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 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
 ###############################################################
 User: maly  Run date: 26/ 5/2020 Run time: 15:20:14 


 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 1.63     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_1-64A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-63A.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_1-63A.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       0.0538
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.6300
  Estimated number of reflections :      59889
  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  1.6300

  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_1-64A.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=   2.347 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=   2.588 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=   2.428 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=   2.318 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=   2.375 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=   1.998 ideal_dist=   2.058
            ch:AAA  res: 142  HIS              at:NE2 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   2.037 ideal_dist=   2.058
            ch:AAA  res: 146  HIS              at:NE2 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   1.924 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=   2.446 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=   2.782 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=   2.617 ideal_dist=   2.320
            ch:AAA  res: 190  GLU              at:OE1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.428 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=   2.630 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=   2.341 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=   2.445 ideal_dist=   2.320
            ch:AAA  res: 194  THR              at:OG1 .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.372 ideal_dist=   2.320
            ch:AAA  res: 194  THR              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.293 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=   2.313 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       2038
Number of   all  reflections      40766
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          40766

   Current auto weighting coefficient =    6.5746117    

 mode : HKRF


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



     CGMAT cycle number =      1

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  81.63 id.= 100.60 dev= 18.966 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                 :    57   57   79
 Minimum acceptable grid spacing:   130  130  180
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    57   57   79
 Minimum acceptable grid spacing:   130  130  180
 Weight matrix   0.35016280    
 Actual weight    6.5746117      is applied to the X-ray term
Norm of X_ray positional gradient                42.8
Norm of Geom. positional gradient                87.6
Norm of X_ray B-factor gradient                  68.2
Norm of Geom. B-factor gradient                  62.5
Product of X_ray and Geom posit. gradients     -0.281E+08
 Cosine of angle between them                      -0.504
Product of X_ray and Geom B-fact gradients     -0.187E+08
 Cosine of angle between them                      -0.884


Residuals: XRAY=     0.1267E+07 GEOM=     0.1805E+05 TOTAL=     0.1286E+07
 function value    1285514.6    

-------------------------------------------------------------------------------
             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     2.470     1.576
Torsion angles, period  1. refined              316     6.162     5.000
Torsion angles, period  2. refined              132    29.881    23.258
Torsion angles, period  3. refined              350    13.354    15.000
Torsion angles, period  4. refined               10    16.296    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                          2078     0.222     0.200
VDW; torsion: refined_atoms                    1299     0.179     0.200
VDW; torsion.others                             997     0.077     0.200
HBOND: refined_atoms                            240     0.174     0.200
HBOND.others                                      1     0.087     0.200
Metal-ion: refined_atoms                         15     0.076     0.200
VDW repulsions: symmetry: refined_atoms          17     0.294     0.200
VDW repulsions: symmetry: others                 43     0.262     0.200
HBOND: symmetry: refined_atoms                   21     0.281     0.200
M. chain bond B values: refined atoms          1270     1.788     2.269
M. chain bond B values: others                 1269     1.787     2.268
M. chain angle B values: refined atoms         1584     2.277     3.402
M. chain angle B values: others                1585     2.277     3.403
S. chain bond B values: refined atoms          1231     2.726     2.495
S. chain bond B values: others                 1231     2.725     2.497
S. chain angle B values: refined atoms         1821     3.785     3.653
S. chain angle B values: others                1821     3.784     3.654
Long range B values: refined atoms             3092     4.967    28.820
Long range B values: others                    3093     4.966    28.830
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0615, B  =   -0.0214
Partial structure    1: scale =     0.4216, B  =   48.6212
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.89 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle    1. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle    1.  v. resln :N:1,6,7,11,12:
:Cycle    1.  and  v. resln :N:1,4,5,9,10:
:Cycle    1. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.027    2320 100.00   646.4   669.0  0.17  0.15     129   638.4   643.3  0.20  0.18
 0.081    3927  99.98   579.8   548.2  0.15  0.14     213   555.4   521.3  0.18  0.17
 0.135    4983  99.70   324.0   314.5  0.17  0.15     255   337.2   328.7  0.19  0.18
 0.188    5770  99.22   218.0   213.0  0.15  0.13     318   224.1   217.1  0.18  0.17
 0.242    6500  98.66   149.1   144.8  0.17  0.15     327   151.5   146.2  0.20  0.18
 0.296    7077  97.98    91.0    92.2  0.19  0.16     397    91.0    92.2  0.24  0.21
 0.350    7635  97.34    58.1    60.7  0.25  0.23     372    60.3    62.6  0.26  0.23
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0270   1604   0.909    717   0.841   2321   0.888  0.930  0.9614  0.9678  0.9099  0.9360
  0.0808   3189   0.913    738   0.828   3927   0.897  1.025  0.9615  0.9724  0.9173  0.9534
  0.1345   4253   0.891    730   0.805   4983   0.878  0.989  0.9590  0.9619  0.9161  0.9365
  0.1883   5074   0.900    696   0.799   5770   0.888  0.999  0.9600  0.9673  0.9115  0.9502
  0.2420   5823   0.879    677   0.786   6500   0.869  0.993  0.9482  0.9572  0.8984  0.9383
  0.2958   6394   0.825    683   0.703   7077   0.813  0.929  0.9168  0.9314  0.8584  0.9149
  0.3495   6985   0.762    661   0.693   7646   0.756  0.842  0.8856  0.8799  0.8346  0.8536
 $$
Resolution limits                    =     79.981     1.630
Number of used reflections           =      38224
Percentage observed                  =    98.6974
Percentage of free reflections       =     4.9981
Overall R factor                     =     0.1664
Free R factor                        =     0.1979
Average Fourier shell correlation    =     0.9413
AverageFree Fourier shell correlation=     0.9359
Overall weighted R factor            =     0.1473
Free weighted R factor               =     0.1790
Overall weighted R2 factor           =     0.1389
Free weighted R2 factor              =     0.1896
Average correlation coefficient      =     0.9200
Overall correlation coefficient      =     0.9714
Free correlation coefficient         =     0.9569
Cruickshanks DPI for coordinate error=     0.0896
DPI based on free R factor           =     0.0895
Overall figure of merit              =     0.8442
ML based su of positional parameters =     0.0650
ML based su of thermal parameters    =     1.9485
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    192781.50       18051.178       1285514.6      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.35140473    
 Actual weight    6.5746117      is applied to the X-ray term


 function value    1276984.6    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0622, B  =    0.0043
Partial structure    1: scale =     0.4275, B  =   50.0423
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.89 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1664
Free R factor                        =     0.1978
Average Fourier shell correlation    =     0.9416
AverageFree Fourier shell correlation=     0.9362
Average correlation coefficient      =     0.9204
Overall figure of merit              =     0.8457
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    192637.22       10469.793       1276984.6       1285514.6    


     CGMAT cycle number =      3

 Weight matrix   0.35093573    
 Actual weight    6.5746117      is applied to the X-ray term


 function value    1276919.4    

-------------------------------------------------------------------------------
             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 =     1.0618, B  =   -0.0300
Partial structure    1: scale =     0.4288, B  =   50.1596
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.89 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1662
Free R factor                        =     0.1976
Average Fourier shell correlation    =     0.9416
AverageFree Fourier shell correlation=     0.9363
Average correlation coefficient      =     0.9204
Overall figure of merit              =     0.8457
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02
 fvalues    192634.97       10419.297       1276919.4       1276984.6    


     CGMAT cycle number =      4

 Weight matrix   0.35112688    
 Actual weight    6.5746117      is applied to the X-ray term


 function value    1276929.4    

-------------------------------------------------------------------------------
             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 =     1.0616, B  =   -0.0302
Partial structure    1: scale =     0.4289, B  =   50.0731
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.89 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1661
Free R factor                        =     0.1977
Average Fourier shell correlation    =     0.9416
AverageFree Fourier shell correlation=     0.9363
Average correlation coefficient      =     0.9204
Overall figure of merit              =     0.8457
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02


 fvalues    192646.08       10412.475       1276904.8       1276919.4    
 fvalues    192646.08       10412.475       1276904.8       1276985.6    


     CGMAT cycle number =      5

 Weight matrix   0.35123768    
 Actual weight    6.5746117      is applied to the X-ray term


 function value    1276909.8    

-------------------------------------------------------------------------------
             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 =     1.0616, B  =   -0.0315
Partial structure    1: scale =     0.4291, B  =   50.0821
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.89 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1661
Free R factor                        =     0.1977
Average Fourier shell correlation    =     0.9417
AverageFree Fourier shell correlation=     0.9363
Average correlation coefficient      =     0.9204
Overall figure of merit              =     0.8458
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03
 fvalues    192636.19       10401.656       1276909.8       1276985.6    


     CGMAT cycle number =      6

 Weight matrix   0.35029241    
 Actual weight    6.5746117      is applied to the X-ray term


 function value    1276927.8    

-------------------------------------------------------------------------------
             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 =     1.0616, B  =   -0.0162
Partial structure    1: scale =     0.4291, B  =   50.0452
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.89 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1661
Free R factor                        =     0.1977
Average Fourier shell correlation    =     0.9416
AverageFree Fourier shell correlation=     0.9362
Average correlation coefficient      =     0.9204
Overall figure of merit              =     0.8456
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03


 fvalues    192640.36       10388.080       1276900.0       1276909.8    
 fvalues    192640.36       10388.080       1276900.0       1276923.6    


     CGMAT cycle number =      7

 Weight matrix   0.35125783    
 Actual weight    6.5746117      is applied to the X-ray term


 function value    1276824.4    

-------------------------------------------------------------------------------
             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 =     1.0619, B  =   -0.0305
Partial structure    1: scale =     0.4291, B  =   50.0905
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.89 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1660
Free R factor                        =     0.1978
Average Fourier shell correlation    =     0.9417
AverageFree Fourier shell correlation=     0.9363
Average correlation coefficient      =     0.9204
Overall figure of merit              =     0.8458
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05
 fvalues    192628.36       10367.793       1276824.4       1276923.6    


     CGMAT cycle number =      8

 Weight matrix   0.35035008    
 Actual weight    6.5746117      is applied to the X-ray term


 function value    1276905.6    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0620, B  =   -0.0278
Partial structure    1: scale =     0.4292, B  =   50.2414
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.89 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1661
Free R factor                        =     0.1978
Average Fourier shell correlation    =     0.9416
AverageFree Fourier shell correlation=     0.9362
Average correlation coefficient      =     0.9203
Overall figure of merit              =     0.8455
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    192635.52       10365.540       1276871.5       1276824.4    

 fvalues    192635.52       10365.540       1276853.9       1276869.3    
 fvalues    192635.52       10365.540       1276853.9       1276869.3    


     CGMAT cycle number =      9

 Weight matrix   0.35076031    
 Actual weight    6.5746117      is applied to the X-ray term


 function value    1276848.9    

-------------------------------------------------------------------------------
             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 =     1.0621, B  =   -0.0332
Partial structure    1: scale =     0.4292, B  =   50.3448
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.89 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1661
Free R factor                        =     0.1978
Average Fourier shell correlation    =     0.9416
AverageFree Fourier shell correlation=     0.9362
Average correlation coefficient      =     0.9203
Overall figure of merit              =     0.8457
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02
 fvalues    192634.77       10350.170       1276848.9       1276869.3    


     CGMAT cycle number =     10

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  81.13 id.= 100.60 dev= 19.466 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                 :    57   57   79
 Minimum acceptable grid spacing:   130  130  180
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    57   57   79
 Minimum acceptable grid spacing:   130  130  180
 Weight matrix   0.35086593    
 Actual weight    6.5746117      is applied to the X-ray term
Norm of X_ray positional gradient                42.4
Norm of Geom. positional gradient                42.4
Norm of X_ray B-factor gradient                  64.4
Norm of Geom. B-factor gradient                  64.2
Product of X_ray and Geom posit. gradients     -0.267E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.200E+08
 Cosine of angle between them                      -0.978


Residuals: XRAY=     0.1266E+07 GEOM=     0.1035E+05 TOTAL=     0.1277E+07
 function value    1276844.8    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.708     1.643
Bond angles  : others                          4936     1.585     1.576
Torsion angles, period  1. refined              316     6.171     5.000
Torsion angles, period  2. refined              132    29.831    23.258
Torsion angles, period  3. refined              350    13.350    15.000
Torsion angles, period  4. refined               10    16.152    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                   571     0.241     0.200
VDW repulsions.others                          2136     0.187     0.200
VDW; torsion: refined_atoms                    1298     0.179     0.200
VDW; torsion.others                            1066     0.086     0.200
HBOND: refined_atoms                            239     0.174     0.200
HBOND.others                                      1     0.087     0.200
Metal-ion: refined_atoms                         15     0.074     0.200
VDW repulsions: symmetry: refined_atoms          17     0.293     0.200
VDW repulsions: symmetry: others                 45     0.237     0.200
HBOND: symmetry: refined_atoms                   20     0.286     0.200
M. chain bond B values: refined atoms          1270     1.789     2.274
M. chain bond B values: others                 1269     1.788     2.274
M. chain angle B values: refined atoms         1584     2.268     3.411
M. chain angle B values: others                1585     2.268     3.412
S. chain bond B values: refined atoms          1231     2.732     2.501
S. chain bond B values: others                 1231     2.732     2.502
S. chain angle B values: refined atoms         1821     3.798     3.661
S. chain angle B values: others                1821     3.797     3.662
Long range B values: refined atoms             3092     5.012    28.892
Long range B values: others                    3093     5.012    28.901
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0621, B  =   -0.0370
Partial structure    1: scale =     0.4293, B  =   50.4998
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.89 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle   10. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   10.  v. resln :N:1,6,7,11,12:
:Cycle   10.  and  v. resln :N:1,4,5,9,10:
:Cycle   10. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.027    2320 100.00   646.0   668.0  0.17  0.15     129   638.1   640.9  0.20  0.18
 0.081    3927  99.98   579.5   548.6  0.15  0.14     213   555.1   521.2  0.18  0.17
 0.135    4983  99.70   323.8   314.6  0.17  0.15     255   337.0   328.9  0.19  0.18
 0.188    5770  99.22   217.9   212.9  0.15  0.13     318   224.0   217.2  0.18  0.17
 0.242    6500  98.66   149.0   144.9  0.17  0.15     327   151.4   146.1  0.20  0.18
 0.296    7077  97.98    91.0    92.1  0.19  0.17     397    90.9    92.2  0.24  0.21
 0.350    7635  97.34    58.0    60.5  0.25  0.23     372    60.3    62.6  0.26  0.23
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0270   1604   0.918    717   0.848   2321   0.896  0.930  0.9633  0.9696  0.9093  0.9357
  0.0808   3189   0.918    738   0.836   3927   0.903  1.025  0.9632  0.9738  0.9182  0.9533
  0.1345   4253   0.891    730   0.806   4983   0.879  0.989  0.9590  0.9622  0.9158  0.9369
  0.1883   5074   0.900    696   0.799   5770   0.888  0.999  0.9600  0.9673  0.9118  0.9503
  0.2420   5823   0.878    677   0.786   6500   0.869  0.993  0.9481  0.9572  0.8984  0.9385
  0.2958   6394   0.826    683   0.703   7077   0.814  0.929  0.9168  0.9310  0.8571  0.9136
  0.3495   6985   0.763    661   0.692   7646   0.757  0.842  0.8857  0.8805  0.8355  0.8559
 $$
Resolution limits                    =     79.981     1.630
Number of used reflections           =      38224
Percentage observed                  =    98.6974
Percentage of free reflections       =     4.9981
Overall R factor                     =     0.1661
Free R factor                        =     0.1979
Average Fourier shell correlation    =     0.9416
AverageFree Fourier shell correlation=     0.9362
Overall weighted R factor            =     0.1472
Free weighted R factor               =     0.1786
Overall weighted R2 factor           =     0.1412
Free weighted R2 factor              =     0.1882
Average correlation coefficient      =     0.9203
Overall correlation coefficient      =     0.9714
Free correlation coefficient         =     0.9570
Cruickshanks DPI for coordinate error=     0.0894
DPI based on free R factor           =     0.0895
Overall figure of merit              =     0.8457
ML based su of positional parameters =     0.0648
ML based su of thermal parameters    =     1.9504
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02
 fvalues    192634.72       10346.213       1276844.8       1276848.9    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  81.12 id.= 100.60 dev= 19.480 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_1-63A.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     1.708     1.643
Bond angles  : others                          4936     1.585     1.576
Torsion angles, period  1. refined              316     6.171     5.000
Torsion angles, period  2. refined              132    29.831    23.258
Torsion angles, period  3. refined              350    13.349    15.000
Torsion angles, period  4. refined               10    16.150    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                   571     0.241     0.200
VDW repulsions.others                          2138     0.187     0.200
VDW; torsion: refined_atoms                    1298     0.179     0.200
VDW; torsion.others                            1067     0.086     0.200
HBOND: refined_atoms                            240     0.174     0.200
HBOND.others                                      1     0.086     0.200
Metal-ion: refined_atoms                         15     0.074     0.200
VDW repulsions: symmetry: refined_atoms          17     0.293     0.200
VDW repulsions: symmetry: others                 46     0.234     0.200
HBOND: symmetry: refined_atoms                   20     0.286     0.200
M. chain bond B values: refined atoms          1270     1.790     2.274
M. chain bond B values: others                 1269     1.789     2.274
M. chain angle B values: refined atoms         1584     2.269     3.411
M. chain angle B values: others                1585     2.269     3.412
S. chain bond B values: refined atoms          1231     2.733     2.501
S. chain bond B values: others                 1231     2.733     2.502
S. chain angle B values: refined atoms         1821     3.799     3.661
S. chain angle B values: others                1821     3.798     3.662
Long range B values: refined atoms             3093     5.027    28.903
Long range B values: others                    3094     5.027    28.912
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0620, B  =   -0.0341
Partial structure    1: scale =     0.4294, B  =   50.5446
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.89 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle   11. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   11.  v. resln :N:1,6,7,11,12:
:Cycle   11.  and  v. resln :N:1,4,5,9,10:
:Cycle   11. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.027    2320 100.00   646.1   668.0  0.17  0.15     129   638.2   640.9  0.20  0.18
 0.081    3927  99.98   579.6   548.5  0.15  0.14     213   555.1   521.2  0.18  0.17
 0.135    4983  99.70   323.9   314.5  0.17  0.15     255   337.1   328.9  0.19  0.18
 0.188    5770  99.22   217.9   212.9  0.15  0.13     318   224.0   217.1  0.18  0.17
 0.242    6500  98.66   149.1   144.9  0.17  0.15     327   151.4   146.1  0.20  0.18
 0.296    7077  97.98    91.0    92.1  0.19  0.17     397    90.9    92.2  0.24  0.21
 0.350    7635  97.34    58.0    60.5  0.25  0.23     372    60.3    62.6  0.26  0.23
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0270   1604   0.918    717   0.848   2321   0.896  0.930  0.9632  0.9696  0.9091  0.9357
  0.0808   3189   0.918    738   0.836   3927   0.903  1.025  0.9632  0.9738  0.9182  0.9533
  0.1345   4253   0.891    730   0.806   4983   0.879  0.989  0.9590  0.9622  0.9158  0.9369
  0.1883   5074   0.900    696   0.799   5770   0.888  0.999  0.9600  0.9673  0.9118  0.9503
  0.2420   5823   0.878    677   0.786   6500   0.869  0.993  0.9481  0.9571  0.8984  0.9385
  0.2958   6394   0.826    683   0.703   7077   0.814  0.929  0.9167  0.9310  0.8570  0.9136
  0.3495   6985   0.763    661   0.691   7646   0.757  0.842  0.8856  0.8804  0.8355  0.8559
 $$
Resolution limits                    =     79.981     1.630
Number of used reflections           =      38224
Percentage observed                  =    98.6974
Percentage of free reflections       =     4.9981
Overall R factor                     =     0.1661
Free R factor                        =     0.1980
Average Fourier shell correlation    =     0.9416
AverageFree Fourier shell correlation=     0.9362
Overall weighted R factor            =     0.1472
Free weighted R factor               =     0.1787
Overall weighted R2 factor           =     0.1413
Free weighted R2 factor              =     0.1882
Average correlation coefficient      =     0.9203
Overall correlation coefficient      =     0.9714
Free correlation coefficient         =     0.9570
Cruickshanks DPI for coordinate error=     0.0894
DPI based on free R factor           =     0.0895
Overall figure of merit              =     0.8456
ML based su of positional parameters =     0.0648
ML based su of thermal parameters    =     1.9504
-----------------------------------------------------------------------------
  Time in seconds: CPU =        42.14
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1664   0.1979   0.844      192782.   10452.2   0.0119  0.868   1.712  1.046   0.085
       1   0.1664   0.1978   0.846      192637.   10447.3   0.0118  0.855   1.699  1.038   0.085
       2   0.1662   0.1976   0.846      192635.   10446.7   0.0119  0.863   1.705  1.042   0.084
       3   0.1661   0.1977   0.846      192638.   10447.0   0.0119  0.864   1.707  1.044   0.084
       4   0.1661   0.1977   0.846      192636.   10447.3   0.0119  0.865   1.708  1.044   0.084
       5   0.1661   0.1977   0.846      192641.   10447.3   0.0119  0.865   1.708  1.044   0.084
       6   0.1660   0.1978   0.846      192628.   10447.1   0.0119  0.864   1.707  1.044   0.084
       7   0.1661   0.1978   0.846      192641.   10448.1   0.0119  0.864   1.708  1.044   0.084
       8   0.1661   0.1978   0.846      192635.   10447.8   0.0119  0.864   1.708  1.044   0.084
       9   0.1661   0.1979   0.846      192635.   10448.0   0.0119  0.864   1.708  1.044   0.084
      10   0.1661   0.1980   0.846      192642.   10448.4   0.0119  0.863   1.708  1.045   0.084
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1664   0.1661
             R free    0.1979   0.1980
     Rms BondLength    0.0119   0.0119
      Rms BondAngle    1.7118   1.7081
     Rms ChirVolume    0.0846   0.0843
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      80.5s System:    0.3s Elapsed:     1:21