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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: 13:19:22 


 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 1.75     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_1-76A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-75A.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_1-75A.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       0.0466
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.7500
  Estimated number of reflections :      47846
  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  1.7500

  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_1-76A.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=   2.357 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=   2.581 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=   2.417 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=   2.378 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=   1.996 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=   2.043 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=   1.938 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=   2.458 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=   2.564 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=   2.747 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=   2.448 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=   2.389 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=   2.633 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=   2.436 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=   2.642 ideal_dist=   2.320
            ch:AAA  res: 190  GLU              at:OE2 .->ch:AcA  res: 502  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.347 ideal_dist=   2.320
            ch:AAA  res: 193  TYR              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.388 ideal_dist=   2.320
            ch:AAA  res: 194  THR              at:OG1 .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.372 ideal_dist=   2.320
            ch:AAA  res: 194  THR              at:O   .->ch:AeA  res: 504  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.310 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=   2.325 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       1680
Number of   all  reflections      33098
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          33098

   Current auto weighting coefficient =    6.8746705    

 mode : HKRF


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



     CGMAT cycle number =      1

    ****                              VDW outliers                              ****

VDW deviations from the ideal >10.000Sigma or dist <  1.000 will be monitored

A      5 SER H   . - A   1101 DMS H21 . mod.= 0.998 id.= 2.400 dev= -1.40 sig.= 0.20 sym.=  1  0  0  0 ncs   1 type =  1

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  264
 Maximuum H,K,L                 :    53   53   74
 Minimum acceptable grid spacing:   123  123  170
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  264
 Maximuum H,K,L                 :    53   53   74
 Minimum acceptable grid spacing:   123  123  170
 Weight matrix   0.30289835    
 Actual weight    6.8746705      is applied to the X-ray term
Norm of X_ray positional gradient                39.7
Norm of Geom. positional gradient                85.9
Norm of X_ray B-factor gradient                  70.4
Norm of Geom. B-factor gradient                  62.8
Product of X_ray and Geom posit. gradients     -0.232E+08
 Cosine of angle between them                      -0.458
Product of X_ray and Geom B-fact gradients     -0.188E+08
 Cosine of angle between them                      -0.859


Residuals: XRAY=     0.1119E+07 GEOM=     0.1784E+05 TOTAL=     0.1137E+07
 function value    1136697.0    

-------------------------------------------------------------------------------
             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     1.667     1.643
Bond angles  : others                          4936     2.471     1.576
Torsion angles, period  1. refined              316     6.229     5.000
Torsion angles, period  2. refined              132    29.973    23.258
Torsion angles, period  3. refined              350    13.398    15.000
Torsion angles, period  4. refined               10    16.426    15.000
Chiral centres: refined atoms                   326     0.084     0.200
Planar groups: refined atoms                   2920     0.010     0.020
Planar groups: others                           554     0.015     0.020
VDW repulsions: refined_atoms                   581     0.238     0.200
VDW repulsions.others                          2077     0.221     0.200
VDW; torsion: refined_atoms                    1301     0.178     0.200
VDW; torsion.others                             997     0.075     0.200
HBOND: refined_atoms                            244     0.174     0.200
HBOND.others                                      1     0.078     0.200
Metal-ion: refined_atoms                         17     0.067     0.200
VDW repulsions: symmetry: refined_atoms          17     0.303     0.200
VDW repulsions: symmetry: others                 44     0.260     0.200
HBOND: symmetry: refined_atoms                   23     0.270     0.200
M. chain bond B values: refined atoms          1270     1.793     2.242
M. chain bond B values: others                 1269     1.793     2.241
M. chain angle B values: refined atoms         1584     2.290     3.358
M. chain angle B values: others                1585     2.290     3.359
S. chain bond B values: refined atoms          1231     2.645     2.472
S. chain bond B values: others                 1231     2.645     2.473
S. chain angle B values: refined atoms         1821     3.712     3.615
S. chain angle B values: others                1821     3.712     3.617
Long range B values: refined atoms             3112     5.014    28.516
Long range B values: others                    3112     5.013    28.512
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0529, B  =   -0.0288
Partial structure    1: scale =     0.4210, B  =   52.4035
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.94 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.023    1901 100.00   637.0   655.8  0.17  0.15      98   624.8   628.1  0.22  0.20
 0.070    3184  99.97   647.3   623.3  0.14  0.13     184   608.7   575.9  0.17  0.16
 0.117    4064  99.88   391.3   371.1  0.17  0.16     195   405.3   389.7  0.18  0.17
 0.163    4705  99.40   254.3   253.4  0.16  0.14     254   270.1   266.9  0.20  0.19
 0.210    5270  99.00   192.8   188.5  0.15  0.13     298   202.6   198.0  0.18  0.16
 0.257    5786  98.46   131.6   131.1  0.17  0.14     290   133.6   132.0  0.21  0.19
 0.303    6190  97.96    85.7    89.3  0.21  0.18     345    84.0    88.0  0.26  0.23
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0235   1284   0.900    618   0.834   1902   0.879  0.930  0.9557  0.9650  0.9000  0.9325
  0.0701   2543   0.924    641   0.839   3184   0.907  1.014  0.9668  0.9763  0.9294  0.9568
  0.1167   3425   0.899    639   0.812   4064   0.885  1.010  0.9589  0.9633  0.9114  0.9346
  0.1633   4094   0.883    611   0.796   4705   0.871  0.972  0.9520  0.9601  0.9047  0.9439
  0.2100   4661   0.893    609   0.792   5270   0.881  0.993  0.9584  0.9658  0.9124  0.9514
  0.2566   5200   0.863    586   0.761   5786   0.853  0.965  0.9447  0.9521  0.8996  0.9346
  0.3032   5615   0.806    584   0.681   6199   0.794  0.890  0.8987  0.9202  0.8283  0.9026
 $$
Resolution limits                    =     79.981     1.750
Number of used reflections           =      31109
Percentage observed                  =    99.0241
Percentage of free reflections       =     5.0802
Overall R factor                     =     0.1599
Free R factor                        =     0.1961
Average Fourier shell correlation    =     0.9540
AverageFree Fourier shell correlation=     0.9435
Overall weighted R factor            =     0.1428
Free weighted R factor               =     0.1775
Overall weighted R2 factor           =     0.1369
Free weighted R2 factor              =     0.1880
Average correlation coefficient      =     0.9346
Overall correlation coefficient      =     0.9697
Free correlation coefficient         =     0.9526
Cruickshanks DPI for coordinate error=     0.1076
DPI based on free R factor           =     0.1054
Overall figure of merit              =     0.8601
ML based su of positional parameters =     0.0715
ML based su of thermal parameters    =     2.2526
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    162751.09       17836.840       1136697.0      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.30781084    
 Actual weight    6.8746705      is applied to the X-ray term


 function value    1127811.1    

-------------------------------------------------------------------------------
             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 =     1.0526, B  =   -0.0102
Partial structure    1: scale =     0.4211, B  =   52.2360
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.94 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1600
Free R factor                        =     0.1954
Average Fourier shell correlation    =     0.9549
AverageFree Fourier shell correlation=     0.9445
Average correlation coefficient      =     0.9350
Overall figure of merit              =     0.8626
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    162569.19       10201.466       1127811.1       1136697.0    


     CGMAT cycle number =      3

 Weight matrix   0.30810148    
 Actual weight    6.8746705      is applied to the X-ray term


 function value    1127711.6    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0521, B  =   -0.0286
Partial structure    1: scale =     0.4210, B  =   51.9697
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.94 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1599
Free R factor                        =     0.1950
Average Fourier shell correlation    =     0.9549
AverageFree Fourier shell correlation=     0.9446
Average correlation coefficient      =     0.9351
Overall figure of merit              =     0.8629
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02
 fvalues    162556.47       10189.471       1127711.6       1127811.1    


     CGMAT cycle number =      4

 Weight matrix   0.30767292    
 Actual weight    6.8746705      is applied to the X-ray term


 function value    1127710.1    

-------------------------------------------------------------------------------
             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 =     1.0520, B  =   -0.0100
Partial structure    1: scale =     0.4210, B  =   51.9281
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.94 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1598
Free R factor                        =     0.1949
Average Fourier shell correlation    =     0.9549
AverageFree Fourier shell correlation=     0.9446
Average correlation coefficient      =     0.9352
Overall figure of merit              =     0.8628
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02
 fvalues    162554.92       10198.578       1127710.1       1127711.6    


     CGMAT cycle number =      5

 Weight matrix   0.30803543    
 Actual weight    6.8746705      is applied to the X-ray term


 function value    1127662.5    

-------------------------------------------------------------------------------
             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 =     1.0521, B  =   -0.0136
Partial structure    1: scale =     0.4211, B  =   51.8680
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.94 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1598
Free R factor                        =     0.1949
Average Fourier shell correlation    =     0.9550
AverageFree Fourier shell correlation=     0.9447
Average correlation coefficient      =     0.9352
Overall figure of merit              =     0.8629
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03
 fvalues    162549.16       10190.627       1127662.5       1127710.1    


     CGMAT cycle number =      6

 Weight matrix   0.30786741    
 Actual weight    6.8746705      is applied to the X-ray term


 function value    1127680.0    

-------------------------------------------------------------------------------
             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 =     1.0519, B  =   -0.0128
Partial structure    1: scale =     0.4211, B  =   51.8722
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.94 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1598
Free R factor                        =     0.1948
Average Fourier shell correlation    =     0.9550
AverageFree Fourier shell correlation=     0.9447
Average correlation coefficient      =     0.9352
Overall figure of merit              =     0.8629
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03


 fvalues    162555.92       10180.797       1127721.4       1127662.5    

 fvalues    162555.92       10180.797       1127712.9       1127699.1    
 fvalues    162555.92       10180.797       1127712.9       1127699.1    


     CGMAT cycle number =      7

 Weight matrix   0.30797699    
 Actual weight    6.8746705      is applied to the X-ray term


 function value    1127742.9    

-------------------------------------------------------------------------------
             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 =     1.0516, B  =   -0.0210
Partial structure    1: scale =     0.4212, B  =   51.9381
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.94 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1598
Free R factor                        =     0.1948
Average Fourier shell correlation    =     0.9550
AverageFree Fourier shell correlation=     0.9447
Average correlation coefficient      =     0.9352
Overall figure of merit              =     0.8630
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05


 fvalues    162565.72       10176.489       1127796.0       1127699.1    

 fvalues    162565.72       10176.489       1127793.5       1127762.3    
 fvalues    162565.72       10176.489       1127793.5       1127762.3    


     CGMAT cycle number =      8

 Weight matrix   0.30830276    
 Actual weight    6.8746705      is applied to the X-ray term


 function value    1127769.5    

-------------------------------------------------------------------------------
             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 =     1.0514, B  =   -0.0304
Partial structure    1: scale =     0.4212, B  =   51.9901
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.94 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1598
Free R factor                        =     0.1948
Average Fourier shell correlation    =     0.9550
AverageFree Fourier shell correlation=     0.9447
Average correlation coefficient      =     0.9352
Overall figure of merit              =     0.8630
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    162572.25       10172.618       1127804.1       1127762.3    

 fvalues    162572.25       10172.618       1127820.5       1127803.3    
 fvalues    162572.25       10172.618       1127820.5       1127803.3    


     CGMAT cycle number =      9

 Weight matrix   0.30816856    
 Actual weight    6.8746705      is applied to the X-ray term


 function value    1127784.8    

-------------------------------------------------------------------------------
             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 =     1.0514, B  =   -0.0281
Partial structure    1: scale =     0.4212, B  =   52.0280
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.94 B12 =  -0.14 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1598
Free R factor                        =     0.1948
Average Fourier shell correlation    =     0.9550
AverageFree Fourier shell correlation=     0.9447
Average correlation coefficient      =     0.9352
Overall figure of merit              =     0.8630
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02
 fvalues    162569.55       10172.652       1127784.8       1127803.3    


     CGMAT cycle number =     10

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  264
 Maximuum H,K,L                 :    53   53   74
 Minimum acceptable grid spacing:   123  123  170
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  264
 Maximuum H,K,L                 :    53   53   74
 Minimum acceptable grid spacing:   123  123  170
 Weight matrix   0.30757877    
 Actual weight    6.8746705      is applied to the X-ray term
Norm of X_ray positional gradient                39.2
Norm of Geom. positional gradient                39.2
Norm of X_ray B-factor gradient                  65.1
Norm of Geom. B-factor gradient                  65.2
Product of X_ray and Geom posit. gradients     -0.228E+08
 Cosine of angle between them                      -1.000
Product of X_ray and Geom B-fact gradients     -0.210E+08
 Cosine of angle between them                      -0.999


Residuals: XRAY=     0.1118E+07 GEOM=     0.1017E+05 TOTAL=     0.1128E+07
 function value    1127814.0    

-------------------------------------------------------------------------------
             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
Bond angles  : refined atoms                   3405     1.676     1.643
Bond angles  : others                          4936     1.560     1.576
Torsion angles, period  1. refined              316     6.237     5.000
Torsion angles, period  2. refined              132    29.994    23.258
Torsion angles, period  3. refined              350    13.357    15.000
Torsion angles, period  4. refined               10    16.151    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                   577     0.239     0.200
VDW repulsions.others                          2127     0.189     0.200
VDW; torsion: refined_atoms                    1303     0.178     0.200
VDW; torsion.others                            1011     0.086     0.200
HBOND: refined_atoms                            239     0.177     0.200
HBOND.others                                      1     0.069     0.200
Metal-ion: refined_atoms                         17     0.066     0.200
VDW repulsions: symmetry: refined_atoms          18     0.295     0.200
VDW repulsions: symmetry: others                 47     0.232     0.200
HBOND: symmetry: refined_atoms                   23     0.270     0.200
M. chain bond B values: refined atoms          1270     1.810     2.243
M. chain bond B values: others                 1269     1.810     2.242
M. chain angle B values: refined atoms         1584     2.294     3.360
M. chain angle B values: others                1585     2.294     3.360
S. chain bond B values: refined atoms          1231     2.661     2.470
S. chain bond B values: others                 1231     2.660     2.471
S. chain angle B values: refined atoms         1821     3.729     3.613
S. chain angle B values: others                1821     3.729     3.614
Long range B values: refined atoms             3104     4.998    28.483
Long range B values: others                    3105     4.998    28.493
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0513, B  =   -0.0164
Partial structure    1: scale =     0.4212, B  =   52.0387
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.94 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.023    1901 100.00   638.0   656.3  0.17  0.15      98   625.7   630.2  0.22  0.20
 0.070    3184  99.97   648.3   624.0  0.14  0.13     184   609.6   576.5  0.17  0.16
 0.117    4064  99.88   391.9   371.2  0.17  0.16     195   405.9   389.9  0.18  0.17
 0.163    4705  99.40   254.7   253.4  0.16  0.14     254   270.5   267.4  0.20  0.19
 0.210    5270  99.00   193.0   188.6  0.15  0.13     298   202.9   197.9  0.18  0.16
 0.257    5786  98.46   131.8   131.2  0.17  0.15     290   133.8   131.9  0.20  0.19
 0.303    6190  97.96    85.8    89.3  0.21  0.18     345    84.2    88.2  0.26  0.23
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0235   1284   0.910    618   0.842   1902   0.888  0.930  0.9582  0.9668  0.9024  0.9325
  0.0701   2543   0.930    641   0.847   3184   0.913  1.014  0.9685  0.9774  0.9302  0.9564
  0.1167   3425   0.901    639   0.814   4064   0.888  1.010  0.9596  0.9640  0.9126  0.9349
  0.1633   4094   0.884    611   0.798   4705   0.873  0.972  0.9526  0.9605  0.9067  0.9445
  0.2100   4661   0.893    609   0.794   5270   0.882  0.993  0.9586  0.9658  0.9130  0.9510
  0.2566   5200   0.861    586   0.759   5786   0.850  0.965  0.9436  0.9509  0.8988  0.9333
  0.3032   5615   0.813    584   0.688   6199   0.801  0.890  0.9028  0.9241  0.8307  0.9066
 $$
Resolution limits                    =     79.981     1.750
Number of used reflections           =      31109
Percentage observed                  =    99.0241
Percentage of free reflections       =     5.0802
Overall R factor                     =     0.1598
Free R factor                        =     0.1948
Average Fourier shell correlation    =     0.9550
AverageFree Fourier shell correlation=     0.9447
Overall weighted R factor            =     0.1428
Free weighted R factor               =     0.1763
Overall weighted R2 factor           =     0.1373
Free weighted R2 factor              =     0.1866
Average correlation coefficient      =     0.9352
Overall correlation coefficient      =     0.9697
Free correlation coefficient         =     0.9533
Cruickshanks DPI for coordinate error=     0.1076
DPI based on free R factor           =     0.1047
Overall figure of merit              =     0.8629
ML based su of positional parameters =     0.0708
ML based su of thermal parameters    =     2.2377
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02


 fvalues    162571.58       10172.330       1127813.0       1127784.8    

 fvalues    162571.58       10172.330       1127781.0       1127798.4    
 fvalues    162571.58       10172.330       1127781.0       1127798.4    

 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_1-75A.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     1.676     1.643
Bond angles  : others                          4936     1.560     1.576
Torsion angles, period  1. refined              316     6.237     5.000
Torsion angles, period  2. refined              132    29.994    23.258
Torsion angles, period  3. refined              350    13.357    15.000
Torsion angles, period  4. refined               10    16.151    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                   577     0.239     0.200
VDW repulsions.others                          2127     0.189     0.200
VDW; torsion: refined_atoms                    1303     0.178     0.200
VDW; torsion.others                            1012     0.086     0.200
HBOND: refined_atoms                            239     0.177     0.200
HBOND.others                                      1     0.069     0.200
Metal-ion: refined_atoms                         17     0.066     0.200
VDW repulsions: symmetry: refined_atoms          18     0.295     0.200
VDW repulsions: symmetry: others                 47     0.232     0.200
HBOND: symmetry: refined_atoms                   23     0.270     0.200
M. chain bond B values: refined atoms          1270     1.810     2.243
M. chain bond B values: others                 1269     1.810     2.242
M. chain angle B values: refined atoms         1584     2.294     3.360
M. chain angle B values: others                1585     2.294     3.360
S. chain bond B values: refined atoms          1231     2.661     2.470
S. chain bond B values: others                 1231     2.660     2.471
S. chain angle B values: refined atoms         1821     3.729     3.613
S. chain angle B values: others                1821     3.729     3.614
Long range B values: refined atoms             3104     4.998    28.483
Long range B values: others                    3105     4.998    28.492
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0514, B  =   -0.0276
Partial structure    1: scale =     0.4212, B  =   52.0552
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.94 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.023    1901 100.00   637.9   656.3  0.17  0.15      98   625.7   630.3  0.22  0.20
 0.070    3184  99.97   648.2   624.1  0.14  0.13     184   609.6   576.6  0.17  0.16
 0.117    4064  99.88   391.9   371.4  0.17  0.16     195   405.9   390.0  0.18  0.17
 0.163    4705  99.40   254.7   253.6  0.16  0.14     254   270.5   267.5  0.20  0.19
 0.210    5270  99.00   193.0   188.8  0.15  0.13     298   202.9   198.0  0.18  0.16
 0.257    5786  98.46   131.8   131.3  0.17  0.15     290   133.8   132.0  0.20  0.19
 0.303    6190  97.96    85.8    89.3  0.21  0.18     345    84.2    88.3  0.26  0.23
$$

    ****                      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:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0235   1284   0.910    618   0.842   1902   0.888  0.930  0.9582  0.9668  0.9024  0.9325
  0.0701   2543   0.930    641   0.847   3184   0.913  1.014  0.9685  0.9775  0.9302  0.9564
  0.1167   3425   0.901    639   0.814   4064   0.888  1.010  0.9596  0.9640  0.9126  0.9349
  0.1633   4094   0.884    611   0.798   4705   0.873  0.972  0.9527  0.9605  0.9067  0.9445
  0.2100   4661   0.893    609   0.794   5270   0.882  0.993  0.9587  0.9659  0.9130  0.9510
  0.2566   5200   0.861    586   0.760   5786   0.851  0.965  0.9436  0.9510  0.8988  0.9333
  0.3032   5615   0.814    584   0.688   6199   0.802  0.890  0.9029  0.9242  0.8307  0.9066
 $$
Resolution limits                    =     79.981     1.750
Number of used reflections           =      31109
Percentage observed                  =    99.0241
Percentage of free reflections       =     5.0802
Overall R factor                     =     0.1598
Free R factor                        =     0.1948
Average Fourier shell correlation    =     0.9550
AverageFree Fourier shell correlation=     0.9447
Overall weighted R factor            =     0.1428
Free weighted R factor               =     0.1763
Overall weighted R2 factor           =     0.1373
Free weighted R2 factor              =     0.1866
Average correlation coefficient      =     0.9352
Overall correlation coefficient      =     0.9697
Free correlation coefficient         =     0.9533
Cruickshanks DPI for coordinate error=     0.1076
DPI based on free R factor           =     0.1047
Overall figure of merit              =     0.8630
ML based su of positional parameters =     0.0708
ML based su of thermal parameters    =     2.2377
-----------------------------------------------------------------------------
  Time in seconds: CPU =        38.85
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1599   0.1961   0.860      162751.    8983.3   0.0116  0.831   1.667  1.013   0.084
       1   0.1600   0.1954   0.863      162569.    8977.5   0.0115  0.824   1.657  1.007   0.084
       2   0.1599   0.1950   0.863      162556.    8976.8   0.0117  0.835   1.669  1.015   0.084
       3   0.1598   0.1949   0.863      162555.    8976.7   0.0117  0.837   1.673  1.018   0.084
       4   0.1598   0.1949   0.863      162549.    8976.6   0.0117  0.837   1.675  1.019   0.084
       5   0.1598   0.1948   0.863      162553.    8976.8   0.0117  0.838   1.676  1.019   0.084
       6   0.1598   0.1948   0.863      162563.    8977.4   0.0117  0.838   1.676  1.019   0.084
       7   0.1598   0.1948   0.863      162567.    8977.8   0.0117  0.838   1.676  1.020   0.084
       8   0.1598   0.1948   0.863      162570.    8977.8   0.0117  0.838   1.676  1.020   0.084
       9   0.1598   0.1948   0.863      162574.    8977.9   0.0117  0.838   1.676  1.020   0.084
      10   0.1598   0.1948   0.863      162569.    8977.8   0.0117  0.838   1.676  1.020   0.084
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1599   0.1598
             R free    0.1961   0.1948
     Rms BondLength    0.0116   0.0117
      Rms BondAngle    1.6668   1.6759
     Rms ChirVolume    0.0836   0.0839
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      77.6s System:    0.2s Elapsed:     1:18