###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
 ###############################################################
 User: maly  Run date: 26/ 5/2020 Run time: 16:40:22 


 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 1.58     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_1-59A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-58A.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_1-58A.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       0.0572
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.5800
  Estimated number of reflections :      65790
  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  1.5800

  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_1-59A.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=   2.340 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=   2.601 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=   2.419 ideal_dist=   2.320
            ch:AAA  res:  59  ASP              at:OD1 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.328 ideal_dist=   2.320
            ch:AAA  res:  61  GLN              at:O   .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.367 ideal_dist=   2.320
            ch:AAA  res: 138  ASP              at:OD2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.001 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=   1.923 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=   2.442 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=   2.590 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=   2.781 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=   2.428 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=   2.407 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=   2.614 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=   2.427 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=   2.636 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=   2.462 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=   2.292 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       2229
Number of   all  reflections      44675
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          44675

   Current auto weighting coefficient =    6.4496355    

 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= 20.637 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                 :    59   59   81
 Minimum acceptable grid spacing:   133  133  184
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    59   59   81
 Minimum acceptable grid spacing:   133  133  184
 Weight matrix   0.35317943    
 Actual weight    6.4496355      is applied to the X-ray term
Norm of X_ray positional gradient                42.9
Norm of Geom. positional gradient                87.6
Norm of X_ray B-factor gradient                  68.3
Norm of Geom. B-factor gradient                  61.4
Product of X_ray and Geom posit. gradients     -0.283E+08
 Cosine of angle between them                      -0.508
Product of X_ray and Geom B-fact gradients     -0.182E+08
 Cosine of angle between them                      -0.879


Residuals: XRAY=     0.1338E+07 GEOM=     0.1800E+05 TOTAL=     0.1356E+07
 function value    1356375.6    

-------------------------------------------------------------------------------
             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     1.720     1.643
Bond angles  : others                          4936     2.470     1.576
Torsion angles, period  1. refined              316     6.122     5.000
Torsion angles, period  2. refined              132    29.798    23.258
Torsion angles, period  3. refined              350    13.324    15.000
Torsion angles, period  4. refined               10    15.743    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                   566     0.242     0.200
VDW repulsions.others                          2068     0.222     0.200
VDW; torsion: refined_atoms                    1301     0.179     0.200
VDW; torsion.others                            1008     0.077     0.200
HBOND: refined_atoms                            237     0.175     0.200
HBOND.others                                      1     0.103     0.200
Metal-ion: refined_atoms                         16     0.072     0.200
VDW repulsions: symmetry: refined_atoms          17     0.292     0.200
VDW repulsions: symmetry: others                 43     0.261     0.200
HBOND: symmetry: refined_atoms                   21     0.279     0.200
M. chain bond B values: refined atoms          1270     1.782     2.287
M. chain bond B values: others                 1269     1.781     2.287
M. chain angle B values: refined atoms         1584     2.250     3.430
M. chain angle B values: others                1585     2.250     3.431
S. chain bond B values: refined atoms          1231     2.732     2.512
S. chain bond B values: others                 1231     2.731     2.513
S. chain angle B values: refined atoms         1821     3.777     3.678
S. chain angle B values: others                1821     3.776     3.679
Long range B values: refined atoms             3088     4.962    29.074
Long range B values: others                    3089     4.962    29.084
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0648, B  =   -0.0387
Partial structure    1: scale =     0.4195, B  =   48.0630
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.86 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.029    2533  99.96   649.4   671.8  0.17  0.14     138   646.3   651.5  0.20  0.18
 0.086    4316  99.98   545.3   513.7  0.16  0.14     223   535.8   500.7  0.18  0.17
 0.143    5446  99.69   301.0   293.6  0.16  0.15     289   314.2   306.1  0.20  0.18
 0.200    6331  99.08   201.6   194.8  0.15  0.14     347   209.1   201.9  0.18  0.16
 0.258    7094  98.43   129.5   126.2  0.17  0.15     367   129.9   124.8  0.21  0.19
 0.315    7716  97.77    76.4    77.5  0.21  0.18     431    75.9    77.7  0.24  0.22
 0.372    8387  97.10    49.7    51.7  0.28  0.26     399    50.1    52.8  0.30  0.29
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0288   1768   0.913    766   0.839   2534   0.890  0.932  0.9637  0.9693  0.9162  0.9395
  0.0860   3534   0.909    782   0.830   4316   0.894  1.027  0.9602  0.9710  0.9107  0.9515
  0.1432   4676   0.892    770   0.800   5446   0.879  0.988  0.9583  0.9629  0.9166  0.9402
  0.2004   5585   0.898    746   0.803   6331   0.887  1.008  0.9598  0.9668  0.9144  0.9499
  0.2576   6376   0.867    719   0.759   7095   0.856  0.986  0.9423  0.9523  0.8921  0.9332
  0.3148   7009   0.816    706   0.707   7715   0.806  0.914  0.9073  0.9198  0.8539  0.8972
  0.3720   7686   0.706    709   0.646   8395   0.701  0.796  0.8370  0.8395  0.7720  0.8188
 $$
Resolution limits                    =     79.981     1.580
Number of used reflections           =      41830
Percentage observed                  =    98.5472
Percentage of free reflections       =     4.9836
Overall R factor                     =     0.1692
Free R factor                        =     0.1994
Average Fourier shell correlation    =     0.9302
AverageFree Fourier shell correlation=     0.9243
Overall weighted R factor            =     0.1490
Free weighted R factor               =     0.1794
Overall weighted R2 factor           =     0.1385
Free weighted R2 factor              =     0.1886
Average correlation coefficient      =     0.9093
Overall correlation coefficient      =     0.9723
Free correlation coefficient         =     0.9591
Cruickshanks DPI for coordinate error=     0.0829
DPI based on free R factor           =     0.0836
Overall figure of merit              =     0.8293
ML based su of positional parameters =     0.0641
ML based su of thermal parameters    =     1.8953
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    207512.03       17998.652       1356375.6      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.35643214    
 Actual weight    6.4496355      is applied to the X-ray term


 function value    1347824.5    

-------------------------------------------------------------------------------
             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 =     1.0648, B  =   -0.0001
Partial structure    1: scale =     0.4195, B  =   48.0632
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.86 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1693
Free R factor                        =     0.1991
Average Fourier shell correlation    =     0.9311
AverageFree Fourier shell correlation=     0.9252
Average correlation coefficient      =     0.9097
Overall figure of merit              =     0.8314
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    207357.61       10443.494       1347824.5       1356375.6    


     CGMAT cycle number =      3

 Weight matrix   0.35734677    
 Actual weight    6.4496355      is applied to the X-ray term


 function value    1347635.6    

-------------------------------------------------------------------------------
             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 =     1.0651, B  =   -0.0346
Partial structure    1: scale =     0.4273, B  =   49.8409
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.87 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1691
Free R factor                        =     0.1992
Average Fourier shell correlation    =     0.9312
AverageFree Fourier shell correlation=     0.9253
Average correlation coefficient      =     0.9098
Overall figure of merit              =     0.8317
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02
 fvalues    207334.25       10405.228       1347635.6       1347824.5    


     CGMAT cycle number =      4

 Weight matrix   0.35670856    
 Actual weight    6.4496355      is applied to the X-ray term


 function value    1347667.4    

-------------------------------------------------------------------------------
             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 =     1.0650, B  =   -0.0293
Partial structure    1: scale =     0.4280, B  =   49.9529
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.87 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1690
Free R factor                        =     0.1991
Average Fourier shell correlation    =     0.9312
AverageFree Fourier shell correlation=     0.9253
Average correlation coefficient      =     0.9099
Overall figure of merit              =     0.8315
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02


 fvalues    207336.94       10406.225       1347649.1       1347635.6    
 fvalues    207336.94       10406.225       1347649.1       1347653.9    


     CGMAT cycle number =      5

 Weight matrix   0.35712668    
 Actual weight    6.4496355      is applied to the X-ray term


 function value    1347627.3    

-------------------------------------------------------------------------------
             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 =     1.0650, B  =   -0.0314
Partial structure    1: scale =     0.4288, B  =   49.9294
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.87 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1690
Free R factor                        =     0.1991
Average Fourier shell correlation    =     0.9312
AverageFree Fourier shell correlation=     0.9253
Average correlation coefficient      =     0.9099
Overall figure of merit              =     0.8316
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03
 fvalues    207334.55       10394.942       1347627.3       1347653.9    


     CGMAT cycle number =      6

 Weight matrix   0.35662973    
 Actual weight    6.4496355      is applied to the X-ray term


 function value    1347630.4    

-------------------------------------------------------------------------------
             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 =     1.0651, B  =   -0.0238
Partial structure    1: scale =     0.4288, B  =   49.9213
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.87 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1690
Free R factor                        =     0.1991
Average Fourier shell correlation    =     0.9312
AverageFree Fourier shell correlation=     0.9253
Average correlation coefficient      =     0.9099
Overall figure of merit              =     0.8315
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03

 fvalues    207333.41       10383.730       1347608.6       1347627.3    


     CGMAT cycle number =      7

 Weight matrix   0.35753655    
 Actual weight    6.4496355      is applied to the X-ray term


 function value    1347542.1    

-------------------------------------------------------------------------------
             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 =     1.0653, B  =   -0.0364
Partial structure    1: scale =     0.4288, B  =   49.8436
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.87 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1690
Free R factor                        =     0.1991
Average Fourier shell correlation    =     0.9312
AverageFree Fourier shell correlation=     0.9253
Average correlation coefficient      =     0.9099
Overall figure of merit              =     0.8317
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05
 fvalues    207325.81       10366.236       1347542.1       1347608.6    


     CGMAT cycle number =      8

 Weight matrix   0.35685354    
 Actual weight    6.4496355      is applied to the X-ray term


 function value    1347722.0    

-------------------------------------------------------------------------------
             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 =     1.0651, B  =   -0.0402
Partial structure    1: scale =     0.4287, B  =   49.8766
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.87 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1691
Free R factor                        =     0.1992
Average Fourier shell correlation    =     0.9311
AverageFree Fourier shell correlation=     0.9252
Average correlation coefficient      =     0.9099
Overall figure of merit              =     0.8315
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    207358.94       10363.582       1347760.1       1347542.1    

 fvalues    207358.94       10363.582       1347731.1       1347753.3    
 fvalues    207358.94       10363.582       1347731.1       1347753.3    


     CGMAT cycle number =      9

 Weight matrix   0.35685793    
 Actual weight    6.4496355      is applied to the X-ray term


 function value    1347706.1    

-------------------------------------------------------------------------------
             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 =     1.0651, B  =   -0.0383
Partial structure    1: scale =     0.4287, B  =   49.8987
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.87 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1691
Free R factor                        =     0.1993
Average Fourier shell correlation    =     0.9311
AverageFree Fourier shell correlation=     0.9252
Average correlation coefficient      =     0.9099
Overall figure of merit              =     0.8315
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02
 fvalues    207354.03       10348.301       1347706.1       1347753.3    


     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.=  79.88 id.= 100.60 dev= 20.718 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                 :    59   59   81
 Minimum acceptable grid spacing:   133  133  184
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    59   59   81
 Minimum acceptable grid spacing:   133  133  184
 Weight matrix   0.35658211    
 Actual weight    6.4496355      is applied to the X-ray term
Norm of X_ray positional gradient                42.9
Norm of Geom. positional gradient                42.9
Norm of X_ray B-factor gradient                  63.5
Norm of Geom. B-factor gradient                  63.5
Product of X_ray and Geom posit. gradients     -0.273E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.196E+08
 Cosine of angle between them                      -0.981


Residuals: XRAY=     0.1337E+07 GEOM=     0.1034E+05 TOTAL=     0.1348E+07
 function value    1347736.0    

-------------------------------------------------------------------------------
             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
Bond angles  : refined atoms                   3405     1.723     1.643
Bond angles  : others                          4936     1.589     1.576
Torsion angles, period  1. refined              316     6.113     5.000
Torsion angles, period  2. refined              132    29.808    23.258
Torsion angles, period  3. refined              350    13.333    15.000
Torsion angles, period  4. refined               10    16.030    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                   571     0.241     0.200
VDW repulsions.others                          2141     0.186     0.200
VDW; torsion: refined_atoms                    1301     0.179     0.200
VDW; torsion.others                            1060     0.087     0.200
HBOND: refined_atoms                            237     0.175     0.200
HBOND.others                                      1     0.101     0.200
Metal-ion: refined_atoms                         16     0.073     0.200
VDW repulsions: symmetry: refined_atoms          17     0.292     0.200
VDW repulsions: symmetry: others                 45     0.245     0.200
HBOND: symmetry: refined_atoms                   20     0.286     0.200
M. chain bond B values: refined atoms          1270     1.782     2.289
M. chain bond B values: others                 1269     1.781     2.289
M. chain angle B values: refined atoms         1584     2.250     3.434
M. chain angle B values: others                1585     2.249     3.435
S. chain bond B values: refined atoms          1231     2.731     2.514
S. chain bond B values: others                 1231     2.730     2.515
S. chain angle B values: refined atoms         1821     3.774     3.681
S. chain angle B values: others                1821     3.773     3.682
Long range B values: refined atoms             3092     4.961    29.093
Long range B values: others                    3093     4.961    29.103
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0650, B  =   -0.0352
Partial structure    1: scale =     0.4287, B  =   49.8821
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.87 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.029    2533  99.96   649.3   671.1  0.17  0.15     138   646.2   650.3  0.20  0.18
 0.086    4316  99.98   545.2   514.0  0.16  0.14     223   535.7   501.2  0.18  0.17
 0.143    5446  99.69   301.0   293.5  0.16  0.15     289   314.1   306.4  0.19  0.18
 0.200    6331  99.08   201.6   194.7  0.15  0.14     347   209.1   202.1  0.18  0.16
 0.258    7094  98.43   129.4   126.2  0.17  0.15     367   129.9   124.8  0.21  0.19
 0.315    7716  97.77    76.4    77.5  0.21  0.18     431    75.9    77.6  0.24  0.22
 0.372    8387  97.10    49.7    51.5  0.27  0.26     399    50.1    52.5  0.30  0.29
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0288   1768   0.920    766   0.844   2534   0.897  0.932  0.9648  0.9705  0.9144  0.9385
  0.0860   3534   0.914    782   0.836   4316   0.900  1.027  0.9617  0.9720  0.9113  0.9512
  0.1432   4676   0.892    770   0.801   5446   0.879  0.988  0.9585  0.9632  0.9168  0.9405
  0.2004   5585   0.900    746   0.805   6331   0.889  1.008  0.9603  0.9670  0.9150  0.9502
  0.2576   6376   0.865    719   0.759   7095   0.854  0.986  0.9420  0.9520  0.8923  0.9334
  0.3148   7009   0.816    706   0.706   7715   0.806  0.914  0.9078  0.9202  0.8548  0.8975
  0.3720   7686   0.711    709   0.651   8395   0.706  0.799  0.8395  0.8427  0.7728  0.8212
 $$
Resolution limits                    =     79.981     1.580
Number of used reflections           =      41830
Percentage observed                  =    98.5472
Percentage of free reflections       =     4.9836
Overall R factor                     =     0.1691
Free R factor                        =     0.1992
Average Fourier shell correlation    =     0.9311
AverageFree Fourier shell correlation=     0.9251
Overall weighted R factor            =     0.1492
Free weighted R factor               =     0.1792
Overall weighted R2 factor           =     0.1413
Free weighted R2 factor              =     0.1887
Average correlation coefficient      =     0.9099
Overall correlation coefficient      =     0.9722
Free correlation coefficient         =     0.9589
Cruickshanks DPI for coordinate error=     0.0829
DPI based on free R factor           =     0.0835
Overall figure of merit              =     0.8314
ML based su of positional parameters =     0.0637
ML based su of thermal parameters    =     1.8887
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02


 fvalues    207361.44       10342.498       1347760.8       1347706.1    

 fvalues    207361.44       10342.498       1347761.6       1347748.3    
 fvalues    207361.44       10342.498       1347761.6       1347748.3    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  79.88 id.= 100.60 dev= 20.719 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_1-58A.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     1.723     1.643
Bond angles  : others                          4936     1.589     1.576
Torsion angles, period  1. refined              316     6.112     5.000
Torsion angles, period  2. refined              132    29.808    23.258
Torsion angles, period  3. refined              350    13.333    15.000
Torsion angles, period  4. refined               10    16.031    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                   571     0.241     0.200
VDW repulsions.others                          2142     0.186     0.200
VDW; torsion: refined_atoms                    1301     0.179     0.200
VDW; torsion.others                            1061     0.087     0.200
HBOND: refined_atoms                            237     0.175     0.200
HBOND.others                                      1     0.101     0.200
Metal-ion: refined_atoms                         16     0.073     0.200
VDW repulsions: symmetry: refined_atoms          17     0.292     0.200
VDW repulsions: symmetry: others                 46     0.243     0.200
HBOND: symmetry: refined_atoms                   20     0.286     0.200
M. chain bond B values: refined atoms          1270     1.782     2.289
M. chain bond B values: others                 1269     1.781     2.289
M. chain angle B values: refined atoms         1584     2.250     3.434
M. chain angle B values: others                1585     2.249     3.435
S. chain bond B values: refined atoms          1231     2.731     2.514
S. chain bond B values: others                 1231     2.730     2.515
S. chain angle B values: refined atoms         1821     3.774     3.681
S. chain angle B values: others                1821     3.773     3.682
Long range B values: refined atoms             3092     4.961    29.093
Long range B values: others                    3093     4.961    29.103
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0649, B  =   -0.0419
Partial structure    1: scale =     0.4287, B  =   49.8779
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.87 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.029    2533  99.96   649.4   671.1  0.17  0.15     138   646.2   650.4  0.20  0.18
 0.086    4316  99.98   545.2   514.1  0.16  0.14     223   535.7   501.2  0.18  0.17
 0.143    5446  99.69   301.0   293.5  0.16  0.15     289   314.1   306.5  0.19  0.18
 0.200    6331  99.08   201.6   194.8  0.15  0.14     347   209.1   202.2  0.18  0.16
 0.258    7094  98.43   129.4   126.3  0.17  0.15     367   129.9   124.8  0.21  0.19
 0.315    7716  97.77    76.4    77.5  0.21  0.18     431    75.9    77.6  0.24  0.22
 0.372    8387  97.10    49.7    51.5  0.27  0.26     399    50.1    52.6  0.30  0.29
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0288   1768   0.920    766   0.844   2534   0.897  0.932  0.9648  0.9705  0.9144  0.9385
  0.0860   3534   0.914    782   0.836   4316   0.900  1.027  0.9617  0.9720  0.9112  0.9512
  0.1432   4676   0.892    770   0.801   5446   0.879  0.988  0.9585  0.9632  0.9168  0.9405
  0.2004   5585   0.900    746   0.805   6331   0.889  1.008  0.9603  0.9671  0.9150  0.9501
  0.2576   6376   0.865    719   0.760   7095   0.855  0.986  0.9420  0.9520  0.8923  0.9334
  0.3148   7009   0.816    706   0.706   7715   0.806  0.914  0.9079  0.9202  0.8548  0.8975
  0.3720   7686   0.712    709   0.652   8395   0.706  0.799  0.8396  0.8428  0.7728  0.8211
 $$
Resolution limits                    =     79.981     1.580
Number of used reflections           =      41830
Percentage observed                  =    98.5472
Percentage of free reflections       =     4.9836
Overall R factor                     =     0.1691
Free R factor                        =     0.1993
Average Fourier shell correlation    =     0.9312
AverageFree Fourier shell correlation=     0.9252
Overall weighted R factor            =     0.1492
Free weighted R factor               =     0.1792
Overall weighted R2 factor           =     0.1412
Free weighted R2 factor              =     0.1887
Average correlation coefficient      =     0.9099
Overall correlation coefficient      =     0.9722
Free correlation coefficient         =     0.9589
Cruickshanks DPI for coordinate error=     0.0829
DPI based on free R factor           =     0.0835
Overall figure of merit              =     0.8315
ML based su of positional parameters =     0.0637
ML based su of thermal parameters    =     1.8887
-----------------------------------------------------------------------------
  Time in seconds: CPU =        47.08
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1692   0.1994   0.829      207512.   11197.0   0.0119  0.866   1.720  1.052   0.085
       1   0.1693   0.1991   0.831      207358.   11190.0   0.0118  0.854   1.709  1.045   0.085
       2   0.1691   0.1992   0.832      207334.   11189.3   0.0119  0.865   1.717  1.050   0.085
       3   0.1690   0.1991   0.832      207339.   11189.5   0.0119  0.867   1.721  1.053   0.085
       4   0.1690   0.1991   0.832      207335.   11189.1   0.0119  0.867   1.722  1.053   0.085
       5   0.1690   0.1991   0.831      207337.   11189.2   0.0119  0.868   1.722  1.054   0.085
       6   0.1690   0.1991   0.832      207326.   11188.9   0.0119  0.867   1.722  1.054   0.085
       7   0.1691   0.1992   0.831      207354.   11190.9   0.0119  0.868   1.723  1.054   0.085
       8   0.1691   0.1993   0.831      207354.   11190.8   0.0119  0.867   1.723  1.054   0.085
       9   0.1691   0.1992   0.831      207360.   11191.1   0.0119  0.867   1.723  1.054   0.085
      10   0.1691   0.1993   0.832      207361.   11191.3   0.0119  0.867   1.723  1.054   0.085
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1692   0.1691
             R free    0.1994   0.1993
     Rms BondLength    0.0119   0.0119
      Rms BondAngle    1.7200   1.7231
     Rms ChirVolume    0.0846   0.0847
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      85.4s System:    0.2s Elapsed:     1:26