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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: 19:48:55 


 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 1.49     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_1-50A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-49A.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_1-49A.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       0.0643
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.4900
  Estimated number of reflections :      77136
  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  1.4900

  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_1-50A.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=   2.344 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=   2.595 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=   2.414 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=   2.334 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=   2.002 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=   2.027 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=   1.913 ideal_dist=   2.055
            ch:AAA  res: 166  GLU              at:OE1 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   2.440 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.592 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.789 ideal_dist=   2.320
            ch:AAA  res: 183  ASN              at:O   .->ch:AcA  res: 502  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.426 ideal_dist=   2.320
            ch:AAA  res: 185  ASP              at:OD1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.404 ideal_dist=   2.320
            ch:AAA  res: 187  GLU              at:O   .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.614 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=   2.421 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=   2.634 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=   2.466 ideal_dist=   2.320
            ch:AAA  res: 194  THR              at:OG1 .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.377 ideal_dist=   2.320
            ch:AAA  res: 194  THR              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.286 ideal_dist=   2.320
            ch:AAA  res: 197  ILE              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.319 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       2619
Number of   all  reflections      53049
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          53049

   Current auto weighting coefficient =    6.2246194    

 mode : HKRF


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



     CGMAT cycle number =      1

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.09 id.= 100.60 dev= 20.506 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  300
 Maximuum H,K,L                 :    63   63   86
 Minimum acceptable grid spacing:   140  140  193
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  300
 Maximuum H,K,L                 :    63   63   86
 Minimum acceptable grid spacing:   140  140  193
 Weight matrix   0.33416998    
 Actual weight    6.2246194      is applied to the X-ray term
Norm of X_ray positional gradient                41.9
Norm of Geom. positional gradient                87.3
Norm of X_ray B-factor gradient                  64.8
Norm of Geom. B-factor gradient                  59.3
Product of X_ray and Geom posit. gradients     -0.275E+08
 Cosine of angle between them                      -0.505
Product of X_ray and Geom B-fact gradients     -0.171E+08
 Cosine of angle between them                      -0.899


Residuals: XRAY=     0.1460E+07 GEOM=     0.1782E+05 TOTAL=     0.1478E+07
 function value    1477718.5    

-------------------------------------------------------------------------------
             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     1.706     1.643
Bond angles  : others                          4936     2.468     1.576
Torsion angles, period  1. refined              316     6.103     5.000
Torsion angles, period  2. refined              132    29.789    23.258
Torsion angles, period  3. refined              350    13.305    15.000
Torsion angles, period  4. refined               10    15.776    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                          2063     0.222     0.200
VDW; torsion: refined_atoms                    1298     0.179     0.200
VDW; torsion.others                            1002     0.077     0.200
HBOND: refined_atoms                            233     0.175     0.200
HBOND.others                                      1     0.103     0.200
Metal-ion: refined_atoms                         16     0.074     0.200
VDW repulsions: symmetry: refined_atoms          17     0.293     0.200
VDW repulsions: symmetry: others                 44     0.259     0.200
HBOND: symmetry: refined_atoms                   20     0.285     0.200
M. chain bond B values: refined atoms          1270     1.774     2.322
M. chain bond B values: others                 1269     1.774     2.321
M. chain angle B values: refined atoms         1584     2.239     3.483
M. chain angle B values: others                1585     2.239     3.484
S. chain bond B values: refined atoms          1231     2.726     2.546
S. chain bond B values: others                 1231     2.725     2.547
S. chain angle B values: refined atoms         1821     3.768     3.730
S. chain angle B values: others                1821     3.766     3.731
Long range B values: refined atoms             3087     4.992    29.482
Long range B values: others                    3088     4.992    29.492
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0760, B  =   -0.0155
Partial structure    1: scale =     0.4278, B  =   48.2505
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle    1. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle    1.  v. resln :N:1,6,7,11,12:
:Cycle    1.  and  v. resln :N:1,4,5,9,10:
:Cycle    1. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.032    2992  99.97   651.2   673.4  0.16  0.14     161   639.6   647.9  0.20  0.18
 0.097    5129  99.94   483.9   454.6  0.16  0.15     257   485.1   455.3  0.19  0.18
 0.161    6451  99.46   256.8   250.6  0.16  0.15     350   270.6   262.9  0.19  0.18
 0.225    7475  98.81   167.9   160.0  0.16  0.14     403   174.3   165.8  0.19  0.17
 0.290    8418  98.09    95.3    93.6  0.19  0.16     462    96.6    94.1  0.23  0.21
 0.354    9191  97.29    55.6    56.2  0.25  0.23     438    57.5    57.6  0.26  0.24
 0.418    9259  90.73    35.6    38.0  0.35  0.35     479    35.0    37.8  0.38  0.38
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0323   2131   0.915    862   0.842   2993   0.894  0.932  0.9638  0.9706  0.9142  0.9405
  0.0966   4243   0.907    886   0.820   5129   0.892  1.025  0.9596  0.9687  0.9129  0.9494
  0.1610   5598   0.892    853   0.803   6451   0.880  0.993  0.9571  0.9628  0.9177  0.9439
  0.2253   6664   0.888    812   0.789   7476   0.877  1.017  0.9559  0.9623  0.9135  0.9461
  0.2896   7600   0.835    817   0.717   8417   0.823  0.962  0.9253  0.9360  0.8717  0.9189
  0.3539   8401   0.762    790   0.691   9191   0.756  0.866  0.8856  0.8800  0.8342  0.8516
  0.4183   8587   0.557    682   0.533   9269   0.556  0.585  0.6782  0.6975  0.6142  0.6948
 $$
Resolution limits                    =     79.981     1.490
Number of used reflections           =      48926
Percentage observed                  =    97.0348
Percentage of free reflections       =     4.9538
Overall R factor                     =     0.1749
Free R factor                        =     0.2044
Average Fourier shell correlation    =     0.8934
AverageFree Fourier shell correlation=     0.8871
Overall weighted R factor            =     0.1526
Free weighted R factor               =     0.1825
Overall weighted R2 factor           =     0.1414
Free weighted R2 factor              =     0.1895
Average correlation coefficient      =     0.8758
Overall correlation coefficient      =     0.9735
Free correlation coefficient         =     0.9613
Cruickshanks DPI for coordinate error=     0.0732
DPI based on free R factor           =     0.0751
Overall figure of merit              =     0.7872
ML based su of positional parameters =     0.0647
ML based su of thermal parameters    =     1.8792
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    234536.44       17818.549       1477718.5      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.33188641    
 Actual weight    6.2246194      is applied to the X-ray term


 function value    1470289.1    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0758, B  =   -0.0045
Partial structure    1: scale =     0.4278, B  =   48.1193
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1751
Free R factor                        =     0.2043
Average Fourier shell correlation    =     0.8890
AverageFree Fourier shell correlation=     0.8831
Average correlation coefficient      =     0.8764
Overall figure of merit              =     0.7810
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    234557.22       10259.726       1470289.1       1477718.5    


     CGMAT cycle number =      3

 Weight matrix   0.33205098    
 Actual weight    6.2246194      is applied to the X-ray term


 function value    1470268.1    

-------------------------------------------------------------------------------
             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 =     1.0756, B  =   -0.0321
Partial structure    1: scale =     0.4279, B  =   47.9580
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1749
Free R factor                        =     0.2042
Average Fourier shell correlation    =     0.8897
AverageFree Fourier shell correlation=     0.8837
Average correlation coefficient      =     0.8763
Overall figure of merit              =     0.7827
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02
 fvalues    234560.17       10220.315       1470268.1       1470289.1    


     CGMAT cycle number =      4

 Weight matrix   0.32968318    
 Actual weight    6.2246194      is applied to the X-ray term


 function value    1470713.0    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0756, B  =   -0.0249
Partial structure    1: scale =     0.4279, B  =   47.9175
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1749
Free R factor                        =     0.2042
Average Fourier shell correlation    =     0.8872
AverageFree Fourier shell correlation=     0.8813
Average correlation coefficient      =     0.8763
Overall figure of merit              =     0.7782
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02

 fvalues    234559.05       10209.646       1470250.4       1470268.1    


     CGMAT cycle number =      5

 Weight matrix   0.32990023    
 Actual weight    6.2246194      is applied to the X-ray term


 function value    1470727.4    

-------------------------------------------------------------------------------
             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 =     1.0754, B  =   -0.0332
Partial structure    1: scale =     0.4279, B  =   47.9166
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1749
Free R factor                        =     0.2042
Average Fourier shell correlation    =     0.8874
AverageFree Fourier shell correlation=     0.8815
Average correlation coefficient      =     0.8762
Overall figure of merit              =     0.7786
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03


 fvalues    234575.20       10193.669       1470786.6       1470250.4    

 fvalues    234575.20       10193.669       1470813.4       1470335.0    
 fvalues    234575.20       10193.669       1470813.4       1470335.0    


     CGMAT cycle number =      6

 Weight matrix   0.32952648    
 Actual weight    6.2246194      is applied to the X-ray term


 function value    1470773.6    

-------------------------------------------------------------------------------
             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 =     1.0753, B  =   -0.0284
Partial structure    1: scale =     0.4279, B  =   47.9388
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1749
Free R factor                        =     0.2042
Average Fourier shell correlation    =     0.8873
AverageFree Fourier shell correlation=     0.8814
Average correlation coefficient      =     0.8762
Overall figure of merit              =     0.7785
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03


 fvalues    234577.45       10189.547       1470789.4       1470335.0    

 fvalues    234577.45       10189.547       1470781.9       1470344.9    
 fvalues    234577.45       10189.547       1470781.9       1470344.9    


     CGMAT cycle number =      7

 Weight matrix   0.32963762    
 Actual weight    6.2246194      is applied to the X-ray term


 function value    1470765.5    

-------------------------------------------------------------------------------
             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 =     1.0753, B  =   -0.0294
Partial structure    1: scale =     0.4279, B  =   47.9297
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1749
Free R factor                        =     0.2042
Average Fourier shell correlation    =     0.8874
AverageFree Fourier shell correlation=     0.8815
Average correlation coefficient      =     0.8762
Overall figure of merit              =     0.7785
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05

 fvalues    234567.08       10186.800       1470277.5       1470344.9    


     CGMAT cycle number =      8

 Weight matrix   0.32990023    
 Actual weight    6.2246194      is applied to the X-ray term


 function value    1470735.5    

-------------------------------------------------------------------------------
             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 =     1.0753, B  =   -0.0324
Partial structure    1: scale =     0.4280, B  =   47.9150
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1749
Free R factor                        =     0.2042
Average Fourier shell correlation    =     0.8874
AverageFree Fourier shell correlation=     0.8815
Average correlation coefficient      =     0.8762
Overall figure of merit              =     0.7786
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    234574.25       10177.674       1470761.3       1470277.5    

 fvalues    234574.25       10177.674       1470755.0       1470313.0    
 fvalues    234574.25       10177.674       1470755.0       1470313.0    


     CGMAT cycle number =      9

 Weight matrix   0.32986742    
 Actual weight    6.2246194      is applied to the X-ray term


 function value    1470741.9    

-------------------------------------------------------------------------------
             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 =     1.0753, B  =   -0.0326
Partial structure    1: scale =     0.4280, B  =   47.9107
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1749
Free R factor                        =     0.2042
Average Fourier shell correlation    =     0.8874
AverageFree Fourier shell correlation=     0.8815
Average correlation coefficient      =     0.8762
Overall figure of merit              =     0.7786
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02


 fvalues    234574.47       10177.301       1470749.6       1470313.0    

 fvalues    234574.47       10177.301       1470784.4       1470314.0    
 fvalues    234574.47       10177.301       1470784.4       1470314.0    


     CGMAT cycle number =     10

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  79.92 id.= 100.60 dev= 20.672 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  300
 Maximuum H,K,L                 :    63   63   86
 Minimum acceptable grid spacing:   140  140  193
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  300
 Maximuum H,K,L                 :    63   63   86
 Minimum acceptable grid spacing:   140  140  193
 Weight matrix   0.32971150    
 Actual weight    6.2246194      is applied to the X-ray term
Norm of X_ray positional gradient                41.7
Norm of Geom. positional gradient                41.8
Norm of X_ray B-factor gradient                  60.9
Norm of Geom. B-factor gradient                  61.0
Product of X_ray and Geom posit. gradients     -0.259E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.181E+08
 Cosine of angle between them                      -0.986


Residuals: XRAY=     0.1461E+07 GEOM=     0.1018E+05 TOTAL=     0.1471E+07
 function value    1470761.0    

-------------------------------------------------------------------------------
             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     1.703     1.643
Bond angles  : others                          4936     1.585     1.576
Torsion angles, period  1. refined              316     6.103     5.000
Torsion angles, period  2. refined              132    29.776    23.258
Torsion angles, period  3. refined              350    13.299    15.000
Torsion angles, period  4. refined               10    15.526    15.000
Chiral centres: refined atoms                   326     0.084     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   575     0.240     0.200
VDW repulsions.others                          2098     0.192     0.200
VDW; torsion: refined_atoms                    1295     0.179     0.200
VDW; torsion.others                             991     0.089     0.200
HBOND: refined_atoms                            234     0.175     0.200
HBOND.others                                      1     0.104     0.200
Metal-ion: refined_atoms                         16     0.073     0.200
VDW repulsions: symmetry: refined_atoms          17     0.290     0.200
VDW repulsions: symmetry: others                 46     0.238     0.200
HBOND: symmetry: refined_atoms                   20     0.282     0.200
M. chain bond B values: refined atoms          1270     1.769     2.326
M. chain bond B values: others                 1269     1.769     2.325
M. chain angle B values: refined atoms         1584     2.238     3.489
M. chain angle B values: others                1585     2.238     3.490
S. chain bond B values: refined atoms          1231     2.726     2.550
S. chain bond B values: others                 1231     2.725     2.551
S. chain angle B values: refined atoms         1821     3.770     3.736
S. chain angle B values: others                1821     3.769     3.737
Long range B values: refined atoms             3090     4.985    29.572
Long range B values: others                    3091     4.985    29.581
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0753, B  =   -0.0306
Partial structure    1: scale =     0.4280, B  =   47.9035
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.83 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.032    2992  99.97   651.6   673.9  0.16  0.14     161   640.0   648.5  0.20  0.18
 0.097    5129  99.94   484.2   454.6  0.16  0.15     257   485.4   455.9  0.19  0.17
 0.161    6451  99.46   256.9   250.6  0.16  0.15     350   270.8   262.9  0.19  0.18
 0.225    7475  98.81   168.0   160.1  0.16  0.14     403   174.5   166.0  0.19  0.17
 0.290    8418  98.09    95.4    93.6  0.19  0.16     462    96.6    94.1  0.23  0.21
 0.354    9191  97.29    55.7    56.1  0.24  0.23     438    57.6    57.5  0.26  0.24
 0.418    9259  90.73    35.6    37.9  0.35  0.35     479    35.0    37.7  0.38  0.38
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0323   2131   0.924    862   0.850   2993   0.903  0.932  0.9654  0.9722  0.9145  0.9408
  0.0966   4243   0.911    886   0.826   5129   0.896  1.025  0.9609  0.9697  0.9132  0.9492
  0.1610   5598   0.891    853   0.801   6451   0.879  0.993  0.9569  0.9625  0.9177  0.9436
  0.2253   6664   0.890    812   0.793   7476   0.880  1.017  0.9567  0.9631  0.9138  0.9462
  0.2896   7600   0.835    817   0.717   8417   0.823  0.962  0.9252  0.9360  0.8712  0.9188
  0.3539   8401   0.758    790   0.685   9191   0.752  0.866  0.8834  0.8780  0.8345  0.8524
  0.4183   8587   0.509    682   0.489   9269   0.507  0.552  0.6483  0.6662  0.6140  0.6961
 $$
Resolution limits                    =     79.981     1.490
Number of used reflections           =      48926
Percentage observed                  =    97.0348
Percentage of free reflections       =     4.9538
Overall R factor                     =     0.1749
Free R factor                        =     0.2043
Average Fourier shell correlation    =     0.8874
AverageFree Fourier shell correlation=     0.8814
Overall weighted R factor            =     0.1526
Free weighted R factor               =     0.1822
Overall weighted R2 factor           =     0.1416
Free weighted R2 factor              =     0.1892
Average correlation coefficient      =     0.8762
Overall correlation coefficient      =     0.9735
Free correlation coefficient         =     0.9614
Cruickshanks DPI for coordinate error=     0.0732
DPI based on free R factor           =     0.0750
Overall figure of merit              =     0.7786
ML based su of positional parameters =     0.0651
ML based su of thermal parameters    =     1.8993
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02


 fvalues    234578.14       10177.039       1470753.3       1470314.0    

 fvalues    234578.14       10177.039       1470766.4       1470336.6    
 fvalues    234578.14       10177.039       1470766.4       1470336.6    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  79.92 id.= 100.60 dev= 20.672 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_1-49A.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     1.703     1.643
Bond angles  : others                          4936     1.585     1.576
Torsion angles, period  1. refined              316     6.103     5.000
Torsion angles, period  2. refined              132    29.776    23.258
Torsion angles, period  3. refined              350    13.299    15.000
Torsion angles, period  4. refined               10    15.526    15.000
Chiral centres: refined atoms                   326     0.084     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   575     0.240     0.200
VDW repulsions.others                          2098     0.192     0.200
VDW; torsion: refined_atoms                    1295     0.179     0.200
VDW; torsion.others                             991     0.089     0.200
HBOND: refined_atoms                            234     0.175     0.200
HBOND.others                                      1     0.104     0.200
Metal-ion: refined_atoms                         16     0.073     0.200
VDW repulsions: symmetry: refined_atoms          17     0.290     0.200
VDW repulsions: symmetry: others                 46     0.238     0.200
HBOND: symmetry: refined_atoms                   20     0.282     0.200
M. chain bond B values: refined atoms          1270     1.769     2.326
M. chain bond B values: others                 1269     1.769     2.325
M. chain angle B values: refined atoms         1584     2.238     3.489
M. chain angle B values: others                1585     2.238     3.490
S. chain bond B values: refined atoms          1231     2.726     2.550
S. chain bond B values: others                 1231     2.725     2.551
S. chain angle B values: refined atoms         1821     3.770     3.736
S. chain angle B values: others                1821     3.769     3.737
Long range B values: refined atoms             3090     4.985    29.572
Long range B values: others                    3091     4.985    29.581
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0752, B  =   -0.0266
Partial structure    1: scale =     0.4280, B  =   47.9024
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.83 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.032    2992  99.97   651.7   673.8  0.16  0.14     161   640.0   648.5  0.20  0.18
 0.097    5129  99.94   484.2   454.6  0.16  0.15     257   485.5   455.9  0.19  0.17
 0.161    6451  99.46   257.0   250.6  0.16  0.15     350   270.8   262.8  0.19  0.18
 0.225    7475  98.81   168.0   160.1  0.16  0.14     403   174.5   166.0  0.19  0.17
 0.290    8418  98.09    95.4    93.6  0.19  0.16     462    96.6    94.1  0.23  0.21
 0.354    9191  97.29    55.7    56.1  0.24  0.23     438    57.6    57.5  0.26  0.24
 0.418    9259  90.73    35.6    37.8  0.35  0.35     479    35.0    37.7  0.38  0.38
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0323   2131   0.924    862   0.850   2993   0.903  0.932  0.9654  0.9722  0.9145  0.9408
  0.0966   4243   0.911    886   0.826   5129   0.896  1.025  0.9609  0.9697  0.9132  0.9492
  0.1610   5598   0.891    853   0.801   6451   0.879  0.993  0.9568  0.9625  0.9177  0.9436
  0.2253   6664   0.890    812   0.793   7476   0.880  1.017  0.9566  0.9631  0.9138  0.9462
  0.2896   7600   0.835    817   0.717   8417   0.823  0.962  0.9252  0.9359  0.8712  0.9188
  0.3539   8401   0.758    790   0.685   9191   0.752  0.866  0.8833  0.8779  0.8345  0.8524
  0.4183   8587   0.508    682   0.489   9269   0.507  0.552  0.6481  0.6660  0.6140  0.6961
 $$
Resolution limits                    =     79.981     1.490
Number of used reflections           =      48926
Percentage observed                  =    97.0348
Percentage of free reflections       =     4.9538
Overall R factor                     =     0.1749
Free R factor                        =     0.2042
Average Fourier shell correlation    =     0.8873
AverageFree Fourier shell correlation=     0.8814
Overall weighted R factor            =     0.1526
Free weighted R factor               =     0.1822
Overall weighted R2 factor           =     0.1416
Free weighted R2 factor              =     0.1892
Average correlation coefficient      =     0.8762
Overall correlation coefficient      =     0.9735
Free correlation coefficient         =     0.9614
Cruickshanks DPI for coordinate error=     0.0732
DPI based on free R factor           =     0.0750
Overall figure of merit              =     0.7784
ML based su of positional parameters =     0.0651
ML based su of thermal parameters    =     1.8993
-----------------------------------------------------------------------------
  Time in seconds: CPU =        67.25
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1749   0.2044   0.787      234536.   12543.8   0.0117  0.852   1.706  1.043   0.084
       1   0.1751   0.2043   0.781      234557.   12546.1   0.0115  0.837   1.693  1.035   0.084
       2   0.1749   0.2042   0.783      234560.   12547.3   0.0116  0.848   1.701  1.040   0.084
       3   0.1749   0.2042   0.778      234633.   12550.3   0.0116  0.849   1.703  1.042   0.084
       4   0.1749   0.2042   0.779      234638.   12550.9   0.0116  0.849   1.703  1.042   0.084
       5   0.1749   0.2042   0.779      234646.   12551.3   0.0116  0.849   1.703  1.042   0.084
       6   0.1749   0.2042   0.779      234645.   12551.2   0.0116  0.849   1.703  1.042   0.084
       7   0.1749   0.2042   0.779      234642.   12551.2   0.0116  0.849   1.703  1.042   0.084
       8   0.1749   0.2042   0.779      234643.   12551.3   0.0116  0.849   1.703  1.042   0.084
       9   0.1749   0.2043   0.779      234646.   12551.4   0.0116  0.849   1.703  1.042   0.084
      10   0.1749   0.2042   0.778      234651.   12551.6   0.0116  0.849   1.703  1.042   0.084
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1749   0.1749
             R free    0.2044   0.2042
     Rms BondLength    0.0117   0.0116
      Rms BondAngle    1.7057   1.7029
     Rms ChirVolume    0.0845   0.0840
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:     105.5s System:    0.3s Elapsed:     1:46