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 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
 ###############################################################
 User: maly  Run date: 27/ 5/2020 Run time: 04:23:19 


 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 1.32     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_1-33A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-32A.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_1-32A.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       0.0820
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.3200
  Estimated number of reflections :     110903
  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  1.3200

  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_1-33A.pdb
  ------------------------------
  ---  LIBRARY OF MONOMERS   ---
 _lib_name         mon_lib
 _lib_version      5.51
 _lib_update       11/07/18
  ------------------------------
  NUMBER OF MONOMERS IN THE LIBRARY          : 24624
                with complete description    : 24624
  NUMBER OF MODIFICATIONS                    :    70
  NUMBER OF LINKS                            :    77
  I am reading libraries. Please wait.
      - energy parameters
      - monomer"s description (links & mod )
  Number of atoms    :    2816
  Number of residues :     691
  Number of chains   :      15
  I am reading library. Please wait.
                mon_lib.cif
  INFO:     link is found (not be used) dist=   2.340 ideal_dist=   2.320
            ch:AAA  res:  57  ASP              at:OD1 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.601 ideal_dist=   2.320
            ch:AAA  res:  57  ASP              at:OD2 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.412 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=   2.331 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=   2.368 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=   2.029 ideal_dist=   2.058
            ch:AAA  res: 146  HIS              at:NE2 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   1.915 ideal_dist=   2.055
            ch:AAA  res: 166  GLU              at:OE1 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   2.440 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.593 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=   2.764 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=   2.425 ideal_dist=   2.320
            ch:AAA  res: 185  ASP              at:OD1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.404 ideal_dist=   2.320
            ch:AAA  res: 187  GLU              at:O   .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.610 ideal_dist=   2.320
            ch:AAA  res: 190  GLU              at:OE1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.421 ideal_dist=   2.320
            ch:AAA  res: 190  GLU              at:OE2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.653 ideal_dist=   2.320
            ch:AAA  res: 190  GLU              at:OE2 .->ch:AcA  res: 502  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.347 ideal_dist=   2.320
            ch:AAA  res: 193  TYR              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.475 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=   2.373 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=   2.277 ideal_dist=   2.320
            ch:AAA  res: 197  ILE              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.321 ideal_dist=   2.320
            ch:AAA  res: 200  ASP              at:OD1 .->ch:AeA  res: 504  CA               at:CA  .
  --------------------------------
  --- title of input coord file ---

  PDB_code:xxxx
  PDB_name:----
  PDB_date:09-OCT-19
  --------------------------------
  ATTENTION: atom:CG   GLN               128  AAA  is missing in the structure
  ATTENTION: atom:CD   GLN               128  AAA  is missing in the structure
  ATTENTION: atom:OE1  GLN               128  AAA  is missing in the structure
  ATTENTION: atom:NE2  GLN               128  AAA  is missing in the structure
  ATTENTION: atom:CG   LYS               182  AAA  is missing in the structure
  ATTENTION: atom:CD   LYS               182  AAA  is missing in the structure
  ATTENTION: atom:CE   LYS               182  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               182  AAA  is missing in the structure
  ATTENTION: atom:CG   GLN               225  AAA  is missing in the structure
  ATTENTION: atom:CD   GLN               225  AAA  is missing in the structure
  ATTENTION: atom:OE1  GLN               225  AAA  is missing in the structure
  ATTENTION: atom:NE2  GLN               225  AAA  is missing in the structure
  ATTENTION: atom:CG   LYS               316  AAA  is missing in the structure
  ATTENTION: atom:CD   LYS               316  AAA  is missing in the structure
  ATTENTION: atom:CE   LYS               316  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               316  AAA  is missing in the structure
  Number of chains                  :      15
  Total number of monomers          :     691
  Number of atoms                   :    5886
  Number of missing atoms           :      16
  Number of rebuilt atoms           :    2298
  Number of unknown atoms           :       0
  Number of deleted atoms           :       0

_ccp4_form_factor.scat_method    'Sum of Gaussians'
_ccp4_form_factor.scat_data_source  X-ray


 loop_
     _atom_type_symbol
     _atom_type_scat_Cromer_Mann_a1
     _atom_type_scat_Cromer_Mann_b1
     _atom_type_scat_Cromer_Mann_a2
     _atom_type_scat_Cromer_Mann_b2
     _atom_type_scat_Cromer_Mann_a3
     _atom_type_scat_Cromer_Mann_b3
     _atom_type_scat_Cromer_Mann_a4
     _atom_type_scat_Cromer_Mann_b4
     _atom_type_scat_Cromer_Mann_c


  N     12.2220   0.0057   3.1346   9.8933   2.0141  28.9975   1.1672   0.5826 -11.5379
  H      0.4930  10.5109   0.3229  26.1257   0.1402   3.1424   0.0408  57.7997   0.0030
  C      2.3103  20.8439   1.0201  10.2075   1.5888   0.5687   0.8651  51.6512   0.2156
  O      3.0487  13.2771   2.2870   5.7011   1.5464   0.3239   0.8671  32.9089   0.2508
  S      6.9054   1.4679   5.2035  22.2151   1.4379   0.2536   1.5863  56.1720   1.1154
  ZN    14.0824   3.2655   7.0359   0.2333   5.1655  10.3163   2.4114  58.7097  -1.0360
  CA     8.6266  10.4421   7.3873   0.6599   1.5899  85.7484   1.0211 178.4370   1.7233


 Number of distances         :           0
 Number of angles            :           0
 Number of torsions          :           0
 Number of planes            :           0
 Number of chirals           :           0
 Number of intervals         :           0
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
                        Standard  External       All
                Bonds:      4636         0      4636
               Angles:      8341         0      8341
              Chirals:       326         0       326
               Planes:       758         0       758
             Torsions:      2521         0      2521
            Intervals:         0         0         0
--------------------------------------------------------------------------------


  Number of harmonic restraints       =            0
  Number of atoms in special position =            0
 -----------------------------------------------------


    ****                           Info from mtz file                           ****

FreeR flag                            0
Number of "free" reflections       3743
Number of   all  reflections      75752
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          75752

   Current auto weighting coefficient =    5.7997103    

 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.=  80.66 id.= 100.60 dev= 19.940 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    71   71   97
 Minimum acceptable grid spacing:   154  154  213
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    71   71   97
 Minimum acceptable grid spacing:   154  154  213
 Weight matrix   0.28336400    
 Actual weight    5.7997103      is applied to the X-ray term
Norm of X_ray positional gradient                39.5
Norm of Geom. positional gradient                86.1
Norm of X_ray B-factor gradient                  61.6
Norm of Geom. B-factor gradient                  56.6
Product of X_ray and Geom posit. gradients     -0.245E+08
 Cosine of angle between them                      -0.485
Product of X_ray and Geom B-fact gradients     -0.155E+08
 Cosine of angle between them                      -0.901


Residuals: XRAY=     0.1560E+07 GEOM=     0.1748E+05 TOTAL=     0.1578E+07
 function value    1577737.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.038     0.017
Bond angles  : refined atoms                   3405     1.679     1.643
Bond angles  : others                          4936     2.463     1.576
Torsion angles, period  1. refined              316     6.108     5.000
Torsion angles, period  2. refined              132    29.819    23.258
Torsion angles, period  3. refined              350    13.222    15.000
Torsion angles, period  4. refined               10    15.444    15.000
Chiral centres: refined atoms                   326     0.082     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.013     0.020
VDW repulsions: refined_atoms                   576     0.239     0.200
VDW repulsions.others                          2065     0.222     0.200
VDW; torsion: refined_atoms                    1299     0.179     0.200
VDW; torsion.others                             999     0.076     0.200
HBOND: refined_atoms                            231     0.178     0.200
HBOND.others                                      1     0.119     0.200
Metal-ion: refined_atoms                         16     0.077     0.200
VDW repulsions: symmetry: refined_atoms          17     0.296     0.200
VDW repulsions: symmetry: others                 46     0.253     0.200
HBOND: symmetry: refined_atoms                   21     0.277     0.200
M. chain bond B values: refined atoms          1270     1.749     2.353
M. chain bond B values: others                 1269     1.749     2.352
M. chain angle B values: refined atoms         1584     2.212     3.530
M. chain angle B values: others                1585     2.211     3.530
S. chain bond B values: refined atoms          1231     2.683     2.573
S. chain bond B values: others                 1231     2.682     2.575
S. chain angle B values: refined atoms         1821     3.708     3.773
S. chain angle B values: others                1821     3.707     3.774
Long range B values: refined atoms             3091     4.940    29.866
Long range B values: others                    3092     4.939    29.876
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0864, B  =   -0.0562
Partial structure    1: scale =     0.4302, B  =   52.2522
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.80 B12 =  -0.12 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.041    4241  99.98   638.7   648.3  0.16  0.14     224   626.7   612.1  0.19  0.18
 0.123    7256  99.79   361.7   343.4  0.17  0.16     392   366.8   354.2  0.19  0.18
 0.205    9167  99.01   191.3   183.0  0.16  0.14     485   197.6   188.1  0.18  0.17
 0.287   10648  98.09    97.1    94.1  0.19  0.17     575    97.6    94.1  0.22  0.20
 0.369   11900  97.05    49.9    49.9  0.26  0.25     590    50.0    50.4  0.29  0.27
 0.451   10144  74.95    28.1    30.7  0.41  0.42     499    27.8    30.7  0.42  0.42
 0.533    5458  37.53    24.2    18.6  0.48  0.48     299    23.8    17.5  0.50  0.49
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0411   3140   0.917   1102   0.839   4242   0.897  0.955  0.9630  0.9700  0.9107  0.9371
  0.1231   6144   0.892   1113   0.809   7257   0.880  1.004  0.9570  0.9636  0.9185  0.9442
  0.2051   8109   0.894   1057   0.799   9166   0.884  1.018  0.9587  0.9650  0.9173  0.9495
  0.2870   9615   0.838   1033   0.720  10648   0.827  0.974  0.9293  0.9390  0.8863  0.9238
  0.3690  10897   0.725   1003   0.672  11900   0.721  0.830  0.8571  0.8587  0.7995  0.8373
  0.4510   9488   0.420    656   0.408  10144   0.419  0.409  0.5592  0.5705  0.5478  0.5871
  0.5329   5172   0.257    288   0.214   5460   0.254  0.402  0.3470  0.3770 -0.1958 -0.1284
 $$
Resolution limits                    =     79.981     1.320
Number of used reflections           =      58817
Percentage observed                  =    81.6889
Percentage of free reflections       =     4.9514
Overall R factor                     =     0.1843
Free R factor                        =     0.2116
Average Fourier shell correlation    =     0.8163
AverageFree Fourier shell correlation=     0.8090
Overall weighted R factor            =     0.1592
Free weighted R factor               =     0.1870
Overall weighted R2 factor           =     0.1497
Free weighted R2 factor              =     0.1899
Average correlation coefficient      =     0.7581
Overall correlation coefficient      =     0.9739
Free correlation coefficient         =     0.9640
Cruickshanks DPI for coordinate error=     0.0644
DPI based on free R factor           =     0.0665
Overall figure of merit              =     0.7023
ML based su of positional parameters =     0.0679
ML based su of thermal parameters    =     1.9296
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    269022.75       17483.508       1577737.5      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.27859592    
 Actual weight    5.7997103      is applied to the X-ray term


 function value    1570360.4    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0864, B  =   -0.0105
Partial structure    1: scale =     0.4419, B  =   54.3197
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1843
Free R factor                        =     0.2117
Average Fourier shell correlation    =     0.8060
AverageFree Fourier shell correlation=     0.7986
Average correlation coefficient      =     0.7589
Overall figure of merit              =     0.6947
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    269049.75       9949.7070       1570360.4       1577737.5    


     CGMAT cycle number =      3

 Weight matrix   0.27333581    
 Actual weight    5.7997103      is applied to the X-ray term


 function value    1571031.1    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0860, B  =   -0.0312
Partial structure    1: scale =     0.4427, B  =   54.2624
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1840
Free R factor                        =     0.2118
Average Fourier shell correlation    =     0.7985
AverageFree Fourier shell correlation=     0.7911
Average correlation coefficient      =     0.7587
Overall figure of merit              =     0.6888
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02


 fvalues    269101.63       9917.5938       1571221.0       1570360.4    

 fvalues    269101.63       9917.5938       1571201.0       1570629.1    
 fvalues    269101.63       9917.5938       1571201.0       1570629.1    


     CGMAT cycle number =      4

 Weight matrix   0.27118811    
 Actual weight    5.7997103      is applied to the X-ray term


 function value    1571216.4    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0855, B  =   -0.0386
Partial structure    1: scale =     0.4428, B  =   54.0298
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1840
Free R factor                        =     0.2118
Average Fourier shell correlation    =     0.7949
AverageFree Fourier shell correlation=     0.7870
Average correlation coefficient      =     0.7587
Overall figure of merit              =     0.6863
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02


 fvalues    269128.47       9913.0020       1571290.9       1570629.1    

 fvalues    269128.47       9913.0020       1571252.9       1570780.1    
 fvalues    269128.47       9913.0020       1571252.9       1570780.1    


     CGMAT cycle number =      5

 Weight matrix   0.27173808    
 Actual weight    5.7997103      is applied to the X-ray term


 function value    1571263.1    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0854, B  =   -0.0395
Partial structure    1: scale =     0.4428, B  =   53.9498
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1840
Free R factor                        =     0.2118
Average Fourier shell correlation    =     0.7943
AverageFree Fourier shell correlation=     0.7864
Average correlation coefficient      =     0.7587
Overall figure of merit              =     0.6857
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03

 fvalues    269124.25       9911.1621       1570753.8       1570780.1    


     CGMAT cycle number =      6

 Weight matrix   0.27324605    
 Actual weight    5.7997103      is applied to the X-ray term


 function value    1571194.8    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0854, B  =   -0.0399
Partial structure    1: scale =     0.4428, B  =   53.8903
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1840
Free R factor                        =     0.2118
Average Fourier shell correlation    =     0.7957
AverageFree Fourier shell correlation=     0.7879
Average correlation coefficient      =     0.7586
Overall figure of merit              =     0.6874
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03

 fvalues    269115.28       9907.0439       1570697.6       1570753.8    


     CGMAT cycle number =      7

 Weight matrix   0.27200684    
 Actual weight    5.7997103      is applied to the X-ray term


 function value    1571262.1    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0854, B  =   -0.0364
Partial structure    1: scale =     0.4428, B  =   53.9200
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1840
Free R factor                        =     0.2118
Average Fourier shell correlation    =     0.7946
AverageFree Fourier shell correlation=     0.7867
Average correlation coefficient      =     0.7586
Overall figure of merit              =     0.6861
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05


 fvalues    269129.25       9901.2520       1571306.4       1570697.6    

 fvalues    269129.25       9901.2520       1571312.0       1570772.9    
 fvalues    269129.25       9901.2520       1571312.0       1570772.9    


     CGMAT cycle number =      8

 Weight matrix   0.27142325    
 Actual weight    5.7997103      is applied to the X-ray term


 function value    1571319.1    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0853, B  =   -0.0318
Partial structure    1: scale =     0.4428, B  =   53.9371
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1840
Free R factor                        =     0.2119
Average Fourier shell correlation    =     0.7943
AverageFree Fourier shell correlation=     0.7864
Average correlation coefficient      =     0.7586
Overall figure of merit              =     0.6857
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02

 fvalues    269127.72       9898.1172       1570760.9       1570772.9    


     CGMAT cycle number =      9

 Weight matrix   0.27192685    
 Actual weight    5.7997103      is applied to the X-ray term


 function value    1571296.9    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0852, B  =   -0.0280
Partial structure    1: scale =     0.4428, B  =   53.9408
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1840
Free R factor                        =     0.2119
Average Fourier shell correlation    =     0.7950
AverageFree Fourier shell correlation=     0.7872
Average correlation coefficient      =     0.7586
Overall figure of merit              =     0.6866
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02


 fvalues    269139.66       9896.7754       1571351.8       1570760.9    

 fvalues    269139.66       9896.7754       1571310.5       1570828.8    
 fvalues    269139.66       9896.7754       1571310.5       1570828.8    


     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.=  80.60 id.= 100.60 dev= 19.991 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    71   71   97
 Minimum acceptable grid spacing:   154  154  213
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    71   71   97
 Minimum acceptable grid spacing:   154  154  213
 Weight matrix   0.27180138    
 Actual weight    5.7997103      is applied to the X-ray term
Norm of X_ray positional gradient                39.5
Norm of Geom. positional gradient                39.6
Norm of X_ray B-factor gradient                  57.9
Norm of Geom. B-factor gradient                  58.4
Product of X_ray and Geom posit. gradients     -0.232E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.165E+08
 Cosine of angle between them                      -0.989


Residuals: XRAY=     0.1561E+07 GEOM=      9896.     TOTAL=     0.1571E+07
 function value    1571330.1    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.675     1.643
Bond angles  : others                          4936     1.579     1.576
Torsion angles, period  1. refined              316     6.098     5.000
Torsion angles, period  2. refined              132    29.806    23.258
Torsion angles, period  3. refined              350    13.227    15.000
Torsion angles, period  4. refined               10    15.345    15.000
Chiral centres: refined atoms                   326     0.082     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   577     0.239     0.200
VDW repulsions.others                          2099     0.194     0.200
VDW; torsion: refined_atoms                    1299     0.179     0.200
VDW; torsion.others                             974     0.089     0.200
HBOND: refined_atoms                            232     0.176     0.200
HBOND.others                                      1     0.125     0.200
Metal-ion: refined_atoms                         16     0.077     0.200
VDW repulsions: symmetry: refined_atoms          17     0.294     0.200
VDW repulsions: symmetry: others                 45     0.244     0.200
HBOND: symmetry: refined_atoms                   20     0.281     0.200
M. chain bond B values: refined atoms          1270     1.744     2.352
M. chain bond B values: others                 1269     1.743     2.351
M. chain angle B values: refined atoms         1584     2.209     3.528
M. chain angle B values: others                1585     2.209     3.528
S. chain bond B values: refined atoms          1231     2.672     2.573
S. chain bond B values: others                 1231     2.672     2.574
S. chain angle B values: refined atoms         1821     3.704     3.772
S. chain angle B values: others                1821     3.703     3.773
Long range B values: refined atoms             3093     4.896    29.845
Long range B values: others                    3094     4.897    29.855
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0852, B  =   -0.0366
Partial structure    1: scale =     0.4429, B  =   53.9156
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.041    4241  99.98   639.5   648.6  0.16  0.14     224   627.5   610.1  0.20  0.18
 0.123    7256  99.79   362.1   343.7  0.17  0.16     392   367.2   354.6  0.19  0.18
 0.205    9167  99.01   191.6   183.2  0.16  0.14     485   197.8   188.3  0.18  0.17
 0.287   10648  98.09    97.2    94.2  0.19  0.16     575    97.8    94.2  0.22  0.20
 0.369   11900  97.05    50.0    49.9  0.26  0.24     590    50.0    50.3  0.29  0.27
 0.451   10144  74.95    28.1    30.6  0.41  0.42     499    27.9    30.7  0.42  0.42
 0.533    5458  37.53    24.2    18.6  0.48  0.48     299    23.8    17.4  0.50  0.49
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0411   3140   0.926   1102   0.849   4242   0.906  0.956  0.9647  0.9717  0.9088  0.9371
  0.1231   6144   0.894   1113   0.812   7257   0.881  1.004  0.9575  0.9640  0.9187  0.9440
  0.2051   8109   0.897   1057   0.803   9166   0.886  1.018  0.9594  0.9654  0.9178  0.9492
  0.2870   9615   0.838   1033   0.720  10648   0.826  0.974  0.9293  0.9391  0.8863  0.9242
  0.3690  10897   0.716   1003   0.662  11900   0.712  0.826  0.8531  0.8548  0.7998  0.8385
  0.4510   9488   0.360    656   0.347  10144   0.359  0.364  0.4847  0.4966  0.5493  0.5888
  0.5329   5172   0.199    288   0.173   5460   0.197  0.289  0.2469  0.2847 -0.1960 -0.1282
 $$
Resolution limits                    =     79.981     1.320
Number of used reflections           =      58817
Percentage observed                  =    81.6889
Percentage of free reflections       =     4.9514
Overall R factor                     =     0.1840
Free R factor                        =     0.2119
Average Fourier shell correlation    =     0.7945
AverageFree Fourier shell correlation=     0.7866
Overall weighted R factor            =     0.1592
Free weighted R factor               =     0.1873
Overall weighted R2 factor           =     0.1545
Free weighted R2 factor              =     0.1905
Average correlation coefficient      =     0.7586
Overall correlation coefficient      =     0.9739
Free correlation coefficient         =     0.9636
Cruickshanks DPI for coordinate error=     0.0643
DPI based on free R factor           =     0.0666
Overall figure of merit              =     0.6860
ML based su of positional parameters =     0.0692
ML based su of thermal parameters    =     1.9975
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02

 fvalues    269134.59       9896.4229       1570799.0       1570828.8    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.60 id.= 100.60 dev= 19.991 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_1-32A.mtz 




-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.675     1.643
Bond angles  : others                          4936     1.579     1.576
Torsion angles, period  1. refined              316     6.098     5.000
Torsion angles, period  2. refined              132    29.806    23.258
Torsion angles, period  3. refined              350    13.227    15.000
Torsion angles, period  4. refined               10    15.344    15.000
Chiral centres: refined atoms                   326     0.082     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   577     0.239     0.200
VDW repulsions.others                          2100     0.194     0.200
VDW; torsion: refined_atoms                    1299     0.179     0.200
VDW; torsion.others                             974     0.089     0.200
HBOND: refined_atoms                            232     0.176     0.200
HBOND.others                                      1     0.126     0.200
Metal-ion: refined_atoms                         16     0.077     0.200
VDW repulsions: symmetry: refined_atoms          17     0.294     0.200
VDW repulsions: symmetry: others                 45     0.244     0.200
HBOND: symmetry: refined_atoms                   20     0.281     0.200
M. chain bond B values: refined atoms          1270     1.744     2.351
M. chain bond B values: others                 1269     1.743     2.351
M. chain angle B values: refined atoms         1584     2.209     3.528
M. chain angle B values: others                1585     2.208     3.528
S. chain bond B values: refined atoms          1231     2.672     2.573
S. chain bond B values: others                 1231     2.672     2.574
S. chain angle B values: refined atoms         1821     3.704     3.772
S. chain angle B values: others                1821     3.703     3.773
Long range B values: refined atoms             3093     4.896    29.845
Long range B values: others                    3094     4.896    29.855
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0852, B  =   -0.0379
Partial structure    1: scale =     0.4429, B  =   53.8984
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.12 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.041    4241  99.98   639.5   648.6  0.16  0.14     224   627.5   610.1  0.20  0.18
 0.123    7256  99.79   362.1   343.7  0.17  0.16     392   367.2   354.6  0.19  0.18
 0.205    9167  99.01   191.6   183.2  0.16  0.14     485   197.8   188.3  0.18  0.17
 0.287   10648  98.09    97.2    94.2  0.19  0.16     575    97.8    94.2  0.22  0.20
 0.369   11900  97.05    50.0    49.9  0.26  0.24     590    50.0    50.3  0.29  0.27
 0.451   10144  74.95    28.1    30.6  0.41  0.42     499    27.9    30.7  0.42  0.42
 0.533    5458  37.53    24.2    18.6  0.48  0.48     299    23.8    17.4  0.50  0.49
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0411   3140   0.926   1102   0.849   4242   0.906  0.956  0.9647  0.9717  0.9088  0.9371
  0.1231   6144   0.894   1113   0.812   7257   0.881  1.004  0.9575  0.9640  0.9187  0.9440
  0.2051   8109   0.897   1057   0.803   9166   0.886  1.018  0.9594  0.9654  0.9178  0.9492
  0.2870   9615   0.838   1033   0.720  10648   0.826  0.974  0.9293  0.9391  0.8863  0.9242
  0.3690  10897   0.716   1003   0.662  11900   0.712  0.826  0.8531  0.8548  0.7998  0.8385
  0.4510   9488   0.358    656   0.346  10144   0.358  0.363  0.4836  0.4956  0.5493  0.5888
  0.5329   5172   0.199    288   0.173   5460   0.197  0.289  0.2468  0.2847 -0.1961 -0.1282
 $$
Resolution limits                    =     79.981     1.320
Number of used reflections           =      58817
Percentage observed                  =    81.6889
Percentage of free reflections       =     4.9514
Overall R factor                     =     0.1840
Free R factor                        =     0.2119
Average Fourier shell correlation    =     0.7943
AverageFree Fourier shell correlation=     0.7864
Overall weighted R factor            =     0.1592
Free weighted R factor               =     0.1873
Overall weighted R2 factor           =     0.1545
Free weighted R2 factor              =     0.1905
Average correlation coefficient      =     0.7586
Overall correlation coefficient      =     0.9739
Free correlation coefficient         =     0.9636
Cruickshanks DPI for coordinate error=     0.0643
DPI based on free R factor           =     0.0666
Overall figure of merit              =     0.6858
ML based su of positional parameters =     0.0692
ML based su of thermal parameters    =     1.9975
-----------------------------------------------------------------------------
  Time in seconds: CPU =        84.04
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1843   0.2116   0.702      269023.   14326.6   0.0112  0.818   1.679  1.027   0.082
       1   0.1843   0.2117   0.695      269050.   14329.3   0.0110  0.802   1.665  1.017   0.082
       2   0.1840   0.2118   0.689      269171.   14335.1   0.0112  0.816   1.674  1.023   0.082
       3   0.1840   0.2118   0.686      269204.   14336.8   0.0112  0.816   1.675  1.024   0.082
       4   0.1840   0.2118   0.686      269212.   14337.3   0.0112  0.816   1.675  1.024   0.082
       5   0.1840   0.2118   0.687      269201.   14336.8   0.0112  0.816   1.675  1.024   0.082
       6   0.1840   0.2118   0.686      269214.   14337.5   0.0112  0.816   1.675  1.024   0.082
       7   0.1840   0.2119   0.686      269224.   14337.9   0.0112  0.816   1.675  1.024   0.082
       8   0.1840   0.2119   0.687      269220.   14337.7   0.0112  0.816   1.675  1.024   0.082
       9   0.1840   0.2119   0.686      269226.   14338.2   0.0112  0.816   1.675  1.024   0.082
      10   0.1840   0.2119   0.686      269226.   14338.2   0.0112  0.816   1.675  1.024   0.082
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1843   0.1840
             R free    0.2116   0.2119
     Rms BondLength    0.0112   0.0112
      Rms BondAngle    1.6793   1.6754
     Rms ChirVolume    0.0821   0.0824
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:     120.4s System:    2.4s Elapsed:     2:03