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 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
 ###############################################################
 User: maly  Run date: 27/ 5/2020 Run time: 02:37:43 


 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 1.35     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_1-36A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-35A.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_1-35A.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       0.0784
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.3500
  Estimated number of reflections :     105535
  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  1.3500

  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_1-36A.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=   2.599 ideal_dist=   2.320
            ch:AAA  res:  57  ASP              at:OD2 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.415 ideal_dist=   2.320
            ch:AAA  res:  59  ASP              at:OD1 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.330 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=   2.368 ideal_dist=   2.320
            ch:AAA  res: 138  ASP              at:OD2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.003 ideal_dist=   2.058
            ch:AAA  res: 142  HIS              at:NE2 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   2.028 ideal_dist=   2.058
            ch:AAA  res: 146  HIS              at:NE2 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   1.916 ideal_dist=   2.055
            ch:AAA  res: 166  GLU              at:OE1 .->ch:AaA  res: 401  ZN               at:ZN  .
  INFO:     link is found (not be used) dist=   2.440 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.595 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.764 ideal_dist=   2.320
            ch:AAA  res: 183  ASN              at:O   .->ch:AcA  res: 502  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.428 ideal_dist=   2.320
            ch:AAA  res: 185  ASP              at:OD1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.402 ideal_dist=   2.320
            ch:AAA  res: 187  GLU              at:O   .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.614 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=   2.423 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=   2.649 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=   2.348 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=   2.477 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=   2.374 ideal_dist=   2.320
            ch:AAA  res: 194  THR              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.277 ideal_dist=   2.320
            ch:AAA  res: 197  ILE              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.320 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       3496
Number of   all  reflections      70942
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          70942

   Current auto weighting coefficient =    5.8746667    

 mode : HKRF


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



     CGMAT cycle number =      1

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.57 id.= 100.60 dev= 20.026 sig.=  1.500

    ****                              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.= 0.998 id.= 2.400 dev= -1.40 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        :   240  240  324
 Maximuum H,K,L                 :    69   69   95
 Minimum acceptable grid spacing:   151  151  209
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    69   69   95
 Minimum acceptable grid spacing:   151  151  209
 Weight matrix   0.29038522    
 Actual weight    5.8746667      is applied to the X-ray term
Norm of X_ray positional gradient                40.0
Norm of Geom. positional gradient                86.3
Norm of X_ray B-factor gradient                  61.6
Norm of Geom. B-factor gradient                  56.7
Product of X_ray and Geom posit. gradients     -0.250E+08
 Cosine of angle between them                      -0.488
Product of X_ray and Geom B-fact gradients     -0.156E+08
 Cosine of angle between them                      -0.904


Residuals: XRAY=     0.1555E+07 GEOM=     0.1755E+05 TOTAL=     0.1572E+07
 function value    1572261.3    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.038     0.017
Bond angles  : refined atoms                   3405     1.687     1.643
Bond angles  : others                          4936     2.464     1.576
Torsion angles, period  1. refined              316     6.102     5.000
Torsion angles, period  2. refined              132    29.840    23.258
Torsion angles, period  3. refined              350    13.237    15.000
Torsion angles, period  4. refined               10    15.598    15.000
Chiral centres: refined atoms                   326     0.082     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.013     0.020
VDW repulsions: refined_atoms                   576     0.240     0.200
VDW repulsions.others                          2076     0.221     0.200
VDW; torsion: refined_atoms                    1302     0.179     0.200
VDW; torsion.others                            1000     0.076     0.200
HBOND: refined_atoms                            232     0.178     0.200
HBOND.others                                      1     0.115     0.200
Metal-ion: refined_atoms                         16     0.076     0.200
VDW repulsions: symmetry: refined_atoms          17     0.298     0.200
VDW repulsions: symmetry: others                 44     0.260     0.200
HBOND: symmetry: refined_atoms                   20     0.284     0.200
M. chain bond B values: refined atoms          1270     1.759     2.360
M. chain bond B values: others                 1269     1.758     2.359
M. chain angle B values: refined atoms         1584     2.222     3.541
M. chain angle B values: others                1585     2.222     3.541
S. chain bond B values: refined atoms          1231     2.695     2.581
S. chain bond B values: others                 1231     2.694     2.582
S. chain angle B values: refined atoms         1821     3.719     3.784
S. chain angle B values: others                1821     3.718     3.786
Long range B values: refined atoms             3094     4.931    29.971
Long range B values: others                    3095     4.931    29.981
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0889, B  =   -0.0773
Partial structure    1: scale =     0.4304, B  =   52.3079
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.039    3969  99.98   639.7   653.2  0.16  0.14     215   626.3   615.7  0.20  0.18
 0.118    6810  99.82   382.6   362.4  0.17  0.16     359   385.2   371.4  0.19  0.18
 0.196    8585  99.13   201.9   193.7  0.16  0.14     463   209.3   198.5  0.18  0.17
 0.274    9988  98.23   108.9   104.5  0.18  0.16     524   108.2   104.0  0.22  0.20
 0.353   11171  97.34    56.1    55.5  0.24  0.22     560    58.1    57.3  0.26  0.24
 0.431   10666  84.40    32.4    34.2  0.37  0.37     544    31.9    33.7  0.38  0.38
 0.510    6511  47.60    21.5    20.8  0.48  0.48     338    21.1    20.5  0.50  0.50
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0393   2920   0.916   1050   0.839   3970   0.895  0.948  0.9625  0.9697  0.9092  0.9370
  0.1177   5738   0.894   1072   0.808   6810   0.880  1.007  0.9579  0.9646  0.9203  0.9458
  0.1961   7569   0.895   1016   0.797   8585   0.883  1.016  0.9586  0.9652  0.9131  0.9486
  0.2744   9003   0.848    985   0.748   9988   0.838  0.989  0.9360  0.9452  0.8969  0.9294
  0.3528  10205   0.764    966   0.685  11171   0.757  0.882  0.8863  0.8847  0.8388  0.8621
  0.4312   9913   0.543    753   0.519  10666   0.541  0.555  0.6528  0.6708  0.5988  0.6625
  0.5095   6161   0.241    364   0.219   6525   0.240  0.290  0.3546  0.3769 -0.0780 -0.0112
 $$
Resolution limits                    =     79.981     1.350
Number of used reflections           =      57715
Percentage observed                  =    85.5896
Percentage of free reflections       =     4.9474
Overall R factor                     =     0.1829
Free R factor                        =     0.2100
Average Fourier shell correlation    =     0.8255
AverageFree Fourier shell correlation=     0.8178
Overall weighted R factor            =     0.1586
Free weighted R factor               =     0.1864
Overall weighted R2 factor           =     0.1494
Free weighted R2 factor              =     0.1900
Average correlation coefficient      =     0.7662
Overall correlation coefficient      =     0.9738
Free correlation coefficient         =     0.9638
Cruickshanks DPI for coordinate error=     0.0651
DPI based on free R factor           =     0.0671
Overall figure of merit              =     0.7157
ML based su of positional parameters =     0.0675
ML based su of thermal parameters    =     1.9278
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    264647.25       17546.854       1572261.3      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.28703699    
 Actual weight    5.8746667      is applied to the X-ray term


 function value    1565063.3    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0882, B  =   -0.0167
Partial structure    1: scale =     0.4418, B  =   54.1272
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1829
Free R factor                        =     0.2101
Average Fourier shell correlation    =     0.8186
AverageFree Fourier shell correlation=     0.8112
Average correlation coefficient      =     0.7670
Overall figure of merit              =     0.7085
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    264706.38       10001.490       1565063.3       1572261.3    


     CGMAT cycle number =      3

 Weight matrix   0.27551728    
 Actual weight    5.8746667      is applied to the X-ray term


 function value    1565987.4    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0878, B  =   -0.0342
Partial structure    1: scale =     0.4428, B  =   54.2431
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1826
Free R factor                        =     0.2102
Average Fourier shell correlation    =     0.8104
AverageFree Fourier shell correlation=     0.8030
Average correlation coefficient      =     0.7668
Overall figure of merit              =     0.6930
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02


 fvalues    264796.28       9962.3164       1566034.1       1565063.3    

 fvalues    264796.28       9962.3164       1566074.8       1565552.3    
 fvalues    264796.28       9962.3164       1566074.8       1565552.3    


     CGMAT cycle number =      4

 Weight matrix   0.27508479    
 Actual weight    5.8746667      is applied to the X-ray term


 function value    1566087.0    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0875, B  =   -0.0269
Partial structure    1: scale =     0.4428, B  =   54.2410
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1826
Free R factor                        =     0.2102
Average Fourier shell correlation    =     0.8105
AverageFree Fourier shell correlation=     0.8032
Average correlation coefficient      =     0.7668
Overall figure of merit              =     0.6932
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02


 fvalues    264816.47       9956.8594       1566063.4       1565552.3    

 fvalues    264816.47       9956.8594       1566104.5       1565665.4    
 fvalues    264816.47       9956.8594       1566104.5       1565665.4    


     CGMAT cycle number =      5

 Weight matrix   0.27566019    
 Actual weight    5.8746667      is applied to the X-ray term


 function value    1566078.3    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0874, B  =   -0.0365
Partial structure    1: scale =     0.4428, B  =   54.3325
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1826
Free R factor                        =     0.2102
Average Fourier shell correlation    =     0.8107
AverageFree Fourier shell correlation=     0.8034
Average correlation coefficient      =     0.7667
Overall figure of merit              =     0.6935
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03


 fvalues    264818.53       9954.0996       1566173.3       1565665.4    

 fvalues    264818.53       9954.0996       1566121.6       1565674.8    
 fvalues    264818.53       9954.0996       1566121.6       1565674.8    


     CGMAT cycle number =      6

 Weight matrix   0.27575085    
 Actual weight    5.8746667      is applied to the X-ray term


 function value    1566091.3    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0873, B  =   -0.0388
Partial structure    1: scale =     0.4428, B  =   54.3760
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1826
Free R factor                        =     0.2102
Average Fourier shell correlation    =     0.8108
AverageFree Fourier shell correlation=     0.8034
Average correlation coefficient      =     0.7667
Overall figure of merit              =     0.6935
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03

 fvalues    264810.75       9952.9785       1565627.9       1565674.8    


     CGMAT cycle number =      7

 Weight matrix   0.27521002    
 Actual weight    5.8746667      is applied to the X-ray term


 function value    1566133.9    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0873, B  =   -0.0300
Partial structure    1: scale =     0.4429, B  =   54.3600
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1826
Free R factor                        =     0.2102
Average Fourier shell correlation    =     0.8106
AverageFree Fourier shell correlation=     0.8033
Average correlation coefficient      =     0.7667
Overall figure of merit              =     0.6933
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05


 fvalues    264813.78       9950.1699       1566041.8       1565627.9    

 fvalues    264813.78       9950.1699       1566100.0       1565642.9    
 fvalues    264813.78       9950.1699       1566100.0       1565642.9    


     CGMAT cycle number =      8

 Weight matrix   0.27521199    
 Actual weight    5.8746667      is applied to the X-ray term


 function value    1566111.9    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0874, B  =   -0.0288
Partial structure    1: scale =     0.4429, B  =   54.2607
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1826
Free R factor                        =     0.2102
Average Fourier shell correlation    =     0.8106
AverageFree Fourier shell correlation=     0.8033
Average correlation coefficient      =     0.7667
Overall figure of merit              =     0.6933
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02

 fvalues    264809.44       9948.5732       1565615.8       1565642.9    


     CGMAT cycle number =      9

 Weight matrix   0.27530023    
 Actual weight    5.8746667      is applied to the X-ray term


 function value    1566112.4    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0874, B  =   -0.0303
Partial structure    1: scale =     0.4430, B  =   54.2221
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1826
Free R factor                        =     0.2102
Average Fourier shell correlation    =     0.8106
AverageFree Fourier shell correlation=     0.8033
Average correlation coefficient      =     0.7667
Overall figure of merit              =     0.6934
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02


 fvalues    264812.47       9948.0469       1566125.1       1565615.8    

 fvalues    264812.47       9948.0469       1566129.4       1565633.0    
 fvalues    264812.47       9948.0469       1566129.4       1565633.0    


     CGMAT cycle number =     10

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.51 id.= 100.60 dev= 20.081 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    69   69   95
 Minimum acceptable grid spacing:   151  151  209
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    69   69   95
 Minimum acceptable grid spacing:   151  151  209
 Weight matrix   0.27551737    
 Actual weight    5.8746667      is applied to the X-ray term
Norm of X_ray positional gradient                39.8
Norm of Geom. positional gradient                39.9
Norm of X_ray B-factor gradient                  58.1
Norm of Geom. B-factor gradient                  58.5
Product of X_ray and Geom posit. gradients     -0.236E+08
 Cosine of angle between them                      -0.999
Product of X_ray and Geom B-fact gradients     -0.166E+08
 Cosine of angle between them                      -0.988


Residuals: XRAY=     0.1556E+07 GEOM=      9948.     TOTAL=     0.1566E+07
 function value    1566100.8    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.679     1.643
Bond angles  : others                          4936     1.580     1.576
Torsion angles, period  1. refined              316     6.105     5.000
Torsion angles, period  2. refined              132    29.823    23.258
Torsion angles, period  3. refined              350    13.235    15.000
Torsion angles, period  4. refined               10    15.461    15.000
Chiral centres: refined atoms                   326     0.082     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   576     0.239     0.200
VDW repulsions.others                          2102     0.195     0.200
VDW; torsion: refined_atoms                    1300     0.179     0.200
VDW; torsion.others                             975     0.089     0.200
HBOND: refined_atoms                            233     0.177     0.200
HBOND.others                                      1     0.120     0.200
Metal-ion: refined_atoms                         16     0.076     0.200
VDW repulsions: symmetry: refined_atoms          17     0.295     0.200
VDW repulsions: symmetry: others                 44     0.249     0.200
HBOND: symmetry: refined_atoms                   20     0.283     0.200
M. chain bond B values: refined atoms          1270     1.754     2.356
M. chain bond B values: others                 1269     1.753     2.356
M. chain angle B values: refined atoms         1584     2.217     3.535
M. chain angle B values: others                1585     2.217     3.536
S. chain bond B values: refined atoms          1231     2.686     2.578
S. chain bond B values: others                 1231     2.685     2.579
S. chain angle B values: refined atoms         1821     3.717     3.779
S. chain angle B values: others                1821     3.716     3.781
Long range B values: refined atoms             3093     4.912    29.929
Long range B values: others                    3094     4.912    29.939
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0874, B  =   -0.0338
Partial structure    1: scale =     0.4430, B  =   54.2128
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.039    3969  99.98   640.6   653.6  0.16  0.15     215   627.1   613.4  0.20  0.18
 0.118    6810  99.82   383.1   362.7  0.17  0.16     359   385.7   371.8  0.19  0.18
 0.196    8585  99.13   202.1   193.9  0.16  0.14     463   209.6   198.7  0.18  0.17
 0.274    9988  98.23   109.0   104.7  0.18  0.16     524   108.3   104.2  0.22  0.20
 0.353   11171  97.34    56.1    55.6  0.24  0.22     560    58.2    57.3  0.26  0.24
 0.431   10666  84.40    32.4    34.1  0.37  0.37     544    31.9    33.7  0.38  0.38
 0.510    6511  47.60    21.5    20.8  0.47  0.48     338    21.1    20.5  0.50  0.50
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0393   2920   0.924   1050   0.848   3970   0.904  0.948  0.9641  0.9713  0.9069  0.9368
  0.1177   5738   0.896   1072   0.811   6810   0.883  1.007  0.9586  0.9652  0.9207  0.9455
  0.1961   7569   0.897   1016   0.801   8585   0.886  1.016  0.9592  0.9657  0.9136  0.9486
  0.2744   9003   0.849    985   0.749   9988   0.839  0.989  0.9364  0.9457  0.8971  0.9298
  0.3528  10205   0.759    966   0.678  11171   0.752  0.881  0.8839  0.8824  0.8391  0.8629
  0.4312   9913   0.423    753   0.410  10666   0.422  0.460  0.5801  0.5978  0.6005  0.6639
  0.5095   6161   0.236    364   0.215   6525   0.234  0.283  0.3437  0.3667 -0.0783 -0.0107
 $$
Resolution limits                    =     79.981     1.350
Number of used reflections           =      57715
Percentage observed                  =    85.5896
Percentage of free reflections       =     4.9474
Overall R factor                     =     0.1826
Free R factor                        =     0.2102
Average Fourier shell correlation    =     0.8107
AverageFree Fourier shell correlation=     0.8034
Overall weighted R factor            =     0.1587
Free weighted R factor               =     0.1867
Overall weighted R2 factor           =     0.1542
Free weighted R2 factor              =     0.1905
Average correlation coefficient      =     0.7667
Overall correlation coefficient      =     0.9738
Free correlation coefficient         =     0.9634
Cruickshanks DPI for coordinate error=     0.0650
DPI based on free R factor           =     0.0672
Overall figure of merit              =     0.6934
ML based su of positional parameters =     0.0692
ML based su of thermal parameters    =     2.0052
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02

 fvalues    264809.53       9947.7773       1565615.5       1565633.0    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.51 id.= 100.60 dev= 20.081 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_1-35A.mtz 




-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.679     1.643
Bond angles  : others                          4936     1.580     1.576
Torsion angles, period  1. refined              316     6.105     5.000
Torsion angles, period  2. refined              132    29.823    23.258
Torsion angles, period  3. refined              350    13.235    15.000
Torsion angles, period  4. refined               10    15.461    15.000
Chiral centres: refined atoms                   326     0.082     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   576     0.239     0.200
VDW repulsions.others                          2102     0.195     0.200
VDW; torsion: refined_atoms                    1300     0.179     0.200
VDW; torsion.others                             975     0.089     0.200
HBOND: refined_atoms                            233     0.177     0.200
HBOND.others                                      1     0.120     0.200
Metal-ion: refined_atoms                         16     0.076     0.200
VDW repulsions: symmetry: refined_atoms          17     0.295     0.200
VDW repulsions: symmetry: others                 44     0.249     0.200
HBOND: symmetry: refined_atoms                   20     0.283     0.200
M. chain bond B values: refined atoms          1270     1.754     2.356
M. chain bond B values: others                 1269     1.753     2.356
M. chain angle B values: refined atoms         1584     2.217     3.535
M. chain angle B values: others                1585     2.217     3.536
S. chain bond B values: refined atoms          1231     2.686     2.578
S. chain bond B values: others                 1231     2.685     2.579
S. chain angle B values: refined atoms         1821     3.717     3.779
S. chain angle B values: others                1821     3.716     3.781
Long range B values: refined atoms             3093     4.912    29.929
Long range B values: others                    3094     4.912    29.939
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0873, B  =   -0.0299
Partial structure    1: scale =     0.4429, B  =   54.2008
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.81 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.039    3969  99.98   640.6   653.5  0.16  0.15     215   627.2   613.4  0.20  0.18
 0.118    6810  99.82   383.1   362.6  0.17  0.16     359   385.7   371.8  0.19  0.18
 0.196    8585  99.13   202.1   193.9  0.16  0.14     463   209.6   198.7  0.18  0.17
 0.274    9988  98.23   109.0   104.7  0.18  0.16     524   108.3   104.2  0.22  0.20
 0.353   11171  97.34    56.1    55.5  0.24  0.22     560    58.2    57.3  0.26  0.24
 0.431   10666  84.40    32.4    34.1  0.37  0.37     544    31.9    33.7  0.38  0.38
 0.510    6511  47.60    21.5    20.8  0.47  0.48     338    21.1    20.5  0.50  0.50
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0393   2920   0.924   1050   0.848   3970   0.904  0.948  0.9641  0.9713  0.9069  0.9368
  0.1177   5738   0.896   1072   0.811   6810   0.882  1.007  0.9586  0.9652  0.9207  0.9455
  0.1961   7569   0.897   1016   0.801   8585   0.886  1.016  0.9592  0.9656  0.9136  0.9486
  0.2744   9003   0.849    985   0.749   9988   0.839  0.989  0.9364  0.9457  0.8971  0.9299
  0.3528  10205   0.759    966   0.678  11171   0.752  0.881  0.8839  0.8823  0.8391  0.8629
  0.4312   9913   0.422    753   0.410  10666   0.421  0.460  0.5800  0.5977  0.6005  0.6639
  0.5095   6161   0.235    364   0.215   6525   0.234  0.283  0.3434  0.3664 -0.0783 -0.0107
 $$
Resolution limits                    =     79.981     1.350
Number of used reflections           =      57715
Percentage observed                  =    85.5896
Percentage of free reflections       =     4.9474
Overall R factor                     =     0.1826
Free R factor                        =     0.2102
Average Fourier shell correlation    =     0.8106
AverageFree Fourier shell correlation=     0.8033
Overall weighted R factor            =     0.1587
Free weighted R factor               =     0.1867
Overall weighted R2 factor           =     0.1542
Free weighted R2 factor              =     0.1905
Average correlation coefficient      =     0.7667
Overall correlation coefficient      =     0.9738
Free correlation coefficient         =     0.9634
Cruickshanks DPI for coordinate error=     0.0650
DPI based on free R factor           =     0.0672
Overall figure of merit              =     0.6933
ML based su of positional parameters =     0.0692
ML based su of thermal parameters    =     2.0052
-----------------------------------------------------------------------------
  Time in seconds: CPU =        86.03
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1829   0.2100   0.716      264647.   14086.2   0.0113  0.825   1.687  1.031   0.082
       1   0.1829   0.2101   0.709      264706.   14090.7   0.0111  0.808   1.671  1.021   0.083
       2   0.1826   0.2102   0.693      264870.   14098.6   0.0112  0.821   1.679  1.026   0.083
       3   0.1826   0.2102   0.693      264888.   14099.4   0.0112  0.821   1.679  1.027   0.082
       4   0.1826   0.2102   0.693      264887.   14099.7   0.0112  0.821   1.679  1.027   0.082
       5   0.1826   0.2102   0.694      264890.   14099.8   0.0112  0.821   1.679  1.027   0.082
       6   0.1826   0.2102   0.693      264897.   14100.1   0.0112  0.821   1.679  1.027   0.082
       7   0.1826   0.2102   0.693      264894.   14099.9   0.0112  0.821   1.679  1.027   0.082
       8   0.1826   0.2102   0.693      264894.   14099.9   0.0112  0.821   1.679  1.027   0.082
       9   0.1826   0.2102   0.693      264892.   14099.9   0.0112  0.821   1.679  1.027   0.082
      10   0.1826   0.2102   0.693      264897.   14100.0   0.0112  0.821   1.679  1.027   0.082
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1829   0.1826
             R free    0.2100   0.2102
     Rms BondLength    0.0113   0.0112
      Rms BondAngle    1.6874   1.6795
     Rms ChirVolume    0.0825   0.0825
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:     124.4s System:    0.5s Elapsed:     2:05