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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: 11:53:17 


 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 1.70     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_1-80A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-10A_R00_1-70A.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_1-70A.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       0.0494
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.7000
  Estimated number of reflections :      53643
  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  1.7000

  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_1-80A.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=   2.363 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=   2.577 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=   2.421 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=   2.338 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=   2.366 ideal_dist=   2.320
            ch:AAA  res: 138  ASP              at:OD2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   1.990 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=   2.025 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=   1.947 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=   2.467 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=   2.569 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=   2.762 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=   2.451 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=   2.376 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=   2.638 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=   2.459 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=   2.625 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=   2.351 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=   2.378 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=   2.351 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=   2.314 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=   2.337 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       1831
Number of   all  reflections      36034
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          36034

   Current auto weighting coefficient =    6.7495689    

 mode : HKRF


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



     CGMAT cycle number =      1

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  264
 Maximuum H,K,L                 :    55   55   76
 Minimum acceptable grid spacing:   126  126  174
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  264
 Maximuum H,K,L                 :    55   55   76
 Minimum acceptable grid spacing:   126  126  174
 Weight matrix   0.31715864    
 Actual weight    6.7495689      is applied to the X-ray term
Norm of X_ray positional gradient                45.9
Norm of Geom. positional gradient                85.5
Norm of X_ray B-factor gradient                  103.
Norm of Geom. B-factor gradient                  65.5
Product of X_ray and Geom posit. gradients     -0.218E+08
 Cosine of angle between them                      -0.375
Product of X_ray and Geom B-fact gradients     -0.139E+08
 Cosine of angle between them                      -0.418


Residuals: XRAY=     0.1180E+07 GEOM=     0.1788E+05 TOTAL=     0.1198E+07
 function value    1198020.4    

-------------------------------------------------------------------------------
             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     1.649     1.643
Bond angles  : others                          4936     2.472     1.576
Torsion angles, period  1. refined              316     6.232     5.000
Torsion angles, period  2. refined              132    30.088    23.258
Torsion angles, period  3. refined              350    13.329    15.000
Torsion angles, period  4. refined               10    15.544    15.000
Chiral centres: refined atoms                   326     0.085     0.200
Planar groups: refined atoms                   2920     0.010     0.020
Planar groups: others                           554     0.015     0.020
VDW repulsions: refined_atoms                   581     0.236     0.200
VDW repulsions.others                          2072     0.221     0.200
VDW; torsion: refined_atoms                    1306     0.177     0.200
VDW; torsion.others                             999     0.073     0.200
HBOND: refined_atoms                            245     0.174     0.200
HBOND.others                                      1     0.092     0.200
Metal-ion: refined_atoms                         17     0.081     0.200
VDW repulsions: symmetry: refined_atoms          17     0.309     0.200
VDW repulsions: symmetry: others                 39     0.276     0.200
HBOND: symmetry: refined_atoms                   21     0.284     0.200
M. chain bond B values: refined atoms          1270     1.819     2.227
M. chain bond B values: others                 1269     1.818     2.226
M. chain angle B values: refined atoms         1584     2.320     3.335
M. chain angle B values: others                1585     2.320     3.336
S. chain bond B values: refined atoms          1231     2.643     2.459
S. chain bond B values: others                 1231     2.642     2.460
S. chain angle B values: refined atoms         1821     3.713     3.596
S. chain angle B values: others                1821     3.712     3.597
Long range B values: refined atoms             3114     5.086    28.318
Long range B values: others                    3115     5.087    28.327
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0575, B  =    0.3455
Partial structure    1: scale =     0.4204, B  =   52.3613
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.93 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle    1. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle    1.  v. resln :N:1,6,7,11,12:
:Cycle    1.  and  v. resln :N:1,4,5,9,10:
:Cycle    1. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.025    2068 100.00   640.5   660.5  0.17  0.15     108   639.2   651.0  0.21  0.19
 0.074    3466  99.97   619.9   591.6  0.14  0.13     198   586.9   550.2  0.18  0.16
 0.124    4413  99.78   363.5   348.3  0.17  0.16     218   378.1   364.5  0.19  0.17
 0.173    5116  99.35   238.3   235.7  0.15  0.14     272   245.7   241.0  0.20  0.19
 0.222    5742  98.86   175.0   170.4  0.15  0.13     313   183.9   179.6  0.19  0.17
 0.272    6285  98.30   112.8   113.4  0.18  0.15     323   111.3   110.3  0.23  0.21
 0.321    6721  97.68    73.2    76.7  0.26  0.23     379    75.1    78.0  0.25  0.23
$$

    ****                      Fom and SigmaA vs resolution                      ****

 $TABLE: Cycle    1. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle    1. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0249   1408   0.906    661   0.839   2069   0.884  0.931  0.9610  0.9668  0.9095  0.9348
  0.0743   2789   0.921    677   0.840   3466   0.905  1.021  0.9655  0.9757  0.9239  0.9573
  0.1237   3744   0.895    669   0.803   4413   0.881  0.999  0.9582  0.9622  0.9093  0.9348
  0.1731   4468   0.887    648   0.792   5116   0.875  0.981  0.9507  0.9616  0.9000  0.9455
  0.2225   5111   0.887    631   0.799   5742   0.877  0.997  0.9547  0.9627  0.9032  0.9478
  0.2719   5657   0.847    628   0.722   6285   0.834  0.950  0.9291  0.9445  0.8767  0.9288
  0.3213   6121   0.794    610   0.686   6731   0.784  0.867  0.8976  0.8961  0.8469  0.8472
 $$
Resolution limits                    =     79.981     1.700
Number of used reflections           =      33822
Percentage observed                  =    98.8899
Percentage of free reflections       =     5.0850
Overall R factor                     =     0.1631
Free R factor                        =     0.1979
Average Fourier shell correlation    =     0.9474
AverageFree Fourier shell correlation=     0.9395
Overall weighted R factor            =     0.1442
Free weighted R factor               =     0.1788
Overall weighted R2 factor           =     0.1356
Free weighted R2 factor              =     0.1884
Average correlation coefficient      =     0.9224
Overall correlation coefficient      =     0.9707
Free correlation coefficient         =     0.9549
Cruickshanks DPI for coordinate error=     0.1001
DPI based on free R factor           =     0.0991
Overall figure of merit              =     0.8540
ML based su of positional parameters =     0.0692
ML based su of thermal parameters    =     2.1379
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    174847.16       17877.516       1198020.4      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.32448170    
 Actual weight    6.7495689      is applied to the X-ray term


 function value    1187039.8    

-------------------------------------------------------------------------------
             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 =     1.0569, B  =   -0.0178
Partial structure    1: scale =     0.4205, B  =   52.2126
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.92 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1628
Free R factor                        =     0.1963
Average Fourier shell correlation    =     0.9494
AverageFree Fourier shell correlation=     0.9412
Average correlation coefficient      =     0.9267
Overall figure of merit              =     0.8565
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    174377.28       10068.288       1187039.8       1198020.4    


     CGMAT cycle number =      3

 Weight matrix   0.32645622    
 Actual weight    6.7495689      is applied to the X-ray term


 function value    1186515.9    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0558, B  =   -0.0318
Partial structure    1: scale =     0.4207, B  =   51.7794
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.92 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1625
Free R factor                        =     0.1959
Average Fourier shell correlation    =     0.9500
AverageFree Fourier shell correlation=     0.9416
Average correlation coefficient      =     0.9280
Overall figure of merit              =     0.8571
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02
 fvalues    174288.66       10142.655       1186515.9       1187039.8    


     CGMAT cycle number =      4

 Weight matrix   0.32752851    
 Actual weight    6.7495689      is applied to the X-ray term


 function value    1186296.8    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0556, B  =   -0.0053
Partial structure    1: scale =     0.4207, B  =   51.7500
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.92 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1625
Free R factor                        =     0.1957
Average Fourier shell correlation    =     0.9503
AverageFree Fourier shell correlation=     0.9418
Average correlation coefficient      =     0.9286
Overall figure of merit              =     0.8574
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02
 fvalues    174247.69       10200.017       1186296.8       1186515.9    


     CGMAT cycle number =      5

 Weight matrix   0.32798904    
 Actual weight    6.7495689      is applied to the X-ray term


 function value    1186100.5    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0557, B  =   -0.0013
Partial structure    1: scale =     0.4207, B  =   51.7506
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.92 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1624
Free R factor                        =     0.1957
Average Fourier shell correlation    =     0.9504
AverageFree Fourier shell correlation=     0.9420
Average correlation coefficient      =     0.9289
Overall figure of merit              =     0.8576
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03
 fvalues    174216.06       10217.165       1186100.5       1186296.8    


     CGMAT cycle number =      6

 Weight matrix   0.32824156    
 Actual weight    6.7495689      is applied to the X-ray term


 function value    1186012.5    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0557, B  =   -0.0000
Partial structure    1: scale =     0.4207, B  =   51.7503
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.92 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1624
Free R factor                        =     0.1956
Average Fourier shell correlation    =     0.9505
AverageFree Fourier shell correlation=     0.9420
Average correlation coefficient      =     0.9292
Overall figure of merit              =     0.8577
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03
 fvalues    174201.75       10225.764       1186012.5       1186100.5    


     CGMAT cycle number =      7

 Weight matrix   0.32851493    
 Actual weight    6.7495689      is applied to the X-ray term


 function value    1185952.0    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0556, B  =   -0.0040
Partial structure    1: scale =     0.4208, B  =   51.7255
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.92 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1624
Free R factor                        =     0.1956
Average Fourier shell correlation    =     0.9506
AverageFree Fourier shell correlation=     0.9421
Average correlation coefficient      =     0.9293
Overall figure of merit              =     0.8578
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05
 fvalues    174193.03       10224.066       1185952.0       1186012.5    


     CGMAT cycle number =      8

 Weight matrix   0.32805136    
 Actual weight    6.7495689      is applied to the X-ray term


 function value    1185991.4    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0557, B  =   -0.0007
Partial structure    1: scale =     0.4209, B  =   51.6671
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.92 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1624
Free R factor                        =     0.1958
Average Fourier shell correlation    =     0.9506
AverageFree Fourier shell correlation=     0.9420
Average correlation coefficient      =     0.9294
Overall figure of merit              =     0.8577
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    174196.83       10228.802       1185918.8       1185952.0    
 fvalues    174196.83       10228.802       1185918.8       1185982.3    


     CGMAT cycle number =      9

 Weight matrix   0.32810712    
 Actual weight    6.7495689      is applied to the X-ray term


 function value    1185888.0    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0560, B  =    0.0028
Partial structure    1: scale =     0.4209, B  =   51.4857
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.92 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1624
Free R factor                        =     0.1959
Average Fourier shell correlation    =     0.9506
AverageFree Fourier shell correlation=     0.9420
Average correlation coefficient      =     0.9295
Overall figure of merit              =     0.8577
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02
 fvalues    174185.27       10212.455       1185888.0       1185982.3    


     CGMAT cycle number =     10

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  264
 Maximuum H,K,L                 :    55   55   76
 Minimum acceptable grid spacing:   126  126  174
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  264
 Maximuum H,K,L                 :    55   55   76
 Minimum acceptable grid spacing:   126  126  174
 Weight matrix   0.32808870    
 Actual weight    6.7495689      is applied to the X-ray term
Norm of X_ray positional gradient                40.8
Norm of Geom. positional gradient                40.8
Norm of X_ray B-factor gradient                  64.9
Norm of Geom. B-factor gradient                  64.7
Product of X_ray and Geom posit. gradients     -0.247E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.208E+08
 Cosine of angle between them                      -0.999


Residuals: XRAY=     0.1176E+07 GEOM=     0.1022E+05 TOTAL=     0.1186E+07
 function value    1185839.8    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.691     1.643
Bond angles  : others                          4936     1.575     1.576
Torsion angles, period  1. refined              316     6.205     5.000
Torsion angles, period  2. refined              132    29.869    23.258
Torsion angles, period  3. refined              350    13.233    15.000
Torsion angles, period  4. refined               10    16.533    15.000
Chiral centres: refined atoms                   326     0.085     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   580     0.237     0.200
VDW repulsions.others                          2146     0.186     0.200
VDW; torsion: refined_atoms                    1304     0.178     0.200
VDW; torsion.others                            1067     0.084     0.200
HBOND: refined_atoms                            228     0.178     0.200
HBOND.others                                      1     0.059     0.200
Metal-ion: refined_atoms                         16     0.069     0.200
VDW repulsions: symmetry: refined_atoms          17     0.295     0.200
VDW repulsions: symmetry: others                 43     0.242     0.200
HBOND: symmetry: refined_atoms                   23     0.267     0.200
M. chain bond B values: refined atoms          1270     1.815     2.254
M. chain bond B values: others                 1269     1.815     2.254
M. chain angle B values: refined atoms         1584     2.281     3.379
M. chain angle B values: others                1585     2.281     3.380
S. chain bond B values: refined atoms          1231     2.666     2.482
S. chain bond B values: others                 1231     2.666     2.484
S. chain angle B values: refined atoms         1821     3.751     3.631
S. chain angle B values: others                1821     3.750     3.633
Long range B values: refined atoms             3093     5.020    28.633
Long range B values: others                    3094     5.022    28.642
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0561, B  =    0.0007
Partial structure    1: scale =     0.4210, B  =   51.4221
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.92 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle   10. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   10.  v. resln :N:1,6,7,11,12:
:Cycle   10.  and  v. resln :N:1,4,5,9,10:
:Cycle   10. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.025    2068 100.00   641.4   661.9  0.17  0.15     108   640.0   652.0  0.21  0.19
 0.074    3466  99.97   620.7   592.9  0.14  0.13     198   587.7   551.7  0.18  0.16
 0.124    4413  99.78   364.0   348.8  0.17  0.16     218   378.6   364.8  0.19  0.17
 0.173    5116  99.35   238.6   236.1  0.15  0.14     272   246.0   241.4  0.19  0.18
 0.222    5742  98.86   175.2   170.8  0.16  0.14     313   184.2   179.2  0.19  0.17
 0.272    6285  98.30   113.0   113.6  0.18  0.15     323   111.5   110.4  0.23  0.21
 0.321    6721  97.68    73.3    76.4  0.22  0.20     379    75.2    78.4  0.24  0.22
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0249   1408   0.914    661   0.843   2069   0.891  0.931  0.9614  0.9679  0.9073  0.9337
  0.0743   2789   0.926    677   0.846   3466   0.911  1.021  0.9668  0.9765  0.9240  0.9561
  0.1237   3744   0.897    669   0.808   4413   0.884  0.999  0.9595  0.9631  0.9130  0.9356
  0.1731   4468   0.892    648   0.799   5116   0.880  0.981  0.9539  0.9630  0.9078  0.9454
  0.2225   5111   0.888    631   0.799   5742   0.878  0.997  0.9549  0.9622  0.9035  0.9450
  0.2719   5657   0.848    628   0.726   6285   0.835  0.950  0.9294  0.9439  0.8797  0.9271
  0.3213   6121   0.800    610   0.685   6731   0.789  0.870  0.9051  0.9109  0.8569  0.8875
 $$
Resolution limits                    =     79.981     1.700
Number of used reflections           =      33822
Percentage observed                  =    98.8899
Percentage of free reflections       =     5.0850
Overall R factor                     =     0.1624
Free R factor                        =     0.1958
Average Fourier shell correlation    =     0.9506
AverageFree Fourier shell correlation=     0.9420
Overall weighted R factor            =     0.1445
Free weighted R factor               =     0.1775
Overall weighted R2 factor           =     0.1373
Free weighted R2 factor              =     0.1884
Average correlation coefficient      =     0.9295
Overall correlation coefficient      =     0.9705
Free correlation coefficient         =     0.9553
Cruickshanks DPI for coordinate error=     0.0996
DPI based on free R factor           =     0.0981
Overall figure of merit              =     0.8577
ML based su of positional parameters =     0.0679
ML based su of thermal parameters    =     2.1013
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02
 fvalues    174177.42       10217.188       1185839.8       1185888.0    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  85.41 id.= 100.60 dev= 15.185 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_1-70A.mtz 




-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.692     1.643
Bond angles  : others                          4936     1.575     1.576
Torsion angles, period  1. refined              316     6.206     5.000
Torsion angles, period  2. refined              132    29.867    23.258
Torsion angles, period  3. refined              350    13.235    15.000
Torsion angles, period  4. refined               10    16.569    15.000
Chiral centres: refined atoms                   326     0.085     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   580     0.237     0.200
VDW repulsions.others                          2145     0.185     0.200
VDW; torsion: refined_atoms                    1305     0.178     0.200
VDW; torsion.others                            1074     0.084     0.200
HBOND: refined_atoms                            229     0.178     0.200
HBOND.others                                      1     0.059     0.200
Metal-ion: refined_atoms                         16     0.069     0.200
VDW repulsions: symmetry: refined_atoms          17     0.295     0.200
VDW repulsions: symmetry: others                 43     0.243     0.200
HBOND: symmetry: refined_atoms                   23     0.267     0.200
M. chain bond B values: refined atoms          1270     1.816     2.255
M. chain bond B values: others                 1269     1.816     2.254
M. chain angle B values: refined atoms         1584     2.283     3.379
M. chain angle B values: others                1585     2.282     3.380
S. chain bond B values: refined atoms          1231     2.669     2.483
S. chain bond B values: others                 1231     2.669     2.484
S. chain angle B values: refined atoms         1821     3.752     3.632
S. chain angle B values: others                1821     3.751     3.633
Long range B values: refined atoms             3094     5.018    28.649
Long range B values: others                    3095     5.020    28.658
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0562, B  =   -0.0010
Partial structure    1: scale =     0.4210, B  =   51.3209
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.92 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle   11. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   11.  v. resln :N:1,6,7,11,12:
:Cycle   11.  and  v. resln :N:1,4,5,9,10:
:Cycle   11. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.025    2068 100.00   641.3   661.9  0.17  0.15     108   640.0   652.0  0.21  0.19
 0.074    3466  99.97   620.7   592.9  0.14  0.13     198   587.6   551.7  0.18  0.16
 0.124    4413  99.78   364.0   348.8  0.17  0.16     218   378.6   364.8  0.19  0.17
 0.173    5116  99.35   238.6   236.1  0.15  0.14     272   246.0   241.4  0.19  0.18
 0.222    5742  98.86   175.2   170.8  0.16  0.14     313   184.1   179.2  0.19  0.17
 0.272    6285  98.30   113.0   113.6  0.18  0.15     323   111.5   110.4  0.23  0.21
 0.321    6721  97.68    73.3    76.4  0.22  0.20     379    75.2    78.4  0.24  0.22
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0249   1408   0.914    661   0.843   2069   0.891  0.931  0.9613  0.9679  0.9071  0.9338
  0.0743   2789   0.926    677   0.846   3466   0.911  1.021  0.9668  0.9765  0.9239  0.9561
  0.1237   3744   0.897    669   0.808   4413   0.884  0.999  0.9595  0.9631  0.9129  0.9356
  0.1731   4468   0.892    648   0.800   5116   0.880  0.981  0.9540  0.9631  0.9080  0.9454
  0.2225   5111   0.888    631   0.799   5742   0.878  0.997  0.9549  0.9622  0.9036  0.9450
  0.2719   5657   0.848    628   0.726   6285   0.836  0.950  0.9295  0.9440  0.8798  0.9271
  0.3213   6121   0.800    610   0.685   6731   0.789  0.870  0.9051  0.9109  0.8567  0.8877
 $$
Resolution limits                    =     79.981     1.700
Number of used reflections           =      33822
Percentage observed                  =    98.8899
Percentage of free reflections       =     5.0850
Overall R factor                     =     0.1624
Free R factor                        =     0.1959
Average Fourier shell correlation    =     0.9507
AverageFree Fourier shell correlation=     0.9420
Overall weighted R factor            =     0.1445
Free weighted R factor               =     0.1775
Overall weighted R2 factor           =     0.1374
Free weighted R2 factor              =     0.1884
Average correlation coefficient      =     0.9296
Overall correlation coefficient      =     0.9705
Free correlation coefficient         =     0.9553
Cruickshanks DPI for coordinate error=     0.0996
DPI based on free R factor           =     0.0981
Overall figure of merit              =     0.8578
ML based su of positional parameters =     0.0679
ML based su of thermal parameters    =     2.1013
-----------------------------------------------------------------------------
  Time in seconds: CPU =        28.23
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1631   0.1979   0.854      174847.    9628.2   0.0115  0.821   1.649  1.000   0.085
       1   0.1628   0.1963   0.856      174377.    9613.8   0.0114  0.819   1.647  1.000   0.086
       2   0.1625   0.1959   0.857      174289.    9611.5   0.0116  0.837   1.667  1.013   0.085
       3   0.1625   0.1957   0.857      174248.    9610.4   0.0117  0.843   1.676  1.019   0.085
       4   0.1624   0.1957   0.858      174216.    9609.4   0.0117  0.846   1.681  1.023   0.085
       5   0.1624   0.1956   0.858      174202.    9609.1   0.0117  0.847   1.685  1.025   0.085
       6   0.1624   0.1956   0.858      174193.    9609.2   0.0117  0.848   1.687  1.027   0.085
       7   0.1624   0.1958   0.858      174198.    9610.3   0.0117  0.848   1.689  1.028   0.085
       8   0.1624   0.1959   0.858      174185.    9609.9   0.0117  0.848   1.690  1.029   0.085
       9   0.1624   0.1958   0.858      174177.    9609.5   0.0117  0.848   1.691  1.030   0.085
      10   0.1624   0.1959   0.858      174170.    9609.4   0.0117  0.848   1.692  1.031   0.085
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1631   0.1624
             R free    0.1979   0.1959
     Rms BondLength    0.0115   0.0117
      Rms BondAngle    1.6491   1.6924
     Rms ChirVolume    0.0852   0.0848
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      65.3s System:    0.2s Elapsed:     1:06