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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: 23:25:27 


 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 1.41     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_1-42A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-41A.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_1-41A.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       0.0719
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.4100
  Estimated number of reflections :      92492
  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  1.4100

  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_1-42A.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=   2.342 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=   2.412 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=   2.334 ideal_dist=   2.320
            ch:AAA  res:  61  GLN              at:O   .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.370 ideal_dist=   2.320
            ch:AAA  res: 138  ASP              at:OD2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.002 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=   2.442 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.592 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.771 ideal_dist=   2.320
            ch:AAA  res: 183  ASN              at:O   .->ch:AcA  res: 502  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.425 ideal_dist=   2.320
            ch:AAA  res: 185  ASP              at:OD1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.404 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=   2.611 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=   2.648 ideal_dist=   2.320
            ch:AAA  res: 190  GLU              at:OE2 .->ch:AcA  res: 502  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.346 ideal_dist=   2.320
            ch:AAA  res: 193  TYR              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.471 ideal_dist=   2.320
            ch:AAA  res: 194  THR              at:OG1 .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.372 ideal_dist=   2.320
            ch:AAA  res: 194  THR              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.280 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=   2.319 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       3071
Number of   all  reflections      62429
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          62429

   Current auto weighting coefficient =    6.0246449    

 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.=  80.26 id.= 100.60 dev= 20.339 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                 :    66   66   91
 Minimum acceptable grid spacing:   146  146  202
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    66   66   91
 Minimum acceptable grid spacing:   146  146  202
 Weight matrix   0.30342069    
 Actual weight    6.0246449      is applied to the X-ray term
Norm of X_ray positional gradient                40.8
Norm of Geom. positional gradient                86.6
Norm of X_ray B-factor gradient                  62.1
Norm of Geom. B-factor gradient                  57.4
Product of X_ray and Geom posit. gradients     -0.261E+08
 Cosine of angle between them                      -0.498
Product of X_ray and Geom B-fact gradients     -0.160E+08
 Cosine of angle between them                      -0.909


Residuals: XRAY=     0.1522E+07 GEOM=     0.1764E+05 TOTAL=     0.1539E+07
 function value    1539392.9    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.038     0.017
Bond angles  : refined atoms                   3405     1.694     1.643
Bond angles  : others                          4936     2.465     1.576
Torsion angles, period  1. refined              316     6.109     5.000
Torsion angles, period  2. refined              132    29.834    23.258
Torsion angles, period  3. refined              350    13.270    15.000
Torsion angles, period  4. refined               10    15.649    15.000
Chiral centres: refined atoms                   326     0.083     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.014     0.020
VDW repulsions: refined_atoms                   577     0.239     0.200
VDW repulsions.others                          2072     0.221     0.200
VDW; torsion: refined_atoms                    1299     0.179     0.200
VDW; torsion.others                            1002     0.077     0.200
HBOND: refined_atoms                            235     0.176     0.200
HBOND.others                                      1     0.113     0.200
Metal-ion: refined_atoms                         16     0.076     0.200
VDW repulsions: symmetry: refined_atoms          17     0.296     0.200
VDW repulsions: symmetry: others                 46     0.254     0.200
HBOND: symmetry: refined_atoms                   20     0.283     0.200
M. chain bond B values: refined atoms          1270     1.768     2.355
M. chain bond B values: others                 1269     1.767     2.354
M. chain angle B values: refined atoms         1584     2.232     3.533
M. chain angle B values: others                1585     2.232     3.533
S. chain bond B values: refined atoms          1231     2.716     2.577
S. chain bond B values: others                 1231     2.715     2.578
S. chain angle B values: refined atoms         1821     3.745     3.778
S. chain angle B values: others                1821     3.744     3.779
Long range B values: refined atoms             3096     4.952    29.912
Long range B values: others                    3097     4.952    29.922
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0893, B  =   -0.0095
Partial structure    1: scale =     0.4342, B  =   52.8282
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.036    3502  99.97   640.5   660.1  0.17  0.15     193   624.6   620.8  0.20  0.18
 0.108    6014  99.87   426.3   401.8  0.16  0.15     303   430.3   409.1  0.18  0.17
 0.180    7545  99.28   223.1   215.9  0.16  0.14     424   232.9   223.8  0.19  0.18
 0.252    8826  98.55   133.8   127.3  0.17  0.15     453   135.2   126.8  0.21  0.19
 0.323    9836  97.64    69.9    68.6  0.21  0.19     522    71.2    70.2  0.24  0.22
 0.395   10670  95.78    41.4    42.0  0.30  0.30     518    41.0    42.6  0.33  0.32
 0.467    7931  65.90    24.2    27.2  0.45  0.46     407    24.1    27.2  0.45  0.46
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0361   2542   0.913    961   0.838   3503   0.892  0.938  0.9613  0.9686  0.9102  0.9366
  0.1079   5022   0.906    992   0.816   6014   0.891  1.016  0.9608  0.9675  0.9185  0.9479
  0.1797   6611   0.894    934   0.799   7545   0.882  1.006  0.9575  0.9639  0.9171  0.9462
  0.2516   7920   0.867    906   0.763   8826   0.857  1.010  0.9444  0.9537  0.8990  0.9379
  0.3234   8943   0.808    893   0.705   9836   0.799  0.935  0.9063  0.9155  0.8552  0.8955
  0.3952   9809   0.633    861   0.602  10670   0.630  0.717  0.7797  0.7870  0.7342  0.7694
  0.4671   7464   0.323    475   0.315   7939   0.323  0.297  0.4854  0.4935  0.4580  0.4937
 $$
Resolution limits                    =     79.981     1.410
Number of used reflections           =      54331
Percentage observed                  =    91.5501
Percentage of free reflections       =     4.9360
Overall R factor                     =     0.1805
Free R factor                        =     0.2078
Average Fourier shell correlation    =     0.8507
AverageFree Fourier shell correlation=     0.8456
Overall weighted R factor            =     0.1574
Free weighted R factor               =     0.1852
Overall weighted R2 factor           =     0.1506
Free weighted R2 factor              =     0.1904
Average correlation coefficient      =     0.8345
Overall correlation coefficient      =     0.9733
Free correlation coefficient         =     0.9627
Cruickshanks DPI for coordinate error=     0.0682
DPI based on free R factor           =     0.0699
Overall figure of merit              =     0.7333
ML based su of positional parameters =     0.0668
ML based su of thermal parameters    =     1.9329
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    252588.14       17638.969       1539392.9      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.30226040    
 Actual weight    6.0246449      is applied to the X-ray term


 function value    1532293.6    

-------------------------------------------------------------------------------
             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  =   -0.0282
Partial structure    1: scale =     0.4417, B  =   54.2660
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1806
Free R factor                        =     0.2080
Average Fourier shell correlation    =     0.8481
AverageFree Fourier shell correlation=     0.8431
Average correlation coefficient      =     0.8349
Overall figure of merit              =     0.7285
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    252660.84       10101.712       1532293.6       1539392.9    


     CGMAT cycle number =      3

 Weight matrix   0.29876646    
 Actual weight    6.0246449      is applied to the X-ray term


 function value    1532888.5    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0877, B  =   -0.0352
Partial structure    1: scale =     0.4418, B  =   54.1907
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1804
Free R factor                        =     0.2081
Average Fourier shell correlation    =     0.8460
AverageFree Fourier shell correlation=     0.8411
Average correlation coefficient      =     0.8349
Overall figure of merit              =     0.7247
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02


 fvalues    252701.50       10078.139       1532918.9       1532293.6    

 fvalues    252701.50       10078.139       1532948.0       1532514.9    
 fvalues    252701.50       10078.139       1532948.0       1532514.9    


     CGMAT cycle number =      4

 Weight matrix   0.29951039    
 Actual weight    6.0246449      is applied to the X-ray term


 function value    1532932.5    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0872, B  =   -0.0420
Partial structure    1: scale =     0.4419, B  =   54.1244
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1803
Free R factor                        =     0.2081
Average Fourier shell correlation    =     0.8468
AverageFree Fourier shell correlation=     0.8420
Average correlation coefficient      =     0.8348
Overall figure of merit              =     0.7257
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02


 fvalues    252708.78       10074.158       1532927.5       1532514.9    

 fvalues    252708.78       10074.158       1532959.0       1532554.8    
 fvalues    252708.78       10074.158       1532959.0       1532554.8    


     CGMAT cycle number =      5

 Weight matrix   0.29868102    
 Actual weight    6.0246449      is applied to the X-ray term


 function value    1532996.8    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0871, B  =   -0.0224
Partial structure    1: scale =     0.4419, B  =   54.1514
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1803
Free R factor                        =     0.2081
Average Fourier shell correlation    =     0.8472
AverageFree Fourier shell correlation=     0.8423
Average correlation coefficient      =     0.8349
Overall figure of merit              =     0.7258
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03


 fvalues    252717.95       10072.381       1532997.0       1532554.8    

 fvalues    252717.95       10072.381       1533000.5       1532608.3    
 fvalues    252717.95       10072.381       1533000.5       1532608.3    


     CGMAT cycle number =      6

 Weight matrix   0.29891101    
 Actual weight    6.0246449      is applied to the X-ray term


 function value    1532956.4    

-------------------------------------------------------------------------------
             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 =     1.0872, B  =   -0.0410
Partial structure    1: scale =     0.4419, B  =   54.1852
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1803
Free R factor                        =     0.2081
Average Fourier shell correlation    =     0.8459
AverageFree Fourier shell correlation=     0.8410
Average correlation coefficient      =     0.8348
Overall figure of merit              =     0.7250
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03

 fvalues    252705.75       10071.111       1532533.5       1532608.3    


     CGMAT cycle number =      7

 Weight matrix   0.29844347    
 Actual weight    6.0246449      is applied to the X-ray term


 function value    1532988.5    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0871, B  =   -0.0347
Partial structure    1: scale =     0.4420, B  =   54.1946
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1803
Free R factor                        =     0.2081
Average Fourier shell correlation    =     0.8457
AverageFree Fourier shell correlation=     0.8407
Average correlation coefficient      =     0.8348
Overall figure of merit              =     0.7248
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05


 fvalues    252719.61       10068.679       1532895.6       1532533.5    

 fvalues    252719.61       10068.679       1532940.5       1532614.5    
 fvalues    252719.61       10068.679       1532940.5       1532614.5    


     CGMAT cycle number =      8

 Weight matrix   0.29939395    
 Actual weight    6.0246449      is applied to the X-ray term


 function value    1532950.6    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0871, B  =   -0.0341
Partial structure    1: scale =     0.4420, B  =   54.1961
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1803
Free R factor                        =     0.2081
Average Fourier shell correlation    =     0.8472
AverageFree Fourier shell correlation=     0.8423
Average correlation coefficient      =     0.8348
Overall figure of merit              =     0.7260
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02

 fvalues    252718.72       10067.202       1532607.8       1532614.5    


     CGMAT cycle number =      9

 Weight matrix   0.29808637    
 Actual weight    6.0246449      is applied to the X-ray term


 function value    1533003.8    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0871, B  =   -0.0376
Partial structure    1: scale =     0.4420, B  =   54.2137
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 B12 =  -0.13 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1803
Free R factor                        =     0.2081
Average Fourier shell correlation    =     0.8450
AverageFree Fourier shell correlation=     0.8400
Average correlation coefficient      =     0.8348
Overall figure of merit              =     0.7242
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02

 fvalues    252703.31       10066.821       1532514.6       1532607.8    


     CGMAT cycle number =     10

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.24 id.= 100.60 dev= 20.354 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                 :    66   66   91
 Minimum acceptable grid spacing:   146  146  202
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   240  240  324
 Maximuum H,K,L                 :    66   66   91
 Minimum acceptable grid spacing:   146  146  202
 Weight matrix   0.29761899    
 Actual weight    6.0246449      is applied to the X-ray term
Norm of X_ray positional gradient                40.8
Norm of Geom. positional gradient                40.9
Norm of X_ray B-factor gradient                  59.0
Norm of Geom. B-factor gradient                  59.2
Product of X_ray and Geom posit. gradients     -0.248E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.170E+08
 Cosine of angle between them                      -0.982


Residuals: XRAY=     0.1523E+07 GEOM=     0.1007E+05 TOTAL=     0.1533E+07
 function value    1533020.8    

-------------------------------------------------------------------------------
             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     1.692     1.643
Bond angles  : others                          4936     1.583     1.576
Torsion angles, period  1. refined              316     6.111     5.000
Torsion angles, period  2. refined              132    29.815    23.258
Torsion angles, period  3. refined              350    13.281    15.000
Torsion angles, period  4. refined               10    15.659    15.000
Chiral centres: refined atoms                   326     0.083     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   574     0.240     0.200
VDW repulsions.others                          2099     0.195     0.200
VDW; torsion: refined_atoms                    1303     0.179     0.200
VDW; torsion.others                             980     0.089     0.200
HBOND: refined_atoms                            234     0.177     0.200
HBOND.others                                      1     0.114     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     0.250     0.200
HBOND: symmetry: refined_atoms                   20     0.283     0.200
M. chain bond B values: refined atoms          1270     1.766     2.357
M. chain bond B values: others                 1269     1.765     2.356
M. chain angle B values: refined atoms         1584     2.230     3.536
M. chain angle B values: others                1585     2.230     3.537
S. chain bond B values: refined atoms          1231     2.711     2.579
S. chain bond B values: others                 1231     2.711     2.581
S. chain angle B values: refined atoms         1821     3.742     3.781
S. chain angle B values: others                1821     3.741     3.783
Long range B values: refined atoms             3095     4.930    29.933
Long range B values: others                    3096     4.930    29.942
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0872, B  =   -0.0398
Partial structure    1: scale =     0.4420, B  =   54.2198
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.036    3502  99.97   641.7   660.7  0.17  0.15     193   625.8   620.5  0.20  0.18
 0.108    6014  99.87   427.2   402.3  0.16  0.15     303   431.2   409.4  0.18  0.17
 0.180    7545  99.28   223.6   216.2  0.16  0.14     424   233.4   224.2  0.19  0.18
 0.252    8826  98.55   134.1   127.6  0.17  0.15     453   135.4   127.1  0.21  0.19
 0.323    9836  97.64    70.1    68.7  0.21  0.19     522    71.3    70.4  0.24  0.22
 0.395   10670  95.78    41.5    42.0  0.30  0.29     518    41.1    42.6  0.32  0.32
 0.467    7931  65.90    24.2    27.2  0.45  0.45     407    24.2    27.2  0.45  0.46
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0361   2542   0.921    961   0.846   3503   0.901  0.938  0.9629  0.9702  0.9088  0.9361
  0.1079   5022   0.908    992   0.820   6014   0.894  1.016  0.9616  0.9684  0.9183  0.9481
  0.1797   6611   0.895    934   0.801   7545   0.883  1.006  0.9577  0.9640  0.9173  0.9462
  0.2516   7920   0.869    906   0.766   8826   0.859  1.010  0.9452  0.9544  0.8995  0.9380
  0.3234   8943   0.803    893   0.698   9836   0.793  0.935  0.9051  0.9140  0.8552  0.8954
  0.3952   9809   0.593    861   0.568  10670   0.591  0.687  0.7642  0.7718  0.7347  0.7711
  0.4671   7464   0.306    475   0.297   7939   0.306  0.290  0.4570  0.4671  0.4584  0.4939
 $$
Resolution limits                    =     79.981     1.410
Number of used reflections           =      54331
Percentage observed                  =    91.5501
Percentage of free reflections       =     4.9360
Overall R factor                     =     0.1803
Free R factor                        =     0.2081
Average Fourier shell correlation    =     0.8439
AverageFree Fourier shell correlation=     0.8388
Overall weighted R factor            =     0.1574
Free weighted R factor               =     0.1855
Overall weighted R2 factor           =     0.1535
Free weighted R2 factor              =     0.1912
Average correlation coefficient      =     0.8348
Overall correlation coefficient      =     0.9733
Free correlation coefficient         =     0.9624
Cruickshanks DPI for coordinate error=     0.0681
DPI based on free R factor           =     0.0700
Overall figure of merit              =     0.7234
ML based su of positional parameters =     0.0674
ML based su of thermal parameters    =     1.9655
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02

 fvalues    252698.50       10066.277       1532485.0       1532514.6    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.24 id.= 100.60 dev= 20.353 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_1-41A.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     1.692     1.643
Bond angles  : others                          4936     1.583     1.576
Torsion angles, period  1. refined              316     6.111     5.000
Torsion angles, period  2. refined              132    29.815    23.258
Torsion angles, period  3. refined              350    13.282    15.000
Torsion angles, period  4. refined               10    15.659    15.000
Chiral centres: refined atoms                   326     0.083     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   574     0.240     0.200
VDW repulsions.others                          2099     0.195     0.200
VDW; torsion: refined_atoms                    1303     0.179     0.200
VDW; torsion.others                             980     0.089     0.200
HBOND: refined_atoms                            234     0.177     0.200
HBOND.others                                      1     0.114     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     0.250     0.200
HBOND: symmetry: refined_atoms                   20     0.283     0.200
M. chain bond B values: refined atoms          1270     1.766     2.357
M. chain bond B values: others                 1269     1.765     2.356
M. chain angle B values: refined atoms         1584     2.230     3.536
M. chain angle B values: others                1585     2.230     3.537
S. chain bond B values: refined atoms          1231     2.711     2.579
S. chain bond B values: others                 1231     2.710     2.581
S. chain angle B values: refined atoms         1821     3.742     3.781
S. chain angle B values: others                1821     3.741     3.783
Long range B values: refined atoms             3095     4.930    29.932
Long range B values: others                    3096     4.930    29.942
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0871, B  =   -0.0346
Partial structure    1: scale =     0.4420, B  =   54.2191
Overall anisotropic scale factors
   B11 =  -0.25 B22 =  -0.25 B33 =   0.82 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.036    3502  99.97   641.7   660.7  0.16  0.15     193   625.8   620.4  0.20  0.18
 0.108    6014  99.87   427.2   402.3  0.16  0.15     303   431.2   409.4  0.18  0.17
 0.180    7545  99.28   223.6   216.1  0.16  0.14     424   233.4   224.2  0.19  0.18
 0.252    8826  98.55   134.1   127.6  0.17  0.15     453   135.4   127.0  0.21  0.19
 0.323    9836  97.64    70.1    68.7  0.21  0.19     522    71.3    70.3  0.24  0.22
 0.395   10670  95.78    41.5    42.0  0.30  0.29     518    41.1    42.6  0.32  0.32
 0.467    7931  65.90    24.2    27.2  0.45  0.45     407    24.2    27.2  0.45  0.46
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0361   2542   0.921    961   0.846   3503   0.901  0.938  0.9629  0.9702  0.9088  0.9361
  0.1079   5022   0.908    992   0.820   6014   0.894  1.016  0.9616  0.9684  0.9183  0.9481
  0.1797   6611   0.895    934   0.801   7545   0.883  1.006  0.9577  0.9640  0.9173  0.9462
  0.2516   7920   0.869    906   0.766   8826   0.859  1.010  0.9452  0.9544  0.8995  0.9380
  0.3234   8943   0.802    893   0.698   9836   0.793  0.935  0.9050  0.9139  0.8552  0.8954
  0.3952   9809   0.592    861   0.567  10670   0.590  0.687  0.7641  0.7716  0.7347  0.7711
  0.4671   7464   0.322    475   0.315   7939   0.321  0.300  0.4773  0.4857  0.4585  0.4940
 $$
Resolution limits                    =     79.981     1.410
Number of used reflections           =      54331
Percentage observed                  =    91.5501
Percentage of free reflections       =     4.9360
Overall R factor                     =     0.1803
Free R factor                        =     0.2081
Average Fourier shell correlation    =     0.8466
AverageFree Fourier shell correlation=     0.8417
Overall weighted R factor            =     0.1575
Free weighted R factor               =     0.1855
Overall weighted R2 factor           =     0.1535
Free weighted R2 factor              =     0.1912
Average correlation coefficient      =     0.8348
Overall correlation coefficient      =     0.9733
Free correlation coefficient         =     0.9624
Cruickshanks DPI for coordinate error=     0.0681
DPI based on free R factor           =     0.0700
Overall figure of merit              =     0.7255
ML based su of positional parameters =     0.0674
ML based su of thermal parameters    =     1.9655
-----------------------------------------------------------------------------
  Time in seconds: CPU =        81.53
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1805   0.2078   0.733      252588.   13440.8   0.0115  0.835   1.694  1.036   0.083
       1   0.1806   0.2080   0.728      252661.   13446.1   0.0113  0.822   1.681  1.028   0.083
       2   0.1804   0.2081   0.725      252764.   13451.8   0.0115  0.836   1.691  1.034   0.083
       3   0.1803   0.2081   0.726      252771.   13452.5   0.0115  0.836   1.691  1.034   0.083
       4   0.1803   0.2081   0.726      252782.   13452.8   0.0115  0.836   1.691  1.034   0.083
       5   0.1803   0.2081   0.725      252776.   13452.8   0.0115  0.836   1.691  1.034   0.083
       6   0.1803   0.2081   0.725      252782.   13453.0   0.0115  0.836   1.692  1.034   0.083
       7   0.1803   0.2081   0.726      252776.   13452.7   0.0115  0.836   1.692  1.034   0.083
       8   0.1803   0.2081   0.724      252785.   13453.2   0.0115  0.836   1.692  1.034   0.083
       9   0.1803   0.2081   0.723      252787.   13453.5   0.0115  0.836   1.692  1.034   0.083
      10   0.1803   0.2081   0.726      252776.   13452.8   0.0115  0.836   1.692  1.034   0.083
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1805   0.1803
             R free    0.2078   0.2081
     Rms BondLength    0.0115   0.0115
      Rms BondAngle    1.6945   1.6916
     Rms ChirVolume    0.0828   0.0834
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:     120.1s System:    2.3s Elapsed:     2:03