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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: 18:39:27 


 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 1.52     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_1-53A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-52A.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_1-52A.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       0.0618
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.5200
  Estimated number of reflections :      73799
  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  1.5200

  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_1-53A.pdb
  ------------------------------
  ---  LIBRARY OF MONOMERS   ---
 _lib_name         mon_lib
 _lib_version      5.51
 _lib_update       11/07/18
  ------------------------------
  NUMBER OF MONOMERS IN THE LIBRARY          : 24624
                with complete description    : 24624
  NUMBER OF MODIFICATIONS                    :    70
  NUMBER OF LINKS                            :    77
  I am reading libraries. Please wait.
      - energy parameters
      - monomer"s description (links & mod )
  Number of atoms    :    2816
  Number of residues :     691
  Number of chains   :      15
  I am reading library. Please wait.
                mon_lib.cif
  INFO:     link is found (not be used) dist=   2.343 ideal_dist=   2.320
            ch:AAA  res:  57  ASP              at:OD1 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.594 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=   2.335 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=   2.370 ideal_dist=   2.320
            ch:AAA  res: 138  ASP              at:OD2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.004 ideal_dist=   2.058
            ch:AAA  res: 142  HIS              at:NE2 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   2.027 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=   1.916 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=   2.439 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.590 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.793 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=   2.429 ideal_dist=   2.320
            ch:AAA  res: 185  ASP              at:OD1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.405 ideal_dist=   2.320
            ch:AAA  res: 187  GLU              at:O   .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.615 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=   2.416 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=   2.631 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=   2.468 ideal_dist=   2.320
            ch:AAA  res: 194  THR              at:OG1 .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.375 ideal_dist=   2.320
            ch:AAA  res: 194  THR              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.286 ideal_dist=   2.320
            ch:AAA  res: 197  ILE              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.319 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       2471
Number of   all  reflections      50053
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          50053

   Current auto weighting coefficient =    6.2996430    

 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.=  80.04 id.= 100.60 dev= 20.560 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                 :    61   61   85
 Minimum acceptable grid spacing:   138  138  190
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    61   61   85
 Minimum acceptable grid spacing:   138  138  190
 Weight matrix   0.34225357    
 Actual weight    6.2996430      is applied to the X-ray term
Norm of X_ray positional gradient                42.5
Norm of Geom. positional gradient                87.5
Norm of X_ray B-factor gradient                  66.3
Norm of Geom. B-factor gradient                  60.0
Product of X_ray and Geom posit. gradients     -0.280E+08
 Cosine of angle between them                      -0.508
Product of X_ray and Geom B-fact gradients     -0.174E+08
 Cosine of angle between them                      -0.886


Residuals: XRAY=     0.1424E+07 GEOM=     0.1789E+05 TOTAL=     0.1442E+07
 function value    1442250.6    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.038     0.017
Bond angles  : refined atoms                   3405     1.712     1.643
Bond angles  : others                          4936     2.469     1.576
Torsion angles, period  1. refined              316     6.098     5.000
Torsion angles, period  2. refined              132    29.803    23.258
Torsion angles, period  3. refined              350    13.314    15.000
Torsion angles, period  4. refined               10    15.808    15.000
Chiral centres: refined atoms                   326     0.085     0.200
Planar groups: refined atoms                   2920     0.010     0.020
Planar groups: others                           554     0.014     0.020
VDW repulsions: refined_atoms                   571     0.241     0.200
VDW repulsions.others                          2067     0.222     0.200
VDW; torsion: refined_atoms                    1300     0.179     0.200
VDW; torsion.others                            1003     0.077     0.200
HBOND: refined_atoms                            234     0.175     0.200
HBOND.others                                      1     0.097     0.200
Metal-ion: refined_atoms                         17     0.071     0.200
VDW repulsions: symmetry: refined_atoms          17     0.295     0.200
VDW repulsions: symmetry: others                 44     0.259     0.200
HBOND: symmetry: refined_atoms                   20     0.285     0.200
M. chain bond B values: refined atoms          1270     1.781     2.311
M. chain bond B values: others                 1269     1.780     2.310
M. chain angle B values: refined atoms         1584     2.246     3.467
M. chain angle B values: others                1585     2.246     3.467
S. chain bond B values: refined atoms          1231     2.734     2.534
S. chain bond B values: others                 1231     2.733     2.536
S. chain angle B values: refined atoms         1821     3.771     3.712
S. chain angle B values: others                1821     3.770     3.714
Long range B values: refined atoms             3091     4.986    29.362
Long range B values: others                    3092     4.985    29.372
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0729, B  =   -0.0144
Partial structure    1: scale =     0.4266, B  =   49.8370
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.83 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.031    2823  99.97   652.5   675.0  0.16  0.14     152   635.5   637.7  0.20  0.18
 0.093    4842  99.98   504.0   473.5  0.16  0.15     244   511.1   481.7  0.18  0.17
 0.155    6076  99.53   269.8   264.0  0.16  0.15     332   280.2   274.3  0.19  0.18
 0.216    7078  98.87   180.3   172.6  0.16  0.14     381   189.3   180.0  0.18  0.16
 0.278    7953  98.28   105.4   103.2  0.18  0.16     410   104.1   101.8  0.23  0.21
 0.340    8645  97.44    62.3    62.9  0.23  0.21     459    66.2    66.2  0.24  0.22
 0.402    9213  95.30    40.0    42.1  0.33  0.32     444    39.0    41.8  0.36  0.36
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0311   2000   0.915    824   0.840   2824   0.893  0.932  0.9633  0.9703  0.9153  0.9404
  0.0929   3989   0.908    853   0.828   4842   0.894  1.026  0.9611  0.9694  0.9110  0.9494
  0.1547   5257   0.893    819   0.803   6076   0.880  0.989  0.9570  0.9634  0.9165  0.9440
  0.2165   6287   0.894    791   0.800   7078   0.883  1.016  0.9593  0.9647  0.9179  0.9479
  0.2783   7172   0.846    781   0.737   7953   0.835  0.972  0.9296  0.9427  0.8815  0.9255
  0.3401   7883   0.786    762   0.695   8645   0.778  0.888  0.9005  0.8971  0.8531  0.8721
  0.4019   8497   0.586    731   0.550   9228   0.583  0.649  0.7252  0.7486  0.6535  0.7440
 $$
Resolution limits                    =     79.981     1.520
Number of used reflections           =      46646
Percentage observed                  =    98.0361
Percentage of free reflections       =     4.9399
Overall R factor                     =     0.1731
Free R factor                        =     0.2020
Average Fourier shell correlation    =     0.9063
AverageFree Fourier shell correlation=     0.9002
Overall weighted R factor            =     0.1514
Free weighted R factor               =     0.1808
Overall weighted R2 factor           =     0.1406
Free weighted R2 factor              =     0.1888
Average correlation coefficient      =     0.8889
Overall correlation coefficient      =     0.9732
Free correlation coefficient         =     0.9607
Cruickshanks DPI for coordinate error=     0.0760
DPI based on free R factor           =     0.0772
Overall figure of merit              =     0.7974
ML based su of positional parameters =     0.0643
ML based su of thermal parameters    =     1.8819
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    226101.08       17894.449       1442250.6      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.33888209    
 Actual weight    6.2996430      is applied to the X-ray term


 function value    1434893.5    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0726, B  =   -0.0139
Partial structure    1: scale =     0.4284, B  =   49.8035
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1732
Free R factor                        =     0.2019
Average Fourier shell correlation    =     0.9037
AverageFree Fourier shell correlation=     0.8975
Average correlation coefficient      =     0.8894
Overall figure of merit              =     0.7908
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    226132.70       10338.216       1434893.5       1442250.6    


     CGMAT cycle number =      3

 Weight matrix   0.33621788    
 Actual weight    6.2996430      is applied to the X-ray term


 function value    1434793.6    

-------------------------------------------------------------------------------
             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 =     1.0721, B  =   -0.0320
Partial structure    1: scale =     0.4285, B  =   49.7979
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1731
Free R factor                        =     0.2020
Average Fourier shell correlation    =     0.9023
AverageFree Fourier shell correlation=     0.8961
Average correlation coefficient      =     0.8894
Overall figure of merit              =     0.7870
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02
 fvalues    226123.55       10295.984       1434793.6       1434893.5    


     CGMAT cycle number =      4

 Weight matrix   0.33523214    
 Actual weight    6.2996430      is applied to the X-ray term


 function value    1434971.8    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0721, B  =   -0.0223
Partial structure    1: scale =     0.4285, B  =   49.8983
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1731
Free R factor                        =     0.2021
Average Fourier shell correlation    =     0.9013
AverageFree Fourier shell correlation=     0.8949
Average correlation coefficient      =     0.8894
Overall figure of merit              =     0.7835
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02

 fvalues    226122.92       10286.429       1434780.1       1434793.6    


     CGMAT cycle number =      5

 Weight matrix   0.33610329    
 Actual weight    6.2996430      is applied to the X-ray term


 function value    1435373.6    

-------------------------------------------------------------------------------
             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 =     1.0722, B  =   -0.0186
Partial structure    1: scale =     0.4285, B  =   49.9326
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1730
Free R factor                        =     0.2021
Average Fourier shell correlation    =     0.9022
AverageFree Fourier shell correlation=     0.8959
Average correlation coefficient      =     0.8893
Overall figure of merit              =     0.7868
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03

 fvalues    226110.30       10271.016       1434685.1       1434780.1    


     CGMAT cycle number =      6

 Weight matrix   0.33562168    
 Actual weight    6.2996430      is applied to the X-ray term


 function value    1435368.3    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0722, B  =   -0.0186
Partial structure    1: scale =     0.4285, B  =   49.9517
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1730
Free R factor                        =     0.2021
Average Fourier shell correlation    =     0.9021
AverageFree Fourier shell correlation=     0.8959
Average correlation coefficient      =     0.8893
Overall figure of merit              =     0.7867
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03


 fvalues    226114.17       10252.123       1435273.8       1434685.1    

 fvalues    226114.17       10252.123       1435312.1       1434690.8    
 fvalues    226114.17       10252.123       1435312.1       1434690.8    


     CGMAT cycle number =      7

 Weight matrix   0.33666918    
 Actual weight    6.2996430      is applied to the X-ray term


 function value    1435283.0    

-------------------------------------------------------------------------------
             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 =     1.0723, B  =   -0.0324
Partial structure    1: scale =     0.4286, B  =   49.9780
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1730
Free R factor                        =     0.2022
Average Fourier shell correlation    =     0.9023
AverageFree Fourier shell correlation=     0.8960
Average correlation coefficient      =     0.8893
Overall figure of merit              =     0.7871
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05

 fvalues    226103.00       10246.432       1434614.6       1434690.8    


     CGMAT cycle number =      8

 Weight matrix   0.33566770    
 Actual weight    6.2996430      is applied to the X-ray term


 function value    1435334.8    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0723, B  =   -0.0222
Partial structure    1: scale =     0.4286, B  =   50.0319
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1730
Free R factor                        =     0.2022
Average Fourier shell correlation    =     0.9022
AverageFree Fourier shell correlation=     0.8959
Average correlation coefficient      =     0.8893
Overall figure of merit              =     0.7868
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    226114.08       10233.082       1435311.3       1434614.6    

 fvalues    226114.08       10233.082       1435334.6       1434671.1    
 fvalues    226114.08       10233.082       1435334.6       1434671.1    


     CGMAT cycle number =      9

 Weight matrix   0.33604017    
 Actual weight    6.2996430      is applied to the X-ray term


 function value    1435283.6    

-------------------------------------------------------------------------------
             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 =     1.0724, B  =   -0.0339
Partial structure    1: scale =     0.4286, B  =   50.0900
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.83 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1730
Free R factor                        =     0.2022
Average Fourier shell correlation    =     0.9021
AverageFree Fourier shell correlation=     0.8958
Average correlation coefficient      =     0.8893
Overall figure of merit              =     0.7868
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02


 fvalues    226123.94       10231.922       1435370.9       1434671.1    

 fvalues    226123.94       10231.922       1435398.0       1434732.0    
 fvalues    226123.94       10231.922       1435398.0       1434732.0    


     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.=  80.01 id.= 100.60 dev= 20.590 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                 :    61   61   85
 Minimum acceptable grid spacing:   138  138  190
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    61   61   85
 Minimum acceptable grid spacing:   138  138  190
 Weight matrix   0.33510911    
 Actual weight    6.2996430      is applied to the X-ray term
Norm of X_ray positional gradient                42.2
Norm of Geom. positional gradient                42.3
Norm of X_ray B-factor gradient                  61.4
Norm of Geom. B-factor gradient                  61.8
Product of X_ray and Geom posit. gradients     -0.265E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.186E+08
 Cosine of angle between them                      -0.992


Residuals: XRAY=     0.1425E+07 GEOM=     0.1023E+05 TOTAL=     0.1435E+07
 function value    1435390.9    

-------------------------------------------------------------------------------
             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
Bond angles  : refined atoms                   3405     1.711     1.643
Bond angles  : others                          4936     1.585     1.576
Torsion angles, period  1. refined              316     6.111     5.000
Torsion angles, period  2. refined              132    29.785    23.258
Torsion angles, period  3. refined              350    13.323    15.000
Torsion angles, period  4. refined               10    15.805    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                   574     0.240     0.200
VDW repulsions.others                          2124     0.189     0.200
VDW; torsion: refined_atoms                    1296     0.179     0.200
VDW; torsion.others                            1026     0.088     0.200
HBOND: refined_atoms                            236     0.175     0.200
HBOND.others                                      1     0.099     0.200
Metal-ion: refined_atoms                         17     0.071     0.200
VDW repulsions: symmetry: refined_atoms          17     0.293     0.200
VDW repulsions: symmetry: others                 47     0.238     0.200
HBOND: symmetry: refined_atoms                   20     0.284     0.200
M. chain bond B values: refined atoms          1270     1.778     2.315
M. chain bond B values: others                 1269     1.777     2.314
M. chain angle B values: refined atoms         1584     2.242     3.473
M. chain angle B values: others                1585     2.242     3.474
S. chain bond B values: refined atoms          1231     2.728     2.539
S. chain bond B values: others                 1231     2.728     2.540
S. chain angle B values: refined atoms         1821     3.771     3.719
S. chain angle B values: others                1821     3.770     3.720
Long range B values: refined atoms             3094     4.992    29.440
Long range B values: others                    3095     4.992    29.450
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0723, B  =   -0.0243
Partial structure    1: scale =     0.4286, B  =   50.0783
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.031    2823  99.97   652.9   675.4  0.16  0.14     152   635.8   637.9  0.20  0.18
 0.093    4842  99.98   504.3   473.8  0.16  0.15     244   511.4   482.1  0.18  0.17
 0.155    6076  99.53   269.9   264.1  0.16  0.15     332   280.4   274.5  0.19  0.18
 0.216    7078  98.87   180.4   172.6  0.16  0.14     381   189.4   180.2  0.18  0.16
 0.278    7953  98.28   105.4   103.2  0.18  0.16     410   104.1   101.7  0.23  0.21
 0.340    8645  97.44    62.3    62.8  0.23  0.21     459    66.2    66.2  0.24  0.22
 0.402    9213  95.30    40.0    42.0  0.32  0.32     444    39.0    41.7  0.36  0.36
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0311   2000   0.923    824   0.847   2824   0.901  0.932  0.9647  0.9717  0.9147  0.9404
  0.0929   3989   0.912    853   0.833   4842   0.898  1.026  0.9625  0.9705  0.9113  0.9491
  0.1547   5257   0.892    819   0.802   6076   0.880  0.989  0.9568  0.9633  0.9163  0.9442
  0.2165   6287   0.896    791   0.803   7078   0.885  1.016  0.9600  0.9653  0.9185  0.9481
  0.2783   7172   0.846    781   0.737   7953   0.835  0.972  0.9294  0.9427  0.8812  0.9257
  0.3401   7883   0.781    762   0.688   8645   0.773  0.888  0.8988  0.8950  0.8534  0.8717
  0.4019   8497   0.527    731   0.503   9228   0.525  0.597  0.6998  0.7263  0.6525  0.7460
 $$
Resolution limits                    =     79.981     1.520
Number of used reflections           =      46646
Percentage observed                  =    98.0361
Percentage of free reflections       =     4.9399
Overall R factor                     =     0.1730
Free R factor                        =     0.2022
Average Fourier shell correlation    =     0.9018
AverageFree Fourier shell correlation=     0.8955
Overall weighted R factor            =     0.1515
Free weighted R factor               =     0.1808
Overall weighted R2 factor           =     0.1415
Free weighted R2 factor              =     0.1888
Average correlation coefficient      =     0.8893
Overall correlation coefficient      =     0.9732
Free correlation coefficient         =     0.9607
Cruickshanks DPI for coordinate error=     0.0760
DPI based on free R factor           =     0.0773
Overall figure of merit              =     0.7863
ML based su of positional parameters =     0.0650
ML based su of thermal parameters    =     1.9120
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02

 fvalues    226123.67       10231.541       1434729.9       1434732.0    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.00 id.= 100.60 dev= 20.590 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_1-52A.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     1.711     1.643
Bond angles  : others                          4936     1.585     1.576
Torsion angles, period  1. refined              316     6.111     5.000
Torsion angles, period  2. refined              132    29.785    23.258
Torsion angles, period  3. refined              350    13.323    15.000
Torsion angles, period  4. refined               10    15.804    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                   574     0.240     0.200
VDW repulsions.others                          2124     0.189     0.200
VDW; torsion: refined_atoms                    1296     0.179     0.200
VDW; torsion.others                            1025     0.088     0.200
HBOND: refined_atoms                            236     0.175     0.200
HBOND.others                                      1     0.099     0.200
Metal-ion: refined_atoms                         17     0.071     0.200
VDW repulsions: symmetry: refined_atoms          17     0.293     0.200
VDW repulsions: symmetry: others                 47     0.238     0.200
HBOND: symmetry: refined_atoms                   20     0.284     0.200
M. chain bond B values: refined atoms          1270     1.778     2.315
M. chain bond B values: others                 1269     1.777     2.314
M. chain angle B values: refined atoms         1584     2.242     3.473
M. chain angle B values: others                1585     2.242     3.474
S. chain bond B values: refined atoms          1231     2.728     2.539
S. chain bond B values: others                 1231     2.728     2.540
S. chain angle B values: refined atoms         1821     3.771     3.719
S. chain angle B values: others                1821     3.770     3.720
Long range B values: refined atoms             3094     4.992    29.440
Long range B values: others                    3095     4.992    29.450
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0724, B  =   -0.0339
Partial structure    1: scale =     0.4286, B  =   50.0960
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.031    2823  99.97   652.8   675.5  0.16  0.14     152   635.8   638.0  0.20  0.18
 0.093    4842  99.98   504.3   473.9  0.16  0.15     244   511.4   482.2  0.18  0.17
 0.155    6076  99.53   269.9   264.2  0.16  0.15     332   280.3   274.6  0.19  0.18
 0.216    7078  98.87   180.4   172.7  0.16  0.14     381   189.4   180.3  0.18  0.16
 0.278    7953  98.28   105.4   103.3  0.18  0.16     410   104.1   101.8  0.23  0.21
 0.340    8645  97.44    62.3    62.9  0.23  0.21     459    66.2    66.3  0.24  0.22
 0.402    9213  95.30    40.0    42.0  0.32  0.32     444    39.0    41.8  0.36  0.36
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0311   2000   0.923    824   0.847   2824   0.901  0.932  0.9647  0.9717  0.9147  0.9404
  0.0929   3989   0.912    853   0.833   4842   0.898  1.026  0.9625  0.9705  0.9113  0.9491
  0.1547   5257   0.892    819   0.802   6076   0.880  0.989  0.9569  0.9633  0.9163  0.9442
  0.2165   6287   0.896    791   0.803   7078   0.885  1.016  0.9600  0.9653  0.9185  0.9481
  0.2783   7172   0.846    781   0.737   7953   0.835  0.972  0.9295  0.9427  0.8812  0.9257
  0.3401   7883   0.781    762   0.689   8645   0.773  0.888  0.8989  0.8951  0.8534  0.8717
  0.4019   8497   0.528    731   0.504   9228   0.526  0.597  0.7000  0.7266  0.6525  0.7460
 $$
Resolution limits                    =     79.981     1.520
Number of used reflections           =      46646
Percentage observed                  =    98.0361
Percentage of free reflections       =     4.9399
Overall R factor                     =     0.1730
Free R factor                        =     0.2022
Average Fourier shell correlation    =     0.9019
AverageFree Fourier shell correlation=     0.8956
Overall weighted R factor            =     0.1515
Free weighted R factor               =     0.1808
Overall weighted R2 factor           =     0.1415
Free weighted R2 factor              =     0.1888
Average correlation coefficient      =     0.8893
Overall correlation coefficient      =     0.9732
Free correlation coefficient         =     0.9607
Cruickshanks DPI for coordinate error=     0.0760
DPI based on free R factor           =     0.0773
Overall figure of merit              =     0.7865
ML based su of positional parameters =     0.0650
ML based su of thermal parameters    =     1.9120
-----------------------------------------------------------------------------
  Time in seconds: CPU =        55.37
             Elapsed =           0.00

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


$TABLE: Rfactor analysis, stats vs cycle  :
$GRAPHS: vs cycle :N:1,2,3:
:FOM vs cycle :N:1,4:
:-LL vs cycle :N:1,5:
:-LLfree vs cycle :N:1,6:
:Geometry vs cycle:N:1,7,8,9,10,11:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1731   0.2020   0.797      226101.   12080.5   0.0118  0.858   1.712  1.047   0.085
       1   0.1732   0.2019   0.791      226133.   12082.6   0.0116  0.847   1.700  1.039   0.085
       2   0.1731   0.2020   0.787      226124.   12084.7   0.0117  0.857   1.708  1.045   0.085
       3   0.1731   0.2021   0.784      226153.   12086.9   0.0118  0.859   1.710  1.046   0.085
       4   0.1730   0.2021   0.787      226220.   12087.4   0.0118  0.859   1.711  1.047   0.084
       5   0.1730   0.2021   0.787      226222.   12087.4   0.0118  0.858   1.711  1.047   0.084
       6   0.1730   0.2022   0.787      226209.   12087.0   0.0118  0.858   1.711  1.047   0.084
       7   0.1730   0.2022   0.787      226219.   12087.7   0.0118  0.858   1.711  1.047   0.084
       8   0.1730   0.2022   0.787      226212.   12087.3   0.0118  0.858   1.711  1.047   0.084
       9   0.1730   0.2022   0.786      226229.   12088.0   0.0118  0.858   1.711  1.047   0.084
      10   0.1730   0.2022   0.787      226221.   12087.8   0.0118  0.858   1.711  1.047   0.084
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1731   0.1730
             R free    0.2020   0.2022
     Rms BondLength    0.0118   0.0118
      Rms BondAngle    1.7116   1.7112
     Rms ChirVolume    0.0846   0.0845
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      93.7s System:    0.4s Elapsed:     1:34