###############################################################
 ###############################################################
 ###############################################################
 ### CCP4 7.0.078: Refmac          version 5.8.0258 : 09/10/19##
 ###############################################################
 User: maly  Run date: 26/ 5/2020 Run time: 14:53:05 


 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 1.65     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_1-66A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-65A.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_1-65A.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       0.0525
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.6500
  Estimated number of reflections :      57075
  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  1.6500

  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_1-66A.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=   2.351 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=   2.603 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=   2.429 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=   2.313 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=   2.364 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=   2.042 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=   1.924 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=   2.445 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=   2.587 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.764 ideal_dist=   2.320
            ch:AAA  res: 183  ASN              at:O   .->ch:AcA  res: 502  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.417 ideal_dist=   2.320
            ch:AAA  res: 185  ASP              at:OD1 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.404 ideal_dist=   2.320
            ch:AAA  res: 187  GLU              at:O   .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.617 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=   2.425 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=   2.639 ideal_dist=   2.320
            ch:AAA  res: 190  GLU              at:OE2 .->ch:AcA  res: 502  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.348 ideal_dist=   2.320
            ch:AAA  res: 193  TYR              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.447 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=   2.368 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=   2.295 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=   2.336 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       1975
Number of   all  reflections      39315
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          39315

   Current auto weighting coefficient =    6.6245923    

 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.=  81.97 id.= 100.60 dev= 18.626 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                 :    57   57   78
 Minimum acceptable grid spacing:   129  129  178
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    57   57   78
 Minimum acceptable grid spacing:   129  129  178
 Weight matrix   0.34607217    
 Actual weight    6.6245923      is applied to the X-ray term
Norm of X_ray positional gradient                42.3
Norm of Geom. positional gradient                87.4
Norm of X_ray B-factor gradient                  68.3
Norm of Geom. B-factor gradient                  63.3
Product of X_ray and Geom posit. gradients     -0.273E+08
 Cosine of angle between them                      -0.497
Product of X_ray and Geom B-fact gradients     -0.189E+08
 Cosine of angle between them                      -0.881


Residuals: XRAY=     0.1240E+07 GEOM=     0.1808E+05 TOTAL=     0.1258E+07
 function value    1257812.5    

-------------------------------------------------------------------------------
             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     1.706     1.643
Bond angles  : others                          4936     2.472     1.576
Torsion angles, period  1. refined              316     6.212     5.000
Torsion angles, period  2. refined              132    29.815    23.258
Torsion angles, period  3. refined              350    13.373    15.000
Torsion angles, period  4. refined               10    16.617    15.000
Chiral centres: refined atoms                   326     0.084     0.200
Planar groups: refined atoms                   2920     0.010     0.020
Planar groups: others                           554     0.014     0.020
VDW repulsions: refined_atoms                   572     0.240     0.200
VDW repulsions.others                          2086     0.221     0.200
VDW; torsion: refined_atoms                    1304     0.178     0.200
VDW; torsion.others                             997     0.077     0.200
HBOND: refined_atoms                            232     0.178     0.200
HBOND.others                                      1     0.078     0.200
Metal-ion: refined_atoms                         16     0.071     0.200
VDW repulsions: symmetry: refined_atoms          17     0.294     0.200
VDW repulsions: symmetry: others                 42     0.264     0.200
HBOND: symmetry: refined_atoms                   22     0.273     0.200
M. chain bond B values: refined atoms          1270     1.811     2.263
M. chain bond B values: others                 1269     1.810     2.263
M. chain angle B values: refined atoms         1584     2.288     3.393
M. chain angle B values: others                1585     2.288     3.394
S. chain bond B values: refined atoms          1231     2.735     2.492
S. chain bond B values: others                 1231     2.735     2.494
S. chain angle B values: refined atoms         1821     3.813     3.647
S. chain angle B values: others                1821     3.812     3.648
Long range B values: refined atoms             3090     4.953    28.715
Long range B values: others                    3091     4.953    28.725
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0596, B  =   -0.0160
Partial structure    1: scale =     0.4200, B  =   48.6923
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.89 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.026    2240 100.00   643.7   666.0  0.17  0.15     123   631.7   637.2  0.21  0.19
 0.079    3775  99.97   594.2   563.3  0.15  0.14     216   564.4   529.1  0.18  0.17
 0.131    4832  99.74   335.3   324.1  0.17  0.16     238   345.0   338.0  0.19  0.18
 0.184    5576  99.22   224.0   219.9  0.15  0.14     306   231.1   223.6  0.18  0.17
 0.236    6264  98.70   156.6   152.3  0.16  0.14     317   157.7   152.0  0.20  0.17
 0.289    6825  98.12    97.1    98.0  0.19  0.16     371    99.4   100.6  0.23  0.20
 0.341    7354  97.43    62.1    64.9  0.24  0.22     379    64.9    67.3  0.25  0.22
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0264   1539   0.906    702   0.838   2241   0.885  0.930  0.9597  0.9672  0.9076  0.9357
  0.0788   3068   0.917    707   0.833   3775   0.901  1.025  0.9626  0.9733  0.9190  0.9539
  0.1313   4111   0.887    721   0.800   4832   0.874  0.990  0.9583  0.9610  0.9176  0.9363
  0.1837   4893   0.903    683   0.800   5576   0.890  0.995  0.9597  0.9672  0.9086  0.9483
  0.2362   5597   0.880    667   0.791   6264   0.871  0.996  0.9501  0.9589  0.9046  0.9415
  0.2886   6168   0.829    657   0.718   6825   0.819  0.934  0.9253  0.9345  0.8739  0.9174
  0.3411   6717   0.787    646   0.690   7363   0.778  0.860  0.8966  0.8954  0.8477  0.8690
 $$
Resolution limits                    =     79.981     1.650
Number of used reflections           =      36875
Percentage observed                  =    98.7562
Percentage of free reflections       =     5.0225
Overall R factor                     =     0.1652
Free R factor                        =     0.1971
Average Fourier shell correlation    =     0.9452
AverageFree Fourier shell correlation=     0.9395
Overall weighted R factor            =     0.1464
Free weighted R factor               =     0.1788
Overall weighted R2 factor           =     0.1377
Free weighted R2 factor              =     0.1900
Average correlation coefficient      =     0.9238
Overall correlation coefficient      =     0.9712
Free correlation coefficient         =     0.9561
Cruickshanks DPI for coordinate error=     0.0923
DPI based on free R factor           =     0.0918
Overall figure of merit              =     0.8499
ML based su of positional parameters =     0.0656
ML based su of thermal parameters    =     1.9771
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    187141.31       18077.631       1257812.5      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.34838030    
 Actual weight    6.6245923      is applied to the X-ray term


 function value    1249103.3    

-------------------------------------------------------------------------------
             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 =     1.0606, B  =    0.0066
Partial structure    1: scale =     0.4269, B  =   50.1317
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                     =     0.1653
Free R factor                        =     0.1970
Average Fourier shell correlation    =     0.9456
AverageFree Fourier shell correlation=     0.9398
Average correlation coefficient      =     0.9242
Overall figure of merit              =     0.8513
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    186977.11       10456.101       1249103.3       1257812.5    


     CGMAT cycle number =      3

 Weight matrix   0.34822783    
 Actual weight    6.6245923      is applied to the X-ray term


 function value    1248854.4    

-------------------------------------------------------------------------------
             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 =     1.0611, B  =   -0.0201
Partial structure    1: scale =     0.4291, B  =   50.4230
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                     =     0.1652
Free R factor                        =     0.1970
Average Fourier shell correlation    =     0.9456
AverageFree Fourier shell correlation=     0.9398
Average correlation coefficient      =     0.9243
Overall figure of merit              =     0.8513
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02
 fvalues    186946.78       10408.117       1248854.4       1249103.3    


     CGMAT cycle number =      4

 Weight matrix   0.34750578    
 Actual weight    6.6245923      is applied to the X-ray term


 function value    1248872.9    

-------------------------------------------------------------------------------
             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 =     1.0610, B  =   -0.0191
Partial structure    1: scale =     0.4290, B  =   50.4947
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                     =     0.1652
Free R factor                        =     0.1971
Average Fourier shell correlation    =     0.9456
AverageFree Fourier shell correlation=     0.9398
Average correlation coefficient      =     0.9244
Overall figure of merit              =     0.8512
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02


 fvalues    186957.56       10400.879       1248865.1       1248854.4    
 fvalues    186957.56       10400.879       1248865.1       1248918.5    


     CGMAT cycle number =      5

 Weight matrix   0.34763703    
 Actual weight    6.6245923      is applied to the X-ray term


 function value    1248858.5    

-------------------------------------------------------------------------------
             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 =     1.0610, B  =   -0.0202
Partial structure    1: scale =     0.4291, B  =   50.5816
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                     =     0.1652
Free R factor                        =     0.1971
Average Fourier shell correlation    =     0.9456
AverageFree Fourier shell correlation=     0.9398
Average correlation coefficient      =     0.9244
Overall figure of merit              =     0.8513
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03
 fvalues    186950.48       10387.762       1248858.5       1248918.5    


     CGMAT cycle number =      6

 Weight matrix   0.34769374    
 Actual weight    6.6245923      is applied to the X-ray term


 function value    1248825.0    

-------------------------------------------------------------------------------
             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 =     1.0610, B  =   -0.0194
Partial structure    1: scale =     0.4290, B  =   50.5861
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                     =     0.1652
Free R factor                        =     0.1971
Average Fourier shell correlation    =     0.9456
AverageFree Fourier shell correlation=     0.9398
Average correlation coefficient      =     0.9244
Overall figure of merit              =     0.8513
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03
 fvalues    186947.31       10375.223       1248825.0       1248858.5    


     CGMAT cycle number =      7

 Weight matrix   0.34791094    
 Actual weight    6.6245923      is applied to the X-ray term


 function value    1248814.3    

-------------------------------------------------------------------------------
             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 =     1.0610, B  =   -0.0242
Partial structure    1: scale =     0.4290, B  =   50.6306
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                     =     0.1652
Free R factor                        =     0.1971
Average Fourier shell correlation    =     0.9457
AverageFree Fourier shell correlation=     0.9399
Average correlation coefficient      =     0.9244
Overall figure of merit              =     0.8514
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05
 fvalues    186947.92       10360.530       1248814.3       1248825.0    


     CGMAT cycle number =      8

 Weight matrix   0.34755537    
 Actual weight    6.6245923      is applied to the X-ray term


 function value    1248875.8    

-------------------------------------------------------------------------------
             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 =     1.0610, B  =   -0.0235
Partial structure    1: scale =     0.4288, B  =   50.6120
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.90 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1653
Free R factor                        =     0.1972
Average Fourier shell correlation    =     0.9456
AverageFree Fourier shell correlation=     0.9398
Average correlation coefficient      =     0.9243
Overall figure of merit              =     0.8513
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    186961.39       10355.938       1248790.9       1248814.3    
 fvalues    186961.39       10355.938       1248790.9       1248899.0    


     CGMAT cycle number =      9

 Weight matrix   0.34748161    
 Actual weight    6.6245923      is applied to the X-ray term


 function value    1248833.3    

-------------------------------------------------------------------------------
             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 =     1.0610, B  =   -0.0214
Partial structure    1: scale =     0.4288, B  =   50.6503
Overall anisotropic scale factors
   B11 =  -0.28 B22 =  -0.28 B33 =   0.90 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1653
Free R factor                        =     0.1972
Average Fourier shell correlation    =     0.9456
AverageFree Fourier shell correlation=     0.9398
Average correlation coefficient      =     0.9243
Overall figure of merit              =     0.8513
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02
 fvalues    186954.44       10336.435       1248833.3       1248899.0    


     CGMAT cycle number =     10

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  81.75 id.= 100.60 dev= 18.842 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                 :    57   57   78
 Minimum acceptable grid spacing:   129  129  178
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   216  216  288
 Maximuum H,K,L                 :    57   57   78
 Minimum acceptable grid spacing:   129  129  178
 Weight matrix   0.34714589    
 Actual weight    6.6245923      is applied to the X-ray term
Norm of X_ray positional gradient                42.0
Norm of Geom. positional gradient                42.0
Norm of X_ray B-factor gradient                  64.2
Norm of Geom. B-factor gradient                  64.6
Product of X_ray and Geom posit. gradients     -0.262E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.204E+08
 Cosine of angle between them                      -0.995


Residuals: XRAY=     0.1239E+07 GEOM=     0.1034E+05 TOTAL=     0.1249E+07
 function value    1248846.6    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.012     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.708     1.643
Bond angles  : others                          4936     1.585     1.576
Torsion angles, period  1. refined              316     6.184     5.000
Torsion angles, period  2. refined              132    29.874    23.258
Torsion angles, period  3. refined              350    13.350    15.000
Torsion angles, period  4. refined               10    15.933    15.000
Chiral centres: refined atoms                   326     0.084     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   570     0.241     0.200
VDW repulsions.others                          2130     0.187     0.200
VDW; torsion: refined_atoms                    1296     0.179     0.200
VDW; torsion.others                            1069     0.086     0.200
HBOND: refined_atoms                            238     0.174     0.200
HBOND.others                                      1     0.082     0.200
Metal-ion: refined_atoms                         15     0.074     0.200
VDW repulsions: symmetry: refined_atoms          17     0.295     0.200
VDW repulsions: symmetry: others                 46     0.231     0.200
HBOND: symmetry: refined_atoms                   21     0.283     0.200
M. chain bond B values: refined atoms          1270     1.797     2.269
M. chain bond B values: others                 1269     1.796     2.268
M. chain angle B values: refined atoms         1584     2.276     3.402
M. chain angle B values: others                1585     2.276     3.403
S. chain bond B values: refined atoms          1231     2.724     2.496
S. chain bond B values: others                 1231     2.723     2.497
S. chain angle B values: refined atoms         1821     3.796     3.653
S. chain angle B values: others                1821     3.795     3.654
Long range B values: refined atoms             3085     4.982    28.794
Long range B values: others                    3086     4.982    28.804
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0610, B  =   -0.0195
Partial structure    1: scale =     0.4289, B  =   50.6384
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   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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.026    2240 100.00   642.8   664.9  0.17  0.15     123   630.8   635.2  0.21  0.19
 0.079    3775  99.97   593.4   563.2  0.15  0.14     216   563.6   530.1  0.18  0.17
 0.131    4832  99.74   334.9   323.7  0.17  0.16     238   344.5   338.2  0.19  0.18
 0.184    5576  99.22   223.7   219.6  0.15  0.13     306   230.7   223.1  0.18  0.17
 0.236    6264  98.70   156.4   151.9  0.16  0.14     317   157.5   152.0  0.20  0.17
 0.289    6825  98.12    96.9    97.8  0.19  0.16     371    99.2   100.4  0.23  0.20
 0.341    7354  97.43    62.0    64.6  0.24  0.22     379    64.8    67.0  0.24  0.22
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0264   1539   0.914    702   0.843   2241   0.892  0.930  0.9609  0.9686  0.9059  0.9343
  0.0788   3068   0.921    707   0.838   3775   0.905  1.025  0.9642  0.9744  0.9197  0.9538
  0.1313   4111   0.889    721   0.802   4832   0.876  0.990  0.9589  0.9616  0.9177  0.9358
  0.1837   4893   0.902    683   0.798   5576   0.889  0.995  0.9593  0.9672  0.9081  0.9493
  0.2362   5597   0.881    667   0.793   6264   0.871  0.996  0.9504  0.9588  0.9047  0.9406
  0.2886   6168   0.833    657   0.723   6825   0.822  0.934  0.9262  0.9355  0.8736  0.9177
  0.3411   6717   0.785    646   0.686   7363   0.776  0.860  0.8957  0.8953  0.8473  0.8721
 $$
Resolution limits                    =     79.981     1.650
Number of used reflections           =      36875
Percentage observed                  =    98.7562
Percentage of free reflections       =     5.0225
Overall R factor                     =     0.1653
Free R factor                        =     0.1972
Average Fourier shell correlation    =     0.9456
AverageFree Fourier shell correlation=     0.9398
Overall weighted R factor            =     0.1468
Free weighted R factor               =     0.1787
Overall weighted R2 factor           =     0.1406
Free weighted R2 factor              =     0.1901
Average correlation coefficient      =     0.9243
Overall correlation coefficient      =     0.9709
Free correlation coefficient         =     0.9561
Cruickshanks DPI for coordinate error=     0.0924
DPI based on free R factor           =     0.0919
Overall figure of merit              =     0.8512
ML based su of positional parameters =     0.0654
ML based su of thermal parameters    =     1.9776
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02


 fvalues    186955.55       10335.589       1248822.0       1248833.3    
 fvalues    186955.55       10335.589       1248822.0       1248839.9    

    ****                          Bond angle outliers                           ****

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

A    120 MET CG    - A    120 MET CE    mod.=  81.74 id.= 100.60 dev= 18.854 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_1-65A.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     1.707     1.643
Bond angles  : others                          4936     1.585     1.576
Torsion angles, period  1. refined              316     6.184     5.000
Torsion angles, period  2. refined              132    29.874    23.258
Torsion angles, period  3. refined              350    13.350    15.000
Torsion angles, period  4. refined               10    15.917    15.000
Chiral centres: refined atoms                   326     0.084     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   570     0.241     0.200
VDW repulsions.others                          2130     0.186     0.200
VDW; torsion: refined_atoms                    1294     0.179     0.200
VDW; torsion.others                            1074     0.086     0.200
HBOND: refined_atoms                            239     0.174     0.200
HBOND.others                                      1     0.082     0.200
Metal-ion: refined_atoms                         15     0.074     0.200
VDW repulsions: symmetry: refined_atoms          17     0.296     0.200
VDW repulsions: symmetry: others                 46     0.232     0.200
HBOND: symmetry: refined_atoms                   21     0.283     0.200
M. chain bond B values: refined atoms          1270     1.797     2.269
M. chain bond B values: others                 1269     1.796     2.268
M. chain angle B values: refined atoms         1584     2.276     3.402
M. chain angle B values: others                1585     2.276     3.403
S. chain bond B values: refined atoms          1231     2.723     2.496
S. chain bond B values: others                 1231     2.723     2.497
S. chain angle B values: refined atoms         1821     3.796     3.653
S. chain angle B values: others                1821     3.795     3.654
Long range B values: refined atoms             3085     4.982    28.804
Long range B values: others                    3086     4.982    28.813
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0610, B  =   -0.0104
Partial structure    1: scale =     0.4289, B  =   50.6393
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   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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.026    2240 100.00   642.8   664.8  0.17  0.15     123   630.8   635.1  0.21  0.19
 0.079    3775  99.97   593.4   563.1  0.15  0.14     216   563.6   530.0  0.18  0.17
 0.131    4832  99.74   334.9   323.6  0.17  0.16     238   344.5   338.1  0.19  0.18
 0.184    5576  99.22   223.7   219.5  0.15  0.13     306   230.7   223.0  0.18  0.17
 0.236    6264  98.70   156.4   151.8  0.16  0.14     317   157.5   152.0  0.20  0.17
 0.289    6825  98.12    96.9    97.8  0.19  0.16     371    99.2   100.3  0.23  0.20
 0.341    7354  97.43    62.0    64.5  0.24  0.22     379    64.8    66.9  0.24  0.22
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0264   1539   0.914    702   0.843   2241   0.892  0.930  0.9608  0.9685  0.9057  0.9343
  0.0788   3068   0.921    707   0.838   3775   0.905  1.025  0.9642  0.9744  0.9197  0.9538
  0.1313   4111   0.889    721   0.802   4832   0.876  0.990  0.9589  0.9616  0.9177  0.9358
  0.1837   4893   0.901    683   0.798   5576   0.889  0.995  0.9593  0.9671  0.9080  0.9493
  0.2362   5597   0.880    667   0.793   6264   0.871  0.996  0.9504  0.9587  0.9046  0.9406
  0.2886   6168   0.833    657   0.723   6825   0.822  0.934  0.9262  0.9354  0.8736  0.9177
  0.3411   6717   0.784    646   0.685   7363   0.776  0.860  0.8956  0.8952  0.8473  0.8721
 $$
Resolution limits                    =     79.981     1.650
Number of used reflections           =      36875
Percentage observed                  =    98.7562
Percentage of free reflections       =     5.0225
Overall R factor                     =     0.1653
Free R factor                        =     0.1973
Average Fourier shell correlation    =     0.9456
AverageFree Fourier shell correlation=     0.9398
Overall weighted R factor            =     0.1469
Free weighted R factor               =     0.1788
Overall weighted R2 factor           =     0.1406
Free weighted R2 factor              =     0.1902
Average correlation coefficient      =     0.9243
Overall correlation coefficient      =     0.9709
Free correlation coefficient         =     0.9561
Cruickshanks DPI for coordinate error=     0.0924
DPI based on free R factor           =     0.0919
Overall figure of merit              =     0.8511
ML based su of positional parameters =     0.0654
ML based su of thermal parameters    =     1.9776
-----------------------------------------------------------------------------
  Time in seconds: CPU =        41.00
             Elapsed =           0.00

    ****           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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1652   0.1971   0.850      187141.   10194.3   0.0119  0.863   1.706  1.043   0.084
       1   0.1653   0.1970   0.851      186977.   10188.8   0.0117  0.847   1.694  1.034   0.085
       2   0.1652   0.1970   0.851      186947.   10188.1   0.0118  0.857   1.702  1.040   0.084
       3   0.1652   0.1971   0.851      186951.   10188.5   0.0118  0.858   1.705  1.042   0.084
       4   0.1652   0.1971   0.851      186950.   10188.6   0.0118  0.858   1.705  1.042   0.084
       5   0.1652   0.1971   0.851      186947.   10188.6   0.0118  0.859   1.706  1.042   0.084
       6   0.1652   0.1971   0.851      186948.   10188.8   0.0118  0.859   1.706  1.043   0.084
       7   0.1653   0.1972   0.851      186958.   10189.6   0.0118  0.859   1.707  1.043   0.084
       8   0.1653   0.1972   0.851      186954.   10189.5   0.0118  0.859   1.707  1.043   0.084
       9   0.1653   0.1972   0.851      186957.   10189.8   0.0118  0.859   1.708  1.043   0.084
      10   0.1653   0.1973   0.851      186963.   10190.1   0.0118  0.858   1.707  1.043   0.084
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1652   0.1653
             R free    0.1971   0.1973
     Rms BondLength    0.0119   0.0118
      Rms BondAngle    1.7064   1.7075
     Rms ChirVolume    0.0844   0.0841
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      79.2s System:    0.3s Elapsed:     1:19