fit side-chains
REVERT: B  756 MET cc_start: 0.8132 (OUTLIER) cc_final: 0.7856 (tpp)
REVERT: B  903 ASN cc_start: 0.8057 (m-40) cc_final: 0.7707 (t0)
  outliers start: 5
  outliers final: 2
  residues processed: 62
  average time/residue: 0.0754
  time to fit residues: 6.7491
Evaluate side-chains
  53 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 3
    poor density    : 50
  time to evaluate  : 0.291 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  756 MET
Chi-restraints excluded: chain B residue  750 PHE
Chi-restraints excluded: chain B residue  756 MET
Rotamers are restrained with sigma=4.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 94
   random chunks:
   chunk 38 optimal weight:    0.9980
   chunk 26 optimal weight:    4.9990
   chunk 17 optimal weight:    0.0030
   chunk 13 optimal weight:    4.9990
   chunk 87 optimal weight:    4.9990
   chunk 31 optimal weight:    0.6980
   chunk 81 optimal weight:    1.9990
   chunk 39 optimal weight:    0.0470
   chunk 32 optimal weight:    0.7980
   chunk 6 optimal weight:    2.9990
   chunk 18 optimal weight:    5.9990
   overall best weight:    0.5088

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

Flipped N/Q/H residues before XYZ refinement:
A 930 ASN
** A1001 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B1001 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4729 r_free = 0.4729 target = 0.124285 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 57)----------------|
| r_work = 0.4397 r_free = 0.4397 target = 0.108030 restraints weight = 42310.353|
|-----------------------------------------------------------------------------|
r_work (start): 0.4342 rms_B_bonded: 7.13
r_work (final): 0.4342
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.6052
moved from start:          0.2325

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.025   8044  Z= 0.096
  Angle     :  0.504   8.532  10874  Z= 0.255
  Chirality :  0.041   0.127   1160
  Planarity :  0.004   0.040   1388
  Dihedral  :  3.741  18.828   1072
  Min Nonbonded Distance : 2.632

Molprobity Statistics.
  All-atom Clashscore : 6.76
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  4.63 %
    Favored  : 95.37 %
  Rotamer:
    Outliers :  0.59 %
    Allowed  :  9.72 %
    Favored  : 89.69 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.12 (0.28), residues: 950
  helix:  1.28 (0.28), residues: 376
  sheet: -0.48 (0.52), residues: 122
  loop : -1.14 (0.29), residues: 452

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.004   0.000   ARG A1039 
 TYR   0.017   0.001   TYR A 888 
 PHE   0.019   0.001   PHE B 913 
 TRP   0.012   0.001   TRP A 856 
 HIS   0.004   0.001   HIS A1051 

Details of bonding type rmsd
  covalent geometry    : bond        0.00197 ( 8044)
  covalent geometry    : angle       0.50362 (10874)
  hydrogen bonds       : bond        0.04177 (  288)
  hydrogen bonds       : angle       4.70616 (  810)

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

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

  1900 Ramachandran restraints generated.
    950 Oldfield, 0 Emsley, 950 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1900 Ramachandran restraints generated.
    950 Oldfield, 0 Emsley, 950 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  63 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 58
  time to evaluate  : 0.314 
Fit side-chains
REVERT: A  775 LEU cc_start: 0.6429 (mp) cc_final: 0.6017 (tp)
REVERT: A  957 MET cc_start: 0.5518 (tpt) cc_final: 0.4647 (mmm)
REVERT: B  903 ASN cc_start: 0.8044 (m-40) cc_final: 0.7797 (t0)
REVERT: B  957 MET cc_start: 0.6638 (tpt) cc_final: 0.6171 (mmm)
REVERT: B 1026 ASN cc_start: 0.8204 (p0) cc_final: 0.7886 (p0)
  outliers start: 5
  outliers final: 3
  residues processed: 59
  average time/residue: 0.0655
  time to fit residues: 5.6994
Evaluate side-chains
  54 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 3
    poor density    : 51
  time to evaluate  : 0.301 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  756 MET
Chi-restraints excluded: chain A residue  958 THR
Chi-restraints excluded: chain B residue 1047 LEU
Rotamers are restrained with sigma=4.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 94
   random chunks:
   chunk 46 optimal weight:    1.9990
   chunk 72 optimal weight:    0.0980
   chunk 65 optimal weight:    5.9990
   chunk 9 optimal weight:    0.4980
   chunk 82 optimal weight:    0.8980
   chunk 51 optimal weight:    0.6980
   chunk 78 optimal weight:    2.9990
   chunk 33 optimal weight:    0.9990
   chunk 15 optimal weight:    0.7980
   chunk 5 optimal weight:    5.9990
   chunk 92 optimal weight:    0.4980
   overall best weight:    0.5180

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

Flipped N/Q/H residues before XYZ refinement:
** A1001 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B1001 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 0

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4747 r_free = 0.4747 target = 0.124345 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 45)----------------|
| r_work = 0.4424 r_free = 0.4424 target = 0.108272 restraints weight = 42397.285|
|-----------------------------------------------------------------------------|
r_work (start): 0.4387 rms_B_bonded: 6.76
r_work (final): 0.4387
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.6040
moved from start:          0.2771

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.025   8044  Z= 0.092
  Angle     :  0.486   8.238  10874  Z= 0.247
  Chirality :  0.041   0.150   1160
  Planarity :  0.004   0.041   1388
  Dihedral  :  3.723  19.769   1072
  Min Nonbonded Distance : 2.641

Molprobity Statistics.
  All-atom Clashscore : 6.76
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  5.05 %
    Favored  : 94.95 %
  Rotamer:
    Outliers :  0.83 %
    Allowed  : 11.02 %
    Favored  : 88.15 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole:  0.05 (0.29), residues: 950
  helix:  1.45 (0.29), residues: 380
  sheet: -0.58 (0.53), residues: 118
  loop : -1.02 (0.29), residues: 452

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.005   0.000   ARG A1039 
 TYR   0.009   0.001   TYR B 769 
 PHE   0.026   0.001   PHE A1164 
 TRP   0.008   0.001   TRP A 856 
 HIS   0.003   0.001   HIS A 748 

Details of bonding type rmsd
  covalent geometry    : bond        0.00192 ( 8044)
  covalent geometry    : angle       0.48633 (10874)
  hydrogen bonds       : bond        0.03557 (  288)
  hydrogen bonds       : angle       4.35678 (  810)

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

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

  1900 Ramachandran restraints generated.
    950 Oldfield, 0 Emsley, 950 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1900 Ramachandran restraints generated.
    950 Oldfield, 0 Emsley, 950 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  65 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 7
    poor density    : 58
  time to evaluate  : 0.354 
Fit side-chains
REVERT: A  775 LEU cc_start: 0.6306 (mp) cc_final: 0.5794 (tp)
REVERT: A  900 ARG cc_start: 0.7937 (ptp-170) cc_final: 0.7450 (ptp-170)
  outliers start: 7
  outliers final: 3
  residues processed: 63
  average time/residue: 0.0675
  time to fit residues: 6.2599
Evaluate side-chains
  52 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 3
    poor density    : 49
  time to evaluate  : 0.252 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  880 ASN
Chi-restraints excluded: chain A residue 1047 LEU
Chi-restraints excluded: chain A residue 1070 GLU
Rotamers are restrained with sigma=3.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 94
   random chunks:
   chunk 7 optimal weight:    0.8980
   chunk 75 optimal weight:   10.0000
   chunk 22 optimal weight:    0.9990
   chunk 79 optimal weight:    3.9990
   chunk 15 optimal weight:    1.9990
   chunk 47 optimal weight:    5.9990
   chunk 41 optimal weight:    0.4980
   chunk 44 optimal weight:    1.9990
   chunk 9 optimal weight:    0.9980
   chunk 56 optimal weight:    1.9990
   chunk 0 optimal weight:    5.9990
   overall best weight:    1.0784

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

Flipped N/Q/H residues before XYZ refinement:
** A1001 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
B 753 HIS
** B1001 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B1192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4717 r_free = 0.4717 target = 0.121662 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 53)----------------|
| r_work = 0.4356 r_free = 0.4356 target = 0.104542 restraints weight = 40993.044|
|-----------------------------------------------------------------------------|
r_work (start): 0.4325 rms_B_bonded: 7.04
r_work (final): 0.4325
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.6237
moved from start:          0.3802

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.026   8044  Z= 0.132
  Angle     :  0.565   8.976  10874  Z= 0.287
  Chirality :  0.042   0.150   1160
  Planarity :  0.005   0.060   1388
  Dihedral  :  4.183  20.415   1072
  Min Nonbonded Distance : 2.617

Molprobity Statistics.
  All-atom Clashscore : 10.33
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  6.32 %
    Favored  : 93.68 %
  Rotamer:
    Outliers :  1.78 %
    Allowed  : 11.26 %
    Favored  : 86.97 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.19 (0.28), residues: 950
  helix:  1.09 (0.28), residues: 386
  sheet: -0.36 (0.55), residues: 104
  loop : -1.13 (0.28), residues: 460

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.005   0.000   ARG B1039 
 TYR   0.019   0.002   TYR A1038 
 PHE   0.019   0.001   PHE B 913 
 TRP   0.009   0.001   TRP A1189 
 HIS   0.004   0.001   HIS B1051 

Details of bonding type rmsd
  covalent geometry    : bond        0.00285 ( 8044)
  covalent geometry    : angle       0.56498 (10874)
  hydrogen bonds       : bond        0.03931 (  288)
  hydrogen bonds       : angle       4.50603 (  810)

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

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

  1900 Ramachandran restraints generated.
    950 Oldfield, 0 Emsley, 950 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1900 Ramachandran restraints generated.
    950 Oldfield, 0 Emsley, 950 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  68 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 15
    poor density    : 53
  time to evaluate  : 0.273 
Fit side-chains
REVERT: A  900 ARG cc_start: 0.8037 (ptp-170) cc_final: 0.7606 (ptp-170)
REVERT: A 1076 LEU cc_start: 0.7427 (OUTLIER) cc_final: 0.7174 (pp)
  outliers start: 15
  outliers final: 4
  residues processed: 67
  average time/residue: 0.0664
  time to fit residues: 6.6430
Evaluate side-chains
  52 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 5
    poor density    : 47
  time to evaluate  : 0.197 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  756 MET
Chi-restraints excluded: chain A residue  880 ASN
Chi-restraints excluded: chain A residue 1076 LEU
Chi-restraints excluded: chain B residue  750 PHE
Chi-restraints excluded: chain B residue  838 VAL
Rotamers are restrained with sigma=3.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 94
   random chunks:
   chunk 46 optimal weight:    0.9990
   chunk 64 optimal weight:    0.2980
   chunk 5 optimal weight:    0.9990
   chunk 33 optimal weight:    0.8980
   chunk 42 optimal weight:    2.9990
   chunk 83 optimal weight:    8.9990
   chunk 40 optimal weight:    1.9990
   chunk 2 optimal weight:    3.9990
   chunk 66 optimal weight:    0.9980
   chunk 23 optimal weight:    0.2980
   chunk 8 optimal weight:    6.9990
   overall best weight:    0.6982

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

Flipped N/Q/H residues before XYZ refinement:
** A1001 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B1001 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 0

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4737 r_free = 0.4737 target = 0.122699 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 40)----------------|
| r_work = 0.4379 r_free = 0.4379 target = 0.105739 restraints weight = 40640.309|
|-----------------------------------------------------------------------------|
r_work (start): 0.4347 rms_B_bonded: 7.00
r_work (final): 0.4347
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.6190
moved from start:          0.4028

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.024   8044  Z= 0.102
  Angle     :  0.551  15.396  10874  Z= 0.270
  Chirality :  0.041   0.138   1160
  Planarity :  0.004   0.042   1388
  Dihedral  :  3.978  20.828   1072
  Min Nonbonded Distance : 2.636

Molprobity Statistics.
  All-atom Clashscore : 7.78
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  5.58 %
    Favored  : 94.42 %
  Rotamer:
    Outliers :  1.66 %
    Allowed  : 12.32 %
    Favored  : 86.02 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.07 (0.29), residues: 950
  helix:  1.24 (0.29), residues: 386
  sheet: -0.32 (0.50), residues: 132
  loop : -1.14 (0.30), residues: 432

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG B 900 
 TYR   0.017   0.001   TYR A 888 
 PHE   0.007   0.001   PHE A 809 
 TRP   0.006   0.001   TRP A1189 
 HIS   0.004   0.001   HIS B1051 

Details of bonding type rmsd
  covalent geometry    : bond        0.00219 ( 8044)
  covalent geometry    : angle       0.55110 (10874)
  hydrogen bonds       : bond        0.03514 (  288)
  hydrogen bonds       : angle       4.30335 (  810)

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

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

  1900 Ramachandran restraints generated.
    950 Oldfield, 0 Emsley, 950 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1900 Ramachandran restraints generated.
    950 Oldfield, 0 Emsley, 950 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  65 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 14
    poor density    : 51
  time to evaluate  : 0.325 
Fit side-chains
REVERT: A  775 LEU cc_start: 0.6283 (mp) cc_final: 0.5752 (tp)
REVERT: A  900 ARG cc_start: 0.8207 (ptp-170) cc_final: 0.7779 (ptp-170)
REVERT: A 1076 LEU cc_start: 0.7528 (OUTLIER) cc_final: 0.7308 (pp)
  outliers start: 14
  outliers final: 7
  residues processed: 62
  average time/residue: 0.0588
  time to fit residues: 5.6420
Evaluate side-chains
  58 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 8
    poor density    : 50
  time to evaluate  : 0.316 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  750 PHE
Chi-restraints excluded: chain A residue  756 MET
Chi-restraints excluded: chain A residue  838 VAL
Chi-restraints excluded: chain A residue 1047 LEU
Chi-restraints excluded: chain A residue 1073 GLU
Chi-restraints excluded: chain A residue 1076 LEU
Chi-restraints excluded: chain B residue  838 VAL
Chi-restraints excluded: chain B residue 1076 LEU
Rotamers are restrained with sigma=2.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 94
   random chunks:
   chunk 10 optimal weight:    3.9990
   chunk 42 optimal weight:    2.9990
   chunk 33 optimal weight:    1.9990
   chunk 46 optimal weight:    1.9990
   chunk 64 optimal weight:    0.9990
   chunk 74 optimal weight:    3.9990
   chunk 2 optimal weight:    0.9990
   chunk 67 optimal weight:    7.9990
   chunk 87 optimal weight:    5.9990
   chunk 56 optimal weight:    0.9990
   chunk 35 optimal weight:    0.4980
   overall best weight:    1.0988

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

Flipped N/Q/H residues before XYZ refinement:
** A1001 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B1001 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
B1051 HIS

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4692 r_free = 0.4692 target = 0.120281 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 45)----------------|
| r_work = 0.4335 r_free = 0.4335 target = 0.103513 restraints weight = 40846.784|
|-----------------------------------------------------------------------------|
r_work (start): 0.4303 rms_B_bonded: 6.91
r_work (final): 0.4303
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.6273
moved from start:          0.4686

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.003   0.025   8044  Z= 0.131
  Angle     :  0.582  12.745  10874  Z= 0.291
  Chirality :  0.043   0.178   1160
  Planarity :  0.004   0.055   1388
  Dihedral  :  4.278  21.646   1072
  Min Nonbonded Distance : 2.626

Molprobity Statistics.
  All-atom Clashscore : 11.35
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  6.74 %
    Favored  : 93.26 %
  Rotamer:
    Outliers :  1.30 %
    Allowed  : 13.39 %
    Favored  : 85.31 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.26 (0.28), residues: 950
  helix:  1.06 (0.28), residues: 388
  sheet: -0.38 (0.49), residues: 132
  loop : -1.25 (0.30), residues: 430

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.003   0.000   ARG B 736 
 TYR   0.022   0.002   TYR A1029 
 PHE   0.025   0.001   PHE B 750 
 TRP   0.008   0.001   TRP A1189 
 HIS   0.004   0.001   HIS A1051 

Details of bonding type rmsd
  covalent geometry    : bond        0.00287 ( 8044)
  covalent geometry    : angle       0.58179 (10874)
  hydrogen bonds       : bond        0.03714 (  288)
  hydrogen bonds       : angle       4.41126 (  810)

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

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

  1900 Ramachandran restraints generated.
    950 Oldfield, 0 Emsley, 950 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1900 Ramachandran restraints generated.
    950 Oldfield, 0 Emsley, 950 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  64 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 11
    poor density    : 53
  time to evaluate  : 0.301 
Fit side-chains
   revert: symmetry clash
REVERT: A  900 ARG cc_start: 0.7995 (ptp-170) cc_final: 0.7585 (ptp-170)
REVERT: A 1076 LEU cc_start: 0.7493 (OUTLIER) cc_final: 0.7253 (pp)
REVERT: B  775 LEU cc_start: 0.5934 (mp) cc_final: 0.5487 (tp)
REVERT: B 1073 GLU cc_start: 0.7496 (OUTLIER) cc_final: 0.6159 (tt0)
  outliers start: 11
  outliers final: 7
  residues processed: 62
  average time/residue: 0.0617
  time to fit residues: 5.7568
Evaluate side-chains
  59 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 9
    poor density    : 50
  time to evaluate  : 0.313 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  756 MET
Chi-restraints excluded: chain A residue  838 VAL
Chi-restraints excluded: chain A residue 1047 LEU
Chi-restraints excluded: chain A residue 1073 GLU
Chi-restraints excluded: chain A residue 1076 LEU
Chi-restraints excluded: chain B residue  838 VAL
Chi-restraints excluded: chain B residue 1070 GLU
Chi-restraints excluded: chain B residue 1073 GLU
Chi-restraints excluded: chain B residue 1076 LEU
Rotamers are restrained with sigma=2.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 94
   random chunks:
   chunk 36 optimal weight:    1.9990
   chunk 9 optimal weight:    0.8980
   chunk 27 optimal weight:    6.9990
   chunk 1 optimal weight:    2.9990
   chunk 86 optimal weight:    0.4980
   chunk 78 optimal weight:    3.9990
   chunk 23 optimal weight:    0.9980
   chunk 63 optimal weight:    0.4980
   chunk 33 optimal weight:    1.9990
   chunk 37 optimal weight:    0.3980
   chunk 69 optimal weight:    1.9990
   overall best weight:    0.6580

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

Flipped N/Q/H residues before XYZ refinement:
** A1001 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**
** B1001 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 0

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4718 r_free = 0.4718 target = 0.121437 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 44)----------------|
| r_work = 0.4364 r_free = 0.4364 target = 0.104807 restraints weight = 41047.464|
|-----------------------------------------------------------------------------|
r_work (start): 0.4332 rms_B_bonded: 6.93
r_work (final): 0.4332
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.6217
moved from start:          0.4801

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.033   8044  Z= 0.104
  Angle     :  0.552  11.653  10874  Z= 0.274
  Chirality :  0.042   0.135   1160
  Planarity :  0.004   0.039   1388
  Dihedral  :  4.065  20.716   1072
  Min Nonbonded Distance : 2.624

Molprobity Statistics.
  All-atom Clashscore : 9.05
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  5.68 %
    Favored  : 94.32 %
  Rotamer:
    Outliers :  1.42 %
    Allowed  : 13.74 %
    Favored  : 84.83 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.13 (0.29), residues: 950
  helix:  1.20 (0.28), residues: 386
  sheet: -0.34 (0.49), residues: 132
  loop : -1.19 (0.30), residues: 432

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG B1066 
 TYR   0.017   0.001   TYR A 888 
 PHE   0.022   0.001   PHE B 750 
 TRP   0.005   0.001   TRP A1189 
 HIS   0.004   0.001   HIS A1051 

Details of bonding type rmsd
  covalent geometry    : bond        0.00226 ( 8044)
  covalent geometry    : angle       0.55199 (10874)
  hydrogen bonds       : bond        0.03485 (  288)
  hydrogen bonds       : angle       4.23225 (  810)

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

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

  1900 Ramachandran restraints generated.
    950 Oldfield, 0 Emsley, 950 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1900 Ramachandran restraints generated.
    950 Oldfield, 0 Emsley, 950 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  66 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 12
    poor density    : 54
  time to evaluate  : 0.238 
Fit side-chains
REVERT: A  900 ARG cc_start: 0.8184 (ptp-170) cc_final: 0.7957 (ptp-170)
REVERT: A 1076 LEU cc_start: 0.7548 (OUTLIER) cc_final: 0.7306 (pp)
REVERT: B 1073 GLU cc_start: 0.7434 (OUTLIER) cc_final: 0.6138 (tt0)
  outliers start: 12
  outliers final: 8
  residues processed: 64
  average time/residue: 0.0674
  time to fit residues: 6.3488
Evaluate side-chains
  60 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 10
    poor density    : 50
  time to evaluate  : 0.296 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  750 PHE
Chi-restraints excluded: chain A residue  756 MET
Chi-restraints excluded: chain A residue  838 VAL
Chi-restraints excluded: chain A residue 1047 LEU
Chi-restraints excluded: chain A residue 1073 GLU
Chi-restraints excluded: chain A residue 1076 LEU
Chi-restraints excluded: chain B residue  838 VAL
Chi-restraints excluded: chain B residue 1070 GLU
Chi-restraints excluded: chain B residue 1073 GLU
Chi-restraints excluded: chain B residue 1076 LEU
Rotamers are restrained with sigma=1.50
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 94
   random chunks:
   chunk 52 optimal weight:    7.9990
   chunk 20 optimal weight:    6.9990
   chunk 57 optimal weight:    2.9990
   chunk 79 optimal weight:    0.6980
   chunk 38 optimal weight:    0.8980
   chunk 64 optimal weight:    0.9980
   chunk 91 optimal weight:    0.9990
   chunk 50 optimal weight:    5.9990
   chunk 80 optimal weight:    1.9990
   chunk 81 optimal weight:    0.9980
   chunk 72 optimal weight:    0.2980
   overall best weight:    0.7780

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

Flipped N/Q/H residues before XYZ refinement:
** A1001 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 0

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4705 r_free = 0.4705 target = 0.120531 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 43)----------------|
| r_work = 0.4352 r_free = 0.4352 target = 0.104066 restraints weight = 40596.425|
|-----------------------------------------------------------------------------|
r_work (start): 0.4321 rms_B_bonded: 6.85
r_work (final): 0.4321
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.6243
moved from start:          0.5187

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.030   8044  Z= 0.111
  Angle     :  0.561  10.018  10874  Z= 0.279
  Chirality :  0.042   0.160   1160
  Planarity :  0.004   0.042   1388
  Dihedral  :  4.077  19.854   1072
  Min Nonbonded Distance : 2.603

Molprobity Statistics.
  All-atom Clashscore : 9.37
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  7.16 %
    Favored  : 92.84 %
  Rotamer:
    Outliers :  1.07 %
    Allowed  : 14.22 %
    Favored  : 84.72 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.15 (0.29), residues: 950
  helix:  1.29 (0.29), residues: 378
  sheet: -0.10 (0.52), residues: 122
  loop : -1.34 (0.29), residues: 450

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG B 736 
 TYR   0.017   0.001   TYR A 888 
 PHE   0.024   0.001   PHE B 913 
 TRP   0.005   0.001   TRP A1189 
 HIS   0.004   0.001   HIS B1078 

Details of bonding type rmsd
  covalent geometry    : bond        0.00245 ( 8044)
  covalent geometry    : angle       0.56101 (10874)
  hydrogen bonds       : bond        0.03445 (  288)
  hydrogen bonds       : angle       4.19185 (  810)

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

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

  1900 Ramachandran restraints generated.
    950 Oldfield, 0 Emsley, 950 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1900 Ramachandran restraints generated.
    950 Oldfield, 0 Emsley, 950 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  67 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 9
    poor density    : 58
  time to evaluate  : 0.247 
Fit side-chains
REVERT: A 1073 GLU cc_start: 0.6842 (OUTLIER) cc_final: 0.5813 (tt0)
REVERT: A 1076 LEU cc_start: 0.7430 (OUTLIER) cc_final: 0.7197 (pp)
REVERT: B  775 LEU cc_start: 0.5719 (mp) cc_final: 0.5389 (tp)
REVERT: B  893 LYS cc_start: 0.9074 (mptt) cc_final: 0.8745 (mptt)
REVERT: B  962 GLU cc_start: 0.7647 (tp30) cc_final: 0.7129 (tp30)
REVERT: B 1026 ASN cc_start: 0.8320 (p0) cc_final: 0.7971 (p0)
REVERT: B 1073 GLU cc_start: 0.7393 (OUTLIER) cc_final: 0.6129 (tt0)
  outliers start: 9
  outliers final: 5
  residues processed: 65
  average time/residue: 0.0560
  time to fit residues: 5.5588
Evaluate side-chains
  62 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 8
    poor density    : 54
  time to evaluate  : 0.313 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  756 MET
Chi-restraints excluded: chain A residue  838 VAL
Chi-restraints excluded: chain A residue 1073 GLU
Chi-restraints excluded: chain A residue 1076 LEU
Chi-restraints excluded: chain B residue  838 VAL
Chi-restraints excluded: chain B residue 1070 GLU
Chi-restraints excluded: chain B residue 1073 GLU
Chi-restraints excluded: chain B residue 1076 LEU
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 94
   random chunks:
   chunk 33 optimal weight:    3.9990
   chunk 57 optimal weight:    1.9990
   chunk 12 optimal weight:    2.9990
   chunk 8 optimal weight:    0.0970
   chunk 49 optimal weight:    3.9990
   chunk 37 optimal weight:    2.9990
   chunk 72 optimal weight:    7.9990
   chunk 45 optimal weight:    0.9980
   chunk 56 optimal weight:    0.6980
   chunk 61 optimal weight:    0.9980
   chunk 65 optimal weight:    0.5980
   overall best weight:    0.6778

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

Flipped N/Q/H residues before XYZ refinement:
** A1001 ASN ** both conformations clash, **PLEASE CHECK MANUALLY**

Total number of N/Q/H flips: 0

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4714 r_free = 0.4714 target = 0.120882 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 39)----------------|
| r_work = 0.4361 r_free = 0.4361 target = 0.104420 restraints weight = 40710.683|
|-----------------------------------------------------------------------------|
r_work (start): 0.4329 rms_B_bonded: 6.91
r_work (final): 0.4329
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.6222
moved from start:          0.5343

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.031   8044  Z= 0.103
  Angle     :  0.551   9.820  10874  Z= 0.274
  Chirality :  0.042   0.154   1160
  Planarity :  0.004   0.045   1388
  Dihedral  :  3.988  19.949   1072
  Min Nonbonded Distance : 2.607

Molprobity Statistics.
  All-atom Clashscore : 8.99
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  6.32 %
    Favored  : 93.68 %
  Rotamer:
    Outliers :  0.95 %
    Allowed  : 14.22 %
    Favored  : 84.83 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.06 (0.29), residues: 950
  helix:  1.36 (0.29), residues: 374
  sheet: -0.08 (0.52), residues: 122
  loop : -1.24 (0.29), residues: 454

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG B1087 
 TYR   0.017   0.001   TYR A 888 
 PHE   0.027   0.001   PHE B 913 
 TRP   0.005   0.001   TRP A1189 
 HIS   0.004   0.001   HIS A1051 

Details of bonding type rmsd
  covalent geometry    : bond        0.00225 ( 8044)
  covalent geometry    : angle       0.55072 (10874)
  hydrogen bonds       : bond        0.03403 (  288)
  hydrogen bonds       : angle       4.11480 (  810)

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

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

  1900 Ramachandran restraints generated.
    950 Oldfield, 0 Emsley, 950 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Re-set Ramachandran plot restraints
***********************************
  favored: oldfield
  allowed: oldfield
  outlier: oldfield

  1900 Ramachandran restraints generated.
    950 Oldfield, 0 Emsley, 950 emsley8k and 0 Phi/Psi/2.
-------------------------------------------------------------------------------
Optimize residue side-chains
****************************
Evaluate side-chains
  61 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 8
    poor density    : 53
  time to evaluate  : 0.350 
Fit side-chains
REVERT: A  900 ARG cc_start: 0.8323 (ptp-170) cc_final: 0.7935 (ptp-170)
REVERT: A 1073 GLU cc_start: 0.6848 (OUTLIER) cc_final: 0.5777 (tt0)
REVERT: A 1076 LEU cc_start: 0.7448 (OUTLIER) cc_final: 0.7220 (pp)
REVERT: B  893 LYS cc_start: 0.9103 (mptt) cc_final: 0.8774 (mptt)
REVERT: B  962 GLU cc_start: 0.7623 (tp30) cc_final: 0.7342 (pm20)
REVERT: B 1026 ASN cc_start: 0.8368 (p0) cc_final: 0.8137 (p0)
REVERT: B 1073 GLU cc_start: 0.7412 (OUTLIER) cc_final: 0.6036 (tt0)
  outliers start: 8
  outliers final: 4
  residues processed: 60
  average time/residue: 0.0728
  time to fit residues: 6.6183
Evaluate side-chains
  60 residues out of total 844 (non-[ALA,GLY,PRO]) need to be fit.
    rotamer outliers: 7
    poor density    : 53
  time to evaluate  : 0.313 
-------------------------------------------------------------------------------
Set rotamer restraints
**********************
Chi-restraints excluded: chain A residue  838 VAL
Chi-restraints excluded: chain A residue 1073 GLU
Chi-restraints excluded: chain A residue 1076 LEU
Chi-restraints excluded: chain B residue  838 VAL
Chi-restraints excluded: chain B residue 1070 GLU
Chi-restraints excluded: chain B residue 1073 GLU
Chi-restraints excluded: chain B residue 1076 LEU
Rotamers are restrained with sigma=1.00
-------------------------------------------------------------------------------
XYZ refinement
**************
Weight determination summary:
   number of chunks: 94
   random chunks:
   chunk 26 optimal weight:    2.9990
   chunk 75 optimal weight:    0.5980
   chunk 12 optimal weight:    0.8980
   chunk 81 optimal weight:    1.9990
   chunk 13 optimal weight:    0.9980
   chunk 57 optimal weight:    2.9990
   chunk 23 optimal weight:    0.8980
   chunk 5 optimal weight:    5.9990
   chunk 64 optimal weight:    3.9990
   chunk 45 optimal weight:    0.8980
   chunk 58 optimal weight:    0.4980
   overall best weight:    0.7580

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

Flipped N/Q/H residues before XYZ refinement:
B1014 ASN

Total number of N/Q/H flips: 1

-------------------------------------------------------------------------------
ADP refinement
**************
|-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------|
| r_work = 0.4700 r_free = 0.4700 target = 0.120037 restraints weight = None  |
|-----------------------------------------------------------------------------|
|-group b-factor refinement (macro cycle = 1; iterations = 44)----------------|
| r_work = 0.4349 r_free = 0.4349 target = 0.103674 restraints weight = 40480.511|
|-----------------------------------------------------------------------------|
r_work (start): 0.4317 rms_B_bonded: 6.86
r_work (final): 0.4317
-------------------------------------------------------------------------------
Occupancy refinement
********************
-------------------------------------------------------------------------------
Overall statistics
******************
model-to-map fit, CC_mask: 0.6253
moved from start:          0.5673

Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2
Deviations from Ideal Values - rmsd, rmsZ for bonds and angles.
  Bond      :  0.002   0.031   8044  Z= 0.110
  Angle     :  0.559   9.541  10874  Z= 0.279
  Chirality :  0.042   0.159   1160
  Planarity :  0.004   0.044   1388
  Dihedral  :  4.051  19.947   1072
  Min Nonbonded Distance : 2.604

Molprobity Statistics.
  All-atom Clashscore : 9.56
  Ramachandran Plot:
    Outliers :  0.00 %
    Allowed  :  7.05 %
    Favored  : 92.95 %
  Rotamer:
    Outliers :  1.07 %
    Allowed  : 14.57 %
    Favored  : 84.36 %
  Cbeta Deviations :  0.00 %
  Peptide Plane:
    Cis-proline     : 0.00 %
    Cis-general     : 0.00 %
    Twisted Proline : 0.00 %
    Twisted General : 0.00 %

Rama-Z values with (uncertainties):
Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2.
Scores below are scaled independently, so they aren not related in a simple way.
  whole: -0.05 (0.28), residues: 950
  helix:  1.31 (0.29), residues: 374
  sheet:  0.35 (0.57), residues: 102
  loop : -1.27 (0.28), residues: 474

Max deviation from planes:
   Type  MaxDev  MeanDev LineInFile
 ARG   0.002   0.000   ARG B1087 
 TYR   0.018   0.001   TYR A 888 
 PHE   0.028   0.001   PHE B 913 
 TRP   0.008   0.001   TRP A1170 
 HIS   0.004   0.001   HIS B1078 

Details of bonding type rmsd
  covalent geometry    : bond        0.00241 ( 8044)
  covalent geometry    : angle       0.55878 (10874)
  hydrogen bonds       : bond        0.03391 (  288)
  hydrogen bonds       : angle       4.11322 (  810)
Origin is already at (0, 0, 0), no shifts will be applied

===============================================================================
Job complete
usr+sys time: 1676.45 seconds
wall clock time: 29 minutes 31.51 seconds (1771.51 seconds total)