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 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
 ###############################################################
 User: maly  Run date: 26/ 5/2020 Run time: 15:34:49 


 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 1.62     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_1-63A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-62A.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_1-62A.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       0.0544
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.6200
  Estimated number of reflections :      62009
  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  1.6200

  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_1-63A.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=   2.348 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=   2.592 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=   2.425 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=   2.322 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=   2.001 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=   2.037 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=   1.925 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=   2.448 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=   2.587 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=   2.423 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=   2.406 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=   2.623 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=   2.435 ideal_dist=   2.320
            ch:AAA  res: 190  GLU              at:OE2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.632 ideal_dist=   2.320
            ch:AAA  res: 190  GLU              at:OE2 .->ch:AcA  res: 502  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.345 ideal_dist=   2.320
            ch:AAA  res: 193  TYR              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.451 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=   2.372 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=   2.294 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=   2.317 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       2067
Number of   all  reflections      41506
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          41506

   Current auto weighting coefficient =    6.5496488    

 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.=  81.10 id.= 100.60 dev= 19.491 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                 :    58   58   79
 Minimum acceptable grid spacing:   131  131  181
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    58   58   79
 Minimum acceptable grid spacing:   131  131  181
 Weight matrix   0.34756216    
 Actual weight    6.5496488      is applied to the X-ray term
Norm of X_ray positional gradient                42.4
Norm of Geom. positional gradient                87.5
Norm of X_ray B-factor gradient                  68.0
Norm of Geom. B-factor gradient                  62.1
Product of X_ray and Geom posit. gradients     -0.277E+08
 Cosine of angle between them                      -0.503
Product of X_ray and Geom B-fact gradients     -0.186E+08
 Cosine of angle between them                      -0.887


Residuals: XRAY=     0.1281E+07 GEOM=     0.1803E+05 TOTAL=     0.1299E+07
 function value    1299421.3    

-------------------------------------------------------------------------------
             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     1.708     1.643
Bond angles  : others                          4936     2.469     1.576
Torsion angles, period  1. refined              316     6.173     5.000
Torsion angles, period  2. refined              132    29.832    23.258
Torsion angles, period  3. refined              350    13.351    15.000
Torsion angles, period  4. refined               10    16.182    15.000
Chiral centres: refined atoms                   326     0.084     0.200
Planar groups: refined atoms                   2920     0.010     0.020
Planar groups: others                           554     0.014     0.020
VDW repulsions: refined_atoms                   570     0.241     0.200
VDW repulsions.others                          2080     0.222     0.200
VDW; torsion: refined_atoms                    1298     0.179     0.200
VDW; torsion.others                            1002     0.077     0.200
HBOND: refined_atoms                            240     0.174     0.200
HBOND.others                                      1     0.089     0.200
Metal-ion: refined_atoms                         15     0.074     0.200
VDW repulsions: symmetry: refined_atoms          17     0.293     0.200
VDW repulsions: symmetry: others                 44     0.261     0.200
HBOND: symmetry: refined_atoms                   20     0.286     0.200
M. chain bond B values: refined atoms          1270     1.790     2.274
M. chain bond B values: others                 1269     1.789     2.274
M. chain angle B values: refined atoms         1584     2.269     3.411
M. chain angle B values: others                1585     2.269     3.412
S. chain bond B values: refined atoms          1231     2.733     2.501
S. chain bond B values: others                 1231     2.733     2.503
S. chain angle B values: refined atoms         1821     3.799     3.661
S. chain angle B values: others                1821     3.798     3.662
Long range B values: refined atoms             3092     5.028    28.898
Long range B values: others                    3093     5.028    28.908
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0637, B  =   -0.0117
Partial structure    1: scale =     0.4220, B  =   48.3966
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.027    2361 100.00   646.3   668.8  0.17  0.15     129   637.1   641.5  0.20  0.18
 0.082    4000  99.95   573.1   541.8  0.15  0.14     217   553.2   517.3  0.18  0.17
 0.136    5072  99.72   318.0   309.2  0.17  0.15     264   328.3   322.2  0.19  0.18
 0.191    5882  99.17   214.6   209.2  0.15  0.13     325   222.6   214.7  0.18  0.17
 0.245    6608  98.59   145.1   141.0  0.17  0.15     329   145.5   141.2  0.20  0.18
 0.299    7193  98.00    87.6    88.7  0.20  0.17     402    88.4    89.1  0.23  0.21
 0.354    7789  97.25    56.3    58.8  0.26  0.24     372    58.1    60.5  0.27  0.25
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0274   1637   0.909    725   0.841   2362   0.888  0.930  0.9621  0.9685  0.9109  0.9374
  0.0818   3250   0.915    750   0.830   4000   0.899  1.026  0.9616  0.9724  0.9171  0.9527
  0.1362   4343   0.887    729   0.802   5072   0.875  0.987  0.9580  0.9613  0.9172  0.9375
  0.1906   5169   0.901    713   0.800   5882   0.889  1.001  0.9608  0.9676  0.9151  0.9507
  0.2450   5921   0.873    687   0.780   6608   0.864  0.992  0.9464  0.9557  0.8972  0.9375
  0.2994   6509   0.822    684   0.699   7193   0.810  0.926  0.9153  0.9287  0.8530  0.9102
  0.3538   7125   0.748    672   0.683   7797   0.743  0.831  0.8771  0.8729  0.8217  0.8481
 $$
Resolution limits                    =     79.981     1.620
Number of used reflections           =      38914
Percentage observed                  =    98.6653
Percentage of free reflections       =     4.9766
Overall R factor                     =     0.1668
Free R factor                        =     0.1981
Average Fourier shell correlation    =     0.9391
AverageFree Fourier shell correlation=     0.9340
Overall weighted R factor            =     0.1474
Free weighted R factor               =     0.1788
Overall weighted R2 factor           =     0.1387
Free weighted R2 factor              =     0.1879
Average correlation coefficient      =     0.9181
Overall correlation coefficient      =     0.9717
Free correlation coefficient         =     0.9575
Cruickshanks DPI for coordinate error=     0.0881
DPI based on free R factor           =     0.0882
Overall figure of merit              =     0.8400
ML based su of positional parameters =     0.0651
ML based su of thermal parameters    =     1.9462
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    195643.47       18025.256       1299421.3      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.35003957    
 Actual weight    6.5496488      is applied to the X-ray term


 function value    1291033.6    

-------------------------------------------------------------------------------
             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 =     1.0633, B  =   -0.0192
Partial structure    1: scale =     0.4290, B  =   50.0115
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.89 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1669
Free R factor                        =     0.1980
Average Fourier shell correlation    =     0.9396
AverageFree Fourier shell correlation=     0.9345
Average correlation coefficient      =     0.9186
Overall figure of merit              =     0.8417
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    195521.38       10437.303       1291033.6       1299421.3    


     CGMAT cycle number =      3

 Weight matrix   0.34909245    
 Actual weight    6.5496488      is applied to the X-ray term


 function value    1291202.1    

-------------------------------------------------------------------------------
             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 =     1.0626, B  =   -0.0323
Partial structure    1: scale =     0.4285, B  =   49.8497
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.89 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1669
Free R factor                        =     0.1982
Average Fourier shell correlation    =     0.9396
AverageFree Fourier shell correlation=     0.9344
Average correlation coefficient      =     0.9186
Overall figure of merit              =     0.8415
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02


 fvalues    195573.27       10392.844       1291353.1       1291033.6    

 fvalues    195573.27       10392.844       1291371.4       1291329.1    
 fvalues    195573.27       10392.844       1291371.4       1291329.1    


     CGMAT cycle number =      4

 Weight matrix   0.34939331    
 Actual weight    6.5496488      is applied to the X-ray term


 function value    1291383.9    

-------------------------------------------------------------------------------
             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 =     1.0617, B  =   -0.0473
Partial structure    1: scale =     0.4283, B  =   49.8286
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.89 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1669
Free R factor                        =     0.1982
Average Fourier shell correlation    =     0.9396
AverageFree Fourier shell correlation=     0.9345
Average correlation coefficient      =     0.9186
Overall figure of merit              =     0.8416
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02


 fvalues    195587.78       10389.668       1291419.1       1291329.1    
 fvalues    195587.78       10389.668       1291419.1       1291420.9    


     CGMAT cycle number =      5

 Weight matrix   0.34925732    
 Actual weight    6.5496488      is applied to the X-ray term


 function value    1291186.1    

-------------------------------------------------------------------------------
             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 =     1.0622, B  =   -0.0255
Partial structure    1: scale =     0.4290, B  =   49.9152
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.89 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1668
Free R factor                        =     0.1980
Average Fourier shell correlation    =     0.9396
AverageFree Fourier shell correlation=     0.9345
Average correlation coefficient      =     0.9186
Overall figure of merit              =     0.8416
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03
 fvalues    195552.70       10384.585       1291186.1       1291420.9    


     CGMAT cycle number =      6

 Weight matrix   0.34908453    
 Actual weight    6.5496488      is applied to the X-ray term


 function value    1291294.5    

-------------------------------------------------------------------------------
             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 =     1.0620, B  =   -0.0241
Partial structure    1: scale =     0.4287, B  =   49.9071
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.89 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1669
Free R factor                        =     0.1982
Average Fourier shell correlation    =     0.9396
AverageFree Fourier shell correlation=     0.9345
Average correlation coefficient      =     0.9186
Overall figure of merit              =     0.8415
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03


 fvalues    195569.59       10374.718       1291248.5       1291186.1    
 fvalues    195569.59       10374.718       1291248.5       1291286.9    


     CGMAT cycle number =      7

 Weight matrix   0.34956869    
 Actual weight    6.5496488      is applied to the X-ray term


 function value    1291131.5    

-------------------------------------------------------------------------------
             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 =     1.0622, B  =   -0.0221
Partial structure    1: scale =     0.4290, B  =   50.1165
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.89 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1668
Free R factor                        =     0.1980
Average Fourier shell correlation    =     0.9396
AverageFree Fourier shell correlation=     0.9345
Average correlation coefficient      =     0.9187
Overall figure of merit              =     0.8417
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05
 fvalues    195548.02       10360.602       1291131.5       1291286.9    


     CGMAT cycle number =      8

 Weight matrix   0.34846434    
 Actual weight    6.5496488      is applied to the X-ray term


 function value    1291187.4    

-------------------------------------------------------------------------------
             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 =     1.0622, B  =   -0.0094
Partial structure    1: scale =     0.4291, B  =   50.1562
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.89 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1668
Free R factor                        =     0.1981
Average Fourier shell correlation    =     0.9395
AverageFree Fourier shell correlation=     0.9344
Average correlation coefficient      =     0.9186
Overall figure of merit              =     0.8414
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    195559.25       10344.174       1291127.6       1291131.5    
 fvalues    195559.25       10344.174       1291127.6       1291188.5    


     CGMAT cycle number =      9

 Weight matrix   0.34947222    
 Actual weight    6.5496488      is applied to the X-ray term


 function value    1291126.5    

-------------------------------------------------------------------------------
             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 =     1.0623, B  =   -0.0240
Partial structure    1: scale =     0.4291, B  =   50.2750
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.89 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1668
Free R factor                        =     0.1981
Average Fourier shell correlation    =     0.9396
AverageFree Fourier shell correlation=     0.9345
Average correlation coefficient      =     0.9186
Overall figure of merit              =     0.8416
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02
 fvalues    195552.05       10329.240       1291126.5       1291188.5    


     CGMAT cycle number =     10

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.95 id.= 100.60 dev= 19.643 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                 :    58   58   79
 Minimum acceptable grid spacing:   131  131  181
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    58   58   79
 Minimum acceptable grid spacing:   131  131  181
 Weight matrix   0.34983072    
 Actual weight    6.5496488      is applied to the X-ray term
Norm of X_ray positional gradient                42.3
Norm of Geom. positional gradient                42.3
Norm of X_ray B-factor gradient                  63.9
Norm of Geom. B-factor gradient                  63.9
Product of X_ray and Geom posit. gradients     -0.266E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.199E+08
 Cosine of angle between them                      -0.986


Residuals: XRAY=     0.1281E+07 GEOM=     0.1033E+05 TOTAL=     0.1291E+07
 function value    1291043.5    

-------------------------------------------------------------------------------
             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
Bond angles  : refined atoms                   3405     1.710     1.643
Bond angles  : others                          4936     1.586     1.576
Torsion angles, period  1. refined              316     6.155     5.000
Torsion angles, period  2. refined              132    29.838    23.258
Torsion angles, period  3. refined              350    13.327    15.000
Torsion angles, period  4. refined               10    16.008    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                   565     0.242     0.200
VDW repulsions.others                          2128     0.188     0.200
VDW; torsion: refined_atoms                    1299     0.179     0.200
VDW; torsion.others                            1033     0.087     0.200
HBOND: refined_atoms                            241     0.173     0.200
HBOND.others                                      1     0.086     0.200
Metal-ion: refined_atoms                         15     0.073     0.200
VDW repulsions: symmetry: refined_atoms          17     0.292     0.200
VDW repulsions: symmetry: others                 44     0.242     0.200
HBOND: symmetry: refined_atoms                   21     0.281     0.200
M. chain bond B values: refined atoms          1270     1.787     2.277
M. chain bond B values: others                 1269     1.786     2.276
M. chain angle B values: refined atoms         1584     2.267     3.415
M. chain angle B values: others                1585     2.267     3.415
S. chain bond B values: refined atoms          1231     2.724     2.502
S. chain bond B values: others                 1231     2.723     2.503
S. chain angle B values: refined atoms         1821     3.784     3.663
S. chain angle B values: others                1821     3.782     3.665
Long range B values: refined atoms             3086     4.976    28.893
Long range B values: others                    3087     4.976    28.903
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0626, B  =   -0.0255
Partial structure    1: scale =     0.4291, B  =   50.2852
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.89 B12 =  -0.14 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.027    2361 100.00   646.9   668.4  0.17  0.15     129   637.8   641.0  0.20  0.18
 0.082    4000  99.95   573.7   542.5  0.15  0.14     217   553.7   518.3  0.18  0.17
 0.136    5072  99.72   318.3   309.4  0.17  0.15     264   328.6   322.4  0.19  0.18
 0.191    5882  99.17   214.8   209.4  0.15  0.13     325   222.9   214.9  0.18  0.17
 0.245    6608  98.59   145.2   141.2  0.17  0.15     329   145.6   141.4  0.20  0.18
 0.299    7193  98.00    87.7    88.8  0.20  0.17     402    88.5    89.3  0.24  0.21
 0.354    7789  97.25    56.4    58.8  0.25  0.23     372    58.2    60.5  0.27  0.25
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0274   1637   0.917    725   0.846   2362   0.895  0.930  0.9630  0.9697  0.9086  0.9363
  0.0818   3250   0.920    750   0.836   4000   0.904  1.026  0.9630  0.9735  0.9177  0.9526
  0.1362   4343   0.888    729   0.802   5072   0.875  0.987  0.9582  0.9614  0.9175  0.9371
  0.1906   5169   0.901    713   0.800   5882   0.889  1.001  0.9608  0.9676  0.9154  0.9510
  0.2450   5921   0.874    687   0.782   6608   0.864  0.992  0.9468  0.9558  0.8980  0.9373
  0.2994   6509   0.826    684   0.704   7193   0.814  0.926  0.9167  0.9301  0.8532  0.9111
  0.3538   7125   0.748    672   0.679   7797   0.742  0.831  0.8766  0.8730  0.8235  0.8506
 $$
Resolution limits                    =     79.981     1.620
Number of used reflections           =      38914
Percentage observed                  =    98.6653
Percentage of free reflections       =     4.9766
Overall R factor                     =     0.1668
Free R factor                        =     0.1982
Average Fourier shell correlation    =     0.9396
AverageFree Fourier shell correlation=     0.9345
Overall weighted R factor            =     0.1477
Free weighted R factor               =     0.1789
Overall weighted R2 factor           =     0.1413
Free weighted R2 factor              =     0.1885
Average correlation coefficient      =     0.9186
Overall correlation coefficient      =     0.9716
Free correlation coefficient         =     0.9573
Cruickshanks DPI for coordinate error=     0.0881
DPI based on free R factor           =     0.0882
Overall figure of merit              =     0.8417
ML based su of positional parameters =     0.0648
ML based su of thermal parameters    =     1.9422
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02
 fvalues    195539.64       10327.555       1291043.5       1291126.5    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.93 id.= 100.60 dev= 19.665 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_1-62A.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     1.710     1.643
Bond angles  : others                          4936     1.586     1.576
Torsion angles, period  1. refined              316     6.155     5.000
Torsion angles, period  2. refined              132    29.837    23.258
Torsion angles, period  3. refined              350    13.325    15.000
Torsion angles, period  4. refined               10    15.993    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                   565     0.242     0.200
VDW repulsions.others                          2129     0.188     0.200
VDW; torsion: refined_atoms                    1300     0.179     0.200
VDW; torsion.others                            1045     0.087     0.200
HBOND: refined_atoms                            241     0.173     0.200
HBOND.others                                      1     0.086     0.200
Metal-ion: refined_atoms                         15     0.073     0.200
VDW repulsions: symmetry: refined_atoms          17     0.292     0.200
VDW repulsions: symmetry: others                 44     0.241     0.200
HBOND: symmetry: refined_atoms                   21     0.281     0.200
M. chain bond B values: refined atoms          1270     1.788     2.277
M. chain bond B values: others                 1269     1.787     2.277
M. chain angle B values: refined atoms         1584     2.268     3.415
M. chain angle B values: others                1585     2.268     3.416
S. chain bond B values: refined atoms          1231     2.726     2.502
S. chain bond B values: others                 1231     2.725     2.504
S. chain angle B values: refined atoms         1821     3.785     3.664
S. chain angle B values: others                1821     3.784     3.665
Long range B values: refined atoms             3087     4.977    28.900
Long range B values: others                    3088     4.976    28.910
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0626, B  =   -0.0221
Partial structure    1: scale =     0.4291, B  =   50.2882
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.89 B12 =  -0.14 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.027    2361 100.00   646.9   668.4  0.17  0.15     129   637.8   640.9  0.20  0.18
 0.082    4000  99.95   573.7   542.4  0.15  0.14     217   553.7   518.3  0.18  0.17
 0.136    5072  99.72   318.3   309.4  0.17  0.15     264   328.6   322.3  0.19  0.18
 0.191    5882  99.17   214.8   209.4  0.15  0.13     325   222.9   214.9  0.18  0.17
 0.245    6608  98.59   145.2   141.1  0.17  0.15     329   145.6   141.3  0.20  0.18
 0.299    7193  98.00    87.7    88.8  0.20  0.17     402    88.5    89.3  0.24  0.21
 0.354    7789  97.25    56.4    58.7  0.25  0.23     372    58.2    60.4  0.27  0.25
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0274   1637   0.917    725   0.846   2362   0.895  0.930  0.9630  0.9697  0.9086  0.9363
  0.0818   3250   0.919    750   0.836   4000   0.904  1.026  0.9630  0.9735  0.9177  0.9526
  0.1362   4343   0.888    729   0.802   5072   0.875  0.987  0.9582  0.9614  0.9175  0.9371
  0.1906   5169   0.901    713   0.800   5882   0.889  1.001  0.9608  0.9676  0.9154  0.9509
  0.2450   5921   0.874    687   0.782   6608   0.864  0.992  0.9467  0.9558  0.8979  0.9372
  0.2994   6509   0.826    684   0.704   7193   0.814  0.926  0.9167  0.9301  0.8532  0.9111
  0.3538   7125   0.748    672   0.679   7797   0.742  0.831  0.8765  0.8728  0.8234  0.8506
 $$
Resolution limits                    =     79.981     1.620
Number of used reflections           =      38914
Percentage observed                  =    98.6653
Percentage of free reflections       =     4.9766
Overall R factor                     =     0.1668
Free R factor                        =     0.1982
Average Fourier shell correlation    =     0.9396
AverageFree Fourier shell correlation=     0.9345
Overall weighted R factor            =     0.1477
Free weighted R factor               =     0.1789
Overall weighted R2 factor           =     0.1413
Free weighted R2 factor              =     0.1886
Average correlation coefficient      =     0.9186
Overall correlation coefficient      =     0.9716
Free correlation coefficient         =     0.9573
Cruickshanks DPI for coordinate error=     0.0881
DPI based on free R factor           =     0.0883
Overall figure of merit              =     0.8416
ML based su of positional parameters =     0.0648
ML based su of thermal parameters    =     1.9422
-----------------------------------------------------------------------------
  Time in seconds: CPU =        46.47
             Elapsed =         128.00

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


$TABLE: Rfactor analysis, stats vs cycle  :
$GRAPHS: vs cycle :N:1,2,3:
:FOM vs cycle :N:1,4:
:-LL vs cycle :N:1,5:
:-LLfree vs cycle :N:1,6:
:Geometry vs cycle:N:1,7,8,9,10,11:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1668   0.1981   0.840      195643.   10561.4   0.0119  0.864   1.708  1.044   0.084
       1   0.1669   0.1980   0.842      195521.   10557.5   0.0117  0.850   1.696  1.037   0.085
       2   0.1669   0.1982   0.842      195554.   10559.6   0.0118  0.860   1.705  1.043   0.085
       3   0.1669   0.1982   0.842      195582.   10561.1   0.0118  0.860   1.705  1.043   0.085
       4   0.1668   0.1980   0.842      195553.   10558.8   0.0118  0.860   1.706  1.043   0.085
       5   0.1669   0.1982   0.842      195571.   10560.3   0.0118  0.861   1.707  1.044   0.085
       6   0.1668   0.1980   0.842      195548.   10558.5   0.0118  0.861   1.708  1.044   0.085
       7   0.1668   0.1981   0.841      195559.   10559.2   0.0118  0.861   1.709  1.045   0.085
       8   0.1668   0.1981   0.842      195552.   10559.1   0.0118  0.861   1.709  1.045   0.084
       9   0.1668   0.1982   0.842      195540.   10558.5   0.0118  0.861   1.710  1.046   0.085
      10   0.1668   0.1982   0.842      195544.   10558.8   0.0118  0.862   1.710  1.046   0.085
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1668   0.1668
             R free    0.1981   0.1982
     Rms BondLength    0.0119   0.0118
      Rms BondAngle    1.7080   1.7105
     Rms ChirVolume    0.0843   0.0846
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      84.7s System:    0.3s Elapsed:     1:25