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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: 14:28:50 


 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 1.67     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_1-68A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-67A.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_1-67A.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       0.0512
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.6700
  Estimated number of reflections :      56343
  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  1.6700

  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_1-68A.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=   2.350 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=   2.594 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=   2.428 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=   2.312 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=   2.369 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=   2.032 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=   1.929 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=   2.447 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=   2.565 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=   2.766 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=   2.406 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=   2.620 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=   2.419 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=   2.652 ideal_dist=   2.320
            ch:AAA  res: 190  GLU              at:OE2 .->ch:AcA  res: 502  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.347 ideal_dist=   2.320
            ch:AAA  res: 193  TYR              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.429 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=   2.373 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=   2.302 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=   2.333 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       1913
Number of   all  reflections      37974
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          37974

   Current auto weighting coefficient =    6.6745777    

 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.=  82.44 id.= 100.60 dev= 18.152 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  288
 Maximuum H,K,L                 :    56   56   77
 Minimum acceptable grid spacing:   128  128  177
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  288
 Maximuum H,K,L                 :    56   56   77
 Minimum acceptable grid spacing:   128  128  177
 Weight matrix   0.34140950    
 Actual weight    6.6745777      is applied to the X-ray term
Norm of X_ray positional gradient                42.2
Norm of Geom. positional gradient                86.9
Norm of X_ray B-factor gradient                  70.9
Norm of Geom. B-factor gradient                  63.1
Product of X_ray and Geom posit. gradients     -0.268E+08
 Cosine of angle between them                      -0.492
Product of X_ray and Geom B-fact gradients     -0.191E+08
 Cosine of angle between them                      -0.862


Residuals: XRAY=     0.1214E+07 GEOM=     0.1802E+05 TOTAL=     0.1232E+07
 function value    1231948.1    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.038     0.017
Bond angles  : refined atoms                   3405     1.705     1.643
Bond angles  : others                          4936     2.469     1.576
Torsion angles, period  1. refined              316     6.220     5.000
Torsion angles, period  2. refined              132    29.849    23.258
Torsion angles, period  3. refined              350    13.379    15.000
Torsion angles, period  4. refined               10    16.988    15.000
Chiral centres: refined atoms                   326     0.085     0.200
Planar groups: refined atoms                   2920     0.010     0.020
Planar groups: others                           554     0.014     0.020
VDW repulsions: refined_atoms                   575     0.240     0.200
VDW repulsions.others                          2085     0.221     0.200
VDW; torsion: refined_atoms                    1298     0.179     0.200
VDW; torsion.others                            1006     0.076     0.200
HBOND: refined_atoms                            231     0.178     0.200
HBOND.others                                      1     0.070     0.200
Metal-ion: refined_atoms                         16     0.070     0.200
VDW repulsions: symmetry: refined_atoms          17     0.295     0.200
VDW repulsions: symmetry: others                 44     0.258     0.200
HBOND: symmetry: refined_atoms                   23     0.266     0.200
M. chain bond B values: refined atoms          1270     1.822     2.261
M. chain bond B values: others                 1269     1.822     2.261
M. chain angle B values: refined atoms         1584     2.289     3.390
M. chain angle B values: others                1585     2.289     3.391
S. chain bond B values: refined atoms          1231     2.719     2.489
S. chain bond B values: others                 1231     2.718     2.490
S. chain angle B values: refined atoms         1821     3.787     3.642
S. chain angle B values: others                1821     3.787     3.644
Long range B values: refined atoms             3087     4.976    28.675
Long range B values: others                    3088     4.975    28.685
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0586, B  =   -0.0251
Partial structure    1: scale =     0.4266, B  =   51.0362
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.90 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle    1. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle    1.  v. resln :N:1,6,7,11,12:
:Cycle    1.  and  v. resln :N:1,4,5,9,10:
:Cycle    1. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.026    2167 100.00   644.2   666.3  0.17  0.15     115   624.8   639.1  0.21  0.19
 0.077    3654  99.97   603.0   572.8  0.15  0.13     213   574.6   536.6  0.18  0.17
 0.128    4656  99.75   346.9   334.6  0.17  0.16     221   360.7   354.4  0.19  0.18
 0.179    5386  99.30   229.9   226.4  0.15  0.13     298   237.4   232.6  0.18  0.17
 0.231    6058  98.75   163.6   159.0  0.16  0.14     316   168.1   161.5  0.20  0.17
 0.282    6599  98.23   103.0   104.0  0.19  0.16     345   105.3   105.4  0.23  0.21
 0.333    7099  97.49    66.5    69.4  0.24  0.21     383    69.5    71.5  0.25  0.22
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0258   1486   0.908    682   0.841   2168   0.887  0.928  0.9601  0.9678  0.9102  0.9358
  0.0770   2955   0.917    699   0.830   3654   0.900  1.023  0.9637  0.9740  0.9230  0.9553
  0.1282   3955   0.893    701   0.808   4656   0.881  0.995  0.9602  0.9624  0.9181  0.9357
  0.1794   4719   0.899    667   0.801   5386   0.887  0.991  0.9595  0.9663  0.9174  0.9496
  0.2306   5399   0.884    659   0.796   6058   0.874  0.996  0.9514  0.9600  0.9040  0.9423
  0.2818   5957   0.840    642   0.724   6599   0.828  0.942  0.9296  0.9394  0.8783  0.9216
  0.3330   6479   0.787    630   0.675   7109   0.777  0.867  0.8955  0.8991  0.8419  0.8757
 $$
Resolution limits                    =     79.981     1.670
Number of used reflections           =      35629
Percentage observed                  =    98.8097
Percentage of free reflections       =     5.0425
Overall R factor                     =     0.1636
Free R factor                        =     0.1956
Average Fourier shell correlation    =     0.9472
AverageFree Fourier shell correlation=     0.9403
Overall weighted R factor            =     0.1453
Free weighted R factor               =     0.1772
Overall weighted R2 factor           =     0.1379
Free weighted R2 factor              =     0.1880
Average correlation coefficient      =     0.9264
Overall correlation coefficient      =     0.9711
Free correlation coefficient         =     0.9563
Cruickshanks DPI for coordinate error=     0.0949
DPI based on free R factor           =     0.0938
Overall figure of merit              =     0.8527
ML based su of positional parameters =     0.0663
ML based su of thermal parameters    =     2.0184
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    181874.00       18016.023       1231948.1      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.34345171    
 Actual weight    6.6745777      is applied to the X-ray term


 function value    1223981.4    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0577, B  =   -0.0375
Partial structure    1: scale =     0.4305, B  =   51.5168
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.91 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1637
Free R factor                        =     0.1955
Average Fourier shell correlation    =     0.9474
AverageFree Fourier shell correlation=     0.9406
Average correlation coefficient      =     0.9267
Overall figure of merit              =     0.8534
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    181813.72       10451.658       1223981.4       1231948.1    


     CGMAT cycle number =      3

 Weight matrix   0.34270200    
 Actual weight    6.6745777      is applied to the X-ray term


 function value    1224024.0    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0571, B  =   -0.0434
Partial structure    1: scale =     0.4305, B  =   51.3169
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.91 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1635
Free R factor                        =     0.1956
Average Fourier shell correlation    =     0.9473
AverageFree Fourier shell correlation=     0.9405
Average correlation coefficient      =     0.9267
Overall figure of merit              =     0.8533
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02


 fvalues    181834.67       10413.833       1224091.1       1223981.4    

 fvalues    181834.67       10413.833       1224118.5       1224083.5    
 fvalues    181834.67       10413.833       1224118.5       1224083.5    


     CGMAT cycle number =      4

 Weight matrix   0.34273049    
 Actual weight    6.6745777      is applied to the X-ray term


 function value    1224095.0    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0568, B  =   -0.0475
Partial structure    1: scale =     0.4305, B  =   51.1856
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.91 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1635
Free R factor                        =     0.1956
Average Fourier shell correlation    =     0.9473
AverageFree Fourier shell correlation=     0.9405
Average correlation coefficient      =     0.9267
Overall figure of merit              =     0.8533
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02


 fvalues    181839.13       10411.813       1224110.5       1224083.5    
 fvalues    181839.13       10411.813       1224110.5       1224111.3    


     CGMAT cycle number =      5

 Weight matrix   0.34234130    
 Actual weight    6.6745777      is applied to the X-ray term


 function value    1224110.6    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0567, B  =   -0.0369
Partial structure    1: scale =     0.4305, B  =   51.0103
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.91 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1635
Free R factor                        =     0.1956
Average Fourier shell correlation    =     0.9473
AverageFree Fourier shell correlation=     0.9405
Average correlation coefficient      =     0.9267
Overall figure of merit              =     0.8533
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03
 fvalues    181839.70       10407.339       1224110.6       1224111.3    


     CGMAT cycle number =      6

 Weight matrix   0.34267724    
 Actual weight    6.6745777      is applied to the X-ray term


 function value    1224083.5    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0567, B  =   -0.0384
Partial structure    1: scale =     0.4305, B  =   51.0176
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.91 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1635
Free R factor                        =     0.1956
Average Fourier shell correlation    =     0.9473
AverageFree Fourier shell correlation=     0.9405
Average correlation coefficient      =     0.9267
Overall figure of merit              =     0.8534
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03
 fvalues    181837.05       10398.019       1224083.5       1224110.6    


     CGMAT cycle number =      7

 Weight matrix   0.34327060    
 Actual weight    6.6745777      is applied to the X-ray term


 function value    1224006.6    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0569, B  =   -0.0429
Partial structure    1: scale =     0.4305, B  =   51.1841
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.91 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1635
Free R factor                        =     0.1957
Average Fourier shell correlation    =     0.9474
AverageFree Fourier shell correlation=     0.9406
Average correlation coefficient      =     0.9267
Overall figure of merit              =     0.8535
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05
 fvalues    181827.33       10385.967       1224006.6       1224083.5    


     CGMAT cycle number =      8

 Weight matrix   0.34273976    
 Actual weight    6.6745777      is applied to the X-ray term


 function value    1224026.5    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0570, B  =   -0.0383
Partial structure    1: scale =     0.4306, B  =   51.2215
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.91 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1635
Free R factor                        =     0.1958
Average Fourier shell correlation    =     0.9474
AverageFree Fourier shell correlation=     0.9406
Average correlation coefficient      =     0.9267
Overall figure of merit              =     0.8534
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    181832.16       10369.020       1224019.4       1224006.6    
 fvalues    181832.16       10369.020       1224019.4       1224021.9    


     CGMAT cycle number =      9

 Weight matrix   0.34245959    
 Actual weight    6.6745777      is applied to the X-ray term


 function value    1224018.1    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0570, B  =   -0.0339
Partial structure    1: scale =     0.4306, B  =   51.1766
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.91 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1635
Free R factor                        =     0.1958
Average Fourier shell correlation    =     0.9473
AverageFree Fourier shell correlation=     0.9405
Average correlation coefficient      =     0.9267
Overall figure of merit              =     0.8533
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02
 fvalues    181832.56       10362.461       1224018.1       1224021.9    


     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.=  82.23 id.= 100.60 dev= 18.368 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  288
 Maximuum H,K,L                 :    56   56   77
 Minimum acceptable grid spacing:   128  128  177
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  288
 Maximuum H,K,L                 :    56   56   77
 Minimum acceptable grid spacing:   128  128  177
 Weight matrix   0.34248716    
 Actual weight    6.6745777      is applied to the X-ray term
Norm of X_ray positional gradient                41.8
Norm of Geom. positional gradient                41.8
Norm of X_ray B-factor gradient                  65.1
Norm of Geom. B-factor gradient                  65.1
Product of X_ray and Geom posit. gradients     -0.259E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.206E+08
 Cosine of angle between them                      -0.981


Residuals: XRAY=     0.1214E+07 GEOM=     0.1036E+05 TOTAL=     0.1224E+07
 function value    1224064.3    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.706     1.643
Bond angles  : others                          4936     1.579     1.576
Torsion angles, period  1. refined              316     6.200     5.000
Torsion angles, period  2. refined              132    29.835    23.258
Torsion angles, period  3. refined              350    13.381    15.000
Torsion angles, period  4. refined               10    16.913    15.000
Chiral centres: refined atoms                   326     0.085     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   578     0.239     0.200
VDW repulsions.others                          2131     0.188     0.200
VDW; torsion: refined_atoms                    1300     0.179     0.200
VDW; torsion.others                            1021     0.087     0.200
HBOND: refined_atoms                            233     0.178     0.200
HBOND.others                                      1     0.076     0.200
Metal-ion: refined_atoms                         16     0.071     0.200
VDW repulsions: symmetry: refined_atoms          17     0.295     0.200
VDW repulsions: symmetry: others                 44     0.235     0.200
HBOND: symmetry: refined_atoms                   23     0.268     0.200
M. chain bond B values: refined atoms          1270     1.812     2.262
M. chain bond B values: others                 1269     1.812     2.261
M. chain angle B values: refined atoms         1584     2.283     3.391
M. chain angle B values: others                1585     2.283     3.392
S. chain bond B values: refined atoms          1231     2.719     2.490
S. chain bond B values: others                 1231     2.719     2.491
S. chain angle B values: refined atoms         1821     3.791     3.643
S. chain angle B values: others                1821     3.790     3.644
Long range B values: refined atoms             3094     4.996    28.729
Long range B values: others                    3095     4.996    28.738
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0569, B  =   -0.0406
Partial structure    1: scale =     0.4306, B  =   51.2360
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.91 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle   10. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   10.  v. resln :N:1,6,7,11,12:
:Cycle   10.  and  v. resln :N:1,4,5,9,10:
:Cycle   10. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.026    2167 100.00   645.3   666.2  0.17  0.15     115   625.9   638.6  0.21  0.19
 0.077    3654  99.97   604.0   573.7  0.15  0.13     213   575.6   537.9  0.18  0.17
 0.128    4656  99.75   347.5   334.9  0.17  0.16     221   361.3   354.9  0.19  0.18
 0.179    5386  99.30   230.3   226.7  0.15  0.13     298   237.8   233.2  0.18  0.17
 0.231    6058  98.75   163.9   159.4  0.16  0.14     316   168.4   162.3  0.19  0.17
 0.282    6599  98.23   103.2   104.2  0.19  0.16     345   105.4   105.5  0.23  0.21
 0.333    7099  97.49    66.6    69.4  0.23  0.21     383    69.6    71.8  0.25  0.22
$$

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

 $TABLE: Cycle   10. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle   10. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0258   1486   0.916    682   0.847   2168   0.895  0.928  0.9614  0.9692  0.9091  0.9352
  0.0770   2955   0.922    699   0.837   3654   0.905  1.023  0.9650  0.9751  0.9227  0.9551
  0.1282   3955   0.893    701   0.809   4656   0.881  0.995  0.9600  0.9626  0.9176  0.9361
  0.1794   4719   0.899    667   0.801   5386   0.887  0.991  0.9590  0.9659  0.9162  0.9487
  0.2306   5399   0.886    659   0.799   6058   0.876  0.996  0.9525  0.9606  0.9060  0.9424
  0.2818   5957   0.841    642   0.724   6599   0.830  0.942  0.9297  0.9394  0.8784  0.9219
  0.3330   6479   0.784    630   0.670   7109   0.774  0.867  0.8951  0.8985  0.8421  0.8778
 $$
Resolution limits                    =     79.981     1.670
Number of used reflections           =      35629
Percentage observed                  =    98.8097
Percentage of free reflections       =     5.0425
Overall R factor                     =     0.1635
Free R factor                        =     0.1958
Average Fourier shell correlation    =     0.9473
AverageFree Fourier shell correlation=     0.9405
Overall weighted R factor            =     0.1454
Free weighted R factor               =     0.1774
Overall weighted R2 factor           =     0.1396
Free weighted R2 factor              =     0.1883
Average correlation coefficient      =     0.9267
Overall correlation coefficient      =     0.9710
Free correlation coefficient         =     0.9562
Cruickshanks DPI for coordinate error=     0.0948
DPI based on free R factor           =     0.0939
Overall figure of merit              =     0.8534
ML based su of positional parameters =     0.0661
ML based su of thermal parameters    =     2.0175
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02


 fvalues    181843.91       10357.600       1224091.8       1224018.1    

 fvalues    181843.91       10357.600       1224124.8       1224088.9    
 fvalues    181843.91       10357.600       1224124.8       1224088.9    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  82.22 id.= 100.60 dev= 18.373 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_1-67A.mtz 




-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.706     1.643
Bond angles  : others                          4936     1.579     1.576
Torsion angles, period  1. refined              316     6.200     5.000
Torsion angles, period  2. refined              132    29.835    23.258
Torsion angles, period  3. refined              350    13.381    15.000
Torsion angles, period  4. refined               10    16.915    15.000
Chiral centres: refined atoms                   326     0.085     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   577     0.240     0.200
VDW repulsions.others                          2131     0.188     0.200
VDW; torsion: refined_atoms                    1300     0.179     0.200
VDW; torsion.others                            1023     0.087     0.200
HBOND: refined_atoms                            233     0.179     0.200
HBOND.others                                      1     0.076     0.200
Metal-ion: refined_atoms                         16     0.071     0.200
VDW repulsions: symmetry: refined_atoms          17     0.295     0.200
VDW repulsions: symmetry: others                 44     0.235     0.200
HBOND: symmetry: refined_atoms                   23     0.268     0.200
M. chain bond B values: refined atoms          1270     1.812     2.262
M. chain bond B values: others                 1269     1.812     2.261
M. chain angle B values: refined atoms         1584     2.283     3.391
M. chain angle B values: others                1585     2.283     3.392
S. chain bond B values: refined atoms          1231     2.719     2.490
S. chain bond B values: others                 1231     2.719     2.491
S. chain angle B values: refined atoms         1821     3.791     3.643
S. chain angle B values: others                1821     3.790     3.644
Long range B values: refined atoms             3093     4.973    28.718
Long range B values: others                    3094     4.973    28.728
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0567, B  =   -0.0466
Partial structure    1: scale =     0.4306, B  =   51.2953
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.91 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

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

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


$TABLE: Cycle   11. Rfactor analysis, F distribution v resln  :
$GRAPHS:Cycle   11.  v. resln :N:1,6,7,11,12:
:Cycle   11.  and  v. resln :N:1,4,5,9,10:
:Cycle   11. % observed v. resln :N:1,3:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.026    2167 100.00   645.4   666.3  0.17  0.15     115   626.0   638.6  0.21  0.19
 0.077    3654  99.97   604.1   573.8  0.15  0.13     213   575.7   538.0  0.18  0.17
 0.128    4656  99.75   347.5   334.9  0.17  0.16     221   361.4   354.9  0.19  0.18
 0.179    5386  99.30   230.3   226.8  0.15  0.13     298   237.9   233.2  0.18  0.17
 0.231    6058  98.75   163.9   159.4  0.16  0.14     316   168.5   162.4  0.19  0.17
 0.282    6599  98.23   103.2   104.2  0.19  0.16     345   105.5   105.6  0.23  0.21
 0.333    7099  97.49    66.6    69.5  0.23  0.21     383    69.7    71.8  0.25  0.22
$$

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

 $TABLE: Cycle   11. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle   11. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0258   1486   0.916    682   0.847   2168   0.895  0.928  0.9614  0.9692  0.9091  0.9352
  0.0770   2955   0.922    699   0.837   3654   0.905  1.023  0.9650  0.9751  0.9227  0.9551
  0.1282   3955   0.893    701   0.809   4656   0.881  0.995  0.9600  0.9626  0.9176  0.9361
  0.1794   4719   0.899    667   0.801   5386   0.887  0.991  0.9590  0.9659  0.9162  0.9487
  0.2306   5399   0.886    659   0.799   6058   0.876  0.996  0.9525  0.9606  0.9060  0.9424
  0.2818   5957   0.841    642   0.724   6599   0.830  0.942  0.9297  0.9394  0.8784  0.9219
  0.3330   6479   0.784    630   0.670   7109   0.774  0.867  0.8952  0.8986  0.8420  0.8778
 $$
Resolution limits                    =     79.981     1.670
Number of used reflections           =      35629
Percentage observed                  =    98.8097
Percentage of free reflections       =     5.0425
Overall R factor                     =     0.1635
Free R factor                        =     0.1958
Average Fourier shell correlation    =     0.9474
AverageFree Fourier shell correlation=     0.9406
Overall weighted R factor            =     0.1454
Free weighted R factor               =     0.1774
Overall weighted R2 factor           =     0.1396
Free weighted R2 factor              =     0.1883
Average correlation coefficient      =     0.9267
Overall correlation coefficient      =     0.9710
Free correlation coefficient         =     0.9562
Cruickshanks DPI for coordinate error=     0.0948
DPI based on free R factor           =     0.0939
Overall figure of merit              =     0.8534
ML based su of positional parameters =     0.0661
ML based su of thermal parameters    =     2.0175
-----------------------------------------------------------------------------
  Time in seconds: CPU =        40.70
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1636   0.1956   0.853      181874.    9949.6   0.0118  0.857   1.705  1.041   0.085
       1   0.1637   0.1955   0.853      181814.    9949.8   0.0117  0.848   1.694  1.034   0.085
       2   0.1635   0.1956   0.853      181826.    9951.2   0.0118  0.857   1.702  1.040   0.085
       3   0.1635   0.1956   0.853      181837.    9951.9   0.0118  0.857   1.703  1.040   0.085
       4   0.1635   0.1956   0.853      181840.    9952.1   0.0118  0.858   1.703  1.041   0.085
       5   0.1635   0.1956   0.853      181837.    9952.2   0.0118  0.858   1.704  1.041   0.085
       6   0.1635   0.1957   0.853      181827.    9952.1   0.0118  0.858   1.705  1.041   0.085
       7   0.1635   0.1958   0.853      181833.    9952.7   0.0118  0.859   1.705  1.042   0.085
       8   0.1635   0.1958   0.853      181833.    9952.8   0.0118  0.858   1.706  1.042   0.085
       9   0.1635   0.1958   0.853      181840.    9953.4   0.0118  0.858   1.706  1.043   0.085
      10   0.1635   0.1958   0.853      181844.    9953.7   0.0118  0.858   1.706  1.043   0.085
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1636   0.1635
             R free    0.1956   0.1958
     Rms BondLength    0.0118   0.0118
      Rms BondAngle    1.7053   1.7063
     Rms ChirVolume    0.0846   0.0851
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      78.9s System:    0.2s Elapsed:     1:20