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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: 15:50:11 


 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 1.61     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_1-62A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-61A.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_1-61A.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       0.0551
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.6100
  Estimated number of reflections :      62794
  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  1.6100

  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_1-62A.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=   2.347 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=   2.593 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=   2.423 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=   2.326 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=   2.371 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=   2.001 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=   2.036 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=   1.927 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=   2.450 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.588 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.782 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=   2.405 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=   2.623 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=   2.435 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=   2.630 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=   2.341 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=   2.461 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=   2.378 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=   2.298 ideal_dist=   2.320
            ch:AAA  res: 197  ILE              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.317 ideal_dist=   2.320
            ch:AAA  res: 200  ASP              at:OD1 .->ch:AeA  res: 504  CA               at:CA  .
  --------------------------------
  --- title of input coord file ---

  PDB_code:xxxx
  PDB_name:----
  PDB_date:09-OCT-19
  --------------------------------
  ATTENTION: atom:CG   GLN               128  AAA  is missing in the structure
  ATTENTION: atom:CD   GLN               128  AAA  is missing in the structure
  ATTENTION: atom:OE1  GLN               128  AAA  is missing in the structure
  ATTENTION: atom:NE2  GLN               128  AAA  is missing in the structure
  ATTENTION: atom:CG   LYS               182  AAA  is missing in the structure
  ATTENTION: atom:CD   LYS               182  AAA  is missing in the structure
  ATTENTION: atom:CE   LYS               182  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               182  AAA  is missing in the structure
  ATTENTION: atom:CG   GLN               225  AAA  is missing in the structure
  ATTENTION: atom:CD   GLN               225  AAA  is missing in the structure
  ATTENTION: atom:OE1  GLN               225  AAA  is missing in the structure
  ATTENTION: atom:NE2  GLN               225  AAA  is missing in the structure
  ATTENTION: atom:CG   LYS               316  AAA  is missing in the structure
  ATTENTION: atom:CD   LYS               316  AAA  is missing in the structure
  ATTENTION: atom:CE   LYS               316  AAA  is missing in the structure
  ATTENTION: atom:NZ   LYS               316  AAA  is missing in the structure
  Number of chains                  :      15
  Total number of monomers          :     691
  Number of atoms                   :    5886
  Number of missing atoms           :      16
  Number of rebuilt atoms           :    2298
  Number of unknown atoms           :       0
  Number of deleted atoms           :       0

_ccp4_form_factor.scat_method    'Sum of Gaussians'
_ccp4_form_factor.scat_data_source  X-ray


 loop_
     _atom_type_symbol
     _atom_type_scat_Cromer_Mann_a1
     _atom_type_scat_Cromer_Mann_b1
     _atom_type_scat_Cromer_Mann_a2
     _atom_type_scat_Cromer_Mann_b2
     _atom_type_scat_Cromer_Mann_a3
     _atom_type_scat_Cromer_Mann_b3
     _atom_type_scat_Cromer_Mann_a4
     _atom_type_scat_Cromer_Mann_b4
     _atom_type_scat_Cromer_Mann_c


  N     12.2220   0.0057   3.1346   9.8933   2.0141  28.9975   1.1672   0.5826 -11.5379
  H      0.4930  10.5109   0.3229  26.1257   0.1402   3.1424   0.0408  57.7997   0.0030
  C      2.3103  20.8439   1.0201  10.2075   1.5888   0.5687   0.8651  51.6512   0.2156
  O      3.0487  13.2771   2.2870   5.7011   1.5464   0.3239   0.8671  32.9089   0.2508
  S      6.9054   1.4679   5.2035  22.2151   1.4379   0.2536   1.5863  56.1720   1.1154
  ZN    14.0824   3.2655   7.0359   0.2333   5.1655  10.3163   2.4114  58.7097  -1.0360
  CA     8.6266  10.4421   7.3873   0.6599   1.5899  85.7484   1.0211 178.4370   1.7233


 Number of distances         :           0
 Number of angles            :           0
 Number of torsions          :           0
 Number of planes            :           0
 Number of chirals           :           0
 Number of intervals         :           0
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
                        Standard  External       All
                Bonds:      4636         0      4636
               Angles:      8341         0      8341
              Chirals:       326         0       326
               Planes:       758         0       758
             Torsions:      2521         0      2521
            Intervals:         0         0         0
--------------------------------------------------------------------------------


  Number of harmonic restraints       =            0
  Number of atoms in special position =            0
 -----------------------------------------------------


    ****                           Info from mtz file                           ****

FreeR flag                            0
Number of "free" reflections       2100
Number of   all  reflections      42270
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          42270

   Current auto weighting coefficient =    6.5246501    

 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.=  80.92 id.= 100.60 dev= 19.678 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    58   58   80
 Minimum acceptable grid spacing:   132  132  182
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    58   58   80
 Minimum acceptable grid spacing:   132  132  182
 Weight matrix   0.35255280    
 Actual weight    6.5246501      is applied to the X-ray term
Norm of X_ray positional gradient                42.8
Norm of Geom. positional gradient                87.4
Norm of X_ray B-factor gradient                  68.0
Norm of Geom. B-factor gradient                  61.8
Product of X_ray and Geom posit. gradients     -0.281E+08
 Cosine of angle between them                      -0.505
Product of X_ray and Geom B-fact gradients     -0.186E+08
 Cosine of angle between them                      -0.891


Residuals: XRAY=     0.1295E+07 GEOM=     0.1799E+05 TOTAL=     0.1313E+07
 function value    1313238.5    

-------------------------------------------------------------------------------
             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     1.710     1.643
Bond angles  : others                          4936     2.469     1.576
Torsion angles, period  1. refined              316     6.156     5.000
Torsion angles, period  2. refined              132    29.838    23.258
Torsion angles, period  3. refined              350    13.327    15.000
Torsion angles, period  4. refined               10    15.971    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                   565     0.242     0.200
VDW repulsions.others                          2074     0.222     0.200
VDW; torsion: refined_atoms                    1300     0.179     0.200
VDW; torsion.others                            1009     0.077     0.200
HBOND: refined_atoms                            242     0.173     0.200
HBOND.others                                      1     0.088     0.200
Metal-ion: refined_atoms                         15     0.073     0.200
VDW repulsions: symmetry: refined_atoms          17     0.292     0.200
VDW repulsions: symmetry: others                 44     0.260     0.200
HBOND: symmetry: refined_atoms                   21     0.281     0.200
M. chain bond B values: refined atoms          1270     1.788     2.277
M. chain bond B values: others                 1269     1.787     2.277
M. chain angle B values: refined atoms         1584     2.268     3.415
M. chain angle B values: others                1585     2.268     3.416
S. chain bond B values: refined atoms          1231     2.725     2.502
S. chain bond B values: others                 1231     2.725     2.504
S. chain angle B values: refined atoms         1821     3.785     3.664
S. chain angle B values: others                1821     3.784     3.665
Long range B values: refined atoms             3088     4.976    28.904
Long range B values: others                    3089     4.976    28.914
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0637, B  =   -0.0237
Partial structure    1: scale =     0.4208, B  =   48.5821
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.028    2401  99.96   646.5   668.7  0.17  0.15     130   644.8   650.4  0.20  0.18
 0.083    4082  99.98   567.9   536.5  0.15  0.14     218   545.4   509.8  0.19  0.18
 0.138    5152  99.72   312.8   304.5  0.17  0.15     276   324.5   316.9  0.19  0.18
 0.193    5991  99.18   211.4   205.6  0.15  0.13     329   219.5   211.9  0.18  0.16
 0.248    6728  98.54   141.3   137.5  0.17  0.15     338   141.6   137.5  0.20  0.18
 0.303    7321  97.86    84.8    85.9  0.20  0.17     400    85.8    86.7  0.24  0.21
 0.358    7935  97.27    54.7    57.0  0.26  0.24     378    55.4    57.5  0.28  0.26
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0277   1670   0.909    732   0.840   2402   0.888  0.931  0.9629  0.9683  0.9146  0.9376
  0.0828   3322   0.914    760   0.829   4082   0.898  1.026  0.9604  0.9722  0.9121  0.9525
  0.1379   4410   0.889    742   0.805   5152   0.877  0.988  0.9587  0.9618  0.9186  0.9372
  0.1930   5277   0.900    714   0.799   5991   0.888  1.002  0.9609  0.9676  0.9165  0.9510
  0.2481   6031   0.872    697   0.779   6728   0.862  0.991  0.9468  0.9552  0.8972  0.9365
  0.3032   6631   0.824    690   0.704   7321   0.812  0.924  0.9133  0.9279  0.8501  0.9088
  0.3582   7267   0.741    681   0.673   7948   0.735  0.826  0.8669  0.8665  0.8076  0.8422
 $$
Resolution limits                    =     79.981     1.610
Number of used reflections           =      39624
Percentage observed                  =    98.6373
Percentage of free reflections       =     4.9647
Overall R factor                     =     0.1675
Free R factor                        =     0.1985
Average Fourier shell correlation    =     0.9376
AverageFree Fourier shell correlation=     0.9320
Overall weighted R factor            =     0.1479
Free weighted R factor               =     0.1791
Overall weighted R2 factor           =     0.1386
Free weighted R2 factor              =     0.1882
Average correlation coefficient      =     0.9165
Overall correlation coefficient      =     0.9718
Free correlation coefficient         =     0.9577
Cruickshanks DPI for coordinate error=     0.0868
DPI based on free R factor           =     0.0870
Overall figure of merit              =     0.8386
ML based su of positional parameters =     0.0645
ML based su of thermal parameters    =     1.9233
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    198515.53       17994.125       1313238.5      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.35706267    
 Actual weight    6.5246501      is applied to the X-ray term


 function value    1304920.1    

-------------------------------------------------------------------------------
             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 =     1.0632, B  =   -0.0187
Partial structure    1: scale =     0.4271, B  =   49.9291
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1676
Free R factor                        =     0.1984
Average Fourier shell correlation    =     0.9384
AverageFree Fourier shell correlation=     0.9326
Average correlation coefficient      =     0.9169
Overall figure of merit              =     0.8408
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    198397.13       10448.197       1304920.1       1313238.5    


     CGMAT cycle number =      3

 Weight matrix   0.35651544    
 Actual weight    6.5246501      is applied to the X-ray term


 function value    1304866.8    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0629, B  =   -0.0295
Partial structure    1: scale =     0.4275, B  =   49.8791
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1675
Free R factor                        =     0.1984
Average Fourier shell correlation    =     0.9384
AverageFree Fourier shell correlation=     0.9326
Average correlation coefficient      =     0.9170
Overall figure of merit              =     0.8407
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02
 fvalues    198393.53       10418.344       1304866.8       1304920.1    


     CGMAT cycle number =      4

 Weight matrix   0.35627428    
 Actual weight    6.5246501      is applied to the X-ray term


 function value    1304873.3    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0629, B  =   -0.0234
Partial structure    1: scale =     0.4279, B  =   49.8891
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1675
Free R factor                        =     0.1984
Average Fourier shell correlation    =     0.9384
AverageFree Fourier shell correlation=     0.9326
Average correlation coefficient      =     0.9170
Overall figure of merit              =     0.8407
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02

 fvalues    198388.69       10414.137       1304830.9       1304866.8    


     CGMAT cycle number =      5

 Weight matrix   0.35703132    
 Actual weight    6.5246501      is applied to the X-ray term


 function value    1304773.1    

-------------------------------------------------------------------------------
             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 =     1.0631, B  =   -0.0311
Partial structure    1: scale =     0.4286, B  =   49.9135
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1674
Free R factor                        =     0.1984
Average Fourier shell correlation    =     0.9384
AverageFree Fourier shell correlation=     0.9327
Average correlation coefficient      =     0.9171
Overall figure of merit              =     0.8409
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03
 fvalues    198381.47       10403.478       1304773.1       1304830.9    


     CGMAT cycle number =      6

 Weight matrix   0.35594183    
 Actual weight    6.5246501      is applied to the X-ray term


 function value    1304813.5    

-------------------------------------------------------------------------------
             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 =     1.0631, B  =   -0.0183
Partial structure    1: scale =     0.4285, B  =   49.9170
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1674
Free R factor                        =     0.1983
Average Fourier shell correlation    =     0.9383
AverageFree Fourier shell correlation=     0.9326
Average correlation coefficient      =     0.9171
Overall figure of merit              =     0.8406
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03


 fvalues    198383.31       10394.057       1304817.0       1304773.1    

 fvalues    198383.31       10394.057       1304729.0       1304775.8    
 fvalues    198383.31       10394.057       1304729.0       1304775.8    


     CGMAT cycle number =      7

 Weight matrix   0.35701880    
 Actual weight    6.5246501      is applied to the X-ray term


 function value    1304699.4    

-------------------------------------------------------------------------------
             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 =     1.0633, B  =   -0.0311
Partial structure    1: scale =     0.4285, B  =   49.9360
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1674
Free R factor                        =     0.1984
Average Fourier shell correlation    =     0.9384
AverageFree Fourier shell correlation=     0.9327
Average correlation coefficient      =     0.9171
Overall figure of merit              =     0.8409
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05
 fvalues    198373.22       10383.489       1304699.4       1304775.8    


     CGMAT cycle number =      8

 Weight matrix   0.35689616    
 Actual weight    6.5246501      is applied to the X-ray term


 function value    1304745.0    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0634, B  =   -0.0372
Partial structure    1: scale =     0.4286, B  =   50.0407
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1674
Free R factor                        =     0.1984
Average Fourier shell correlation    =     0.9384
AverageFree Fourier shell correlation=     0.9326
Average correlation coefficient      =     0.9170
Overall figure of merit              =     0.8408
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    198384.42       10371.350       1304762.3       1304699.4    

 fvalues    198384.42       10371.350       1304757.6       1304760.3    
 fvalues    198384.42       10371.350       1304757.6       1304760.3    


     CGMAT cycle number =      9

 Weight matrix   0.35626566    
 Actual weight    6.5246501      is applied to the X-ray term


 function value    1304795.8    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0633, B  =   -0.0307
Partial structure    1: scale =     0.4286, B  =   50.0716
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1675
Free R factor                        =     0.1984
Average Fourier shell correlation    =     0.9383
AverageFree Fourier shell correlation=     0.9326
Average correlation coefficient      =     0.9170
Overall figure of merit              =     0.8407
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02


 fvalues    198388.53       10367.695       1304810.8       1304760.3    

 fvalues    198388.53       10367.695       1304787.0       1304783.5    
 fvalues    198388.53       10367.695       1304787.0       1304783.5    


     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.=  80.59 id.= 100.60 dev= 20.005 sig.=  1.500

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    58   58   80
 Minimum acceptable grid spacing:   132  132  182
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    58   58   80
 Minimum acceptable grid spacing:   132  132  182
 Weight matrix   0.35656083    
 Actual weight    6.5246501      is applied to the X-ray term
Norm of X_ray positional gradient                42.7
Norm of Geom. positional gradient                42.8
Norm of X_ray B-factor gradient                  64.0
Norm of Geom. B-factor gradient                  64.1
Product of X_ray and Geom posit. gradients     -0.271E+08
 Cosine of angle between them                      -0.999
Product of X_ray and Geom B-fact gradients     -0.199E+08
 Cosine of angle between them                      -0.981


Residuals: XRAY=     0.1294E+07 GEOM=     0.1037E+05 TOTAL=     0.1305E+07
 function value    1304790.8    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.717     1.643
Bond angles  : others                          4936     1.588     1.576
Torsion angles, period  1. refined              316     6.157     5.000
Torsion angles, period  2. refined              132    29.843    23.258
Torsion angles, period  3. refined              350    13.328    15.000
Torsion angles, period  4. refined               10    16.057    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                   571     0.241     0.200
VDW repulsions.others                          2132     0.188     0.200
VDW; torsion: refined_atoms                    1304     0.179     0.200
VDW; torsion.others                            1042     0.087     0.200
HBOND: refined_atoms                            240     0.174     0.200
HBOND.others                                      1     0.093     0.200
Metal-ion: refined_atoms                         15     0.073     0.200
VDW repulsions: symmetry: refined_atoms          17     0.292     0.200
VDW repulsions: symmetry: others                 45     0.241     0.200
HBOND: symmetry: refined_atoms                   21     0.280     0.200
M. chain bond B values: refined atoms          1270     1.789     2.280
M. chain bond B values: others                 1269     1.788     2.280
M. chain angle B values: refined atoms         1584     2.268     3.420
M. chain angle B values: others                1585     2.268     3.421
S. chain bond B values: refined atoms          1231     2.728     2.505
S. chain bond B values: others                 1231     2.727     2.506
S. chain angle B values: refined atoms         1821     3.779     3.667
S. chain angle B values: others                1821     3.778     3.669
Long range B values: refined atoms             3096     5.021    28.995
Long range B values: others                    3097     5.021    29.004
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0633, B  =   -0.0350
Partial structure    1: scale =     0.4286, B  =   50.0867
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.028    2401  99.96   646.7   668.4  0.17  0.15     130   645.0   650.5  0.20  0.18
 0.083    4082  99.98   568.1   537.1  0.15  0.14     218   545.7   510.4  0.19  0.17
 0.138    5152  99.72   312.9   304.5  0.16  0.15     276   324.7   317.4  0.19  0.18
 0.193    5991  99.18   211.5   205.7  0.15  0.13     329   219.6   212.0  0.18  0.16
 0.248    6728  98.54   141.4   137.6  0.17  0.15     338   141.7   137.5  0.20  0.18
 0.303    7321  97.86    84.8    85.9  0.20  0.17     400    85.8    86.8  0.24  0.21
 0.358    7935  97.27    54.7    56.9  0.26  0.24     378    55.5    57.3  0.28  0.26
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0277   1670   0.917    732   0.844   2402   0.895  0.931  0.9638  0.9696  0.9128  0.9366
  0.0828   3322   0.918    760   0.835   4082   0.903  1.026  0.9618  0.9732  0.9125  0.9521
  0.1379   4410   0.889    742   0.805   5152   0.877  0.988  0.9587  0.9620  0.9181  0.9375
  0.1930   5277   0.901    714   0.800   5991   0.889  1.002  0.9613  0.9678  0.9173  0.9513
  0.2481   6031   0.871    697   0.779   6728   0.862  0.991  0.9468  0.9551  0.8974  0.9365
  0.3032   6631   0.826    690   0.706   7321   0.814  0.924  0.9143  0.9286  0.8504  0.9091
  0.3582   7267   0.745    681   0.676   7948   0.739  0.830  0.8678  0.8684  0.8087  0.8447
 $$
Resolution limits                    =     79.981     1.610
Number of used reflections           =      39624
Percentage observed                  =    98.6373
Percentage of free reflections       =     4.9647
Overall R factor                     =     0.1675
Free R factor                        =     0.1984
Average Fourier shell correlation    =     0.9384
AverageFree Fourier shell correlation=     0.9326
Overall weighted R factor            =     0.1482
Free weighted R factor               =     0.1790
Overall weighted R2 factor           =     0.1410
Free weighted R2 factor              =     0.1894
Average correlation coefficient      =     0.9170
Overall correlation coefficient      =     0.9717
Free correlation coefficient         =     0.9575
Cruickshanks DPI for coordinate error=     0.0868
DPI based on free R factor           =     0.0870
Overall figure of merit              =     0.8408
ML based su of positional parameters =     0.0641
ML based su of thermal parameters    =     1.9127
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02

 fvalues    198384.48       10366.689       1304756.1       1304783.5    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  80.59 id.= 100.60 dev= 20.008 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_1-61A.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     1.717     1.643
Bond angles  : others                          4936     1.588     1.576
Torsion angles, period  1. refined              316     6.157     5.000
Torsion angles, period  2. refined              132    29.843    23.258
Torsion angles, period  3. refined              350    13.328    15.000
Torsion angles, period  4. refined               10    16.056    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                   571     0.241     0.200
VDW repulsions.others                          2135     0.188     0.200
VDW; torsion: refined_atoms                    1304     0.179     0.200
VDW; torsion.others                            1044     0.087     0.200
HBOND: refined_atoms                            240     0.174     0.200
HBOND.others                                      1     0.092     0.200
Metal-ion: refined_atoms                         15     0.073     0.200
VDW repulsions: symmetry: refined_atoms          17     0.292     0.200
VDW repulsions: symmetry: others                 45     0.242     0.200
HBOND: symmetry: refined_atoms                   21     0.280     0.200
M. chain bond B values: refined atoms          1270     1.789     2.280
M. chain bond B values: others                 1269     1.788     2.280
M. chain angle B values: refined atoms         1584     2.268     3.420
M. chain angle B values: others                1585     2.268     3.421
S. chain bond B values: refined atoms          1231     2.728     2.505
S. chain bond B values: others                 1231     2.727     2.506
S. chain angle B values: refined atoms         1821     3.779     3.667
S. chain angle B values: others                1821     3.778     3.669
Long range B values: refined atoms             3096     5.021    28.994
Long range B values: others                    3097     5.021    29.004
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0632, B  =   -0.0305
Partial structure    1: scale =     0.4286, B  =   50.0978
Overall anisotropic scale factors
   B11 =  -0.27 B22 =  -0.27 B33 =   0.88 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.028    2401  99.96   646.7   668.4  0.17  0.15     130   645.0   650.5  0.20  0.18
 0.083    4082  99.98   568.1   537.0  0.15  0.14     218   545.7   510.4  0.19  0.17
 0.138    5152  99.72   312.9   304.5  0.16  0.15     276   324.7   317.3  0.19  0.18
 0.193    5991  99.18   211.5   205.7  0.15  0.13     329   219.6   211.9  0.18  0.16
 0.248    6728  98.54   141.4   137.5  0.17  0.15     338   141.7   137.5  0.20  0.18
 0.303    7321  97.86    84.8    85.9  0.20  0.17     400    85.8    86.7  0.24  0.21
 0.358    7935  97.27    54.7    56.8  0.26  0.24     378    55.5    57.3  0.28  0.26
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0277   1670   0.917    732   0.844   2402   0.895  0.931  0.9638  0.9696  0.9128  0.9366
  0.0828   3322   0.918    760   0.835   4082   0.903  1.026  0.9618  0.9732  0.9125  0.9521
  0.1379   4410   0.889    742   0.805   5152   0.877  0.988  0.9587  0.9620  0.9182  0.9375
  0.1930   5277   0.901    714   0.800   5991   0.889  1.002  0.9613  0.9678  0.9173  0.9513
  0.2481   6031   0.871    697   0.779   6728   0.861  0.991  0.9468  0.9551  0.8974  0.9365
  0.3032   6631   0.826    690   0.705   7321   0.814  0.924  0.9142  0.9286  0.8504  0.9091
  0.3582   7267   0.745    681   0.676   7948   0.739  0.830  0.8678  0.8683  0.8087  0.8447
 $$
Resolution limits                    =     79.981     1.610
Number of used reflections           =      39624
Percentage observed                  =    98.6373
Percentage of free reflections       =     4.9647
Overall R factor                     =     0.1675
Free R factor                        =     0.1984
Average Fourier shell correlation    =     0.9383
AverageFree Fourier shell correlation=     0.9326
Overall weighted R factor            =     0.1482
Free weighted R factor               =     0.1790
Overall weighted R2 factor           =     0.1410
Free weighted R2 factor              =     0.1894
Average correlation coefficient      =     0.9170
Overall correlation coefficient      =     0.9717
Free correlation coefficient         =     0.9575
Cruickshanks DPI for coordinate error=     0.0868
DPI based on free R factor           =     0.0870
Overall figure of merit              =     0.8407
ML based su of positional parameters =     0.0641
ML based su of thermal parameters    =     1.9127
-----------------------------------------------------------------------------
  Time in seconds: CPU =        47.97
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1675   0.1985   0.839      198516.   10688.4   0.0118  0.862   1.710  1.046   0.085
       1   0.1676   0.1984   0.841      198397.   10684.7   0.0118  0.854   1.701  1.040   0.085
       2   0.1675   0.1984   0.841      198394.   10684.8   0.0119  0.865   1.710  1.046   0.085
       3   0.1675   0.1984   0.841      198395.   10684.6   0.0119  0.867   1.714  1.048   0.085
       4   0.1674   0.1984   0.841      198381.   10684.0   0.0119  0.867   1.715  1.049   0.085
       5   0.1674   0.1983   0.841      198389.   10684.2   0.0119  0.868   1.716  1.050   0.085
       6   0.1674   0.1984   0.841      198373.   10683.7   0.0119  0.868   1.716  1.050   0.085
       7   0.1674   0.1984   0.841      198382.   10684.5   0.0119  0.868   1.717  1.050   0.085
       8   0.1675   0.1984   0.841      198390.   10684.8   0.0119  0.868   1.717  1.050   0.085
       9   0.1675   0.1984   0.841      198390.   10684.8   0.0119  0.868   1.717  1.050   0.085
      10   0.1675   0.1984   0.841      198391.   10684.9   0.0119  0.868   1.717  1.050   0.085
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1675   0.1675
             R free    0.1985   0.1984
     Rms BondLength    0.0118   0.0119
      Rms BondAngle    1.7104   1.7169
     Rms ChirVolume    0.0847   0.0846
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      86.2s System:    0.3s Elapsed:     1:26