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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: 16:58:25 


 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 1.57     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_1-58A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-57A.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_1-57A.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       0.0580
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.5700
  Estimated number of reflections :      66603
  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  1.5700

  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_1-58A.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=   2.344 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=   2.600 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=   2.330 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=   2.373 ideal_dist=   2.320
            ch:AAA  res: 138  ASP              at:OD2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.000 ideal_dist=   2.058
            ch:AAA  res: 142  HIS              at:NE2 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   2.028 ideal_dist=   2.058
            ch:AAA  res: 146  HIS              at:NE2 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   1.919 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=   2.438 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=   2.588 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=   2.785 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=   2.430 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=   2.407 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=   2.618 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=   2.422 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=   2.637 ideal_dist=   2.320
            ch:AAA  res: 190  GLU              at:OE2 .->ch:AcA  res: 502  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.347 ideal_dist=   2.320
            ch:AAA  res: 193  TYR              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.468 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=   2.375 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=   2.290 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=   2.317 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       2273
Number of   all  reflections      45502
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          45502

   Current auto weighting coefficient =    6.4246197    

 mode : HKRF


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



     CGMAT cycle number =      1

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  79.88 id.= 100.60 dev= 20.716 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    59   59   82
 Minimum acceptable grid spacing:   134  134  185
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    59   59   82
 Minimum acceptable grid spacing:   134  134  185
 Weight matrix   0.35581908    
 Actual weight    6.4246197      is applied to the X-ray term
Norm of X_ray positional gradient                43.2
Norm of Geom. positional gradient                87.6
Norm of X_ray B-factor gradient                  66.7
Norm of Geom. B-factor gradient                  61.4
Product of X_ray and Geom posit. gradients     -0.287E+08
 Cosine of angle between them                      -0.511
Product of X_ray and Geom B-fact gradients     -0.183E+08
 Cosine of angle between them                      -0.902


Residuals: XRAY=     0.1352E+07 GEOM=     0.1801E+05 TOTAL=     0.1370E+07
 function value    1369833.1    

-------------------------------------------------------------------------------
             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     1.723     1.643
Bond angles  : others                          4936     2.467     1.576
Torsion angles, period  1. refined              316     6.114     5.000
Torsion angles, period  2. refined              132    29.806    23.258
Torsion angles, period  3. refined              350    13.335    15.000
Torsion angles, period  4. refined               10    16.034    15.000
Chiral centres: refined atoms                   326     0.085     0.200
Planar groups: refined atoms                   2920     0.010     0.020
Planar groups: others                           554     0.014     0.020
VDW repulsions: refined_atoms                   571     0.241     0.200
VDW repulsions.others                          2067     0.222     0.200
VDW; torsion: refined_atoms                    1302     0.179     0.200
VDW; torsion.others                            1000     0.077     0.200
HBOND: refined_atoms                            235     0.176     0.200
HBOND.others                                      1     0.104     0.200
Metal-ion: refined_atoms                         16     0.073     0.200
VDW repulsions: symmetry: refined_atoms          17     0.292     0.200
VDW repulsions: symmetry: others                 43     0.262     0.200
HBOND: symmetry: refined_atoms                   20     0.286     0.200
M. chain bond B values: refined atoms          1270     1.782     2.289
M. chain bond B values: others                 1269     1.781     2.289
M. chain angle B values: refined atoms         1584     2.249     3.434
M. chain angle B values: others                1585     2.249     3.435
S. chain bond B values: refined atoms          1231     2.730     2.514
S. chain bond B values: others                 1231     2.730     2.515
S. chain angle B values: refined atoms         1821     3.774     3.681
S. chain angle B values: others                1821     3.773     3.682
Long range B values: refined atoms             3091     4.947    29.088
Long range B values: others                    3092     4.947    29.098
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0664, B  =   -0.0278
Partial structure    1: scale =     0.4276, B  =   50.0883
Overall anisotropic scale factors
   B11 =  -0.26 B22 =  -0.26 B33 =   0.86 B12 =  -0.13 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.029    2583  99.96   650.5   672.3  0.16  0.14     139   647.0   651.6  0.20  0.17
 0.087    4397  99.98   538.2   506.9  0.16  0.15     229   535.4   499.6  0.19  0.18
 0.145    5538  99.62   296.0   288.8  0.16  0.15     295   304.4   298.8  0.19  0.18
 0.203    6443  99.04   197.4   190.7  0.15  0.14     358   204.2   195.6  0.18  0.16
 0.261    7234  98.42   125.2   122.2  0.17  0.15     367   123.4   120.0  0.22  0.19
 0.319    7869  97.69    74.0    75.0  0.21  0.19     435    75.5    76.6  0.23  0.21
 0.377    8504  97.03    48.0    50.0  0.28  0.27     412    47.7    50.3  0.31  0.30
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0291   1807   0.914    777   0.840   2584   0.892  0.932  0.9640  0.9695  0.9150  0.9391
  0.0871   3600   0.907    797   0.827   4397   0.893  1.027  0.9602  0.9704  0.9100  0.9507
  0.1450   4764   0.895    774   0.806   5538   0.882  0.988  0.9581  0.9638  0.9134  0.9409
  0.2029   5694   0.899    749   0.798   6443   0.887  1.009  0.9598  0.9666  0.9142  0.9496
  0.2609   6505   0.861    729   0.760   7234   0.851  0.982  0.9400  0.9508  0.8958  0.9327
  0.3188   7150   0.816    719   0.706   7869   0.806  0.913  0.9110  0.9183  0.8564  0.8948
  0.3767   7809   0.693    710   0.645   8519   0.689  0.776  0.8212  0.8297  0.7641  0.8106
 $$
Resolution limits                    =     79.981     1.570
Number of used reflections           =      42584
Percentage observed                  =    98.5033
Percentage of free reflections       =     4.9888
Overall R factor                     =     0.1696
Free R factor                        =     0.1998
Average Fourier shell correlation    =     0.9278
AverageFree Fourier shell correlation=     0.9215
Overall weighted R factor            =     0.1494
Free weighted R factor               =     0.1796
Overall weighted R2 factor           =     0.1407
Free weighted R2 factor              =     0.1890
Average correlation coefficient      =     0.9072
Overall correlation coefficient      =     0.9724
Free correlation coefficient         =     0.9593
Cruickshanks DPI for coordinate error=     0.0816
DPI based on free R factor           =     0.0824
Overall figure of merit              =     0.8265
ML based su of positional parameters =     0.0637
ML based su of thermal parameters    =     1.8806
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    210413.14       18008.707       1369833.1      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.35653877    
 Actual weight    6.4246197      is applied to the X-ray term


 function value    1361640.0    

-------------------------------------------------------------------------------
             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 =     1.0664, B  =   -0.0027
Partial structure    1: scale =     0.4284, B  =   50.1663
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.86 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1697
Free R factor                        =     0.1997
Average Fourier shell correlation    =     0.9284
AverageFree Fourier shell correlation=     0.9221
Average correlation coefficient      =     0.9075
Overall figure of merit              =     0.8275
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    210312.09       10464.693       1361640.0       1369833.1    


     CGMAT cycle number =      3

 Weight matrix   0.35602024    
 Actual weight    6.4246197      is applied to the X-ray term


 function value    1361641.0    

-------------------------------------------------------------------------------
             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 =     1.0661, B  =   -0.0247
Partial structure    1: scale =     0.4288, B  =   50.0909
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.86 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1696
Free R factor                        =     0.1997
Average Fourier shell correlation    =     0.9284
AverageFree Fourier shell correlation=     0.9220
Average correlation coefficient      =     0.9076
Overall figure of merit              =     0.8275
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02


 fvalues    210326.53       10413.523       1361704.4       1361640.0    

 fvalues    210326.53       10413.523       1361700.5       1361681.5    
 fvalues    210326.53       10413.523       1361700.5       1361681.5    


     CGMAT cycle number =      4

 Weight matrix   0.35581732    
 Actual weight    6.4246197      is applied to the X-ray term


 function value    1361674.3    

-------------------------------------------------------------------------------
             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 =     1.0660, B  =   -0.0228
Partial structure    1: scale =     0.4288, B  =   50.0229
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.86 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1696
Free R factor                        =     0.1997
Average Fourier shell correlation    =     0.9284
AverageFree Fourier shell correlation=     0.9220
Average correlation coefficient      =     0.9076
Overall figure of merit              =     0.8274
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02
 fvalues    210325.89       10410.436       1361674.3       1361681.5    


     CGMAT cycle number =      5

 Weight matrix   0.35603881    
 Actual weight    6.4246197      is applied to the X-ray term


 function value    1361681.3    

-------------------------------------------------------------------------------
             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 =     1.0660, B  =   -0.0262
Partial structure    1: scale =     0.4288, B  =   50.0178
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.86 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1696
Free R factor                        =     0.1997
Average Fourier shell correlation    =     0.9284
AverageFree Fourier shell correlation=     0.9220
Average correlation coefficient      =     0.9076
Overall figure of merit              =     0.8275
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03


 fvalues    210334.27       10403.583       1361673.1       1361674.3    
 fvalues    210334.27       10403.583       1361673.1       1361721.3    


     CGMAT cycle number =      6

 Weight matrix   0.35589606    
 Actual weight    6.4246197      is applied to the X-ray term


 function value    1361696.8    

-------------------------------------------------------------------------------
             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 =     1.0659, B  =   -0.0238
Partial structure    1: scale =     0.4288, B  =   50.0298
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.86 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1696
Free R factor                        =     0.1997
Average Fourier shell correlation    =     0.9284
AverageFree Fourier shell correlation=     0.9220
Average correlation coefficient      =     0.9076
Overall figure of merit              =     0.8274
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03
 fvalues    210331.70       10395.456       1361696.8       1361721.3    


     CGMAT cycle number =      7

 Weight matrix   0.35588512    
 Actual weight    6.4246197      is applied to the X-ray term


 function value    1361662.3    

-------------------------------------------------------------------------------
             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 =     1.0660, B  =   -0.0215
Partial structure    1: scale =     0.4288, B  =   50.0159
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.86 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1696
Free R factor                        =     0.1997
Average Fourier shell correlation    =     0.9284
AverageFree Fourier shell correlation=     0.9220
Average correlation coefficient      =     0.9076
Overall figure of merit              =     0.8274
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05
 fvalues    210328.66       10380.629       1361662.3       1361696.8    


     CGMAT cycle number =      8

 Weight matrix   0.35636047    
 Actual weight    6.4246197      is applied to the X-ray term


 function value    1361590.1    

-------------------------------------------------------------------------------
             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 =     1.0662, B  =   -0.0274
Partial structure    1: scale =     0.4287, B  =   49.9117
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.86 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1696
Free R factor                        =     0.1998
Average Fourier shell correlation    =     0.9284
AverageFree Fourier shell correlation=     0.9220
Average correlation coefficient      =     0.9076
Overall figure of merit              =     0.8275
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02
 fvalues    210320.59       10360.201       1361590.1       1361662.3    


     CGMAT cycle number =      9

 Weight matrix   0.35521582    
 Actual weight    6.4246197      is applied to the X-ray term


 function value    1361643.5    

-------------------------------------------------------------------------------
             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 =     1.0662, B  =   -0.0145
Partial structure    1: scale =     0.4287, B  =   49.9012
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.86 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1696
Free R factor                        =     0.1998
Average Fourier shell correlation    =     0.9283
AverageFree Fourier shell correlation=     0.9219
Average correlation coefficient      =     0.9076
Overall figure of merit              =     0.8272
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02


 fvalues    210331.61       10353.611       1361651.1       1361590.1    
 fvalues    210331.61       10353.611       1361651.1       1361654.3    


     CGMAT cycle number =     10

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  79.87 id.= 100.60 dev= 20.722 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    59   59   82
 Minimum acceptable grid spacing:   134  134  185
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    59   59   82
 Minimum acceptable grid spacing:   134  134  185
 Weight matrix   0.35565794    
 Actual weight    6.4246197      is applied to the X-ray term
Norm of X_ray positional gradient                42.9
Norm of Geom. positional gradient                42.9
Norm of X_ray B-factor gradient                  62.9
Norm of Geom. B-factor gradient                  63.2
Product of X_ray and Geom posit. gradients     -0.273E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.195E+08
 Cosine of angle between them                      -0.991


Residuals: XRAY=     0.1351E+07 GEOM=     0.1035E+05 TOTAL=     0.1362E+07
 function value    1361623.6    

-------------------------------------------------------------------------------
             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     1.720     1.643
Bond angles  : others                          4936     1.589     1.576
Torsion angles, period  1. refined              316     6.119     5.000
Torsion angles, period  2. refined              132    29.785    23.258
Torsion angles, period  3. refined              350    13.337    15.000
Torsion angles, period  4. refined               10    15.880    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                   572     0.241     0.200
VDW repulsions.others                          2113     0.189     0.200
VDW; torsion: refined_atoms                    1300     0.179     0.200
VDW; torsion.others                            1026     0.088     0.200
HBOND: refined_atoms                            237     0.175     0.200
HBOND.others                                      1     0.097     0.200
Metal-ion: refined_atoms                         17     0.071     0.200
VDW repulsions: symmetry: refined_atoms          17     0.292     0.200
VDW repulsions: symmetry: others                 47     0.237     0.200
HBOND: symmetry: refined_atoms                   20     0.285     0.200
M. chain bond B values: refined atoms          1270     1.783     2.293
M. chain bond B values: others                 1269     1.782     2.292
M. chain angle B values: refined atoms         1584     2.251     3.439
M. chain angle B values: others                1585     2.250     3.439
S. chain bond B values: refined atoms          1231     2.735     2.518
S. chain bond B values: others                 1231     2.734     2.519
S. chain angle B values: refined atoms         1821     3.781     3.686
S. chain angle B values: others                1821     3.780     3.688
Long range B values: refined atoms             3095     4.992    29.158
Long range B values: others                    3096     4.992    29.168
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0662, B  =   -0.0224
Partial structure    1: scale =     0.4287, B  =   49.9328
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.86 B12 =  -0.13 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.029    2583  99.96   650.7   672.5  0.17  0.14     139   647.2   651.9  0.20  0.17
 0.087    4397  99.98   538.3   507.1  0.16  0.15     229   535.5   500.3  0.19  0.18
 0.145    5538  99.62   296.0   288.8  0.16  0.15     295   304.5   298.9  0.20  0.18
 0.203    6443  99.04   197.5   190.8  0.15  0.14     358   204.3   195.9  0.18  0.16
 0.261    7234  98.42   125.2   122.3  0.17  0.15     367   123.4   119.9  0.22  0.20
 0.319    7869  97.69    74.1    75.0  0.21  0.18     435    75.5    76.6  0.24  0.21
 0.377    8504  97.03    48.0    49.9  0.28  0.27     412    47.7    50.2  0.31  0.30
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0291   1807   0.922    777   0.847   2584   0.899  0.932  0.9653  0.9710  0.9147  0.9391
  0.0871   3600   0.912    797   0.834   4397   0.898  1.027  0.9618  0.9716  0.9104  0.9505
  0.1450   4764   0.894    774   0.805   5538   0.882  0.988  0.9578  0.9637  0.9129  0.9413
  0.2029   5694   0.900    749   0.800   6443   0.888  1.009  0.9602  0.9669  0.9149  0.9498
  0.2609   6505   0.860    729   0.759   7234   0.850  0.982  0.9394  0.9504  0.8952  0.9323
  0.3188   7150   0.812    719   0.701   7869   0.802  0.913  0.9103  0.9175  0.8565  0.8951
  0.3767   7809   0.697    710   0.649   8519   0.693  0.776  0.8233  0.8323  0.7641  0.8124
 $$
Resolution limits                    =     79.981     1.570
Number of used reflections           =      42584
Percentage observed                  =    98.5033
Percentage of free reflections       =     4.9888
Overall R factor                     =     0.1696
Free R factor                        =     0.1998
Average Fourier shell correlation    =     0.9283
AverageFree Fourier shell correlation=     0.9219
Overall weighted R factor            =     0.1495
Free weighted R factor               =     0.1795
Overall weighted R2 factor           =     0.1412
Free weighted R2 factor              =     0.1886
Average correlation coefficient      =     0.9076
Overall correlation coefficient      =     0.9724
Free correlation coefficient         =     0.9593
Cruickshanks DPI for coordinate error=     0.0816
DPI based on free R factor           =     0.0825
Overall figure of merit              =     0.8274
ML based su of positional parameters =     0.0637
ML based su of thermal parameters    =     1.8846
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02
 fvalues    210327.83       10347.346       1361623.6       1361654.3    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  79.87 id.= 100.60 dev= 20.722 sig.=  1.500

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

 WRITTEN OUTPUT MTZ FILE 
 Logical Name: HKLOUT   Filename: TL_step0-01A_R00_1-57A.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     1.720     1.643
Bond angles  : others                          4936     1.589     1.576
Torsion angles, period  1. refined              316     6.119     5.000
Torsion angles, period  2. refined              132    29.784    23.258
Torsion angles, period  3. refined              350    13.338    15.000
Torsion angles, period  4. refined               10    15.867    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                   572     0.241     0.200
VDW repulsions.others                          2114     0.189     0.200
VDW; torsion: refined_atoms                    1299     0.179     0.200
VDW; torsion.others                            1032     0.088     0.200
HBOND: refined_atoms                            237     0.175     0.200
HBOND.others                                      1     0.097     0.200
Metal-ion: refined_atoms                         17     0.071     0.200
VDW repulsions: symmetry: refined_atoms          17     0.292     0.200
VDW repulsions: symmetry: others                 48     0.235     0.200
HBOND: symmetry: refined_atoms                   20     0.285     0.200
M. chain bond B values: refined atoms          1270     1.783     2.293
M. chain bond B values: others                 1269     1.783     2.292
M. chain angle B values: refined atoms         1584     2.251     3.439
M. chain angle B values: others                1585     2.250     3.440
S. chain bond B values: refined atoms          1231     2.735     2.518
S. chain bond B values: others                 1231     2.735     2.519
S. chain angle B values: refined atoms         1821     3.782     3.687
S. chain angle B values: others                1821     3.781     3.688
Long range B values: refined atoms             3094     4.992    29.157
Long range B values: others                    3095     4.992    29.166
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0662, B  =   -0.0227
Partial structure    1: scale =     0.4287, B  =   50.0022
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.86 B12 =  -0.13 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.029    2583  99.96   650.6   672.5  0.17  0.14     139   647.1   651.9  0.20  0.17
 0.087    4397  99.98   538.3   507.1  0.16  0.15     229   535.5   500.3  0.19  0.18
 0.145    5538  99.62   296.0   288.8  0.16  0.15     295   304.4   298.9  0.20  0.18
 0.203    6443  99.04   197.5   190.8  0.15  0.14     358   204.3   195.9  0.18  0.16
 0.261    7234  98.42   125.2   122.3  0.17  0.15     367   123.4   119.9  0.22  0.20
 0.319    7869  97.69    74.0    74.9  0.21  0.18     435    75.5    76.6  0.24  0.21
 0.377    8504  97.03    48.0    49.9  0.28  0.27     412    47.7    50.2  0.31  0.30
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0291   1807   0.922    777   0.847   2584   0.899  0.932  0.9653  0.9710  0.9148  0.9391
  0.0871   3600   0.912    797   0.834   4397   0.898  1.027  0.9618  0.9716  0.9104  0.9505
  0.1450   4764   0.894    774   0.805   5538   0.882  0.988  0.9578  0.9637  0.9129  0.9413
  0.2029   5694   0.900    749   0.800   6443   0.888  1.009  0.9601  0.9668  0.9149  0.9498
  0.2609   6505   0.860    729   0.759   7234   0.849  0.982  0.9394  0.9504  0.8952  0.9323
  0.3188   7150   0.812    719   0.700   7869   0.802  0.913  0.9102  0.9175  0.8564  0.8951
  0.3767   7809   0.697    710   0.649   8519   0.693  0.776  0.8232  0.8323  0.7640  0.8125
 $$
Resolution limits                    =     79.981     1.570
Number of used reflections           =      42584
Percentage observed                  =    98.5033
Percentage of free reflections       =     4.9888
Overall R factor                     =     0.1696
Free R factor                        =     0.1998
Average Fourier shell correlation    =     0.9283
AverageFree Fourier shell correlation=     0.9219
Overall weighted R factor            =     0.1495
Free weighted R factor               =     0.1795
Overall weighted R2 factor           =     0.1412
Free weighted R2 factor              =     0.1886
Average correlation coefficient      =     0.9076
Overall correlation coefficient      =     0.9724
Free correlation coefficient         =     0.9593
Cruickshanks DPI for coordinate error=     0.0816
DPI based on free R factor           =     0.0825
Overall figure of merit              =     0.8273
ML based su of positional parameters =     0.0637
ML based su of thermal parameters    =     1.8846
-----------------------------------------------------------------------------
  Time in seconds: CPU =        44.30
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1696   0.1998   0.826      210413.   11355.2   0.0119  0.868   1.723  1.054   0.085
       1   0.1697   0.1997   0.828      210312.   11352.4   0.0118  0.857   1.711  1.046   0.085
       2   0.1696   0.1997   0.827      210320.   11353.3   0.0119  0.866   1.718  1.051   0.085
       3   0.1696   0.1997   0.827      210326.   11353.6   0.0119  0.866   1.718  1.051   0.085
       4   0.1696   0.1997   0.827      210328.   11353.8   0.0119  0.867   1.719  1.052   0.085
       5   0.1696   0.1997   0.827      210332.   11353.9   0.0119  0.867   1.719  1.052   0.085
       6   0.1696   0.1997   0.827      210329.   11353.9   0.0119  0.867   1.720  1.052   0.085
       7   0.1696   0.1998   0.828      210321.   11353.8   0.0119  0.867   1.720  1.052   0.085
       8   0.1696   0.1998   0.827      210330.   11354.2   0.0119  0.867   1.720  1.052   0.085
       9   0.1696   0.1998   0.827      210328.   11354.3   0.0119  0.867   1.720  1.052   0.085
      10   0.1696   0.1998   0.827      210329.   11354.5   0.0119  0.867   1.720  1.052   0.085
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1696   0.1696
             R free    0.1998   0.1998
     Rms BondLength    0.0119   0.0119
      Rms BondAngle    1.7233   1.7203
     Rms ChirVolume    0.0847   0.0847
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      82.5s System:    0.3s Elapsed:     1:23