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 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
 ###############################################################
 User: maly  Run date: 26/ 5/2020 Run time: 20:38:59 


 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 1.47     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_1-48A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-47A.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_1-47A.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       0.0661
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.4700
  Estimated number of reflections :      80570
  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  1.4700

  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_1-48A.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=   2.343 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=   2.598 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=   2.415 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=   2.333 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=   2.371 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=   2.004 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=   1.912 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=   2.440 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=   2.592 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=   2.784 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=   2.427 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=   2.405 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=   2.419 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=   2.632 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=   2.345 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=   2.463 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=   2.375 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=   2.286 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=   2.316 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       2724
Number of   all  reflections      55220
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          55220

   Current auto weighting coefficient =    6.1746235    

 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.=  79.96 id.= 100.60 dev= 20.638 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  300
 Maximuum H,K,L                 :    63   63   87
 Minimum acceptable grid spacing:   141  141  195
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  300
 Maximuum H,K,L                 :    63   63   87
 Minimum acceptable grid spacing:   141  141  195
 Weight matrix   0.32918194    
 Actual weight    6.1746235      is applied to the X-ray term
Norm of X_ray positional gradient                41.7
Norm of Geom. positional gradient                87.2
Norm of X_ray B-factor gradient                  64.1
Norm of Geom. B-factor gradient                  59.0
Product of X_ray and Geom posit. gradients     -0.274E+08
 Cosine of angle between them                      -0.506
Product of X_ray and Geom B-fact gradients     -0.169E+08
 Cosine of angle between them                      -0.902


Residuals: XRAY=     0.1480E+07 GEOM=     0.1780E+05 TOTAL=     0.1498E+07
 function value    1497990.6    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.038     0.017
Bond angles  : refined atoms                   3405     1.705     1.643
Bond angles  : others                          4936     2.468     1.576
Torsion angles, period  1. refined              316     6.098     5.000
Torsion angles, period  2. refined              132    29.795    23.258
Torsion angles, period  3. refined              350    13.293    15.000
Torsion angles, period  4. refined               10    15.661    15.000
Chiral centres: refined atoms                   326     0.084     0.200
Planar groups: refined atoms                   2920     0.010     0.020
Planar groups: others                           554     0.014     0.020
VDW repulsions: refined_atoms                   572     0.240     0.200
VDW repulsions.others                          2063     0.222     0.200
VDW; torsion: refined_atoms                    1295     0.179     0.200
VDW; torsion.others                            1006     0.077     0.200
HBOND: refined_atoms                            231     0.177     0.200
HBOND.others                                      1     0.102     0.200
Metal-ion: refined_atoms                         17     0.072     0.200
VDW repulsions: symmetry: refined_atoms          17     0.292     0.200
VDW repulsions: symmetry: others                 44     0.258     0.200
HBOND: symmetry: refined_atoms                   20     0.282     0.200
M. chain bond B values: refined atoms          1270     1.774     2.331
M. chain bond B values: others                 1269     1.773     2.330
M. chain angle B values: refined atoms         1584     2.242     3.496
M. chain angle B values: others                1585     2.242     3.497
S. chain bond B values: refined atoms          1231     2.735     2.555
S. chain bond B values: others                 1231     2.734     2.557
S. chain angle B values: refined atoms         1821     3.778     3.744
S. chain angle B values: others                1821     3.777     3.745
Long range B values: refined atoms             3085     4.983    29.585
Long range B values: others                    3086     4.982    29.595
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0781, B  =   -0.0385
Partial structure    1: scale =     0.4277, B  =   48.2374
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    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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.033    3109  99.97   649.3   670.9  0.16  0.14     168   634.0   644.3  0.20  0.18
 0.099    5337  99.93   469.7   441.1  0.16  0.15     273   471.5   443.2  0.19  0.18
 0.165    6688  99.42   249.0   242.6  0.16  0.14     361   261.2   251.9  0.19  0.17
 0.231    7828  98.74   159.3   151.8  0.17  0.15     408   164.2   155.4  0.20  0.18
 0.298    8701  97.96    88.4    86.9  0.19  0.17     481    91.8    90.2  0.22  0.20
 0.364    9559  97.22    52.1    52.5  0.25  0.24     476    52.2    52.6  0.28  0.26
 0.430    9148  85.92    32.9    35.3  0.38  0.38     451    32.1    35.3  0.40  0.39
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0332   2231   0.916    879   0.843   3110   0.896  0.933  0.9639  0.9707  0.9153  0.9403
  0.0993   4423   0.907    914   0.815   5337   0.891  1.024  0.9597  0.9686  0.9140  0.9499
  0.1654   5812   0.891    876   0.805   6688   0.880  0.996  0.9576  0.9633  0.9165  0.9455
  0.2315   6992   0.883    836   0.788   7828   0.873  1.017  0.9521  0.9600  0.9081  0.9426
  0.2976   7872   0.831    829   0.712   8701   0.819  0.956  0.9260  0.9325  0.8798  0.9152
  0.3636   8746   0.741    813   0.680   9559   0.736  0.847  0.8628  0.8664  0.8002  0.8418
  0.4297   8519   0.519    646   0.498   9165   0.518  0.528  0.6159  0.6468  0.5858  0.6531
 $$
Resolution limits                    =     79.981     1.470
Number of used reflections           =      50387
Percentage observed                  =    95.9959
Percentage of free reflections       =     4.9445
Overall R factor                     =     0.1760
Free R factor                        =     0.2050
Average Fourier shell correlation    =     0.8825
AverageFree Fourier shell correlation=     0.8752
Overall weighted R factor            =     0.1532
Free weighted R factor               =     0.1827
Overall weighted R2 factor           =     0.1413
Free weighted R2 factor              =     0.1892
Average correlation coefficient      =     0.8672
Overall correlation coefficient      =     0.9738
Free correlation coefficient         =     0.9618
Cruickshanks DPI for coordinate error=     0.0716
DPI based on free R factor           =     0.0734
Overall figure of merit              =     0.7775
ML based su of positional parameters =     0.0650
ML based su of thermal parameters    =     1.8809
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    239720.98       17803.723       1497990.6      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.32544625    
 Actual weight    6.1746235      is applied to the X-ray term


 function value    1490586.5    

-------------------------------------------------------------------------------
             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 =     1.0782, B  =   -0.0049
Partial structure    1: scale =     0.4279, B  =   48.0135
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                     =     0.1762
Free R factor                        =     0.2048
Average Fourier shell correlation    =     0.8763
AverageFree Fourier shell correlation=     0.8689
Average correlation coefficient      =     0.8678
Overall figure of merit              =     0.7699
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    239746.45       10242.356       1490586.5       1497990.6    


     CGMAT cycle number =      3

 Weight matrix   0.32181090    
 Actual weight    6.1746235      is applied to the X-ray term


 function value    1491213.3    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0778, B  =   -0.0353
Partial structure    1: scale =     0.4281, B  =   47.8370
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                     =     0.1760
Free R factor                        =     0.2048
Average Fourier shell correlation    =     0.8726
AverageFree Fourier shell correlation=     0.8651
Average correlation coefficient      =     0.8676
Overall figure of merit              =     0.7648
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02


 fvalues    239805.78       10198.926       1490905.6       1490586.5    
 fvalues    239805.78       10198.926       1490905.6       1490909.3    


     CGMAT cycle number =      4

 Weight matrix   0.31928989    
 Actual weight    6.1746235      is applied to the X-ray term


 function value    1490907.8    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0776, B  =   -0.0297
Partial structure    1: scale =     0.4283, B  =   47.8373
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                     =     0.1760
Free R factor                        =     0.2049
Average Fourier shell correlation    =     0.8707
AverageFree Fourier shell correlation=     0.8628
Average correlation coefficient      =     0.8674
Overall figure of merit              =     0.7622
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02
 fvalues    239808.00       10183.643       1490907.8       1490909.3    


     CGMAT cycle number =      5

 Weight matrix   0.31895280    
 Actual weight    6.1746235      is applied to the X-ray term


 function value    1490965.9    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0776, B  =   -0.0176
Partial structure    1: scale =     0.4283, B  =   47.8504
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                     =     0.1760
Free R factor                        =     0.2049
Average Fourier shell correlation    =     0.8704
AverageFree Fourier shell correlation=     0.8625
Average correlation coefficient      =     0.8673
Overall figure of merit              =     0.7619
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03


 fvalues    239814.66       10167.685       1490954.4       1490907.8    

 fvalues    239814.66       10167.685       1490924.5       1490932.9    
 fvalues    239814.66       10167.685       1490924.5       1490932.9    


     CGMAT cycle number =      6

 Weight matrix   0.31953719    
 Actual weight    6.1746235      is applied to the X-ray term


 function value    1490871.8    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0778, B  =   -0.0242
Partial structure    1: scale =     0.4284, B  =   47.8601
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                     =     0.1760
Free R factor                        =     0.2049
Average Fourier shell correlation    =     0.8705
AverageFree Fourier shell correlation=     0.8625
Average correlation coefficient      =     0.8672
Overall figure of merit              =     0.7621
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03
 fvalues    239806.45       10157.213       1490871.8       1490932.9    


     CGMAT cycle number =      7

 Weight matrix   0.31847647    
 Actual weight    6.1746235      is applied to the X-ray term


 function value    1490922.0    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0778, B  =   -0.0138
Partial structure    1: scale =     0.4284, B  =   47.8504
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                     =     0.1760
Free R factor                        =     0.2050
Average Fourier shell correlation    =     0.8703
AverageFree Fourier shell correlation=     0.8623
Average correlation coefficient      =     0.8672
Overall figure of merit              =     0.7618
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05

 fvalues    239801.11       10143.495       1490825.1       1490871.8    


     CGMAT cycle number =      8

 Weight matrix   0.31905711    
 Actual weight    6.1746235      is applied to the X-ray term


 function value    1490877.1    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.002     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0780, B  =   -0.0248
Partial structure    1: scale =     0.4286, B  =   47.9224
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                     =     0.1761
Free R factor                        =     0.2051
Average Fourier shell correlation    =     0.8704
AverageFree Fourier shell correlation=     0.8624
Average correlation coefficient      =     0.8671
Overall figure of merit              =     0.7619
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    239817.44       10123.287       1490946.4       1490825.1    

 fvalues    239817.44       10123.287       1490903.9       1490905.6    
 fvalues    239817.44       10123.287       1490903.9       1490905.6    


     CGMAT cycle number =      9

 Weight matrix   0.31915119    
 Actual weight    6.1746235      is applied to the X-ray term


 function value    1490871.1    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0780, B  =   -0.0282
Partial structure    1: scale =     0.4286, B  =   47.9709
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                     =     0.1761
Free R factor                        =     0.2051
Average Fourier shell correlation    =     0.8704
AverageFree Fourier shell correlation=     0.8624
Average correlation coefficient      =     0.8671
Overall figure of merit              =     0.7620
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02
 fvalues    239812.66       10118.229       1490871.1       1490905.6    


     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.=  79.95 id.= 100.60 dev= 20.644 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  300
 Maximuum H,K,L                 :    63   63   87
 Minimum acceptable grid spacing:   141  141  195
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  300
 Maximuum H,K,L                 :    63   63   87
 Minimum acceptable grid spacing:   141  141  195
 Weight matrix   0.31872758    
 Actual weight    6.1746235      is applied to the X-ray term
Norm of X_ray positional gradient                41.5
Norm of Geom. positional gradient                41.5
Norm of X_ray B-factor gradient                  60.4
Norm of Geom. B-factor gradient                  60.7
Product of X_ray and Geom posit. gradients     -0.256E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.180E+08
 Cosine of angle between them                      -0.990


Residuals: XRAY=     0.1481E+07 GEOM=     0.1011E+05 TOTAL=     0.1491E+07
 function value    1490903.1    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.700     1.643
Bond angles  : others                          4936     1.584     1.576
Torsion angles, period  1. refined              316     6.093     5.000
Torsion angles, period  2. refined              132    29.802    23.258
Torsion angles, period  3. refined              350    13.299    15.000
Torsion angles, period  4. refined               10    15.422    15.000
Chiral centres: refined atoms                   326     0.084     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   575     0.240     0.200
VDW repulsions.others                          2118     0.188     0.200
VDW; torsion: refined_atoms                    1296     0.179     0.200
VDW; torsion.others                            1037     0.087     0.200
HBOND: refined_atoms                            233     0.175     0.200
HBOND.others                                      1     0.102     0.200
Metal-ion: refined_atoms                         16     0.073     0.200
VDW repulsions: symmetry: refined_atoms          17     0.289     0.200
VDW repulsions: symmetry: others                 47     0.236     0.200
HBOND: symmetry: refined_atoms                   19     0.288     0.200
M. chain bond B values: refined atoms          1270     1.773     2.334
M. chain bond B values: others                 1269     1.772     2.333
M. chain angle B values: refined atoms         1584     2.239     3.501
M. chain angle B values: others                1585     2.239     3.501
S. chain bond B values: refined atoms          1231     2.728     2.558
S. chain bond B values: others                 1231     2.727     2.559
S. chain angle B values: refined atoms         1821     3.775     3.747
S. chain angle B values: others                1821     3.773     3.749
Long range B values: refined atoms             3090     4.991    29.673
Long range B values: others                    3091     4.991    29.683
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0780, B  =   -0.0243
Partial structure    1: scale =     0.4286, B  =   47.9742
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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.033    3109  99.97   649.4   671.3  0.16  0.14     168   634.1   644.5  0.20  0.18
 0.099    5337  99.93   469.8   441.2  0.16  0.15     273   471.6   443.6  0.19  0.18
 0.165    6688  99.42   249.0   242.7  0.16  0.14     361   261.3   251.9  0.19  0.17
 0.231    7828  98.74   159.3   151.8  0.16  0.15     408   164.2   155.5  0.20  0.18
 0.298    8701  97.96    88.4    86.9  0.19  0.17     481    91.8    90.1  0.23  0.20
 0.364    9559  97.22    52.1    52.4  0.25  0.24     476    52.2    52.5  0.28  0.26
 0.430    9148  85.92    32.9    35.2  0.37  0.38     451    32.1    35.3  0.39  0.39
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0332   2231   0.924    879   0.851   3110   0.903  0.933  0.9652  0.9722  0.9154  0.9404
  0.0993   4423   0.911    914   0.819   5337   0.895  1.024  0.9610  0.9696  0.9144  0.9498
  0.1654   5812   0.891    876   0.804   6688   0.880  0.996  0.9574  0.9630  0.9164  0.9449
  0.2315   6992   0.886    836   0.792   7828   0.876  1.017  0.9530  0.9610  0.9083  0.9434
  0.2976   7872   0.829    829   0.710   8701   0.817  0.956  0.9252  0.9318  0.8785  0.9148
  0.3636   8746   0.738    813   0.675   9559   0.733  0.846  0.8604  0.8646  0.8002  0.8426
  0.4297   8519   0.431    646   0.419   9165   0.430  0.444  0.5434  0.5804  0.5861  0.6520
 $$
Resolution limits                    =     79.981     1.470
Number of used reflections           =      50387
Percentage observed                  =    95.9959
Percentage of free reflections       =     4.9445
Overall R factor                     =     0.1761
Free R factor                        =     0.2051
Average Fourier shell correlation    =     0.8703
AverageFree Fourier shell correlation=     0.8624
Overall weighted R factor            =     0.1534
Free weighted R factor               =     0.1828
Overall weighted R2 factor           =     0.1419
Free weighted R2 factor              =     0.1889
Average correlation coefficient      =     0.8671
Overall correlation coefficient      =     0.9737
Free correlation coefficient         =     0.9619
Cruickshanks DPI for coordinate error=     0.0716
DPI based on free R factor           =     0.0735
Overall figure of merit              =     0.7618
ML based su of positional parameters =     0.0659
ML based su of thermal parameters    =     1.9252
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02


 fvalues    239823.95       10114.687       1490966.4       1490871.1    

 fvalues    239823.95       10114.687       1490911.0       1490937.3    
 fvalues    239823.95       10114.687       1490911.0       1490937.3    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  79.95 id.= 100.60 dev= 20.643 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_1-47A.mtz 




-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.700     1.643
Bond angles  : others                          4936     1.584     1.576
Torsion angles, period  1. refined              316     6.093     5.000
Torsion angles, period  2. refined              132    29.802    23.258
Torsion angles, period  3. refined              350    13.299    15.000
Torsion angles, period  4. refined               10    15.419    15.000
Chiral centres: refined atoms                   326     0.084     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   575     0.240     0.200
VDW repulsions.others                          2118     0.188     0.200
VDW; torsion: refined_atoms                    1296     0.179     0.200
VDW; torsion.others                            1038     0.087     0.200
HBOND: refined_atoms                            233     0.175     0.200
HBOND.others                                      1     0.102     0.200
Metal-ion: refined_atoms                         16     0.073     0.200
VDW repulsions: symmetry: refined_atoms          17     0.289     0.200
VDW repulsions: symmetry: others                 47     0.237     0.200
HBOND: symmetry: refined_atoms                   19     0.288     0.200
M. chain bond B values: refined atoms          1270     1.773     2.334
M. chain bond B values: others                 1269     1.772     2.333
M. chain angle B values: refined atoms         1584     2.239     3.501
M. chain angle B values: others                1585     2.239     3.501
S. chain bond B values: refined atoms          1231     2.728     2.558
S. chain bond B values: others                 1231     2.727     2.559
S. chain angle B values: refined atoms         1821     3.775     3.747
S. chain angle B values: others                1821     3.773     3.749
Long range B values: refined atoms             3090     4.991    29.674
Long range B values: others                    3091     4.991    29.684
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0779, B  =   -0.0148
Partial structure    1: scale =     0.4286, B  =   47.9619
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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.033    3109  99.97   649.4   671.2  0.16  0.14     168   634.1   644.4  0.20  0.18
 0.099    5337  99.93   469.8   441.1  0.16  0.15     273   471.6   443.5  0.19  0.18
 0.165    6688  99.42   249.0   242.6  0.16  0.14     361   261.3   251.8  0.19  0.17
 0.231    7828  98.74   159.3   151.7  0.16  0.15     408   164.3   155.4  0.20  0.18
 0.298    8701  97.96    88.4    86.8  0.19  0.17     481    91.8    90.0  0.23  0.20
 0.364    9559  97.22    52.1    52.3  0.25  0.24     476    52.2    52.4  0.28  0.26
 0.430    9148  85.92    32.9    35.2  0.37  0.38     451    32.1    35.2  0.39  0.39
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0332   2231   0.924    879   0.851   3110   0.903  0.933  0.9652  0.9722  0.9154  0.9404
  0.0993   4423   0.911    914   0.819   5337   0.895  1.024  0.9610  0.9696  0.9144  0.9498
  0.1654   5812   0.891    876   0.804   6688   0.879  0.996  0.9574  0.9630  0.9164  0.9449
  0.2315   6992   0.886    836   0.792   7828   0.876  1.017  0.9530  0.9610  0.9083  0.9433
  0.2976   7872   0.829    829   0.710   8701   0.817  0.956  0.9252  0.9317  0.8785  0.9148
  0.3636   8746   0.738    813   0.674   9559   0.732  0.846  0.8602  0.8644  0.8002  0.8426
  0.4297   8519   0.431    646   0.419   9165   0.430  0.444  0.5429  0.5800  0.5861  0.6520
 $$
Resolution limits                    =     79.981     1.470
Number of used reflections           =      50387
Percentage observed                  =    95.9959
Percentage of free reflections       =     4.9445
Overall R factor                     =     0.1761
Free R factor                        =     0.2051
Average Fourier shell correlation    =     0.8702
AverageFree Fourier shell correlation=     0.8622
Overall weighted R factor            =     0.1534
Free weighted R factor               =     0.1828
Overall weighted R2 factor           =     0.1419
Free weighted R2 factor              =     0.1889
Average correlation coefficient      =     0.8671
Overall correlation coefficient      =     0.9737
Free correlation coefficient         =     0.9619
Cruickshanks DPI for coordinate error=     0.0716
DPI based on free R factor           =     0.0735
Overall figure of merit              =     0.7616
ML based su of positional parameters =     0.0659
ML based su of thermal parameters    =     1.9252
-----------------------------------------------------------------------------
  Time in seconds: CPU =        56.52
             Elapsed =           0.00

    ****           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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1760   0.2050   0.777      239721.   12794.3   0.0117  0.852   1.705  1.043   0.084
       1   0.1762   0.2048   0.770      239746.   12796.9   0.0115  0.835   1.691  1.034   0.084
       2   0.1760   0.2048   0.765      239855.   12802.5   0.0116  0.847   1.698  1.039   0.084
       3   0.1760   0.2049   0.762      239808.   12802.7   0.0116  0.847   1.700  1.040   0.084
       4   0.1760   0.2049   0.762      239820.   12803.6   0.0116  0.847   1.700  1.040   0.084
       5   0.1760   0.2049   0.762      239806.   12803.0   0.0116  0.847   1.700  1.040   0.084
       6   0.1760   0.2050   0.762      239817.   12803.6   0.0116  0.847   1.700  1.040   0.084
       7   0.1761   0.2051   0.762      239813.   12803.9   0.0116  0.846   1.700  1.040   0.084
       8   0.1761   0.2051   0.762      239813.   12804.0   0.0116  0.846   1.700  1.040   0.084
       9   0.1761   0.2051   0.762      239818.   12804.3   0.0116  0.846   1.700  1.040   0.084
      10   0.1761   0.2051   0.762      239828.   12804.7   0.0116  0.846   1.700  1.040   0.084
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1760   0.1761
             R free    0.2050   0.2051
     Rms BondLength    0.0117   0.0116
      Rms BondAngle    1.7047   1.7000
     Rms ChirVolume    0.0841   0.0839
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      94.9s System:    0.3s Elapsed:     1:35