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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: 12:13:02 


 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 1.30     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_step0-10A_R00_1-40A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-10A_R00_1-30A.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_step0-10A_R00_1-30A.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       0.0826
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.3150
  Estimated number of reflections :     115270
  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  1.3150

  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_step0-10A_R00_1-40A.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=   2.341 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=   2.602 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=   2.415 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=   2.333 ideal_dist=   2.320
            ch:AAA  res:  61  GLN              at:O   .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.370 ideal_dist=   2.320
            ch:AAA  res: 138  ASP              at:OD2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.003 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=   2.028 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=   1.917 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=   2.441 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.592 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.775 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=   2.402 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=   2.609 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=   2.648 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=   2.346 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=   2.469 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=   2.282 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=   2.322 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       3788
Number of   all  reflections      76614
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          76614

   Current auto weighting coefficient =    5.7874150    

 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.=  80.61 id.= 100.60 dev= 19.986 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   98
 Minimum acceptable grid spacing:   155  155  214
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    71   71   98
 Minimum acceptable grid spacing:   155  155  214
 Weight matrix   0.28663167    
 Actual weight    5.7874150      is applied to the X-ray term
Norm of X_ray positional gradient                39.1
Norm of Geom. positional gradient                86.6
Norm of X_ray B-factor gradient                  59.5
Norm of Geom. B-factor gradient                  57.0
Product of X_ray and Geom posit. gradients     -0.249E+08
 Cosine of angle between them                      -0.495
Product of X_ray and Geom B-fact gradients     -0.153E+08
 Cosine of angle between them                      -0.913


Residuals: XRAY=     0.1558E+07 GEOM=     0.1761E+05 TOTAL=     0.1576E+07
 function value    1575782.8    

-------------------------------------------------------------------------------
             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     1.694     1.643
Bond angles  : others                          4936     2.465     1.576
Torsion angles, period  1. refined              316     6.116     5.000
Torsion angles, period  2. refined              132    29.822    23.258
Torsion angles, period  3. refined              350    13.248    15.000
Torsion angles, period  4. refined               10    16.783    15.000
Chiral centres: refined atoms                   326     0.083     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.014     0.020
VDW repulsions: refined_atoms                   576     0.240     0.200
VDW repulsions.others                          2071     0.222     0.200
VDW; torsion: refined_atoms                    1299     0.179     0.200
VDW; torsion.others                            1002     0.077     0.200
HBOND: refined_atoms                            233     0.176     0.200
HBOND.others                                      1     0.117     0.200
Metal-ion: refined_atoms                         16     0.075     0.200
VDW repulsions: symmetry: refined_atoms          17     0.293     0.200
VDW repulsions: symmetry: others                 47     0.250     0.200
HBOND: symmetry: refined_atoms                   21     0.276     0.200
M. chain bond B values: refined atoms          1270     1.766     2.362
M. chain bond B values: others                 1269     1.766     2.361
M. chain angle B values: refined atoms         1584     2.233     3.543
M. chain angle B values: others                1585     2.232     3.543
S. chain bond B values: refined atoms          1231     2.708     2.583
S. chain bond B values: others                 1231     2.707     2.584
S. chain angle B values: refined atoms         1821     3.735     3.787
S. chain angle B values: others                1821     3.734     3.788
Long range B values: refined atoms             3093     4.944    29.987
Long range B values: others                    3093     4.943    29.982
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0860, B  =   -0.1511
Partial structure    1: scale =     0.4278, B  =   51.8213
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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.041    4288  99.98   638.7   647.4  0.16  0.14     230   627.3   613.1  0.19  0.18
 0.124    7331  99.79   358.3   340.4  0.17  0.16     394   360.5   347.6  0.19  0.18
 0.207    9265  98.96   189.3   180.9  0.16  0.14     488   196.5   186.9  0.18  0.17
 0.289   10770  98.07    95.4    92.6  0.19  0.17     579    95.6    92.3  0.23  0.21
 0.372   12042  97.00    49.0    49.1  0.26  0.25     601    48.4    48.9  0.29  0.28
 0.454    9984  73.13    27.3    30.1  0.42  0.43     494    27.2    30.2  0.42  0.43
 0.537    5190  35.14    24.7    18.4  0.47  0.47     282    24.5    17.0  0.50  0.49
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0415   3178   0.915   1111   0.837   4289   0.895  0.955  0.9627  0.9695  0.9113  0.9371
  0.1240   6208   0.894   1123   0.807   7331   0.880  1.004  0.9566  0.9640  0.9161  0.9444
  0.2066   8206   0.893   1058   0.797   9264   0.882  1.019  0.9589  0.9651  0.9167  0.9500
  0.2892   9728   0.837   1042   0.722  10770   0.826  0.971  0.9265  0.9379  0.8810  0.9231
  0.3718  11028   0.714   1014   0.659  12042   0.709  0.816  0.8470  0.8525  0.7885  0.8336
  0.4544   9350   0.452    634   0.442   9984   0.451  0.425  0.5839  0.5824  0.5468  0.5732
  0.5370   4919   0.266    271   0.223   5190   0.264  0.422  0.3471  0.3740 -0.1851 -0.1228
 $$
Resolution limits                    =     79.981     1.315
Number of used reflections           =      58870
Percentage observed                  =    80.8390
Percentage of free reflections       =     4.9533
Overall R factor                     =     0.1842
Free R factor                        =     0.2118
Average Fourier shell correlation    =     0.8203
AverageFree Fourier shell correlation=     0.8142
Overall weighted R factor            =     0.1590
Free weighted R factor               =     0.1871
Overall weighted R2 factor           =     0.1491
Free weighted R2 factor              =     0.1905
Average correlation coefficient      =     0.7611
Overall correlation coefficient      =     0.9740
Free correlation coefficient         =     0.9639
Cruickshanks DPI for coordinate error=     0.0643
DPI based on free R factor           =     0.0665
Overall figure of merit              =     0.7095
ML based su of positional parameters =     0.0674
ML based su of thermal parameters    =     1.9145
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    269234.72       17609.773       1575782.8      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.28115347    
 Actual weight    5.7874150      is applied to the X-ray term


 function value    1568460.3    

-------------------------------------------------------------------------------
             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 =     1.0858, B  =   -0.0062
Partial structure    1: scale =     0.4295, B  =   52.1369
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.80 B12 =  -0.12 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1844
Free R factor                        =     0.2117
Average Fourier shell correlation    =     0.8093
AverageFree Fourier shell correlation=     0.8037
Average correlation coefficient      =     0.7619
Overall figure of merit              =     0.7009
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    269286.16       9989.4775       1568460.3       1575782.8    


     CGMAT cycle number =      3

 Weight matrix   0.27585700    
 Actual weight    5.7874150      is applied to the X-ray term


 function value    1568900.4    

-------------------------------------------------------------------------------
             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 =     1.0862, B  =   -0.0339
Partial structure    1: scale =     0.4408, B  =   54.1136
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                     =     0.1841
Free R factor                        =     0.2121
Average Fourier shell correlation    =     0.8009
AverageFree Fourier shell correlation=     0.7958
Average correlation coefficient      =     0.7618
Overall figure of merit              =     0.6941
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02


 fvalues    269302.25       9923.2285       1568985.3       1568460.3    

 fvalues    269302.25       9923.2285       1568997.4       1568487.1    
 fvalues    269302.25       9923.2285       1568997.4       1568487.1    


     CGMAT cycle number =      4

 Weight matrix   0.27329442    
 Actual weight    5.7874150      is applied to the X-ray term


 function value    1568950.8    

-------------------------------------------------------------------------------
             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 =     1.0863, B  =   -0.0247
Partial structure    1: scale =     0.4423, B  =   53.9354
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                     =     0.1841
Free R factor                        =     0.2120
Average Fourier shell correlation    =     0.7974
AverageFree Fourier shell correlation=     0.7920
Average correlation coefficient      =     0.7617
Overall figure of merit              =     0.6914
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02

 fvalues    269298.44       9916.9404       1568458.9       1568487.1    


     CGMAT cycle number =      5

 Weight matrix   0.27380270    
 Actual weight    5.7874150      is applied to the X-ray term


 function value    1568887.1    

-------------------------------------------------------------------------------
             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 =     1.0863, B  =   -0.0210
Partial structure    1: scale =     0.4423, B  =   53.8598
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                     =     0.1841
Free R factor                        =     0.2120
Average Fourier shell correlation    =     0.7977
AverageFree Fourier shell correlation=     0.7922
Average correlation coefficient      =     0.7616
Overall figure of merit              =     0.6918
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03

 fvalues    269295.97       9904.8242       1568432.4       1568458.9    


     CGMAT cycle number =      6

 Weight matrix   0.27248019    
 Actual weight    5.7874150      is applied to the X-ray term


 function value    1568928.8    

-------------------------------------------------------------------------------
             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 =     1.0864, B  =   -0.0230
Partial structure    1: scale =     0.4423, B  =   53.7844
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                     =     0.1841
Free R factor                        =     0.2120
Average Fourier shell correlation    =     0.7964
AverageFree Fourier shell correlation=     0.7909
Average correlation coefficient      =     0.7616
Overall figure of merit              =     0.6902
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03

 fvalues    269297.75       9891.8379       1568429.8       1568432.4    


     CGMAT cycle number =      7

 Weight matrix   0.27444372    
 Actual weight    5.7874150      is applied to the X-ray term


 function value    1568822.6    

-------------------------------------------------------------------------------
             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 =     1.0864, B  =   -0.0265
Partial structure    1: scale =     0.4424, B  =   53.7246
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                     =     0.1841
Free R factor                        =     0.2120
Average Fourier shell correlation    =     0.7982
AverageFree Fourier shell correlation=     0.7927
Average correlation coefficient      =     0.7615
Overall figure of merit              =     0.6923
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05

 fvalues    269298.41       9876.2246       1568417.9       1568429.8    


     CGMAT cycle number =      8

 Weight matrix   0.27371740    
 Actual weight    5.7874150      is applied to the X-ray term


 function value    1568786.3    

-------------------------------------------------------------------------------
             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 =     1.0866, B  =   -0.0304
Partial structure    1: scale =     0.4424, B  =   53.8450
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                     =     0.1841
Free R factor                        =     0.2121
Average Fourier shell correlation    =     0.7974
AverageFree Fourier shell correlation=     0.7920
Average correlation coefficient      =     0.7615
Overall figure of merit              =     0.6915
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02

 fvalues    269283.38       9854.8643       1568309.5       1568417.9    


     CGMAT cycle number =      9

 Weight matrix   0.26530766    
 Actual weight    5.7874150      is applied to the X-ray term


 function value    1569060.0    

-------------------------------------------------------------------------------
             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 =     1.0866, B  =   -0.0231
Partial structure    1: scale =     0.4424, B  =   53.8915
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                     =     0.1841
Free R factor                        =     0.2121
Average Fourier shell correlation    =     0.7893
AverageFree Fourier shell correlation=     0.7843
Average correlation coefficient      =     0.7615
Overall figure of merit              =     0.6808
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02


 fvalues    269337.75       9849.4307       1568987.6       1568309.5    

 fvalues    269337.75       9849.4307       1569060.8       1568618.8    
 fvalues    269337.75       9849.4307       1569060.8       1568618.8    


     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.=  80.75 id.= 100.60 dev= 19.844 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   98
 Minimum acceptable grid spacing:   155  155  214
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    71   71   98
 Minimum acceptable grid spacing:   155  155  214
 Weight matrix   0.26592144    
 Actual weight    5.7874150      is applied to the X-ray term
Norm of X_ray positional gradient                39.3
Norm of Geom. positional gradient                39.4
Norm of X_ray B-factor gradient                  58.1
Norm of Geom. B-factor gradient                  58.3
Product of X_ray and Geom posit. gradients     -0.230E+08
 Cosine of angle between them                      -0.999
Product of X_ray and Geom B-fact gradients     -0.166E+08
 Cosine of angle between them                      -0.988


Residuals: XRAY=     0.1559E+07 GEOM=      9848.     TOTAL=     0.1569E+07
 function value    1569004.5    

-------------------------------------------------------------------------------
             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     1.676     1.643
Bond angles  : others                          4936     1.576     1.576
Torsion angles, period  1. refined              316     6.116     5.000
Torsion angles, period  2. refined              132    29.806    23.258
Torsion angles, period  3. refined              350    13.242    15.000
Torsion angles, period  4. refined               10    15.836    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                   576     0.239     0.200
VDW repulsions.others                          2111     0.190     0.200
VDW; torsion: refined_atoms                    1299     0.179     0.200
VDW; torsion.others                            1000     0.088     0.200
HBOND: refined_atoms                            234     0.174     0.200
HBOND.others                                      1     0.118     0.200
Metal-ion: refined_atoms                         16     0.075     0.200
VDW repulsions: symmetry: refined_atoms          17     0.292     0.200
VDW repulsions: symmetry: others                 47     0.235     0.200
HBOND: symmetry: refined_atoms                   21     0.275     0.200
M. chain bond B values: refined atoms          1270     1.744     2.353
M. chain bond B values: others                 1269     1.743     2.353
M. chain angle B values: refined atoms         1584     2.210     3.530
M. chain angle B values: others                1585     2.209     3.531
S. chain bond B values: refined atoms          1231     2.670     2.573
S. chain bond B values: others                 1231     2.669     2.575
S. chain angle B values: refined atoms         1821     3.696     3.773
S. chain angle B values: others                1821     3.695     3.774
Long range B values: refined atoms             3093     4.936    29.881
Long range B values: others                    3094     4.936    29.891
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0867, B  =   -0.0276
Partial structure    1: scale =     0.4424, B  =   53.8939
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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.041    4288  99.98   638.3   647.4  0.16  0.14     230   626.9   611.9  0.19  0.18
 0.124    7331  99.79   358.1   340.4  0.17  0.16     394   360.2   347.8  0.19  0.18
 0.207    9265  98.96   189.2   180.8  0.16  0.14     488   196.3   186.9  0.18  0.17
 0.289   10770  98.07    95.4    92.6  0.19  0.17     579    95.6    92.3  0.23  0.21
 0.372   12042  97.00    49.0    49.0  0.26  0.25     601    48.4    48.8  0.29  0.28
 0.454    9984  73.13    27.3    29.9  0.42  0.42     494    27.1    30.2  0.42  0.43
 0.537    5190  35.14    24.7    18.3  0.47  0.47     282    24.5    16.9  0.51  0.49
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0415   3178   0.923   1111   0.846   4289   0.903  0.955  0.9637  0.9710  0.9090  0.9369
  0.1240   6208   0.895   1123   0.810   7331   0.882  1.004  0.9572  0.9645  0.9163  0.9443
  0.2066   8206   0.896   1058   0.801   9264   0.885  1.019  0.9596  0.9656  0.9171  0.9497
  0.2892   9728   0.837   1042   0.722  10770   0.826  0.971  0.9266  0.9380  0.8809  0.9233
  0.3718  11028   0.702   1014   0.646  12042   0.698  0.812  0.8423  0.8478  0.7893  0.8342
  0.4544   9350   0.329    634   0.321   9984   0.329  0.324  0.4663  0.4607  0.5488  0.5740
  0.5370   4919   0.195    271   0.172   5190   0.194  0.279  0.2415  0.2721 -0.1856 -0.1220
 $$
Resolution limits                    =     79.981     1.315
Number of used reflections           =      58870
Percentage observed                  =    80.8390
Percentage of free reflections       =     4.9533
Overall R factor                     =     0.1841
Free R factor                        =     0.2121
Average Fourier shell correlation    =     0.7899
AverageFree Fourier shell correlation=     0.7850
Overall weighted R factor            =     0.1592
Free weighted R factor               =     0.1874
Overall weighted R2 factor           =     0.1536
Free weighted R2 factor              =     0.1915
Average correlation coefficient      =     0.7614
Overall correlation coefficient      =     0.9739
Free correlation coefficient         =     0.9634
Cruickshanks DPI for coordinate error=     0.0643
DPI based on free R factor           =     0.0666
Overall figure of merit              =     0.6815
ML based su of positional parameters =     0.0699
ML based su of thermal parameters    =     2.0310
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02

 fvalues    269322.81       9847.6455       1568530.5       1568618.8    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.76 id.= 100.60 dev= 19.839 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_step0-10A_R00_1-30A.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     1.676     1.643
Bond angles  : others                          4936     1.576     1.576
Torsion angles, period  1. refined              316     6.116     5.000
Torsion angles, period  2. refined              132    29.804    23.258
Torsion angles, period  3. refined              350    13.242    15.000
Torsion angles, period  4. refined               10    15.821    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                   576     0.239     0.200
VDW repulsions.others                          2114     0.190     0.200
VDW; torsion: refined_atoms                    1299     0.179     0.200
VDW; torsion.others                            1006     0.088     0.200
HBOND: refined_atoms                            234     0.174     0.200
HBOND.others                                      1     0.119     0.200
Metal-ion: refined_atoms                         16     0.075     0.200
VDW repulsions: symmetry: refined_atoms          17     0.292     0.200
VDW repulsions: symmetry: others                 47     0.235     0.200
HBOND: symmetry: refined_atoms                   21     0.275     0.200
M. chain bond B values: refined atoms          1270     1.744     2.353
M. chain bond B values: others                 1269     1.743     2.353
M. chain angle B values: refined atoms         1584     2.210     3.530
M. chain angle B values: others                1585     2.209     3.531
S. chain bond B values: refined atoms          1231     2.670     2.573
S. chain bond B values: others                 1231     2.669     2.575
S. chain angle B values: refined atoms         1821     3.697     3.773
S. chain angle B values: others                1821     3.695     3.774
Long range B values: refined atoms             3093     4.936    29.882
Long range B values: others                    3094     4.936    29.891
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0866, B  =   -0.0162
Partial structure    1: scale =     0.4424, B  =   53.8891
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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.041    4288  99.98   638.3   647.3  0.16  0.14     230   626.9   611.8  0.19  0.18
 0.124    7331  99.79   358.1   340.3  0.17  0.16     394   360.2   347.7  0.19  0.18
 0.207    9265  98.96   189.2   180.7  0.16  0.14     488   196.3   186.8  0.18  0.17
 0.289   10770  98.07    95.4    92.5  0.19  0.17     579    95.6    92.2  0.23  0.21
 0.372   12042  97.00    49.0    48.9  0.26  0.25     601    48.4    48.7  0.29  0.28
 0.454    9984  73.13    27.3    29.9  0.42  0.42     494    27.1    30.1  0.42  0.43
 0.537    5190  35.14    24.7    18.3  0.47  0.47     282    24.5    16.9  0.51  0.49
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0415   3178   0.923   1111   0.846   4289   0.903  0.955  0.9637  0.9710  0.9090  0.9369
  0.1240   6208   0.895   1123   0.810   7331   0.882  1.004  0.9571  0.9645  0.9163  0.9443
  0.2066   8206   0.896   1058   0.801   9264   0.885  1.019  0.9596  0.9656  0.9171  0.9497
  0.2892   9728   0.836   1042   0.722  10770   0.825  0.971  0.9266  0.9379  0.8809  0.9233
  0.3718  11028   0.702   1014   0.646  12042   0.697  0.812  0.8421  0.8475  0.7893  0.8343
  0.4544   9350   0.326    634   0.318   9984   0.325  0.321  0.4622  0.4567  0.5489  0.5739
  0.5370   4919   0.195    271   0.171   5190   0.193  0.279  0.2411  0.2717 -0.1855 -0.1221
 $$
Resolution limits                    =     79.981     1.315
Number of used reflections           =      58870
Percentage observed                  =    80.8390
Percentage of free reflections       =     4.9533
Overall R factor                     =     0.1841
Free R factor                        =     0.2121
Average Fourier shell correlation    =     0.7892
AverageFree Fourier shell correlation=     0.7842
Overall weighted R factor            =     0.1593
Free weighted R factor               =     0.1874
Overall weighted R2 factor           =     0.1537
Free weighted R2 factor              =     0.1915
Average correlation coefficient      =     0.7614
Overall correlation coefficient      =     0.9739
Free correlation coefficient         =     0.9634
Cruickshanks DPI for coordinate error=     0.0643
DPI based on free R factor           =     0.0666
Overall figure of merit              =     0.6807
ML based su of positional parameters =     0.0699
ML based su of thermal parameters    =     2.0310
-----------------------------------------------------------------------------
  Time in seconds: CPU =        76.48
             Elapsed =           0.00

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


$TABLE: Rfactor analysis, stats vs cycle  :
$GRAPHS: vs cycle :N:1,2,3:
:FOM vs cycle :N:1,4:
:-LL vs cycle :N:1,5:
:-LLfree vs cycle :N:1,6:
:Geometry vs cycle:N:1,7,8,9,10,11:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1842   0.2118   0.710      269235.   14345.0   0.0114  0.832   1.694  1.035   0.083
       1   0.1844   0.2117   0.701      269286.   14347.7   0.0110  0.803   1.670  1.020   0.082
       2   0.1841   0.2121   0.694      269374.   14352.3   0.0112  0.815   1.676  1.024   0.082
       3   0.1841   0.2120   0.691      269383.   14352.9   0.0112  0.815   1.676  1.024   0.082
       4   0.1841   0.2120   0.692      269375.   14352.3   0.0112  0.815   1.676  1.024   0.082
       5   0.1841   0.2120   0.690      269384.   14352.8   0.0112  0.814   1.676  1.024   0.082
       6   0.1841   0.2120   0.692      269368.   14352.2   0.0112  0.814   1.676  1.024   0.082
       7   0.1841   0.2121   0.691      269366.   14352.1   0.0112  0.814   1.676  1.024   0.082
       8   0.1841   0.2121   0.681      269414.   14354.4   0.0112  0.814   1.676  1.024   0.082
       9   0.1841   0.2121   0.681      269405.   14354.1   0.0112  0.814   1.676  1.024   0.082
      10   0.1841   0.2121   0.681      269415.   14354.4   0.0112  0.814   1.676  1.024   0.082
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1842   0.1841
             R free    0.2118   0.2121
     Rms BondLength    0.0114   0.0112
      Rms BondAngle    1.6938   1.6757
     Rms ChirVolume    0.0829   0.0820
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:     115.1s System:    0.4s Elapsed:     1:56