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 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
 ###############################################################
 User: maly  Run date: 27/ 5/2020 Run time: 02:03:59 


 Please reference: Collaborative Computational Project, Number 4. 2011.
 "Overview of the CCP4 suite and current developments". Acta Cryst. D67, 235-242.
 as well as any specific reference in the program write-up.


 $TEXT:Reference1: $$ Primary reference $$ 
   "Overview of refinement procedures within REFMAC5: utilizing data from different sources"
   O.Kovalevskiy, R.A.Nicholls, F.Long, G.N.Murshudov,(2018) 
   Acta Crystallogr. D74, 492-505

 $$
 $SUMMARY :Reference1:  $$ Refmac: $$
 :TEXT:Reference1: $$

 $TEXT:Reference1: $$ Primary reference for EM $$ 
   "Current approaches for the fitting and refinement of atomic models into cryo-EM maps using CCP-EM
   R.A. Nicholls, M. Tykac, O.Kovalevskiy, G.N.Murshudov,(2018) 
   Acta Crystallogr. D74, 215-227

 $$
 $SUMMARY :Reference2:  $$ Refmac: $$
 :TEXT:Reference1: $$

 $TEXT:Reference1: $$ Secondary reference $$ 
   "REFMAC5 for the refinement of macromolecular crystal structures:"
   G.N.Murshudov, P.Skubak, A.A.Lebedev, N.S.Pannu, R.A.Steiner, R.A.Nicholls, M.D.Winn, F.Long and A.A.Vagin,(2011) 
   Acta Crystallogr. D67, 355-367

 $$
 $SUMMARY :Reference3:  $$ Refmac: $$
 :TEXT:Reference1: $$

 $TEXT:Reference2: $$ Secondary reference $$ 
   "Refinement of Macromolecular Structures by the  Maximum-Likelihood Method:"
   G.N. Murshudov, A.A.Vagin and E.J.Dodson,(1997)
   Acta Crystallogr. D53, 240-255
   EU  Validation contract: BIO2CT-92-0524

 $$
 $SUMMARY :Reference4:  $$ Refmac: $$
 :TEXT:Reference2: $$

  Data line--- make     check NONE
  Data line--- refi     type REST reso 79.98 1.36     resi MLKF     meth CGMAT     bref MIXED
  Data line--- scal     type SIMP     LSSC     ANISO     EXPE
  Data line--- solvent YES
  Data line--- bins 7
  Data line--- ncyc 10
  Data line--- monitor MEDIum
  Data line--- free 0
  Data line--- END

 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: AUTOMATIC_DEFAULT_free_R.mtz 

 LABIN FP=F SIGFP=SIGF FREE=FreeR_flag

    ****                     Input and Default parameters#                      ****


Input coordinate file.  Logical name - XYZIN actual file name  - TL_step0-01A_R00_1-37A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-36A.pdb
Input reflection file.  Logical name - HKLIN actual file name  - AUTOMATIC_DEFAULT_free_R.mtz
Output reflection file. Logical name - HKLOUT actual file name - TL_step0-01A_R00_1-36A.mtz

Cell from mtz :    92.354    92.354   127.712    90.000    90.000   120.000
Space group from mtz: number -  178; name - P 61 2 2

  Refinement type                        : Restrained

    ****                           Makecif parameters                           ****

Dictionary files for restraints : /protein2/ccp4/ccp4-7.0/ccp4-7.0/lib/data/monomers/mon*cif
Parameters for new entry and VDW: /protein2/ccp4/ccp4-7.0/ccp4-7.0/lib/data/monomers/ener_lib.cif
    Program will rely on residue and atom names. No checking
    If this option is used then monomers should be checked carefully before using
    Hydrogens will be restored in their riding positions
    Links between monomers will be checked. Only those links present in the coordinate file will be used
    Standard sugar links will be analysed and used
    For new ligands "ideal restraint" values will be taken from the energetic libary ener_lib.cif
    Symmetry related links will be analysed and used
    Cis peptides will be found and used automatically


  Residual                               : Rice Maximum Likelihood for Fs

    ****                    Least-square scaling parameters                     ****

Overall scale
Overall B value
Overall anisotropic B with tr(B) = 0.0
Constant bulk solvent in non protein region
Probe radii for non-ions     1.200
Probe radii for ions         0.800
Shrinkage of the mask  by    0.800


    ****                 Map sharpening parameters and methods                  ****

No map sharpening will be performed

  Method of minimisation                 : Sparse Matrix
  Experimental sigmas used for weighting
  Number of Bins and width:     7       0.0772
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.3600
  Estimated number of reflections :     101419
  Free R exclusion - flag equals:     0
  Auto weighting. An attempt
  Refinement cycles       :    10
  Scaling type                           :
          Wilson scaling type with Guassians

  Estimation of D/Sigma in resolution bins
  using  free set of reflns with experimental sigmas
  using  free set of reflns with experimental sigmas

  Scaling and SigmaA resln:    79.9808  1.3600

  Damping factors:     1.0000  1.0000  1.0000


    ****                    Geometry restraints and weights                     ****


                                              Sigma:
 Bonding distances
          Weight =  1.00

 Bond angles
          Weight =  1.00

 Planar groups (all and main chain)
          WEIGHT= 1.00 1.00

 Chiral centers
          Weight= 1.00

 NON-BONDED CONTACTS
          Overall weight                          =  1.00
          Sigma for simple VDW                    =  0.20
          Sigma for VDW trhough torsion angle     =  0.20
          Sigma for HBOND                         =  0.20
          Sigma for metal-ion                     =  0.20
          Sigma for DUMMY and other atom          =  0.30
          Distance for donor-accepetor = vdw1+vdw2+(-0.30)
          Distance for acceptor - H    = vdw1+     ( 0.10)
          VDW distance through torsion = vdw1+vdw2+(-0.30)
          Distance for DUMMY-others    = vdw1+vdw2+(-0.70)

 TORSION ANGLES
          Weight= 1.00

 THERMAL FACTORS
          Weight= 1.00
     Main chain bond (1-2 neighbour)          1.5A**2
     Main chain angle (1-3 neighbour)         2.0A**2
     Side chain bond                          3.0A**2
     Side chain angle                         4.5A**2

 RESTRAINTS AGAINST EXCESSIVE SHIFTS
     Positional parameters                   0.00A
     Thermal parameters                      0.00A
     Occupancy parameters                    0.00

 RADIUS OF CONFIDENCE
     Positional parameters 0.00A
     Thermal parameters    0.00A**2
     Occupancy parameters  0.00

Monitoring style is "MEDIUM". Complete information will be printed out in the
first and last cycle. In all other cycles minimum information will be printed out
Sigma cutoffs for printing out outliers
If deviation of restraint parameter > alpha*sigma then information will be printed out
Distance outliers      10.000
Angle outliers         10.000
Torsion outliers       10.000
Chiral volume outliers 10.000
Plane outliers         10.000
Non-bonding outliers   10.000
B value  outliers      10.000
Rigid bond outliers    10.000
Sphericity outliers    10.000
---------------------------------------------------------------

 Input file :TL_step0-01A_R00_1-37A.pdb
  ------------------------------
  ---  LIBRARY OF MONOMERS   ---
 _lib_name         mon_lib
 _lib_version      5.51
 _lib_update       11/07/18
  ------------------------------
  NUMBER OF MONOMERS IN THE LIBRARY          : 24624
                with complete description    : 24624
  NUMBER OF MODIFICATIONS                    :    70
  NUMBER OF LINKS                            :    77
  I am reading libraries. Please wait.
      - energy parameters
      - monomer"s description (links & mod )
  Number of atoms    :    2816
  Number of residues :     691
  Number of chains   :      15
  I am reading library. Please wait.
                mon_lib.cif
  INFO:     link is found (not be used) dist=   2.338 ideal_dist=   2.320
            ch:AAA  res:  57  ASP              at:OD1 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.602 ideal_dist=   2.320
            ch:AAA  res:  57  ASP              at:OD2 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.412 ideal_dist=   2.320
            ch:AAA  res:  59  ASP              at:OD1 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.328 ideal_dist=   2.320
            ch:AAA  res:  61  GLN              at:O   .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.367 ideal_dist=   2.320
            ch:AAA  res: 138  ASP              at:OD2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.007 ideal_dist=   2.058
            ch:AAA  res: 142  HIS              at:NE2 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   2.029 ideal_dist=   2.058
            ch:AAA  res: 146  HIS              at:NE2 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   1.917 ideal_dist=   2.055
            ch:AAA  res: 166  GLU              at:OE1 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   2.438 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.594 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.755 ideal_dist=   2.320
            ch:AAA  res: 183  ASN              at:O   .->ch:AcA  res: 502  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.426 ideal_dist=   2.320
            ch:AAA  res: 185  ASP              at:OD1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.408 ideal_dist=   2.320
            ch:AAA  res: 187  GLU              at:O   .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.611 ideal_dist=   2.320
            ch:AAA  res: 190  GLU              at:OE1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.425 ideal_dist=   2.320
            ch:AAA  res: 190  GLU              at:OE2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.653 ideal_dist=   2.320
            ch:AAA  res: 190  GLU              at:OE2 .->ch:AcA  res: 502  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.346 ideal_dist=   2.320
            ch:AAA  res: 193  TYR              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.477 ideal_dist=   2.320
            ch:AAA  res: 194  THR              at:OG1 .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.371 ideal_dist=   2.320
            ch:AAA  res: 194  THR              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.281 ideal_dist=   2.320
            ch:AAA  res: 197  ILE              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.323 ideal_dist=   2.320
            ch:AAA  res: 200  ASP              at:OD1 .->ch:AeA  res: 504  CA               at:CA  .
  --------------------------------
  --- title of input coord file ---

  PDB_code:xxxx
  PDB_name:----
  PDB_date:09-OCT-19
  --------------------------------
  ATTENTION: atom:CG   GLN               128  AAA  is missing in the structure
  ATTENTION: atom:CD   GLN               128  AAA  is missing in the structure
  ATTENTION: atom:OE1  GLN               128  AAA  is missing in the structure
  ATTENTION: atom:NE2  GLN               128  AAA  is missing in the structure
  ATTENTION: atom:CG   LYS               182  AAA  is missing in the structure
  ATTENTION: atom:CD   LYS               182  AAA  is missing in the structure
  ATTENTION: atom:CE   LYS               182  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               182  AAA  is missing in the structure
  ATTENTION: atom:CG   GLN               225  AAA  is missing in the structure
  ATTENTION: atom:CD   GLN               225  AAA  is missing in the structure
  ATTENTION: atom:OE1  GLN               225  AAA  is missing in the structure
  ATTENTION: atom:NE2  GLN               225  AAA  is missing in the structure
  ATTENTION: atom:CG   LYS               316  AAA  is missing in the structure
  ATTENTION: atom:CD   LYS               316  AAA  is missing in the structure
  ATTENTION: atom:CE   LYS               316  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               316  AAA  is missing in the structure
  Number of chains                  :      15
  Total number of monomers          :     691
  Number of atoms                   :    5886
  Number of missing atoms           :      16
  Number of rebuilt atoms           :    2298
  Number of unknown atoms           :       0
  Number of deleted atoms           :       0

_ccp4_form_factor.scat_method    'Sum of Gaussians'
_ccp4_form_factor.scat_data_source  X-ray


 loop_
     _atom_type_symbol
     _atom_type_scat_Cromer_Mann_a1
     _atom_type_scat_Cromer_Mann_b1
     _atom_type_scat_Cromer_Mann_a2
     _atom_type_scat_Cromer_Mann_b2
     _atom_type_scat_Cromer_Mann_a3
     _atom_type_scat_Cromer_Mann_b3
     _atom_type_scat_Cromer_Mann_a4
     _atom_type_scat_Cromer_Mann_b4
     _atom_type_scat_Cromer_Mann_c


  N     12.2220   0.0057   3.1346   9.8933   2.0141  28.9975   1.1672   0.5826 -11.5379
  H      0.4930  10.5109   0.3229  26.1257   0.1402   3.1424   0.0408  57.7997   0.0030
  C      2.3103  20.8439   1.0201  10.2075   1.5888   0.5687   0.8651  51.6512   0.2156
  O      3.0487  13.2771   2.2870   5.7011   1.5464   0.3239   0.8671  32.9089   0.2508
  S      6.9054   1.4679   5.2035  22.2151   1.4379   0.2536   1.5863  56.1720   1.1154
  ZN    14.0824   3.2655   7.0359   0.2333   5.1655  10.3163   2.4114  58.7097  -1.0360
  CA     8.6266  10.4421   7.3873   0.6599   1.5899  85.7484   1.0211 178.4370   1.7233


 Number of distances         :           0
 Number of angles            :           0
 Number of torsions          :           0
 Number of planes            :           0
 Number of chirals           :           0
 Number of intervals         :           0
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
                        Standard  External       All
                Bonds:      4636         0      4636
               Angles:      8341         0      8341
              Chirals:       326         0       326
               Planes:       758         0       758
             Torsions:      2521         0      2521
            Intervals:         0         0         0
--------------------------------------------------------------------------------


  Number of harmonic restraints       =            0
  Number of atoms in special position =            0
 -----------------------------------------------------


    ****                           Info from mtz file                           ****

FreeR flag                            0
Number of "free" reflections       3423
Number of   all  reflections      69393
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          69393

   Current auto weighting coefficient =    5.8997159    

 mode : HKRF


######  TLS Group Definitions ######



     CGMAT cycle number =      1

    ****                          Bond angle outliers                           ****

Bond angle deviations from the ideal >10.000Sigma will be monitored

A    120 MET CG    - A    120 MET CE    mod.=  80.46 id.= 100.60 dev= 20.136 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    68   68   94
 Minimum acceptable grid spacing:   151  151  208
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    68   68   94
 Minimum acceptable grid spacing:   151  151  208
 Weight matrix   0.29247215    
 Actual weight    5.8997159      is applied to the X-ray term
Norm of X_ray positional gradient                40.1
Norm of Geom. positional gradient                86.4
Norm of X_ray B-factor gradient                  61.3
Norm of Geom. B-factor gradient                  56.8
Product of X_ray and Geom posit. gradients     -0.252E+08
 Cosine of angle between them                      -0.490
Product of X_ray and Geom B-fact gradients     -0.157E+08
 Cosine of angle between them                      -0.909


Residuals: XRAY=     0.1550E+07 GEOM=     0.1756E+05 TOTAL=     0.1568E+07
 function value    1567593.8    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.038     0.017
Bond angles  : refined atoms                   3405     1.686     1.643
Bond angles  : others                          4936     2.464     1.576
Torsion angles, period  1. refined              316     6.102     5.000
Torsion angles, period  2. refined              132    29.832    23.258
Torsion angles, period  3. refined              350    13.260    15.000
Torsion angles, period  4. refined               10    15.358    15.000
Chiral centres: refined atoms                   326     0.083     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.013     0.020
VDW repulsions: refined_atoms                   575     0.240     0.200
VDW repulsions.others                          2071     0.221     0.200
VDW; torsion: refined_atoms                    1300     0.179     0.200
VDW; torsion.others                            1005     0.076     0.200
HBOND: refined_atoms                            233     0.177     0.200
HBOND.others                                      1     0.128     0.200
Metal-ion: refined_atoms                         16     0.076     0.200
VDW repulsions: symmetry: refined_atoms          17     0.294     0.200
VDW repulsions: symmetry: others                 47     0.249     0.200
HBOND: symmetry: refined_atoms                   19     0.290     0.200
M. chain bond B values: refined atoms          1270     1.762     2.360
M. chain bond B values: others                 1269     1.762     2.360
M. chain angle B values: refined atoms         1584     2.224     3.541
M. chain angle B values: others                1585     2.224     3.542
S. chain bond B values: refined atoms          1231     2.700     2.582
S. chain bond B values: others                 1231     2.699     2.583
S. chain angle B values: refined atoms         1821     3.735     3.785
S. chain angle B values: others                1821     3.734     3.786
Long range B values: refined atoms             3093     4.915    29.967
Long range B values: others                    3094     4.915    29.977
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0882, B  =   -0.0775
Partial structure    1: scale =     0.4289, B  =   52.1753
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------

    ****                Things for loggraph, R factor and others                ****


$TABLE: Cycle    1. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle    1.  v. resln :N:1,6,7,11,12:
:Cycle    1.  and  v. resln :N:1,4,5,9,10:
:Cycle    1. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.039    3888  99.98   641.8   655.5  0.16  0.14     213   621.5   611.2  0.20  0.18
 0.116    6667  99.81   389.4   368.4  0.17  0.16     340   398.7   382.2  0.19  0.18
 0.193    8394  99.15   205.5   197.3  0.16  0.14     466   213.9   203.2  0.18  0.17
 0.270    9794  98.35   112.8   108.1  0.18  0.16     499   111.1   106.7  0.22  0.20
 0.348   10933  97.33    58.4    57.7  0.23  0.22     554    61.9    60.7  0.25  0.23
 0.425   10769  87.15    33.9    35.5  0.35  0.35     553    33.4    35.6  0.38  0.37
 0.502    6746  50.48    21.1    21.7  0.47  0.48     351    20.8    20.6  0.48  0.49
$$

    ****                      Fom and SigmaA vs resolution                      ****

 $TABLE: Cycle    1. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle    1. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0388   2857   0.915   1032   0.840   3889   0.895  0.947  0.9621  0.9694  0.9094  0.9370
  0.1160   5606   0.897   1061   0.807   6667   0.882  1.009  0.9596  0.9654  0.9216  0.9456
  0.1932   7392   0.896   1002   0.798   8394   0.884  1.015  0.9585  0.9650  0.9141  0.9480
  0.2704   8822   0.852    972   0.754   9794   0.843  0.994  0.9366  0.9476  0.8956  0.9325
  0.3476   9979   0.771    954   0.686  10933   0.764  0.892  0.8940  0.8900  0.8456  0.8671
  0.4248   9996   0.541    773   0.522  10769   0.540  0.571  0.6698  0.6865  0.6115  0.6868
  0.5021   6366   0.284    384   0.269   6750   0.283  0.290  0.3807  0.4028 -0.0285  0.1147
 $$
Resolution limits                    =     79.981     1.360
Number of used reflections           =      57196
Percentage observed                  =    86.7146
Percentage of free reflections       =     4.9474
Overall R factor                     =     0.1823
Free R factor                        =     0.2097
Average Fourier shell correlation    =     0.8293
AverageFree Fourier shell correlation=     0.8213
Overall weighted R factor            =     0.1584
Free weighted R factor               =     0.1863
Overall weighted R2 factor           =     0.1498
Free weighted R2 factor              =     0.1894
Average correlation coefficient      =     0.7814
Overall correlation coefficient      =     0.9738
Free correlation coefficient         =     0.9637
Cruickshanks DPI for coordinate error=     0.0655
DPI based on free R factor           =     0.0675
Overall figure of merit              =     0.7188
ML based su of positional parameters =     0.0674
ML based su of thermal parameters    =     1.9306
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    262730.78       17556.785       1567593.8      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.29351914    
 Actual weight    5.8997159      is applied to the X-ray term


 function value    1559387.1    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.002     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0893, B  =    0.0084
Partial structure    1: scale =     0.4418, B  =   54.2149
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1824
Free R factor                        =     0.2098
Average Fourier shell correlation    =     0.8264
AverageFree Fourier shell correlation=     0.8183
Average correlation coefficient      =     0.7818
Overall figure of merit              =     0.7161
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    262616.31       10025.528       1559387.1       1567593.8    


     CGMAT cycle number =      3

 Weight matrix   0.29201564    
 Actual weight    5.8997159      is applied to the X-ray term


 function value    1559680.3    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0890, B  =   -0.0279
Partial structure    1: scale =     0.4418, B  =   53.9755
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1822
Free R factor                        =     0.2097
Average Fourier shell correlation    =     0.8243
AverageFree Fourier shell correlation=     0.8163
Average correlation coefficient      =     0.7817
Overall figure of merit              =     0.7148
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02


 fvalues    262801.97       10001.853       1560368.9       1559387.1    
 fvalues    262801.97       10001.853       1560368.9       1560458.9    


     CGMAT cycle number =      4

 Weight matrix   0.28772557    
 Actual weight    5.8997159      is applied to the X-ray term


 function value    1560382.9    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0889, B  =   -0.0194
Partial structure    1: scale =     0.4419, B  =   53.8896
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1822
Free R factor                        =     0.2098
Average Fourier shell correlation    =     0.8195
AverageFree Fourier shell correlation=     0.8118
Average correlation coefficient      =     0.7816
Overall figure of merit              =     0.7087
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02
 fvalues    262790.91       9991.0781       1560382.9       1560458.9    


     CGMAT cycle number =      5

 Weight matrix   0.28871751    
 Actual weight    5.8997159      is applied to the X-ray term


 function value    1560342.3    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0889, B  =   -0.0274
Partial structure    1: scale =     0.4419, B  =   53.9404
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1821
Free R factor                        =     0.2098
Average Fourier shell correlation    =     0.8202
AverageFree Fourier shell correlation=     0.8125
Average correlation coefficient      =     0.7814
Overall figure of merit              =     0.7100
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03
 fvalues    262787.19       9972.4883       1560342.3       1560382.9    


     CGMAT cycle number =      6

 Weight matrix   0.28984535    
 Actual weight    5.8997159      is applied to the X-ray term


 function value    1560214.6    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0891, B  =   -0.0390
Partial structure    1: scale =     0.4418, B  =   53.9715
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1821
Free R factor                        =     0.2098
Average Fourier shell correlation    =     0.8208
AverageFree Fourier shell correlation=     0.8130
Average correlation coefficient      =     0.7814
Overall figure of merit              =     0.7110
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03
 fvalues    262768.25       9956.6064       1560214.6       1560342.3    


     CGMAT cycle number =      7

 Weight matrix   0.28511447    
 Actual weight    5.8997159      is applied to the X-ray term


 function value    1560846.1    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0889, B  =   -0.0265
Partial structure    1: scale =     0.4418, B  =   53.9731
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1822
Free R factor                        =     0.2099
Average Fourier shell correlation    =     0.8174
AverageFree Fourier shell correlation=     0.8097
Average correlation coefficient      =     0.7813
Overall figure of merit              =     0.7052
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05


 fvalues    262837.63       9943.6914       1560580.1       1560214.6    
 fvalues    262837.63       9943.6914       1560580.1       1560611.1    


     CGMAT cycle number =      8

 Weight matrix   0.28869221    
 Actual weight    5.8997159      is applied to the X-ray term


 function value    1560575.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.002     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0887, B  =   -0.0320
Partial structure    1: scale =     0.4418, B  =   53.8578
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1822
Free R factor                        =     0.2100
Average Fourier shell correlation    =     0.8207
AverageFree Fourier shell correlation=     0.8130
Average correlation coefficient      =     0.7811
Overall figure of merit              =     0.7106
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02
 fvalues    262834.03       9928.8770       1560575.0       1560611.1    


     CGMAT cycle number =      9

 Weight matrix   0.28916764    
 Actual weight    5.8997159      is applied to the X-ray term


 function value    1560481.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0888, B  =   -0.0285
Partial structure    1: scale =     0.4418, B  =   53.8350
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1822
Free R factor                        =     0.2100
Average Fourier shell correlation    =     0.8212
AverageFree Fourier shell correlation=     0.8134
Average correlation coefficient      =     0.7812
Overall figure of merit              =     0.7113
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02
 fvalues    262821.97       9906.5176       1560481.5       1560575.0    


     CGMAT cycle number =     10

    ****                          Bond angle outliers                           ****

Bond angle deviations from the ideal >10.000Sigma will be monitored

A    120 MET CG    - A    120 MET CE    mod.=  80.55 id.= 100.60 dev= 20.048 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    68   68   94
 Minimum acceptable grid spacing:   151  151  208
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    68   68   94
 Minimum acceptable grid spacing:   151  151  208
 Weight matrix   0.28541499    
 Actual weight    5.8997159      is applied to the X-ray term
Norm of X_ray positional gradient                40.1
Norm of Geom. positional gradient                40.2
Norm of X_ray B-factor gradient                  58.4
Norm of Geom. B-factor gradient                  58.6
Product of X_ray and Geom posit. gradients     -0.239E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.167E+08
 Cosine of angle between them                      -0.986


Residuals: XRAY=     0.1551E+07 GEOM=      9904.     TOTAL=     0.1561E+07
 function value    1561000.4    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.687     1.643
Bond angles  : others                          4936     1.578     1.576
Torsion angles, period  1. refined              316     6.103     5.000
Torsion angles, period  2. refined              132    29.838    23.258
Torsion angles, period  3. refined              350    13.239    15.000
Torsion angles, period  4. refined               10    15.591    15.000
Chiral centres: refined atoms                   326     0.082     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   576     0.240     0.200
VDW repulsions.others                          2141     0.185     0.200
VDW; torsion: refined_atoms                    1301     0.179     0.200
VDW; torsion.others                            1060     0.086     0.200
HBOND: refined_atoms                            233     0.178     0.200
HBOND.others                                      1     0.112     0.200
Metal-ion: refined_atoms                         16     0.076     0.200
VDW repulsions: symmetry: refined_atoms          17     0.298     0.200
VDW repulsions: symmetry: others                 46     0.244     0.200
HBOND: symmetry: refined_atoms                   20     0.284     0.200
M. chain bond B values: refined atoms          1270     1.759     2.360
M. chain bond B values: others                 1269     1.758     2.359
M. chain angle B values: refined atoms         1584     2.222     3.540
M. chain angle B values: others                1585     2.222     3.541
S. chain bond B values: refined atoms          1231     2.696     2.581
S. chain bond B values: others                 1231     2.695     2.582
S. chain angle B values: refined atoms         1821     3.720     3.784
S. chain angle B values: others                1821     3.719     3.785
Long range B values: refined atoms             3094     4.947    29.974
Long range B values: others                    3095     4.947    29.984
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0887, B  =   -0.0281
Partial structure    1: scale =     0.4418, B  =   53.8281
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------

    ****                Things for loggraph, R factor and others                ****


$TABLE: Cycle   10. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   10.  v. resln :N:1,6,7,11,12:
:Cycle   10.  and  v. resln :N:1,4,5,9,10:
:Cycle   10. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.039    3888  99.98   641.5   655.6  0.16  0.15     213   621.2   611.1  0.20  0.18
 0.116    6667  99.81   389.2   368.3  0.17  0.16     340   398.5   382.5  0.19  0.18
 0.193    8394  99.15   205.4   197.2  0.16  0.14     466   213.8   203.2  0.18  0.17
 0.270    9794  98.35   112.7   108.0  0.18  0.16     499   111.0   106.7  0.22  0.20
 0.348   10933  97.33    58.3    57.5  0.23  0.22     554    61.9    60.6  0.25  0.23
 0.425   10769  87.15    33.9    35.3  0.35  0.35     553    33.4    35.5  0.37  0.37
 0.502    6746  50.48    21.1    21.6  0.47  0.47     351    20.8    20.5  0.49  0.49
$$

    ****                      Fom and SigmaA vs resolution                      ****

 $TABLE: Cycle   10. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle   10. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0388   2857   0.923   1032   0.848   3889   0.903  0.947  0.9631  0.9709  0.9072  0.9365
  0.1160   5606   0.899   1061   0.811   6667   0.885  1.009  0.9603  0.9663  0.9217  0.9462
  0.1932   7392   0.898   1002   0.802   8394   0.887  1.015  0.9591  0.9656  0.9146  0.9480
  0.2704   8822   0.853    972   0.756   9794   0.844  0.994  0.9366  0.9478  0.8949  0.9323
  0.3476   9979   0.767    954   0.679  10933   0.759  0.894  0.8920  0.8876  0.8468  0.8669
  0.4248   9996   0.472    773   0.458  10769   0.471  0.520  0.6196  0.6354  0.6103  0.6864
  0.5021   6366   0.280    384   0.268   6750   0.279  0.276  0.3677  0.3902 -0.0275  0.1142
 $$
Resolution limits                    =     79.981     1.360
Number of used reflections           =      57196
Percentage observed                  =    86.7146
Percentage of free reflections       =     4.9474
Overall R factor                     =     0.1822
Free R factor                        =     0.2100
Average Fourier shell correlation    =     0.8180
AverageFree Fourier shell correlation=     0.8103
Overall weighted R factor            =     0.1585
Free weighted R factor               =     0.1865
Overall weighted R2 factor           =     0.1529
Free weighted R2 factor              =     0.1907
Average correlation coefficient      =     0.7812
Overall correlation coefficient      =     0.9738
Free correlation coefficient         =     0.9633
Cruickshanks DPI for coordinate error=     0.0654
DPI based on free R factor           =     0.0676
Overall figure of merit              =     0.7059
ML based su of positional parameters =     0.0681
ML based su of thermal parameters    =     1.9710
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02


 fvalues    262860.81       9904.4336       1560589.8       1560481.5    
 fvalues    262860.81       9904.4336       1560589.8       1560708.5    

    ****                          Bond angle outliers                           ****

Bond angle deviations from the ideal >10.000Sigma will be monitored

A    120 MET CG    - A    120 MET CE    mod.=  80.56 id.= 100.60 dev= 20.036 sig.=  1.500

 LABOUT FreeR_flag=FreeR_flag F=F SIGF=SIGF FC=FC PHIC=PHIC FC_ALL=FC_ALL PHIC_ALL=PHIC_ALL FWT=FWT PHWT=PHWT DELFWT=DELFWT PHDELWT=PHDELWT FOM=FOM FC_ALL_LS=FC_ALL_LS PHIC_ALL_LS=PHIC_ALL_LS

 WRITTEN OUTPUT MTZ FILE 
 Logical Name: HKLOUT   Filename: TL_step0-01A_R00_1-36A.mtz 




-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.687     1.643
Bond angles  : others                          4936     1.578     1.576
Torsion angles, period  1. refined              316     6.104     5.000
Torsion angles, period  2. refined              132    29.837    23.258
Torsion angles, period  3. refined              350    13.239    15.000
Torsion angles, period  4. refined               10    15.601    15.000
Chiral centres: refined atoms                   326     0.082     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   576     0.240     0.200
VDW repulsions.others                          2135     0.185     0.200
VDW; torsion: refined_atoms                    1301     0.179     0.200
VDW; torsion.others                            1063     0.086     0.200
HBOND: refined_atoms                            233     0.178     0.200
HBOND.others                                      1     0.112     0.200
Metal-ion: refined_atoms                         16     0.076     0.200
VDW repulsions: symmetry: refined_atoms          17     0.298     0.200
VDW repulsions: symmetry: others                 46     0.246     0.200
HBOND: symmetry: refined_atoms                   20     0.284     0.200
M. chain bond B values: refined atoms          1270     1.759     2.360
M. chain bond B values: others                 1269     1.758     2.359
M. chain angle B values: refined atoms         1584     2.222     3.541
M. chain angle B values: others                1585     2.222     3.541
S. chain bond B values: refined atoms          1231     2.695     2.581
S. chain bond B values: others                 1231     2.694     2.582
S. chain angle B values: refined atoms         1821     3.719     3.784
S. chain angle B values: others                1821     3.718     3.785
Long range B values: refined atoms             3094     4.946    29.975
Long range B values: others                    3095     4.947    29.985
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0887, B  =   -0.0308
Partial structure    1: scale =     0.4418, B  =   53.8560
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------

    ****                Things for loggraph, R factor and others                ****


$TABLE: Cycle   11. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   11.  v. resln :N:1,6,7,11,12:
:Cycle   11.  and  v. resln :N:1,4,5,9,10:
:Cycle   11. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.039    3888  99.98   641.5   655.6  0.16  0.15     213   621.2   611.1  0.20  0.18
 0.116    6667  99.81   389.2   368.4  0.17  0.16     340   398.5   382.6  0.19  0.18
 0.193    8394  99.15   205.4   197.2  0.16  0.14     466   213.8   203.2  0.18  0.17
 0.270    9794  98.35   112.7   108.0  0.18  0.16     499   111.0   106.7  0.22  0.20
 0.348   10933  97.33    58.3    57.5  0.23  0.22     554    61.9    60.6  0.25  0.23
 0.425   10769  87.15    33.9    35.3  0.35  0.35     553    33.4    35.5  0.37  0.37
 0.502    6746  50.48    21.1    21.6  0.47  0.48     351    20.8    20.5  0.49  0.49
$$

    ****                      Fom and SigmaA vs resolution                      ****

 $TABLE: Cycle   11. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle   11. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0388   2857   0.923   1032   0.848   3889   0.903  0.947  0.9631  0.9709  0.9073  0.9365
  0.1160   5606   0.899   1061   0.811   6667   0.885  1.009  0.9603  0.9663  0.9217  0.9462
  0.1932   7392   0.898   1002   0.802   8394   0.887  1.015  0.9591  0.9656  0.9146  0.9480
  0.2704   8822   0.853    972   0.756   9794   0.844  0.994  0.9366  0.9477  0.8948  0.9323
  0.3476   9979   0.766    954   0.679  10933   0.759  0.894  0.8920  0.8876  0.8467  0.8669
  0.4248   9996   0.490    773   0.472  10769   0.488  0.534  0.6298  0.6462  0.6103  0.6860
  0.5021   6366   0.280    384   0.268   6750   0.279  0.276  0.3679  0.3903 -0.0274  0.1142
 $$
Resolution limits                    =     79.981     1.360
Number of used reflections           =      57196
Percentage observed                  =    86.7146
Percentage of free reflections       =     4.9474
Overall R factor                     =     0.1822
Free R factor                        =     0.2101
Average Fourier shell correlation    =     0.8200
AverageFree Fourier shell correlation=     0.8122
Overall weighted R factor            =     0.1585
Free weighted R factor               =     0.1866
Overall weighted R2 factor           =     0.1529
Free weighted R2 factor              =     0.1906
Average correlation coefficient      =     0.7811
Overall correlation coefficient      =     0.9738
Free correlation coefficient         =     0.9633
Cruickshanks DPI for coordinate error=     0.0654
DPI based on free R factor           =     0.0676
Overall figure of merit              =     0.7091
ML based su of positional parameters =     0.0681
ML based su of thermal parameters    =     1.9710
-----------------------------------------------------------------------------
  Time in seconds: CPU =        62.47
             Elapsed =         128.00

    ****           Things for loggraph, R factor and others vs cycle            ****


$TABLE: Rfactor analysis, stats vs cycle  :
$GRAPHS: vs cycle :N:1,2,3:
:FOM vs cycle :N:1,4:
:-LL vs cycle :N:1,5:
:-LLfree vs cycle :N:1,6:
:Geometry vs cycle:N:1,7,8,9,10,11:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1823   0.2097   0.719      262731.   13987.5   0.0113  0.828   1.686  1.030   0.083
       1   0.1824   0.2098   0.716      262616.   13984.0   0.0111  0.811   1.674  1.023   0.083
       2   0.1822   0.2097   0.715      262670.   13987.1   0.0113  0.826   1.684  1.030   0.083
       3   0.1822   0.2098   0.709      262791.   13992.6   0.0113  0.826   1.687  1.031   0.083
       4   0.1821   0.2098   0.710      262787.   13992.8   0.0113  0.826   1.688  1.032   0.083
       5   0.1821   0.2098   0.711      262768.   13992.2   0.0113  0.826   1.688  1.032   0.083
       6   0.1822   0.2099   0.705      262877.   13997.1   0.0113  0.826   1.688  1.032   0.083
       7   0.1822   0.2100   0.711      262834.   13995.9   0.0113  0.825   1.688  1.032   0.082
       8   0.1822   0.2100   0.711      262822.   13995.6   0.0113  0.824   1.687  1.032   0.082
       9   0.1822   0.2100   0.706      262910.   13999.6   0.0113  0.824   1.687  1.032   0.082
      10   0.1822   0.2101   0.709      262853.   13997.3   0.0113  0.824   1.687  1.031   0.082
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1823   0.1822
             R free    0.2097   0.2101
     Rms BondLength    0.0113   0.0113
      Rms BondAngle    1.6855   1.6869
     Rms ChirVolume    0.0827   0.0825
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:     100.2s System:    0.5s Elapsed:     1:41