###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
 ###############################################################
 User: maly  Run date: 26/ 5/2020 Run time: 17:17:10 


 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 1.56     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_1-57A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-56A.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_1-56A.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       0.0587
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.5600
  Estimated number of reflections :      68880
  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  1.5600

  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_1-57A.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=   2.341 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=   2.600 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=   2.416 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=   2.332 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=   1.918 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=   2.783 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=   2.404 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=   2.617 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=   2.638 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=   2.347 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=   2.467 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=   2.377 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=   2.290 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=   2.321 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       2310
Number of   all  reflections      46366
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          46366

   Current auto weighting coefficient =    6.3996134    

 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.=  79.86 id.= 100.60 dev= 20.732 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    60   60   82
 Minimum acceptable grid spacing:   135  135  186
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    60   60   82
 Minimum acceptable grid spacing:   135  135  186
 Weight matrix   0.34994718    
 Actual weight    6.3996134      is applied to the X-ray term
Norm of X_ray positional gradient                42.8
Norm of Geom. positional gradient                87.8
Norm of X_ray B-factor gradient                  66.8
Norm of Geom. B-factor gradient                  61.1
Product of X_ray and Geom posit. gradients     -0.284E+08
 Cosine of angle between them                      -0.509
Product of X_ray and Geom B-fact gradients     -0.181E+08
 Cosine of angle between them                      -0.896


Residuals: XRAY=     0.1367E+07 GEOM=     0.1800E+05 TOTAL=     0.1385E+07
 function value    1385211.6    

-------------------------------------------------------------------------------
             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     1.721     1.643
Bond angles  : others                          4936     2.470     1.576
Torsion angles, period  1. refined              316     6.118     5.000
Torsion angles, period  2. refined              132    29.778    23.258
Torsion angles, period  3. refined              350    13.338    15.000
Torsion angles, period  4. refined               10    15.868    15.000
Chiral centres: refined atoms                   326     0.085     0.200
Planar groups: refined atoms                   2920     0.010     0.020
Planar groups: others                           554     0.014     0.020
VDW repulsions: refined_atoms                   571     0.241     0.200
VDW repulsions.others                          2068     0.222     0.200
VDW; torsion: refined_atoms                    1299     0.179     0.200
VDW; torsion.others                            1004     0.077     0.200
HBOND: refined_atoms                            237     0.175     0.200
HBOND.others                                      1     0.100     0.200
Metal-ion: refined_atoms                         17     0.071     0.200
VDW repulsions: symmetry: refined_atoms          17     0.292     0.200
VDW repulsions: symmetry: others                 45     0.256     0.200
HBOND: symmetry: refined_atoms                   20     0.285     0.200
M. chain bond B values: refined atoms          1270     1.783     2.293
M. chain bond B values: others                 1269     1.782     2.292
M. chain angle B values: refined atoms         1584     2.251     3.439
M. chain angle B values: others                1585     2.251     3.440
S. chain bond B values: refined atoms          1231     2.735     2.518
S. chain bond B values: others                 1231     2.735     2.519
S. chain angle B values: refined atoms         1821     3.782     3.687
S. chain angle B values: others                1821     3.781     3.688
Long range B values: refined atoms             3093     4.947    29.140
Long range B values: others                    3094     4.946    29.151
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0675, B  =   -0.0131
Partial structure    1: scale =     0.4275, B  =   50.0738
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.85 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.029    2629  99.96   651.0   672.9  0.16  0.14     142   638.5   644.1  0.20  0.18
 0.088    4470  99.98   531.9   500.6  0.16  0.15     233   532.8   497.4  0.18  0.17
 0.147    5657  99.63   290.9   284.0  0.16  0.15     294   299.8   294.4  0.20  0.18
 0.206    6567  99.03   194.1   187.1  0.15  0.14     365   202.5   194.0  0.18  0.16
 0.264    7364  98.35   121.0   118.2  0.18  0.15     376   120.6   117.2  0.22  0.20
 0.323    8012  97.70    71.4    72.3  0.21  0.19     442    73.5    74.4  0.23  0.21
 0.382    8665  96.88    46.5    48.6  0.29  0.28     419    46.2    48.9  0.33  0.31
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0295   1847   0.913    783   0.840   2630   0.892  0.932  0.9636  0.9697  0.9160  0.9395
  0.0882   3665   0.909    805   0.831   4470   0.895  1.028  0.9607  0.9705  0.9106  0.9504
  0.1469   4866   0.892    791   0.799   5657   0.879  0.987  0.9567  0.9627  0.9142  0.9419
  0.2055   5812   0.898    755   0.801   6567   0.886  1.011  0.9600  0.9666  0.9154  0.9503
  0.2642   6625   0.859    739   0.753   7364   0.848  0.980  0.9392  0.9487  0.8966  0.9307
  0.3229   7282   0.811    730   0.705   8012   0.802  0.909  0.9101  0.9145  0.8615  0.8916
  0.3816   7958   0.664    721   0.617   8679   0.660  0.750  0.8030  0.8127  0.7378  0.8028
 $$
Resolution limits                    =     79.981     1.560
Number of used reflections           =      43378
Percentage observed                  =    98.4579
Percentage of free reflections       =     4.9770
Overall R factor                     =     0.1702
Free R factor                        =     0.2004
Average Fourier shell correlation    =     0.9232
AverageFree Fourier shell correlation=     0.9177
Overall weighted R factor            =     0.1497
Free weighted R factor               =     0.1799
Overall weighted R2 factor           =     0.1406
Free weighted R2 factor              =     0.1887
Average correlation coefficient      =     0.9049
Overall correlation coefficient      =     0.9726
Free correlation coefficient         =     0.9596
Cruickshanks DPI for coordinate error=     0.0804
DPI based on free R factor           =     0.0814
Overall figure of merit              =     0.8193
ML based su of positional parameters =     0.0641
ML based su of thermal parameters    =     1.8894
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    213640.14       17997.412       1385211.6      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.35173082    
 Actual weight    6.3996134      is applied to the X-ray term


 function value    1376650.5    

-------------------------------------------------------------------------------
             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 =     1.0675, B  =   -0.0016
Partial structure    1: scale =     0.4286, B  =   50.1134
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.85 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1704
Free R factor                        =     0.2001
Average Fourier shell correlation    =     0.9241
AverageFree Fourier shell correlation=     0.9187
Average correlation coefficient      =     0.9050
Overall figure of merit              =     0.8213
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    213485.86       10423.528       1376650.5       1385211.6    


     CGMAT cycle number =      3

 Weight matrix   0.35152817    
 Actual weight    6.3996134      is applied to the X-ray term


 function value    1376612.6    

-------------------------------------------------------------------------------
             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 =     1.0673, B  =   -0.0254
Partial structure    1: scale =     0.4286, B  =   50.0534
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.85 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1703
Free R factor                        =     0.2001
Average Fourier shell correlation    =     0.9241
AverageFree Fourier shell correlation=     0.9187
Average correlation coefficient      =     0.9050
Overall figure of merit              =     0.8212
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02
 fvalues    213487.95       10372.244       1376612.6       1376650.5    


     CGMAT cycle number =      4

 Weight matrix   0.35041970    
 Actual weight    6.3996134      is applied to the X-ray term


 function value    1376649.9    

-------------------------------------------------------------------------------
             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 =     1.0673, B  =   -0.0076
Partial structure    1: scale =     0.4286, B  =   50.0192
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.85 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1703
Free R factor                        =     0.2001
Average Fourier shell correlation    =     0.9240
AverageFree Fourier shell correlation=     0.9186
Average correlation coefficient      =     0.9050
Overall figure of merit              =     0.8210
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02

 fvalues    213481.05       10360.896       1376557.0       1376612.6    


     CGMAT cycle number =      5

 Weight matrix   0.35112205    
 Actual weight    6.3996134      is applied to the X-ray term


 function value    1376545.5    

-------------------------------------------------------------------------------
             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 =     1.0676, B  =   -0.0148
Partial structure    1: scale =     0.4286, B  =   49.8365
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.85 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1703
Free R factor                        =     0.2001
Average Fourier shell correlation    =     0.9241
AverageFree Fourier shell correlation=     0.9186
Average correlation coefficient      =     0.9049
Overall figure of merit              =     0.8211
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03
 fvalues    213482.44       10340.316       1376545.5       1376557.0    


     CGMAT cycle number =      6

 Weight matrix   0.35077983    
 Actual weight    6.3996134      is applied to the X-ray term


 function value    1376553.8    

-------------------------------------------------------------------------------
             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 =     1.0676, B  =   -0.0149
Partial structure    1: scale =     0.4286, B  =   49.8156
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.85 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1703
Free R factor                        =     0.2001
Average Fourier shell correlation    =     0.9240
AverageFree Fourier shell correlation=     0.9186
Average correlation coefficient      =     0.9049
Overall figure of merit              =     0.8210
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03


 fvalues    213487.75       10326.572       1376521.9       1376545.5    
 fvalues    213487.75       10326.572       1376521.9       1376565.6    


     CGMAT cycle number =      7

 Weight matrix   0.35106546    
 Actual weight    6.3996134      is applied to the X-ray term


 function value    1376545.0    

-------------------------------------------------------------------------------
             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 =     1.0676, B  =   -0.0199
Partial structure    1: scale =     0.4285, B  =   49.8514
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.85 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1703
Free R factor                        =     0.2001
Average Fourier shell correlation    =     0.9240
AverageFree Fourier shell correlation=     0.9186
Average correlation coefficient      =     0.9049
Overall figure of merit              =     0.8211
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05
 fvalues    213487.31       10308.781       1376545.0       1376565.6    


     CGMAT cycle number =      8

 Weight matrix   0.35002950    
 Actual weight    6.3996134      is applied to the X-ray term


 function value    1376669.5    

-------------------------------------------------------------------------------
             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 =     1.0676, B  =   -0.0120
Partial structure    1: scale =     0.4285, B  =   49.7975
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.85 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1703
Free R factor                        =     0.2002
Average Fourier shell correlation    =     0.9239
AverageFree Fourier shell correlation=     0.9184
Average correlation coefficient      =     0.9048
Overall figure of merit              =     0.8208
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    213501.02       10302.757       1376636.5       1376545.0    

 fvalues    213501.02       10302.757       1376603.4       1376626.8    
 fvalues    213501.02       10302.757       1376603.4       1376626.8    


     CGMAT cycle number =      9

 Weight matrix   0.34913537    
 Actual weight    6.3996134      is applied to the X-ray term


 function value    1376686.1    

-------------------------------------------------------------------------------
             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 =     1.0677, B  =   -0.0001
Partial structure    1: scale =     0.4285, B  =   49.7534
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.85 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1703
Free R factor                        =     0.2002
Average Fourier shell correlation    =     0.9238
AverageFree Fourier shell correlation=     0.9183
Average correlation coefficient      =     0.9048
Overall figure of merit              =     0.8206
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02


 fvalues    213513.02       10285.352       1376609.9       1376626.8    
 fvalues    213513.02       10285.352       1376609.9       1376686.1    


     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.=  79.92 id.= 100.60 dev= 20.677 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    60   60   82
 Minimum acceptable grid spacing:   135  135  186
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    60   60   82
 Minimum acceptable grid spacing:   135  135  186
 Weight matrix   0.34999213    
 Actual weight    6.3996134      is applied to the X-ray term
Norm of X_ray positional gradient                42.4
Norm of Geom. positional gradient                42.4
Norm of X_ray B-factor gradient                  62.5
Norm of Geom. B-factor gradient                  62.7
Product of X_ray and Geom posit. gradients     -0.267E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.193E+08
 Cosine of angle between them                      -0.995


Residuals: XRAY=     0.1366E+07 GEOM=     0.1028E+05 TOTAL=     0.1377E+07
 function value    1376628.8    

-------------------------------------------------------------------------------
             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
Bond angles  : refined atoms                   3405     1.717     1.643
Bond angles  : others                          4936     1.588     1.576
Torsion angles, period  1. refined              316     6.107     5.000
Torsion angles, period  2. refined              132    29.814    23.258
Torsion angles, period  3. refined              350    13.319    15.000
Torsion angles, period  4. refined               10    15.832    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                   570     0.241     0.200
VDW repulsions.others                          2129     0.186     0.200
VDW; torsion: refined_atoms                    1296     0.179     0.200
VDW; torsion.others                            1063     0.087     0.200
HBOND: refined_atoms                            238     0.174     0.200
HBOND.others                                      1     0.094     0.200
Metal-ion: refined_atoms                         17     0.071     0.200
VDW repulsions: symmetry: refined_atoms          17     0.295     0.200
VDW repulsions: symmetry: others                 45     0.246     0.200
HBOND: symmetry: refined_atoms                   21     0.279     0.200
M. chain bond B values: refined atoms          1270     1.779     2.298
M. chain bond B values: others                 1269     1.778     2.297
M. chain angle B values: refined atoms         1584     2.246     3.447
M. chain angle B values: others                1585     2.246     3.448
S. chain bond B values: refined atoms          1231     2.732     2.521
S. chain bond B values: others                 1231     2.731     2.523
S. chain angle B values: refined atoms         1821     3.773     3.693
S. chain angle B values: others                1821     3.771     3.694
Long range B values: refined atoms             3089     4.965    29.221
Long range B values: others                    3090     4.965    29.231
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0678, B  =   -0.0144
Partial structure    1: scale =     0.4284, B  =   49.7354
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.85 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.029    2629  99.96   650.9   673.1  0.17  0.15     142   638.3   644.3  0.20  0.18
 0.088    4470  99.98   531.8   500.6  0.16  0.15     233   532.7   497.8  0.18  0.17
 0.147    5657  99.63   290.8   283.9  0.16  0.15     294   299.8   294.3  0.20  0.18
 0.206    6567  99.03   194.1   186.9  0.15  0.14     365   202.4   193.9  0.18  0.16
 0.264    7364  98.35   121.0   118.1  0.18  0.15     376   120.6   117.1  0.22  0.20
 0.323    8012  97.70    71.4    72.1  0.21  0.19     442    73.5    74.2  0.23  0.21
 0.382    8665  96.88    46.5    48.4  0.29  0.28     419    46.2    48.6  0.32  0.31
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0295   1847   0.921    783   0.846   2630   0.898  0.932  0.9647  0.9709  0.9153  0.9390
  0.0882   3665   0.914    805   0.837   4470   0.900  1.028  0.9623  0.9718  0.9114  0.9506
  0.1469   4866   0.893    791   0.799   5657   0.879  0.987  0.9569  0.9627  0.9148  0.9412
  0.2055   5812   0.898    755   0.803   6567   0.887  1.011  0.9600  0.9667  0.9154  0.9502
  0.2642   6625   0.859    739   0.754   7364   0.848  0.980  0.9390  0.9486  0.8961  0.9305
  0.3229   7282   0.806    730   0.697   8012   0.796  0.909  0.9088  0.9129  0.8612  0.8910
  0.3816   7958   0.671    721   0.625   8679   0.668  0.750  0.8066  0.8164  0.7398  0.8035
 $$
Resolution limits                    =     79.981     1.560
Number of used reflections           =      43378
Percentage observed                  =    98.4579
Percentage of free reflections       =     4.9770
Overall R factor                     =     0.1703
Free R factor                        =     0.2003
Average Fourier shell correlation    =     0.9239
AverageFree Fourier shell correlation=     0.9183
Overall weighted R factor            =     0.1500
Free weighted R factor               =     0.1797
Overall weighted R2 factor           =     0.1413
Free weighted R2 factor              =     0.1884
Average correlation coefficient      =     0.9048
Overall correlation coefficient      =     0.9725
Free correlation coefficient         =     0.9597
Cruickshanks DPI for coordinate error=     0.0804
DPI based on free R factor           =     0.0814
Overall figure of merit              =     0.8208
ML based su of positional parameters =     0.0641
ML based su of thermal parameters    =     1.8936
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02
 fvalues    213505.63       10275.214       1376628.8       1376686.1    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  79.92 id.= 100.60 dev= 20.677 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_1-56A.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     1.717     1.643
Bond angles  : others                          4936     1.588     1.576
Torsion angles, period  1. refined              316     6.107     5.000
Torsion angles, period  2. refined              132    29.815    23.258
Torsion angles, period  3. refined              350    13.320    15.000
Torsion angles, period  4. refined               10    15.835    15.000
Chiral centres: refined atoms                   326     0.085     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   570     0.241     0.200
VDW repulsions.others                          2126     0.186     0.200
VDW; torsion: refined_atoms                    1296     0.179     0.200
VDW; torsion.others                            1067     0.087     0.200
HBOND: refined_atoms                            239     0.174     0.200
HBOND.others                                      1     0.094     0.200
Metal-ion: refined_atoms                         17     0.071     0.200
VDW repulsions: symmetry: refined_atoms          17     0.295     0.200
VDW repulsions: symmetry: others                 46     0.244     0.200
HBOND: symmetry: refined_atoms                   21     0.279     0.200
M. chain bond B values: refined atoms          1270     1.779     2.298
M. chain bond B values: others                 1269     1.778     2.298
M. chain angle B values: refined atoms         1584     2.247     3.447
M. chain angle B values: others                1585     2.246     3.448
S. chain bond B values: refined atoms          1231     2.733     2.522
S. chain bond B values: others                 1231     2.732     2.523
S. chain angle B values: refined atoms         1821     3.773     3.693
S. chain angle B values: others                1821     3.772     3.695
Long range B values: refined atoms             3090     4.967    29.226
Long range B values: others                    3091     4.967    29.236
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0679, B  =   -0.0241
Partial structure    1: scale =     0.4284, B  =   49.7719
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.85 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.029    2629  99.96   650.8   673.1  0.17  0.15     142   638.2   644.4  0.20  0.18
 0.088    4470  99.98   531.7   500.7  0.16  0.15     233   532.6   497.9  0.18  0.17
 0.147    5657  99.63   290.8   284.0  0.16  0.15     294   299.7   294.4  0.20  0.18
 0.206    6567  99.03   194.0   187.0  0.15  0.14     365   202.4   194.0  0.18  0.16
 0.264    7364  98.35   121.0   118.2  0.18  0.15     376   120.6   117.2  0.22  0.20
 0.323    8012  97.70    71.4    72.2  0.21  0.19     442    73.5    74.2  0.23  0.21
 0.382    8665  96.88    46.5    48.4  0.29  0.28     419    46.2    48.7  0.32  0.31
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0295   1847   0.921    783   0.846   2630   0.898  0.932  0.9646  0.9709  0.9152  0.9390
  0.0882   3665   0.914    805   0.837   4470   0.900  1.028  0.9623  0.9718  0.9114  0.9507
  0.1469   4866   0.893    791   0.799   5657   0.880  0.987  0.9570  0.9627  0.9148  0.9412
  0.2055   5812   0.898    755   0.803   6567   0.887  1.011  0.9600  0.9667  0.9153  0.9502
  0.2642   6625   0.859    739   0.754   7364   0.849  0.980  0.9390  0.9486  0.8960  0.9305
  0.3229   7282   0.806    730   0.698   8012   0.796  0.909  0.9088  0.9130  0.8611  0.8910
  0.3816   7958   0.672    721   0.626   8679   0.668  0.750  0.8068  0.8165  0.7397  0.8034
 $$
Resolution limits                    =     79.981     1.560
Number of used reflections           =      43378
Percentage observed                  =    98.4579
Percentage of free reflections       =     4.9770
Overall R factor                     =     0.1703
Free R factor                        =     0.2003
Average Fourier shell correlation    =     0.9239
AverageFree Fourier shell correlation=     0.9184
Overall weighted R factor            =     0.1499
Free weighted R factor               =     0.1797
Overall weighted R2 factor           =     0.1413
Free weighted R2 factor              =     0.1885
Average correlation coefficient      =     0.9048
Overall correlation coefficient      =     0.9725
Free correlation coefficient         =     0.9596
Cruickshanks DPI for coordinate error=     0.0804
DPI based on free R factor           =     0.0814
Overall figure of merit              =     0.8209
ML based su of positional parameters =     0.0641
ML based su of thermal parameters    =     1.8936
-----------------------------------------------------------------------------
  Time in seconds: CPU =        45.97
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1702   0.2004   0.819      213640.   11499.1   0.0119  0.867   1.721  1.053   0.085
       1   0.1704   0.2001   0.821      213486.   11492.3   0.0117  0.851   1.708  1.044   0.085
       2   0.1703   0.2001   0.821      213488.   11492.7   0.0118  0.861   1.715  1.049   0.085
       3   0.1703   0.2001   0.821      213496.   11492.9   0.0118  0.862   1.717  1.051   0.085
       4   0.1703   0.2001   0.821      213482.   11492.1   0.0118  0.861   1.717  1.051   0.085
       5   0.1703   0.2001   0.821      213486.   11492.4   0.0118  0.862   1.718  1.051   0.085
       6   0.1703   0.2001   0.821      213487.   11492.6   0.0118  0.861   1.718  1.051   0.085
       7   0.1703   0.2002   0.821      213508.   11493.9   0.0118  0.861   1.718  1.051   0.085
       8   0.1703   0.2002   0.821      213513.   11494.1   0.0118  0.861   1.718  1.051   0.085
       9   0.1703   0.2003   0.821      213506.   11494.1   0.0118  0.860   1.717  1.050   0.084
      10   0.1703   0.2003   0.821      213497.   11494.0   0.0118  0.860   1.717  1.050   0.085
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1702   0.1703
             R free    0.2004   0.2003
     Rms BondLength    0.0119   0.0118
      Rms BondAngle    1.7213   1.7169
     Rms ChirVolume    0.0847   0.0845
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      84.4s System:    0.3s Elapsed:     1:25