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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: 13:04:42 


 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 1.78     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_1-79A.pdb
Output coordinate file. Logical name - XYZOUT actual file name - TL_step0-01A_R00_1-78A.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_1-78A.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       0.0451
  Refinement of mixed isotropic and anisotropic Bfactors
  Refinement resln        :    79.9808  1.7800
  Estimated number of reflections :      45427
  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  1.7800

  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_1-79A.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=   2.367 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=   2.577 ideal_dist=   2.320
            ch:AAA  res:  57  ASP              at:OD2 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.423 ideal_dist=   2.320
            ch:AAA  res:  59  ASP              at:OD1 .->ch:AdA  res: 503  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.331 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=   2.381 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=   1.990 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=   2.031 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=   1.934 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=   2.466 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=   2.558 ideal_dist=   2.320
            ch:AAA  res: 177  GLU              at:OE2 .->ch:AbA  res: 501  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.766 ideal_dist=   2.320
            ch:AAA  res: 183  ASN              at:O   .->ch:AcA  res: 502  CA               at:CA  .
  INFO:     link is found (not be used) dist=   2.451 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=   2.628 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=   2.440 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=   2.628 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=   2.345 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=   2.386 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=   2.363 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=   2.312 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=   2.318 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       1592
Number of   all  reflections      31486
--------------------------------------------------------------------------------
 Number of reflections in file      76614
 Number of reflections read          31486

   Current auto weighting coefficient =    6.9495440    

 mode : HKRF


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



     CGMAT cycle number =      1

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  252
 Maximuum H,K,L                 :    52   52   72
 Minimum acceptable grid spacing:   122  122  168
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  252
 Maximuum H,K,L                 :    52   52   72
 Minimum acceptable grid spacing:   122  122  168
 Weight matrix   0.29288256    
 Actual weight    6.9495440      is applied to the X-ray term
Norm of X_ray positional gradient                38.0
Norm of Geom. positional gradient                85.3
Norm of X_ray B-factor gradient                  67.7
Norm of Geom. B-factor gradient                  63.9
Product of X_ray and Geom posit. gradients     -0.219E+08
 Cosine of angle between them                      -0.455
Product of X_ray and Geom B-fact gradients     -0.192E+08
 Cosine of angle between them                      -0.894


Residuals: XRAY=     0.1085E+07 GEOM=     0.1783E+05 TOTAL=     0.1103E+07
 function value    1102713.5    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.038     0.017
Bond angles  : refined atoms                   3405     1.659     1.643
Bond angles  : others                          4936     2.470     1.576
Torsion angles, period  1. refined              316     6.241     5.000
Torsion angles, period  2. refined              132    29.984    23.258
Torsion angles, period  3. refined              350    13.314    15.000
Torsion angles, period  4. refined               10    15.891    15.000
Chiral centres: refined atoms                   326     0.084     0.200
Planar groups: refined atoms                   2920     0.010     0.020
Planar groups: others                           554     0.016     0.020
VDW repulsions: refined_atoms                   580     0.237     0.200
VDW repulsions.others                          2084     0.221     0.200
VDW; torsion: refined_atoms                    1304     0.177     0.200
VDW; torsion.others                             995     0.074     0.200
HBOND: refined_atoms                            245     0.176     0.200
HBOND.others                                      1     0.088     0.200
Metal-ion: refined_atoms                         16     0.076     0.200
VDW repulsions: symmetry: refined_atoms          17     0.306     0.200
VDW repulsions: symmetry: others                 42     0.269     0.200
HBOND: symmetry: refined_atoms                   24     0.265     0.200
M. chain bond B values: refined atoms          1270     1.807     2.240
M. chain bond B values: others                 1269     1.806     2.239
M. chain angle B values: refined atoms         1584     2.326     3.355
M. chain angle B values: others                1585     2.326     3.356
S. chain bond B values: refined atoms          1231     2.629     2.471
S. chain bond B values: others                 1231     2.629     2.473
S. chain angle B values: refined atoms         1821     3.696     3.615
S. chain angle B values: others                1821     3.696     3.616
Long range B values: refined atoms             3111     5.093    28.507
Long range B values: others                    3112     5.094    28.516
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0533, B  =   -0.0263
Partial structure    1: scale =     0.4243, B  =   54.3799
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.96 B12 =  -0.15 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.023    1813 100.00   631.4   648.0  0.18  0.15      93   605.8   612.3  0.24  0.21
 0.068    3043  99.97   657.3   637.0  0.14  0.12     171   632.4   594.6  0.17  0.16
 0.113    3849  99.90   408.9   385.6  0.17  0.16     188   421.6   408.6  0.19  0.17
 0.158    4497  99.47   266.2   265.0  0.16  0.14     235   289.5   283.6  0.20  0.18
 0.203    4987  99.08   200.1   196.6  0.15  0.13     292   208.9   206.0  0.18  0.17
 0.248    5520  98.55   142.9   141.7  0.17  0.14     270   142.9   141.6  0.21  0.19
 0.293    5904  98.08    93.4    96.9  0.20  0.17     327    94.6    98.5  0.25  0.22
$$

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

 $TABLE: Cycle    1. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle    1. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0227   1219   0.897    595   0.829   1814   0.874  0.928  0.9524  0.9631  0.8913  0.9291
  0.0678   2423   0.925    620   0.849   3043   0.909  1.008  0.9682  0.9769  0.9310  0.9575
  0.1128   3237   0.903    612   0.811   3849   0.888  1.016  0.9590  0.9648  0.9138  0.9376
  0.1579   3896   0.877    601   0.789   4497   0.865  0.967  0.9530  0.9593  0.8996  0.9425
  0.2030   4405   0.893    582   0.790   4987   0.881  0.990  0.9588  0.9664  0.9136  0.9523
  0.2480   4945   0.871    575   0.776   5520   0.861  0.973  0.9440  0.9553  0.8916  0.9374
  0.2931   5352   0.816    561   0.701   5913   0.805  0.906  0.9144  0.9290  0.8522  0.9133
 $$
Resolution limits                    =     79.981     1.780
Number of used reflections           =      29623
Percentage observed                  =    99.0917
Percentage of free reflections       =     5.0545
Overall R factor                     =     0.1586
Free R factor                        =     0.1968
Average Fourier shell correlation    =     0.9564
AverageFree Fourier shell correlation=     0.9468
Overall weighted R factor            =     0.1419
Free weighted R factor               =     0.1784
Overall weighted R2 factor           =     0.1368
Free weighted R2 factor              =     0.1890
Average correlation coefficient      =     0.9375
Overall correlation coefficient      =     0.9690
Free correlation coefficient         =     0.9509
Cruickshanks DPI for coordinate error=     0.1128
DPI based on free R factor           =     0.1102
Overall figure of merit              =     0.8633
ML based su of positional parameters =     0.0731
ML based su of thermal parameters    =     2.3306
-----------------------------------------------------------------------------
 Trying gamma equal    0.0000000    
 Trying gamma equal   5.00000007E-02
 Gamma decreased to   3.99999991E-02
 fvalues    156108.67       17829.393       1102713.5      1.00000003E+32


     CGMAT cycle number =      2

 Weight matrix   0.29947755    
 Actual weight    6.9495440      is applied to the X-ray term


 function value    1093703.1    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.002     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0531, B  =   -0.0127
Partial structure    1: scale =     0.4294, B  =   55.6230
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1587
Free R factor                        =     0.1966
Average Fourier shell correlation    =     0.9573
AverageFree Fourier shell correlation=     0.9478
Average correlation coefficient      =     0.9377
Overall figure of merit              =     0.8666
-----------------------------------------------------------------------------
 Trying gamma equal   3.99999991E-02
 Gamma decreased to   3.09090894E-02
 fvalues    155920.97       10123.493       1093703.1       1102713.5    


     CGMAT cycle number =      3

 Weight matrix   0.29908293    
 Actual weight    6.9495440      is applied to the X-ray term


 function value    1093621.3    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0528, B  =   -0.0188
Partial structure    1: scale =     0.4295, B  =   55.4754
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1586
Free R factor                        =     0.1964
Average Fourier shell correlation    =     0.9574
AverageFree Fourier shell correlation=     0.9478
Average correlation coefficient      =     0.9379
Overall figure of merit              =     0.8666
-----------------------------------------------------------------------------
 Trying gamma equal   3.09090894E-02
 Gamma decreased to   2.26446278E-02
 fvalues    155910.03       10117.585       1093621.3       1093703.1    


     CGMAT cycle number =      4

 Weight matrix   0.29909962    
 Actual weight    6.9495440      is applied to the X-ray term


 function value    1093582.6    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0527, B  =   -0.0138
Partial structure    1: scale =     0.4296, B  =   55.4384
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1585
Free R factor                        =     0.1963
Average Fourier shell correlation    =     0.9574
AverageFree Fourier shell correlation=     0.9478
Average correlation coefficient      =     0.9379
Overall figure of merit              =     0.8666
-----------------------------------------------------------------------------
 Trying gamma equal   2.26446278E-02
 Gamma decreased to   1.51314801E-02
 fvalues    155904.31       10118.703       1093582.6       1093621.3    


     CGMAT cycle number =      5

 Weight matrix   0.29931265    
 Actual weight    6.9495440      is applied to the X-ray term


 function value    1093569.5    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0526, B  =   -0.0206
Partial structure    1: scale =     0.4295, B  =   55.3561
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1585
Free R factor                        =     0.1963
Average Fourier shell correlation    =     0.9574
AverageFree Fourier shell correlation=     0.9478
Average correlation coefficient      =     0.9379
Overall figure of merit              =     0.8667
-----------------------------------------------------------------------------
 Trying gamma equal   1.51314801E-02
 Gamma decreased to   8.30134563E-03
 fvalues    155903.42       10111.906       1093569.5       1093582.6    


     CGMAT cycle number =      6

 Weight matrix   0.29914519    
 Actual weight    6.9495440      is applied to the X-ray term


 function value    1093550.1    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0527, B  =   -0.0163
Partial structure    1: scale =     0.4296, B  =   55.4050
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1585
Free R factor                        =     0.1963
Average Fourier shell correlation    =     0.9574
AverageFree Fourier shell correlation=     0.9478
Average correlation coefficient      =     0.9379
Overall figure of merit              =     0.8666
-----------------------------------------------------------------------------
 Trying gamma equal   8.30134563E-03
 Gamma decreased to   2.09213281E-03
 fvalues    155902.08       10101.721       1093550.1       1093569.5    


     CGMAT cycle number =      7

 Weight matrix   0.29861876    
 Actual weight    6.9495440      is applied to the X-ray term


 function value    1093569.4    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0528, B  =   -0.0116
Partial structure    1: scale =     0.4298, B  =   55.3308
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1585
Free R factor                        =     0.1964
Average Fourier shell correlation    =     0.9574
AverageFree Fourier shell correlation=     0.9477
Average correlation coefficient      =     0.9379
Overall figure of merit              =     0.8665
-----------------------------------------------------------------------------
 Trying gamma equal   2.09213281E-03
 Gamma decreased to   9.99999975E-05

 fvalues    155900.80       10086.331       1093525.9       1093550.1    


     CGMAT cycle number =      8

 Weight matrix   0.29874882    
 Actual weight    6.9495440      is applied to the X-ray term


 function value    1093543.9    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.002     0.017
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0532, B  =   -0.0194
Partial structure    1: scale =     0.4297, B  =   55.1444
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1585
Free R factor                        =     0.1964
Average Fourier shell correlation    =     0.9573
AverageFree Fourier shell correlation=     0.9477
Average correlation coefficient      =     0.9379
Overall figure of merit              =     0.8665
-----------------------------------------------------------------------------
 Trying gamma equal   9.99999975E-05
 Trying gamma equal   2.57579032E-02
 Gamma decreased to   2.06263214E-02


 fvalues    155904.27       10078.281       1093526.3       1093525.9    
 fvalues    155904.27       10078.281       1093526.3       1093541.8    


     CGMAT cycle number =      9

 Weight matrix   0.29859900    
 Actual weight    6.9495440      is applied to the X-ray term


 function value    1093567.4    

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

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0530, B  =   -0.0316
Partial structure    1: scale =     0.4296, B  =   55.1189
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 B13 =  -0.00 B23 =   0.00
-----------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall R factor                     =     0.1585
Free R factor                        =     0.1963
Average Fourier shell correlation    =     0.9573
AverageFree Fourier shell correlation=     0.9477
Average correlation coefficient      =     0.9379
Overall figure of merit              =     0.8664
-----------------------------------------------------------------------------
 Trying gamma equal   2.06263214E-02
 Gamma decreased to   1.59612484E-02


 fvalues    155915.13       10057.265       1093593.3       1093541.8    
 fvalues    155915.13       10057.265       1093593.3       1093596.3    


     CGMAT cycle number =     10

 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  252
 Maximuum H,K,L                 :    52   52   72
 Minimum acceptable grid spacing:   122  122  168
 Limits of asymmetric unit      : 1.00 1.00 0.08
 Grid spacing to be used        :   192  192  252
 Maximuum H,K,L                 :    52   52   72
 Minimum acceptable grid spacing:   122  122  168
 Weight matrix   0.29820833    
 Actual weight    6.9495440      is applied to the X-ray term
Norm of X_ray positional gradient                38.1
Norm of Geom. positional gradient                38.1
Norm of X_ray B-factor gradient                  65.0
Norm of Geom. B-factor gradient                  65.5
Product of X_ray and Geom posit. gradients     -0.216E+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                      -0.996


Residuals: XRAY=     0.1084E+07 GEOM=     0.1006E+05 TOTAL=     0.1094E+07
 function value    1093623.6    

-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.664     1.643
Bond angles  : others                          4936     1.554     1.576
Torsion angles, period  1. refined              316     6.246     5.000
Torsion angles, period  2. refined              132    29.974    23.258
Torsion angles, period  3. refined              350    13.334    15.000
Torsion angles, period  4. refined               10    16.156    15.000
Chiral centres: refined atoms                   326     0.085     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   581     0.237     0.200
VDW repulsions.others                          2142     0.185     0.200
VDW; torsion: refined_atoms                    1301     0.178     0.200
VDW; torsion.others                            1062     0.083     0.200
HBOND: refined_atoms                            247     0.175     0.200
HBOND.others                                      1     0.087     0.200
Metal-ion: refined_atoms                         16     0.069     0.200
VDW repulsions: symmetry: refined_atoms          17     0.305     0.200
VDW repulsions: symmetry: others                 46     0.234     0.200
HBOND: symmetry: refined_atoms                   24     0.267     0.200
M. chain bond B values: refined atoms          1270     1.804     2.241
M. chain bond B values: others                 1269     1.803     2.240
M. chain angle B values: refined atoms         1584     2.317     3.357
M. chain angle B values: others                1585     2.317     3.357
S. chain bond B values: refined atoms          1231     2.635     2.473
S. chain bond B values: others                 1231     2.634     2.474
S. chain angle B values: refined atoms         1821     3.702     3.616
S. chain angle B values: others                1821     3.702     3.617
Long range B values: refined atoms             3115     5.068    28.509
Long range B values: others                    3116     5.069    28.519
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0528, B  =   -0.0258
Partial structure    1: scale =     0.4296, B  =   55.0492
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.023    1813 100.00   631.8   647.3  0.18  0.16      93   606.1   610.8  0.24  0.21
 0.068    3043  99.97   657.7   638.1  0.14  0.12     171   632.7   595.7  0.17  0.16
 0.113    3849  99.90   409.1   385.8  0.17  0.16     188   421.8   409.2  0.19  0.17
 0.158    4497  99.47   266.3   265.1  0.16  0.14     235   289.7   283.6  0.20  0.18
 0.203    4987  99.08   200.2   196.7  0.15  0.13     292   209.0   206.3  0.18  0.16
 0.248    5520  98.55   143.0   141.8  0.16  0.14     270   143.0   141.7  0.21  0.18
 0.293    5904  98.08    93.5    96.8  0.19  0.17     327    94.6    98.5  0.25  0.22
$$

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

 $TABLE: Cycle   10. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle   10. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0227   1219   0.904    595   0.834   1814   0.881  0.928  0.9530  0.9644  0.8887  0.9282
  0.0678   2423   0.932    620   0.856   3043   0.916  1.008  0.9697  0.9781  0.9310  0.9572
  0.1128   3237   0.904    612   0.814   3849   0.890  1.016  0.9593  0.9652  0.9139  0.9378
  0.1579   3896   0.878    601   0.790   4497   0.866  0.967  0.9537  0.9596  0.9018  0.9430
  0.2030   4405   0.894    582   0.791   4987   0.882  0.990  0.9587  0.9662  0.9135  0.9516
  0.2480   4945   0.871    575   0.777   5520   0.861  0.973  0.9441  0.9556  0.8924  0.9383
  0.2931   5352   0.824    561   0.707   5913   0.813  0.906  0.9168  0.9316  0.8516  0.9152
 $$
Resolution limits                    =     79.981     1.780
Number of used reflections           =      29623
Percentage observed                  =    99.0917
Percentage of free reflections       =     5.0545
Overall R factor                     =     0.1585
Free R factor                        =     0.1963
Average Fourier shell correlation    =     0.9573
AverageFree Fourier shell correlation=     0.9476
Overall weighted R factor            =     0.1421
Free weighted R factor               =     0.1779
Overall weighted R2 factor           =     0.1391
Free weighted R2 factor              =     0.1890
Average correlation coefficient      =     0.9379
Overall correlation coefficient      =     0.9689
Free correlation coefficient         =     0.9509
Cruickshanks DPI for coordinate error=     0.1128
DPI based on free R factor           =     0.1099
Overall figure of merit              =     0.8664
ML based su of positional parameters =     0.0723
ML based su of thermal parameters    =     2.3093
-----------------------------------------------------------------------------
 Trying gamma equal   1.59612484E-02
 Gamma decreased to   1.17202727E-02


 fvalues    155920.81       10058.190       1093636.5       1093596.3    
 fvalues    155920.81       10058.190       1093636.5       1093636.8    

 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_1-78A.mtz 




-------------------------------------------------------------------------------
             Restraint type              N restraints   Rms Delta   Av(Sigma)
Bond distances: refined atoms                  2501     0.011     0.013
Bond distances: others                         2135     0.001     0.017
Bond angles  : refined atoms                   3405     1.664     1.643
Bond angles  : others                          4936     1.554     1.576
Torsion angles, period  1. refined              316     6.246     5.000
Torsion angles, period  2. refined              132    29.975    23.258
Torsion angles, period  3. refined              350    13.337    15.000
Torsion angles, period  4. refined               10    16.169    15.000
Chiral centres: refined atoms                   326     0.085     0.200
Planar groups: refined atoms                   2920     0.009     0.020
Planar groups: others                           554     0.001     0.020
VDW repulsions: refined_atoms                   581     0.237     0.200
VDW repulsions.others                          2147     0.184     0.200
VDW; torsion: refined_atoms                    1300     0.178     0.200
VDW; torsion.others                            1065     0.083     0.200
HBOND: refined_atoms                            247     0.175     0.200
HBOND.others                                      1     0.087     0.200
Metal-ion: refined_atoms                         16     0.069     0.200
VDW repulsions: symmetry: refined_atoms          17     0.305     0.200
VDW repulsions: symmetry: others                 47     0.232     0.200
HBOND: symmetry: refined_atoms                   24     0.267     0.200
M. chain bond B values: refined atoms          1270     1.803     2.241
M. chain bond B values: others                 1269     1.802     2.240
M. chain angle B values: refined atoms         1584     2.317     3.356
M. chain angle B values: others                1585     2.317     3.357
S. chain bond B values: refined atoms          1231     2.634     2.472
S. chain bond B values: others                 1231     2.634     2.473
S. chain angle B values: refined atoms         1821     3.701     3.616
S. chain angle B values: others                1821     3.701     3.617
Long range B values: refined atoms             3114     5.066    28.504
Long range B values: others                    3115     5.067    28.513
-------------------------------------------------------------------------------

-----------------------------------------------------------------------------
Overall scale should be multiplied by       1.0000
Overall               : scale =     1.0526, B  =   -0.0304
Partial structure    1: scale =     0.4296, B  =   54.9503
Overall anisotropic scale factors
   B11 =  -0.29 B22 =  -0.29 B33 =   0.95 B12 =  -0.15 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:
$$
M(4SSQ/LL) NR_used %_obs M(Fo_used) M(Fc_used) Rf_used WR_used
NR_free M(Fo_free) M(Fc_free) Rf_free   WR_free $$
$$
 0.023    1813 100.00   631.9   647.3  0.18  0.16      93   606.2   610.9  0.24  0.21
 0.068    3043  99.97   657.8   638.2  0.14  0.12     171   632.8   595.7  0.17  0.16
 0.113    3849  99.90   409.2   385.9  0.17  0.16     188   421.9   409.3  0.19  0.17
 0.158    4497  99.47   266.4   265.2  0.16  0.14     235   289.7   283.7  0.20  0.18
 0.203    4987  99.08   200.3   196.7  0.15  0.13     292   209.0   206.4  0.18  0.16
 0.248    5520  98.55   143.0   141.9  0.16  0.14     270   143.0   141.7  0.21  0.18
 0.293    5904  98.08    93.5    96.9  0.19  0.17     327    94.7    98.6  0.25  0.22
$$

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

 $TABLE: Cycle   11. FSC and  Fom(-acentric, centric, overall v resln:
 $GRAPHS:Cycle   11. M(Fom) v. resln :N:1,3,5,7,8,9,10,11,12:
 $$
 <4SSQ/LL> NREFa  FOMa  NREFc FOMc NREFall FOMall  SigmaA_Fc1 FSCfree  FSCwork CorrFoFcFree CorrFoFcWork$$
 $$
  0.0227   1219   0.905    595   0.834   1814   0.881  0.928  0.9531  0.9644  0.8889  0.9282
  0.0678   2423   0.931    620   0.856   3043   0.916  1.008  0.9696  0.9781  0.9310  0.9572
  0.1128   3237   0.904    612   0.814   3849   0.890  1.016  0.9592  0.9652  0.9139  0.9377
  0.1579   3896   0.878    601   0.791   4497   0.866  0.967  0.9537  0.9597  0.9019  0.9430
  0.2030   4405   0.894    582   0.791   4987   0.882  0.990  0.9587  0.9662  0.9135  0.9516
  0.2480   4945   0.871    575   0.777   5520   0.861  0.973  0.9440  0.9555  0.8923  0.9383
  0.2931   5352   0.824    561   0.707   5913   0.813  0.906  0.9167  0.9316  0.8513  0.9152
 $$
Resolution limits                    =     79.981     1.780
Number of used reflections           =      29623
Percentage observed                  =    99.0917
Percentage of free reflections       =     5.0545
Overall R factor                     =     0.1585
Free R factor                        =     0.1963
Average Fourier shell correlation    =     0.9573
AverageFree Fourier shell correlation=     0.9476
Overall weighted R factor            =     0.1421
Free weighted R factor               =     0.1778
Overall weighted R2 factor           =     0.1392
Free weighted R2 factor              =     0.1889
Average correlation coefficient      =     0.9379
Overall correlation coefficient      =     0.9689
Free correlation coefficient         =     0.9509
Cruickshanks DPI for coordinate error=     0.1128
DPI based on free R factor           =     0.1099
Overall figure of merit              =     0.8664
ML based su of positional parameters =     0.0723
ML based su of thermal parameters    =     2.3093
-----------------------------------------------------------------------------
  Time in seconds: CPU =        33.75
             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:
$$
    Ncyc    Rfact    Rfree     FOM      -LL     -LLfree  rmsBOND  zBOND rmsANGL  zANGL rmsCHIRAL $$
$$
       0   0.1586   0.1968   0.863      156109.    8587.3   0.0114  0.814   1.659  1.006   0.084
       1   0.1587   0.1966   0.867      155921.    8581.9   0.0113  0.806   1.645  0.996   0.085
       2   0.1586   0.1964   0.867      155910.    8581.8   0.0114  0.819   1.657  1.005   0.085
       3   0.1585   0.1963   0.867      155904.    8581.7   0.0115  0.821   1.661  1.007   0.085
       4   0.1585   0.1963   0.867      155903.    8582.0   0.0115  0.822   1.662  1.008   0.085
       5   0.1585   0.1963   0.867      155902.    8582.2   0.0115  0.823   1.663  1.008   0.085
       6   0.1585   0.1964   0.866      155907.    8582.9   0.0115  0.823   1.663  1.009   0.085
       7   0.1585   0.1964   0.866      155905.    8583.4   0.0115  0.822   1.664  1.009   0.085
       8   0.1585   0.1963   0.866      155911.    8584.1   0.0115  0.822   1.664  1.009   0.085
       9   0.1585   0.1963   0.866      155919.    8584.6   0.0115  0.822   1.664  1.010   0.085
      10   0.1585   0.1963   0.866      155927.    8585.3   0.0115  0.822   1.664  1.010   0.085
 $$
 $TEXT:Result: $$ Final results $$
                      Initial    Final
           R factor    0.1586   0.1585
             R free    0.1968   0.1963
     Rms BondLength    0.0114   0.0115
      Rms BondAngle    1.6593   1.6639
     Rms ChirVolume    0.0844   0.0845
 $$
 Harvest: NO PNAME_KEYWRD given - no deposit file created

 Refmac:  End of Refmac_5.8.0258   
Times: User:      71.9s System:    0.2s Elapsed:     1:12