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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: 13:13:44 


 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 1.76     resi MLKF     meth CGMAT     bref MIXED
  Data line--- scal     type SIMP     LSSC     ANISO     EXPE
  Data line--- solvent YES
  Data line--- bins 7
  Data line--- ncyc 10
  Data line--- monitor MEDIum
  Data line--- free 0
  Data line--- END

 OPENED INPUT MTZ FILE 
 Logical Name: HKLIN   Filename: AUTOMATIC_DEFAULT_free_R.mtz 

 LABIN FP=F SIGFP=SIGF FREE=FreeR_flag

    ****                     Input and Default parameters#                      ****


Input coordinate file.  Logical name - XYZIN actual file name  - TL_step0-01A_R00_1-77A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-76A.pdb
Input reflection file.  Logical name - HKLIN actual file name  - AUTOMATIC_DEFAULT_free_R.mtz
Output reflection file. Logical name - HKLOUT actual file name - TL_step0-01A_R00_1-76A.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       0.0461
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.7600
  Estimated number of reflections :      47846
  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  1.7600

  Damping factors:     1.0000  1.0000  1.0000


    ****                    Geometry restraints and weights                     ****


                                              Sigma:
 Bonding distances
          Weight =  1.00

 Bond angles
          Weight =  1.00

 Planar groups (all and main chain)
          WEIGHT= 1.00 1.00

 Chiral centers
          Weight= 1.00

 NON-BONDED CONTACTS
          Overall weight                          =  1.00
          Sigma for simple VDW                    =  0.20
          Sigma for VDW trhough torsion angle     =  0.20
          Sigma for HBOND                         =  0.20
          Sigma for metal-ion                     =  0.20
          Sigma for DUMMY and other atom          =  0.30
          Distance for donor-accepetor = vdw1+vdw2+(-0.30)
          Distance for acceptor - H    = vdw1+     ( 0.10)
          VDW distance through torsion = vdw1+vdw2+(-0.30)
          Distance for DUMMY-others    = vdw1+vdw2+(-0.70)

 TORSION ANGLES
          Weight= 1.00

 THERMAL FACTORS
          Weight= 1.00
     Main chain bond (1-2 neighbour)          1.5A**2
     Main chain angle (1-3 neighbour)         2.0A**2
     Side chain bond                          3.0A**2
     Side chain angle                         4.5A**2

 RESTRAINTS AGAINST EXCESSIVE SHIFTS
     Positional parameters                   0.00A
     Thermal parameters                      0.00A
     Occupancy parameters                    0.00

 RADIUS OF CONFIDENCE
     Positional parameters 0.00A
     Thermal parameters    0.00A**2
     Occupancy parameters  0.00

Monitoring style is "MEDIUM". Complete information will be printed out in the
first and last cycle. In all other cycles minimum information will be printed out
Sigma cutoffs for printing out outliers
If deviation of restraint parameter > alpha*sigma then information will be printed out
Distance outliers      10.000
Angle outliers         10.000
Torsion outliers       10.000
Chiral volume outliers 10.000
Plane outliers         10.000
Non-bonding outliers   10.000
B value  outliers      10.000
Rigid bond outliers    10.000
Sphericity outliers    10.000
---------------------------------------------------------------

 Input file :TL_step0-01A_R00_1-77A.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=   2.365 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=   2.582 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=   2.419 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=   2.323 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=   2.376 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=   1.994 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=   2.044 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=   1.936 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=   2.469 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=   2.567 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=   2.754 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=   2.449 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=   2.385 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=   2.632 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=   2.441 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=   2.635 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=   2.349 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=   2.396 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=   2.370 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=   2.310 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=   2.328 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       1654
Number of   all  reflections      32559
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          32559

   Current auto weighting coefficient =    6.8995714    

 mode : HKRF


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



     CGMAT cycle number =      1

    ****                              VDW outliers                              ****

VDW deviations from the ideal >10.000Sigma or dist <  1.000 will be monitored

A      5 SER H   . - A   1101 DMS H21 . mod.= 0.995 id.= 2.400 dev= -1.41 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  264
 Maximuum H,K,L                 :    53   53   73
 Minimum acceptable grid spacing:   123  123  170
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  264
 Maximuum H,K,L                 :    53   53   73
 Minimum acceptable grid spacing:   123  123  170
 Weight matrix   0.29683700    
 Actual weight    6.8995714      is applied to the X-ray term
Norm of X_ray positional gradient                38.9
Norm of Geom. positional gradient                86.0
Norm of X_ray B-factor gradient                  67.2
Norm of Geom. B-factor gradient                  63.7
Product of X_ray and Geom posit. gradients     -0.229E+08
 Cosine of angle between them                      -0.460
Product of X_ray and Geom B-fact gradients     -0.187E+08
 Cosine of angle between them                      -0.884


Residuals: XRAY=     0.1108E+07 GEOM=     0.1790E+05 TOTAL=     0.1126E+07
 function value    1125838.4    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.038     0.017
Bond angles  : refined atoms                   3405     1.670     1.643
Bond angles  : others                          4936     2.470     1.576
Torsion angles, period  1. refined              316     6.239     5.000
Torsion angles, period  2. refined              132    29.925    23.258
Torsion angles, period  3. refined              350    13.391    15.000
Torsion angles, period  4. refined               10    16.276    15.000
Chiral centres: refined atoms                   326     0.085     0.200
Planar groups: refined atoms                   2920     0.010     0.020
Planar groups: others                           554     0.016     0.020
VDW repulsions: refined_atoms                   584     0.237     0.200
VDW repulsions.others                          2072     0.221     0.200
VDW; torsion: refined_atoms                    1299     0.178     0.200
VDW; torsion.others                             989     0.075     0.200
HBOND: refined_atoms                            248     0.173     0.200
HBOND.others                                      1     0.085     0.200
Metal-ion: refined_atoms                         17     0.066     0.200
VDW repulsions: symmetry: refined_atoms          17     0.306     0.200
VDW repulsions: symmetry: others                 44     0.262     0.200
HBOND: symmetry: refined_atoms                   25     0.258     0.200
M. chain bond B values: refined atoms          1270     1.801     2.238
M. chain bond B values: others                 1269     1.801     2.238
M. chain angle B values: refined atoms         1584     2.301     3.353
M. chain angle B values: others                1585     2.301     3.353
S. chain bond B values: refined atoms          1231     2.654     2.470
S. chain bond B values: others                 1231     2.653     2.471
S. chain angle B values: refined atoms         1821     3.724     3.612
S. chain angle B values: others                1821     3.724     3.613
Long range B values: refined atoms             3119     5.043    28.494
Long range B values: others                    3119     5.042    28.490
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0518, B  =   -0.0245
Partial structure    1: scale =     0.4210, B  =   52.6424
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.94 B12 =  -0.15 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.023    1867 100.00   635.7   653.5  0.17  0.15      98   625.4   627.9  0.22  0.20
 0.069    3146  99.97   650.0   627.2  0.14  0.12     178   610.4   576.7  0.18  0.16
 0.115    4003  99.88   398.2   376.4  0.17  0.16     193   414.4   399.6  0.18  0.17
 0.161    4620  99.47   258.3   257.3  0.16  0.14     248   276.6   272.8  0.20  0.19
 0.208    5183  98.99   195.1   191.3  0.15  0.13     297   205.1   200.6  0.18  0.16
 0.254    5678  98.50   135.6   134.9  0.17  0.14     289   136.1   134.9  0.21  0.18
 0.300    6104  97.96    88.4    91.9  0.21  0.18     336    86.0    89.7  0.26  0.24
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0232   1255   0.901    613   0.835   1868   0.879  0.931  0.9562  0.9649  0.8996  0.9320
  0.0693   2514   0.924    632   0.842   3146   0.907  1.013  0.9663  0.9766  0.9261  0.9573
  0.1154   3367   0.899    636   0.809   4003   0.884  1.012  0.9603  0.9634  0.9202  0.9355
  0.1615   4019   0.881    601   0.796   4620   0.870  0.971  0.9527  0.9601  0.9056  0.9442
  0.2076   4581   0.894    602   0.793   5183   0.882  0.993  0.9587  0.9661  0.9124  0.9516
  0.2537   5099   0.869    579   0.765   5678   0.858  0.968  0.9442  0.9538  0.8933  0.9353
  0.2998   5528   0.803    581   0.678   6109   0.791  0.895  0.8974  0.9212  0.8250  0.9070
 $$
Resolution limits                    =     79.981     1.760
Number of used reflections           =      30606
Percentage observed                  =    99.0386
Percentage of free reflections       =     5.0830
Overall R factor                     =     0.1593
Free R factor                        =     0.1962
Average Fourier shell correlation    =     0.9546
AverageFree Fourier shell correlation=     0.9435
Overall weighted R factor            =     0.1424
Free weighted R factor               =     0.1775
Overall weighted R2 factor           =     0.1367
Free weighted R2 factor              =     0.1881
Average correlation coefficient      =     0.9358
Overall correlation coefficient      =     0.9696
Free correlation coefficient         =     0.9522
Cruickshanks DPI for coordinate error=     0.1092
DPI based on free R factor           =     0.1069
Overall figure of merit              =     0.8604
ML based su of positional parameters =     0.0723
ML based su of thermal parameters    =     2.2915
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    160580.58       17901.230       1125838.4      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.30164391    
 Actual weight    6.8995714      is applied to the X-ray term


 function value    1116987.9    

-------------------------------------------------------------------------------
             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 =     1.0517, B  =   -0.0177
Partial structure    1: scale =     0.4209, B  =   52.3237
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1595
Free R factor                        =     0.1960
Average Fourier shell correlation    =     0.9554
AverageFree Fourier shell correlation=     0.9444
Average correlation coefficient      =     0.9361
Overall figure of merit              =     0.8628
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    160418.91       10166.088       1116987.9       1125838.4    


     CGMAT cycle number =      3

 Weight matrix   0.30075881    
 Actual weight    6.8995714      is applied to the X-ray term


 function value    1116887.0    

-------------------------------------------------------------------------------
             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 =     1.0517, B  =   -0.0135
Partial structure    1: scale =     0.4210, B  =   52.3190
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1594
Free R factor                        =     0.1960
Average Fourier shell correlation    =     0.9554
AverageFree Fourier shell correlation=     0.9444
Average correlation coefficient      =     0.9362
Overall figure of merit              =     0.8627
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02
 fvalues    160408.91       10134.213       1116887.0       1116987.9    


     CGMAT cycle number =      4

 Weight matrix   0.30090079    
 Actual weight    6.8995714      is applied to the X-ray term


 function value    1116834.8    

-------------------------------------------------------------------------------
             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 =     1.0518, B  =   -0.0158
Partial structure    1: scale =     0.4210, B  =   52.2101
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1594
Free R factor                        =     0.1960
Average Fourier shell correlation    =     0.9554
AverageFree Fourier shell correlation=     0.9444
Average correlation coefficient      =     0.9363
Overall figure of merit              =     0.8627
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02
 fvalues    160402.97       10122.981       1116834.8       1116887.0    


     CGMAT cycle number =      5

 Weight matrix   0.30126861    
 Actual weight    6.8995714      is applied to the X-ray term


 function value    1116751.1    

-------------------------------------------------------------------------------
             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 =     1.0520, B  =   -0.0225
Partial structure    1: scale =     0.4210, B  =   52.0967
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1594
Free R factor                        =     0.1960
Average Fourier shell correlation    =     0.9554
AverageFree Fourier shell correlation=     0.9444
Average correlation coefficient      =     0.9363
Overall figure of merit              =     0.8628
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03
 fvalues    160392.69       10110.375       1116751.1       1116834.8    


     CGMAT cycle number =      6

 Weight matrix   0.30113876    
 Actual weight    6.8995714      is applied to the X-ray term


 function value    1116778.6    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0519, B  =   -0.0257
Partial structure    1: scale =     0.4210, B  =   52.0755
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1594
Free R factor                        =     0.1960
Average Fourier shell correlation    =     0.9554
AverageFree Fourier shell correlation=     0.9444
Average correlation coefficient      =     0.9363
Overall figure of merit              =     0.8627
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03


 fvalues    160398.22       10097.871       1116814.1       1116751.1    

 fvalues    160398.22       10097.871       1116787.4       1116776.9    
 fvalues    160398.22       10097.871       1116787.4       1116776.9    


     CGMAT cycle number =      7

 Weight matrix   0.30083722    
 Actual weight    6.8995714      is applied to the X-ray term


 function value    1116821.0    

-------------------------------------------------------------------------------
             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 =     1.0517, B  =   -0.0225
Partial structure    1: scale =     0.4209, B  =   52.0959
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1594
Free R factor                        =     0.1960
Average Fourier shell correlation    =     0.9554
AverageFree Fourier shell correlation=     0.9444
Average correlation coefficient      =     0.9363
Overall figure of merit              =     0.8627
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05


 fvalues    160402.36       10093.191       1116839.1       1116776.9    

 fvalues    160402.36       10093.191       1116838.3       1116800.8    
 fvalues    160402.36       10093.191       1116838.3       1116800.8    


     CGMAT cycle number =      8

 Weight matrix   0.30076501    
 Actual weight    6.8995714      is applied to the X-ray term


 function value    1116833.3    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0516, B  =   -0.0224
Partial structure    1: scale =     0.4209, B  =   52.1174
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1594
Free R factor                        =     0.1960
Average Fourier shell correlation    =     0.9554
AverageFree Fourier shell correlation=     0.9443
Average correlation coefficient      =     0.9363
Overall figure of merit              =     0.8627
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    160408.64       10088.938       1116842.6       1116800.8    

 fvalues    160408.64       10088.938       1116799.0       1116839.8    
 fvalues    160408.64       10088.938       1116799.0       1116839.8    


     CGMAT cycle number =      9

 Weight matrix   0.30124101    
 Actual weight    6.8995714      is applied to the X-ray term


 function value    1116818.1    

-------------------------------------------------------------------------------
             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 =     1.0516, B  =   -0.0318
Partial structure    1: scale =     0.4209, B  =   52.1216
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1594
Free R factor                        =     0.1960
Average Fourier shell correlation    =     0.9554
AverageFree Fourier shell correlation=     0.9444
Average correlation coefficient      =     0.9363
Overall figure of merit              =     0.8628
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02
 fvalues    160405.58       10088.322       1116818.1       1116839.8    


     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                 :    53   53   73
 Minimum acceptable grid spacing:   123  123  170
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  264
 Maximuum H,K,L                 :    53   53   73
 Minimum acceptable grid spacing:   123  123  170
 Weight matrix   0.30128279    
 Actual weight    6.8995714      is applied to the X-ray term
Norm of X_ray positional gradient                38.7
Norm of Geom. positional gradient                38.6
Norm of X_ray B-factor gradient                  64.3
Norm of Geom. B-factor gradient                  64.7
Product of X_ray and Geom posit. gradients     -0.222E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.205E+08
 Cosine of angle between them                      -0.993


Residuals: XRAY=     0.1107E+07 GEOM=     0.1009E+05 TOTAL=     0.1117E+07
 function value    1116814.6    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.666     1.643
Bond angles  : others                          4936     1.555     1.576
Torsion angles, period  1. refined              316     6.229     5.000
Torsion angles, period  2. refined              132    29.968    23.258
Torsion angles, period  3. refined              350    13.400    15.000
Torsion angles, period  4. refined               10    16.414    15.000
Chiral centres: refined atoms                   326     0.084     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   581     0.238     0.200
VDW repulsions.others                          2110     0.190     0.200
VDW; torsion: refined_atoms                    1301     0.178     0.200
VDW; torsion.others                            1011     0.085     0.200
HBOND: refined_atoms                            244     0.174     0.200
HBOND.others                                      1     0.077     0.200
Metal-ion: refined_atoms                         17     0.067     0.200
VDW repulsions: symmetry: refined_atoms          17     0.303     0.200
VDW repulsions: symmetry: others                 44     0.239     0.200
HBOND: symmetry: refined_atoms                   23     0.270     0.200
M. chain bond B values: refined atoms          1270     1.793     2.242
M. chain bond B values: others                 1269     1.793     2.241
M. chain angle B values: refined atoms         1584     2.290     3.358
M. chain angle B values: others                1585     2.290     3.359
S. chain bond B values: refined atoms          1231     2.645     2.472
S. chain bond B values: others                 1231     2.645     2.473
S. chain angle B values: refined atoms         1821     3.712     3.615
S. chain angle B values: others                1821     3.712     3.617
Long range B values: refined atoms             3112     5.017    28.516
Long range B values: others                    3113     5.017    28.525
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0517, B  =   -0.0322
Partial structure    1: scale =     0.4209, B  =   52.1344
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.023    1867 100.00   635.8   653.7  0.17  0.15      98   625.5   628.0  0.22  0.20
 0.069    3146  99.97   650.1   627.9  0.14  0.13     178   610.5   577.5  0.18  0.16
 0.115    4003  99.88   398.2   376.5  0.17  0.16     193   414.4   399.4  0.18  0.17
 0.161    4620  99.47   258.4   257.3  0.16  0.14     248   276.6   272.6  0.20  0.18
 0.208    5183  98.99   195.1   191.3  0.15  0.13     297   205.1   200.7  0.18  0.16
 0.254    5678  98.50   135.6   135.0  0.17  0.14     289   136.1   134.8  0.20  0.18
 0.300    6104  97.96    88.5    91.9  0.20  0.17     336    86.0    89.9  0.26  0.23
$$

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

 $TABLE: Cycle   10. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle   10. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0232   1255   0.908    613   0.838   1868   0.885  0.931  0.9571  0.9660  0.8992  0.9315
  0.0693   2514   0.930    632   0.849   3146   0.914  1.013  0.9679  0.9778  0.9263  0.9571
  0.1154   3367   0.900    636   0.809   4003   0.886  1.012  0.9606  0.9638  0.9201  0.9352
  0.1615   4019   0.880    601   0.795   4620   0.869  0.971  0.9527  0.9599  0.9061  0.9441
  0.2076   4581   0.894    602   0.793   5183   0.882  0.993  0.9585  0.9660  0.9117  0.9513
  0.2537   5099   0.869    579   0.767   5678   0.859  0.968  0.9445  0.9541  0.8944  0.9359
  0.2998   5528   0.809    581   0.683   6109   0.797  0.895  0.9002  0.9241  0.8250  0.9094
 $$
Resolution limits                    =     79.981     1.760
Number of used reflections           =      30606
Percentage observed                  =    99.0386
Percentage of free reflections       =     5.0830
Overall R factor                     =     0.1594
Free R factor                        =     0.1960
Average Fourier shell correlation    =     0.9554
AverageFree Fourier shell correlation=     0.9444
Overall weighted R factor            =     0.1425
Free weighted R factor               =     0.1773
Overall weighted R2 factor           =     0.1371
Free weighted R2 factor              =     0.1879
Average correlation coefficient      =     0.9363
Overall correlation coefficient      =     0.9695
Free correlation coefficient         =     0.9522
Cruickshanks DPI for coordinate error=     0.1093
DPI based on free R factor           =     0.1068
Overall figure of merit              =     0.8628
ML based su of positional parameters =     0.0717
ML based su of thermal parameters    =     2.2748
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02
 fvalues    160405.17       10087.677       1116814.6       1116818.1    

 LABOUT FreeR_flag=FreeR_flag F=F SIGF=SIGF FC=FC PHIC=PHIC FC_ALL=FC_ALL PHIC_ALL=PHIC_ALL FWT=FWT PHWT=PHWT DELFWT=DELFWT PHDELWT=PHDELWT FOM=FOM FC_ALL_LS=FC_ALL_LS PHIC_ALL_LS=PHIC_ALL_LS

 WRITTEN OUTPUT MTZ FILE 
 Logical Name: HKLOUT   Filename: TL_step0-01A_R00_1-76A.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     1.667     1.643
Bond angles  : others                          4936     1.555     1.576
Torsion angles, period  1. refined              316     6.229     5.000
Torsion angles, period  2. refined              132    29.968    23.258
Torsion angles, period  3. refined              350    13.400    15.000
Torsion angles, period  4. refined               10    16.415    15.000
Chiral centres: refined atoms                   326     0.084     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   582     0.238     0.200
VDW repulsions.others                          2110     0.190     0.200
VDW; torsion: refined_atoms                    1301     0.178     0.200
VDW; torsion.others                            1012     0.085     0.200
HBOND: refined_atoms                            244     0.174     0.200
HBOND.others                                      1     0.077     0.200
Metal-ion: refined_atoms                         17     0.067     0.200
VDW repulsions: symmetry: refined_atoms          17     0.303     0.200
VDW repulsions: symmetry: others                 44     0.239     0.200
HBOND: symmetry: refined_atoms                   23     0.270     0.200
M. chain bond B values: refined atoms          1270     1.793     2.242
M. chain bond B values: others                 1269     1.793     2.241
M. chain angle B values: refined atoms         1584     2.290     3.358
M. chain angle B values: others                1585     2.290     3.359
S. chain bond B values: refined atoms          1231     2.646     2.472
S. chain bond B values: others                 1231     2.645     2.473
S. chain angle B values: refined atoms         1821     3.712     3.615
S. chain angle B values: others                1821     3.712     3.617
Long range B values: refined atoms             3113     5.019    28.528
Long range B values: others                    3114     5.018    28.537
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0516, B  =   -0.0229
Partial structure    1: scale =     0.4209, B  =   52.1405
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.023    1867 100.00   635.8   653.7  0.17  0.15      98   625.5   628.0  0.22  0.20
 0.069    3146  99.97   650.2   627.8  0.14  0.13     178   610.5   577.4  0.18  0.16
 0.115    4003  99.88   398.3   376.4  0.17  0.16     193   414.5   399.3  0.18  0.17
 0.161    4620  99.47   258.4   257.2  0.16  0.14     248   276.6   272.5  0.20  0.18
 0.208    5183  98.99   195.2   191.2  0.15  0.13     297   205.1   200.6  0.18  0.16
 0.254    5678  98.50   135.6   134.9  0.17  0.14     289   136.1   134.7  0.20  0.18
 0.300    6104  97.96    88.5    91.8  0.20  0.17     336    86.0    89.8  0.26  0.23
$$

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

 $TABLE: Cycle   11. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle   11. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0232   1255   0.908    613   0.838   1868   0.885  0.931  0.9571  0.9660  0.8992  0.9315
  0.0693   2514   0.930    632   0.849   3146   0.914  1.013  0.9679  0.9778  0.9263  0.9571
  0.1154   3367   0.900    636   0.809   4003   0.886  1.012  0.9606  0.9637  0.9201  0.9352
  0.1615   4019   0.880    601   0.795   4620   0.869  0.971  0.9526  0.9599  0.9061  0.9441
  0.2076   4581   0.894    602   0.793   5183   0.882  0.993  0.9585  0.9659  0.9117  0.9513
  0.2537   5099   0.869    579   0.767   5678   0.858  0.968  0.9445  0.9541  0.8944  0.9359
  0.2998   5528   0.809    581   0.683   6109   0.797  0.895  0.9001  0.9240  0.8250  0.9094
 $$
Resolution limits                    =     79.981     1.760
Number of used reflections           =      30606
Percentage observed                  =    99.0386
Percentage of free reflections       =     5.0830
Overall R factor                     =     0.1594
Free R factor                        =     0.1960
Average Fourier shell correlation    =     0.9554
AverageFree Fourier shell correlation=     0.9443
Overall weighted R factor            =     0.1426
Free weighted R factor               =     0.1773
Overall weighted R2 factor           =     0.1372
Free weighted R2 factor              =     0.1879
Average correlation coefficient      =     0.9363
Overall correlation coefficient      =     0.9695
Free correlation coefficient         =     0.9522
Cruickshanks DPI for coordinate error=     0.1093
DPI based on free R factor           =     0.1068
Overall figure of merit              =     0.8627
ML based su of positional parameters =     0.0717
ML based su of thermal parameters    =     2.2748
-----------------------------------------------------------------------------
  Time in seconds: CPU =        36.47
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1593   0.1962   0.860      160581.    8870.3   0.0116  0.831   1.670  1.014   0.085
       1   0.1595   0.1960   0.863      160419.    8866.6   0.0114  0.817   1.653  1.004   0.084
       2   0.1594   0.1960   0.863      160409.    8866.3   0.0116  0.828   1.663  1.011   0.084
       3   0.1594   0.1960   0.863      160403.    8866.1   0.0116  0.829   1.665  1.012   0.084
       4   0.1594   0.1960   0.863      160393.    8865.8   0.0116  0.830   1.666  1.012   0.084
       5   0.1594   0.1960   0.863      160398.    8866.1   0.0116  0.830   1.666  1.013   0.084
       6   0.1594   0.1960   0.863      160405.    8866.5   0.0116  0.830   1.666  1.013   0.084
       7   0.1594   0.1960   0.863      160408.    8866.7   0.0116  0.830   1.666  1.013   0.084
       8   0.1594   0.1960   0.863      160406.    8866.7   0.0116  0.830   1.666  1.013   0.084
       9   0.1594   0.1960   0.863      160405.    8866.8   0.0116  0.830   1.666  1.013   0.084
      10   0.1594   0.1960   0.863      160410.    8866.9   0.0116  0.830   1.667  1.013   0.084
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1593   0.1594
             R free    0.1962   0.1960
     Rms BondLength    0.0116   0.0116
      Rms BondAngle    1.6695   1.6665
     Rms ChirVolume    0.0846   0.0837
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      74.7s System:    0.2s Elapsed:     1:15