# Date 2008-01-16 Time 05:36:04 PST -0800 (1200490564.38 s)
#phil __OFF__

Command line arguments: "../800.param" "main.number_of_macro_cycles=5" "--overwrite"

HOST = firebird.lbl.gov
HOSTTYPE = x86_64-linux
USER = phzwart
PID = 26905
JOB_ID = 5159
SGE_ARCH = lx24-amd64
SGE_TASK_FIRST = 1
SGE_TASK_LAST = 1330
SGE_TASK_ID = 800

-------------------------------------------------------------------------------
  PHENIX: Python-based Hierarchical ENvironment for Integrated Xtallography
  User: phzwart
-------------------------------------------------------------------------------

              phenix.refine: Macromolecular Structure Refinement

-------------------------------------------------------------------------------
Phenix developers include:
  Paul Adams, Pavel Afonine, Vicent Chen, Ian Davis, Kreshna Gopal,
  Ralf Grosse-Kunstleve, Li-Wei Hung, Robert Immormino, Tom Ioerger,
  Airlie McCoy, Erik McKee, Nigel Moriarty, Reetal Pai, Randy Read,
  Jane Richardson, David Richardson, Tod Romo, Jim Sacchettini,
  Nicholas Sauter, Jacob Smith, Laurent Storoni, Tom Terwilliger,
  Peter Zwart
Phenix home page:
  http://www.phenix-online.org/
-------------------------------------------------------------------------------

-------------------------------------------------------------------------------
Phenix components are copyrighted by:
  - Lawrence Berkeley National Laboratory
  - Los Alamos National Laboratory
  - University of Cambridge
  - Duke University
  - Texas Agricultural Experiment Station &
    Texas Engineering Experiment Station
-------------------------------------------------------------------------------

-------------------------------------------------------------------------------
Major third-party components of Phenix include:
    Python, wxwidgets, wxPython, Boost, SCons, Clipper,
    CCP4 Monomer Library, CCP4 I/O libraries, PyCifRW, FFTPACK, L-BFGS
  Enter phenix.acknowledgments for details.
-------------------------------------------------------------------------------

Processing inputs. This may take a minute or two.

Command line parameter definitions:
  refinement.main.number_of_macro_cycles = 5

Working crystal symmetry after inspecting all inputs:
  Unit cell: (70.6012, 47.1647, 87.6859, 90, 90, 90)
  Space group: P 21 21 21 (No. 19)

/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb
  Monomer Library directory:
    "/net/rosie/scratch3/phzwart/CCTBX/Sources/mon_lib"
  Total number of atoms: 2823
  Number of models: 1
  Model: 0
    Number of conformers: 2
    Conformer: "A"
      Number of atoms: 2769
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
        Number of residues, atoms: 436, 436
          Classifications: {'water': 436}
          Link IDs: {None: 435}
    Conformer: "B"
      Number of atoms: 2771
      Common with "A": 2717
      Number of chains: 2
        Number of residues, atoms: 302, 2333
          Classifications: {'peptide': 302}
          Modifications used: {'COO': 1}
          Link IDs: {'PTRANS': 7, 'CIS': 1, 'TRANS': 293}
          bond proxies already assigned to first conformer: 2332
        Number of residues, atoms: 438, 438
          Classifications: {'water': 438}
          Link IDs: {None: 437}
  Time building chain proxies: 3.26, per 1000 atoms: 1.15


================================== X-ray data =================================

F-obs:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA

R-free flags:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:FOBS,SIGMA
Observation type: xray.amplitude
Type of data: double, size=19589
Type of sigmas: double, size=19589
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.6012, 47.1647, 87.6859, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1092 2.01017
Completeness in resolution range: 0.976861
Completeness with d_max=infinity: 0.973754

Number of F-obs in resolution range:                   19589
Number of F-obs <= 0:                                  0
Refinement resolution range: d_max =  15.1092
                             d_min =   2.0102

Miller array info: /net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns:TEST
Observation type: None
Type of data: int, size=19589
Type of sigmas: None
Number of Miller indices: 19589
Anomalous flag: False
Unit cell: (70.6012, 47.1647, 87.6859, 90, 90, 90)
Space group: P 21 21 21 (No. 19)
Systematic absences: 0
Centric reflections: 2427
Resolution range: 15.1092 2.01017
Completeness in resolution range: 0.976861
Completeness with d_max=infinity: 0.973754

Test (R-free flags) flag value: 1

Number of work/free reflections by resolution:
                                         work  free  %free
  bin  1: 15.1096 -  4.3006 [2110/2133]  1897   213  10.1%
  bin  2:  4.3006 -  3.4266 [2025/2045]  1824   201   9.9%
  bin  3:  3.4266 -  2.9973 [2003/2022]  1805   198   9.9%
  bin  4:  2.9973 -  2.7250 [1966/1996]  1766   200  10.2%
  bin  5:  2.7250 -  2.5307 [1978/1997]  1780   198  10.0%
  bin  6:  2.5307 -  2.3821 [1956/1981]  1759   197  10.1%
  bin  7:  2.3821 -  2.2632 [1938/1966]  1747   191   9.9%
  bin  8:  2.2632 -  2.1650 [1938/1974]  1745   193  10.0%
  bin  9:  2.1650 -  2.0818 [1939/1981]  1742   197  10.2%
  bin 10:  2.0818 -  2.0102 [1736/1958]  1565   171   9.9%
                                overall 17630  1959  10.0%
Writing MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_800/model_refine_data.mtz


========================== Anomalous scatterer groups =========================

All atoms refined with f_prime=0 and f_double_prime=0.

========================== Set up restraints manager ==========================

  Number of disulfides: simple=3, symmetry=0
    Simple disulfide: " SG  CYS A 168 " - " SG ACYS A 201 " distance=2.08
    Simple disulfide: " SG  CYS A 168 " - " SG BCYS A 201 " distance=1.98
    Simple disulfide: " SG  CYS A 254 " - " SG  CYS A 260 " distance=2.05
  Time building geometry restraints manager: 0.13 seconds
  Histogram of bond lengths:
        1.21 -     1.38: 943
        1.38 -     1.56: 1465
        1.56 -     1.73: 7
        1.73 -     1.90: 21
        1.90 -     2.08: 3
  Bond restraints sorted by residual:
             atom i - atom j            ideal  model  delta   weight residual
  " SG  CYS A 168 " - " SG BCYS A 201 " 2.031  1.983  0.048 2.50e+03 5.87e+00
  " C   GLN A  88 " - " N   GLN A  89 " 1.329  1.360 -0.031 5.10e+03 4.97e+00
  " SG  CYS A 168 " - " SG ACYS A 201 " 2.031  2.075 -0.044 2.50e+03 4.89e+00
  " CB  CYS A 201 " - " SG ACYS A 201 " 1.808  1.738  0.070 9.18e+02 4.46e+00
  " C   PRO A 198 " - " N   ILE A 199 " 1.329  1.301  0.028 5.10e+03 4.10e+00
  ... (remaining 2434 not shown)
  Histogram of nonbonded interaction distances:
        1.81 -     2.42: 13
        2.42 -     3.04: 2167
        3.04 -     3.66: 4581
        3.66 -     4.28: 8910
        4.28 -     4.90: 12254
  Nonbonded interactions sorted by model distance:
             atom i - atom j             model   vdw sym.op. j
  " CE BMET A  47 " - " O  BHOH Z  74 "  1.806 3.460
  " O   HOH Z  42 " - " O   HOH Z 183 "  1.933 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  50 " - " O   HOH Z  95 "  2.135 3.040 -x+1,y+1/2,-z+1/2
  " O   HOH Z  95 " - " O   HOH Z  50 "  2.135 3.040 -x+1,y-1/2,-z+1/2
  " O   HOH Z 207 " - " O   HOH Z 341 "  2.143 3.040 -x+1/2,-y+1,z+1/2
  ... (remaining 27920 not shown)
  Histogram of dihedral angle deviations from ideal:
        0.01 -    17.19: 754
       17.19 -    34.36: 62
       34.36 -    51.54: 27
       51.54 -    68.71: 23
       68.71 -    85.89: 4
  Dihedral angle restraints sorted by residual:
  " CA  PHE A 192 "
  " CB  PHE A 192 "
  " CG  PHE A 192 "
  " CD1 PHE A 192 "
      ideal   model   delta periodicty    weight residual
      90.00    7.91   82.09     2       2.50e-03 1.68e+01
  " N   PRO A  54 "
  " CG  PRO A  54 "
  " CD  PRO A  54 "
  " CB  PRO A  54 "
      ideal   model   delta periodicty    weight residual
      30.00  -27.17   57.17     3       4.44e-03 1.45e+01
  " N   PRO A 280 "
  " CA  PRO A 280 "
  " CB  PRO A 280 "
  " CG  PRO A 280 "
      ideal   model   delta periodicty    weight residual
     -25.00   38.44   56.56     3       4.44e-03 1.42e+01
  ... (remaining 867 not shown)

==================== Fixing bad ADP in input model (if any) ===================


============================== Scattering factors =============================


                ----------X-ray scattering dictionary----------                

Number of scattering types: 4
  Type Number    sf(0)   Gaussians
   S      13     15.96       2
   O     902      7.97       2
   N     437      6.97       2
   C    1471      5.97       2
  sf(0) = scattering factor at diffraction angle 0.


====================== Modifying start model if requested =====================


==================== Fixing bad ADP in input model (if any) ===================


================== Extract refinement strategy and selections =================

individual_sites       = True
rigid_body             = False
individual_adp         = True
group_adp              = False
tls                    = False
individual_occupancies = True
group_occupancies      = False
group_anomalous        = False
size = 2823

n_use            =  2823
n_use_u_iso      =  2823
n_use_u_aniso    =  0
n_grad_site      =  0
n_grad_u_iso     =  0
n_grad_u_aniso   =  0
n_grad_occupancy =  0
n_grad_fp        =  0
n_grad_fdp       =  0
n_anisotropic_flag =  0
total number of scatterers =  2823

==================== Process input NCS or/and find new NCS ====================

Using existing and finding new NCS is disabled.
Use refinement.main.ncs=true to activate it.
Look at refinement.ncs for more NCS related parameters.

=================== Write initial parameters into .eff file ===================

Writing effective parameters to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_800/model_refine_001.eff

Writing geometry restraints to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_800/model_refine_001.geo

CPU time processing inputs: 9.10


============================ Non-default parameters ===========================

A complete record of all parameters was written to the .eff file above.
Below are only the non-defaults.

#phil __ON__
refinement {
  crystal_symmetry {
    unit_cell = 70.60125 47.16465 87.68585 90 90 90
    space_group = "P 21 21 21"
  }
  input {
    pdb {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/model.pdb"
    }
    xray_data {
      file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
      labels = "FOBS,SIGMA"
      r_free_flags {
        file_name = "/net/cci-filer1/vol1/tmp/phzwart/tassos/trial/1e0w.cns"
        label = "TEST"
        test_flag_value = 1
      }
    }
  }
  output {
    prefix = "model_refine"
    serial = 1
  }
  main {
    number_of_macro_cycles = 5
  }
}
#phil __OFF__


============================= ml refinement start =============================


   ----------structure factors based statistics (before refinement)----------  


                         ----------X-ray data----------                        

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3101   r_free= 0.2985   ksol= 0.00   Bsol= 0.00   scale= 0.965    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.35 A                  |
| x-ray target function (ml) for work reflections: 6.005169                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1096 -  4.7963 0.99   1374  152 0.2717 0.2659      6.3137      6.2301|
|  2:  4.7963 -  3.8274 0.99   1308  149 0.2340 0.2253      6.3701       6.376|
|  3:  3.8274 -  3.3496 0.99   1294  142 0.2726 0.2392      6.3304      6.2873|
|  4:  3.3496 -  3.0461 0.99   1286  139 0.2800 0.3127      6.1957      6.2406|
|  5:  3.0461 -  2.8293 0.99   1265  145 0.3174 0.2604      6.0798      5.9524|
|  6:  2.8293 -  2.6634 0.99   1279  138 0.3161 0.3336      5.9829      5.9659|
|  7:  2.6634 -  2.5307 0.99   1266  145 0.3350 0.3183      5.9692      5.9745|
|  8:  2.5307 -  2.4210 0.98   1257  135 0.3415 0.3079      5.9606      5.9082|
|  9:  2.4210 -  2.3281 0.98   1247  143 0.3415 0.3189      5.8815      5.8412|
| 10:  2.3281 -  2.2480 1.00   1248  138 0.3604 0.3178      5.9083      5.7677|
| 11:  2.2480 -  2.1780 0.97   1262  140 0.3654 0.3583      5.8506      5.8603|
| 12:  2.1780 -  2.1159 0.98   1237  138 0.3600 0.3766      5.7847      5.9053|
| 13:  2.1159 -  2.0603 1.00   1256  138 0.3634 0.3311      5.6997      5.6612|
| 14:  2.0603 -  2.0102 0.84   1051  117 0.3491 0.3729      5.6199      5.6141|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.1096 -  4.7963  1374   152  0.81  24.41   0.86     0.82      37502.51|
|  2:  4.7963 -  3.8274  1308   149  0.86  20.63   0.97     0.91      40293.85|
|  3:  3.8274 -  3.3496  1294   142  0.83  23.52   0.98     0.94      37535.12|
|  4:  3.3496 -  3.0461  1286   139  0.81  25.56   0.98     0.91      32169.53|
|  5:  3.0461 -  2.8293  1265   145  0.77  29.56   1.00     0.90      25680.93|
|  6:  2.8293 -  2.6634  1279   138  0.75  31.19   0.99     0.89      23784.83|
|  7:  2.6634 -  2.5307  1266   145  0.73  32.63   0.99     0.90      22749.09|
|  8:  2.5307 -  2.4210  1257   135  0.74  32.01   1.00     0.91      21499.32|
|  9:  2.4210 -  2.3281  1247   143  0.74  32.64   1.02     0.93      19298.90|
| 10:  2.3281 -  2.2480  1248   138  0.73  33.05   1.05     0.93      17954.32|
| 11:  2.2480 -  2.1780  1262   140  0.72  34.13   1.01     0.93      18198.81|
| 12:  2.1780 -  2.1159  1237   138  0.71  35.35   1.02     0.93      18061.58|
| 13:  2.1159 -  2.0603  1256   138  0.69  36.53   1.03     0.92      16235.83|
| 14:  2.0603 -  2.0102  1051   117  0.70  35.89   1.03     0.91      13151.49|
|alpha:            min =        0.82 max =            0.94 mean =         0.91|
|beta:             min =    13151.49 max =        40293.85 mean =     24895.16|
|figures of merit: min =        0.00 max =            1.00 mean =         0.76|
|phase err.(work): min =        0.00 max =           89.90 mean =        30.35|
|phase err.(test): min =        0.00 max =           89.89 mean =        29.73|
|-----------------------------------------------------------------------------|

============================== Outliers rejection =============================

basic_wilson_outliers    = 0
extreme_wilson_outliers  = 0
beamstop_shadow_outliers = 0
total                    = 0

====================== Target weights (before refinement) =====================

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 4.269134              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.353   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.562261              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.675   (deg)                 |
|-----------------------------------------------------------------------------|


        ----------Initial model statistics (before refinement)----------       

|-Geometry statistics: start--------------------------------------------------|
|            Histogram of deviations from ideal values for                    |
| Bonds                | Angles                   |  Nonbonded contacts       |
| 0.000 - 0.007:  1367 |   0.001 -   0.989:  1519 |  1.806 -  2.115:        2 |
| 0.007 - 0.014:   729 |   0.989 -   1.976:   994 |  2.115 -  2.424:       11 |
| 0.014 - 0.021:   262 |   1.976 -   2.963:   470 |  2.424 -  2.734:      174 |
| 0.021 - 0.028:    63 |   2.963 -   3.950:   196 |  2.734 -  3.043:     1993 |
| 0.028 - 0.035:    15 |   3.950 -   4.938:    66 |  3.043 -  3.353:     1821 |
| 0.035 - 0.042:     0 |   4.938 -   5.925:    29 |  3.353 -  3.662:     2760 |
| 0.042 - 0.049:     2 |   5.925 -   6.912:    16 |  3.662 -  3.972:     4593 |
| 0.049 - 0.056:     0 |   6.912 -   7.899:     2 |  3.972 -  4.281:     4317 |
| 0.056 - 0.063:     0 |   7.899 -   8.887:     3 |  4.281 -  4.591:     5588 |
| 0.063 - 0.070:     1 |   8.887 -   9.874:     4 |  4.591 -  4.900:     6666 |
|-----------------------------------------------------------------------------|
|-Geometry statistics: start--------------------------------------------------|
|      Type |    Count |    Deviation from ideal |     Targets | Target (sum) |
|           |          |    rmsd      max    min |             |              |
|      bond |     2439 |   0.010    0.070  0.000 |       0.254 |              |
|     angle |     3299 |   1.822    9.874  0.001 |       1.000 |              |
| chirality |      348 |   0.101    0.314  0.000 |       0.257 |        0.162 |
| planarity |      436 |   0.009    0.055  0.000 |       0.973 |              |
|  dihedral |      870 |  15.968   85.889  0.013 |       1.071 |              |
| nonbonded |     2439 |   4.115    4.900  1.806 |       0.152 |              |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.188)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      5.09    63.06   16.02    None  None   None       |
|    all(noH): 2823   0      5.09    63.06   16.02    None  None   None       |
|    Sol.    : 438    0      6.19    63.06   36.87    None  None   None       |
|    Mac.    : 2385   0      5.09    49.51   12.19    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     5.090 -  10.887: 1254   |   5:    34.075 -  39.872:   81        |
|      1:    10.887 -  16.684:  844   |   6:    39.872 -  45.669:   78        |
|      2:    16.684 -  22.481:  225   |   7:    45.669 -  51.466:   64        |
|      3:    22.481 -  28.278:  122   |   8:    51.466 -  57.263:   37        |
|      4:    28.278 -  34.075:   94   |   9:    57.263 -  63.060:   24        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|

|-Occupancies statistics------------------------------------------------------|
| occupancies: max = 1.00   min = 0.30   number of occupancies < 0.1 = 0      |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 1 OF 5 *************************

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.3101   r_free= 0.2985   ksol= 0.00   Bsol= 0.00   scale= 0.965    |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (0.00,0.00,0.00,0.00,0.00,0.00); trace/3= 0.00                              |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.35 A                  |
| x-ray target function (ml) for work reflections: 6.005169                   |
|-----------------------------------------------------------------------------|

====================== bulk solvent modeling and scaling ======================

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.2955   r_free= 0.2848   ksol= 0.32   Bsol= 64.89   scale= 0.970   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.04,-2.07,2.41,-0.00,0.00,0.00); trace/3= -0.90                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.36 A                  |
| x-ray target function (ml) for work reflections: 5.976916                   |
|-----------------------------------------------------------------------------|

========================== Target weights: x-ray data =========================

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.895946              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 90.171   (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.329127              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 89.517   (deg)                 |
|-----------------------------------------------------------------------------|


================================ xyz refinement ===============================

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.2955      final r-factor (work) = 0.1663          |
| start r-factor (free) = 0.2848      final r-factor (free) = 0.1871          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.8199 = 3.90 * 0.50 * 5.9844 + 1.00 * 0.1624                              |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 11.0924 = 3.90 * 0.50 * 5.6606 + 1.00 * 0.0657                              |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

================================ ADP refinement ===============================


                 ----------Individual ADP refinement----------                 

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1663      final r-factor (work) = 0.1538          |
| start r-factor (free) = 0.1871      final r-factor (free) = 0.1890          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.8698 = 0.33 * 1.00 * 5.6606 + 1.00 * 0.0067                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.8576 = 0.33 * 1.00 * 5.3796 + 1.00 * 0.0870                               |
|-----------------------------------------------------------------------------|
| number of iterations = 6       |    number of function evaluations = 14     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.188)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    86.27   16.47    None  None   None       |
|    all(noH): 2823   0      0.00    86.27   16.47    None  None   None       |
|    Sol.    : 438    0      6.91    63.97   37.53    None  None   None       |
|    Mac.    : 2385   0      0.00    86.27   12.60    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.627:  642   |   5:    43.133 -  51.760:  105        |
|      1:     8.627 -  17.253: 1397   |   6:    51.760 -  60.387:   58        |
|      2:    17.253 -  25.880:  328   |   7:    60.387 -  69.013:    5        |
|      3:    25.880 -  34.507:  152   |   8:    69.013 -  77.640:    0        |
|      4:    34.507 -  43.133:  135   |   9:    77.640 -  86.266:    1        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


======================= Individual occupancy refinement =======================

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1538 r_free = 0.1890             target_work(ml) = 5.385         |
| occupancies: max = 1.00  min = 0.30   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1533 r_free = 0.1889             target_work(ml) = 5.383         |
| occupancies: max = 1.00  min = 0.13   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 2 OF 5 *************************

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1533   r_free= 0.1889   ksol= 0.32   Bsol= 64.89   scale= 1.011   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.04,-2.07,2.41,-0.00,0.00,0.00); trace/3= -0.90                          |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.19 A                  |
| x-ray target function (ml) for work reflections: 5.383180                   |
|-----------------------------------------------------------------------------|

====================== bulk solvent modeling and scaling ======================

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1516   r_free= 0.1867   ksol= 0.34   Bsol= 69.45   scale= 0.989   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.02,-2.37,-0.13,-0.00,-0.00,-0.00); trace/3= -1.84                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.20 A                  |
| x-ray target function (ml) for work reflections: 5.374275                   |
|-----------------------------------------------------------------------------|

========================== Target weights: x-ray data =========================

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 1.887475              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 106.399  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.491793              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 88.697   (deg)                 |
|-----------------------------------------------------------------------------|


================================ xyz refinement ===============================

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1516      final r-factor (work) = 0.1277          |
| start r-factor (free) = 0.1867      final r-factor (free) = 0.1622          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.1484 = 1.89 * 0.50 * 5.3857 + 1.00 * 0.0657                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.0507 = 1.89 * 0.50 * 5.2906 + 1.00 * 0.0577                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 28     |
|-----------------------------------------------------------------------------|

================================ ADP refinement ===============================


                 ----------Individual ADP refinement----------                 

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1277      final r-factor (work) = 0.1214          |
| start r-factor (free) = 0.1622      final r-factor (free) = 0.1613          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.6236 = 0.49 * 1.00 * 5.2906 + 1.00 * 0.0217                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 2.5650 = 0.49 * 1.00 * 5.1962 + 1.00 * 0.0095                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 26     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.188)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      0.00    83.67   17.10    None  None   None       |
|    all(noH): 2823   0      0.00    83.67   17.10    None  None   None       |
|    Sol.    : 438    0      6.18    77.11   40.33    None  None   None       |
|    Mac.    : 2385   0      0.00    83.67   12.83    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     0.000 -   8.367:  668   |   5:    41.837 -  50.204:  103        |
|      1:     8.367 -  16.735: 1335   |   6:    50.204 -  58.571:   89        |
|      2:    16.735 -  25.102:  316   |   7:    58.571 -  66.938:   50        |
|      3:    25.102 -  33.469:  132   |   8:    66.938 -  75.306:   16        |
|      4:    33.469 -  41.837:  110   |   9:    75.306 -  83.673:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


======================= Individual occupancy refinement =======================

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1214 r_free = 0.1613             target_work(ml) = 5.191         |
| occupancies: max = 1.00  min = 0.13   number of occupancies < 0.1:        0 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1213 r_free = 0.1612             target_work(ml) = 5.191         |
| occupancies: max = 1.00  min = 0.08   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 3 OF 5 *************************

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1213   r_free= 0.1612   ksol= 0.34   Bsol= 69.45   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-3.02,-2.37,-0.13,-0.00,-0.00,-0.00); trace/3= -1.84                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.190635                   |
|-----------------------------------------------------------------------------|

====================== bulk solvent modeling and scaling ======================

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1211   r_free= 0.1610   ksol= 0.34   Bsol= 69.45   scale= 0.995   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.53,-2.07,-0.41,-0.00,-0.00,-0.00); trace/3= -1.67                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.17 A                  |
| x-ray target function (ml) for work reflections: 5.189297                   |
|-----------------------------------------------------------------------------|

========================== Target weights: x-ray data =========================

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.103616              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 141.979  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.176237              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 130.387  (deg)                 |
|-----------------------------------------------------------------------------|


================================ xyz refinement ===============================

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1211      final r-factor (work) = 0.1135          |
| start r-factor (free) = 0.1610      final r-factor (free) = 0.1589          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.5228 = 2.10 * 0.50 * 5.1959 + 1.00 * 0.0577                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 5.4925 = 2.10 * 0.50 * 5.1605 + 1.00 * 0.0647                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

================================ ADP refinement ===============================


                 ----------Individual ADP refinement----------                 

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1135      final r-factor (work) = 0.1137          |
| start r-factor (free) = 0.1589      final r-factor (free) = 0.1568          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.9189 = 0.18 * 1.00 * 5.1605 + 1.00 * 0.0095                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.9161 = 0.18 * 1.00 * 5.1538 + 1.00 * 0.0079                               |
|-----------------------------------------------------------------------------|
| number of iterations = 21      |    number of function evaluations = 23     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.188)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.19    81.76   16.50    None  None   None       |
|    all(noH): 2823   0      1.19    81.76   16.50    None  None   None       |
|    Sol.    : 438    0      3.11    75.24   37.96    None  None   None       |
|    Mac.    : 2385   0      1.19    81.76   12.55    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.186 -   9.243:  897   |   5:    41.473 -  49.530:   85        |
|      1:     9.243 -  17.301: 1182   |   6:    49.530 -  57.588:   85        |
|      2:    17.301 -  25.358:  269   |   7:    57.588 -  65.645:   31        |
|      3:    25.358 -  33.416:  125   |   8:    65.645 -  73.703:   12        |
|      4:    33.416 -  41.473:  133   |   9:    73.703 -  81.760:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


======================= Individual occupancy refinement =======================

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1137 r_free = 0.1568             target_work(ml) = 5.148         |
| occupancies: max = 1.00  min = 0.08   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1136 r_free = 0.1568             target_work(ml) = 5.148         |
| occupancies: max = 1.00  min = 0.08   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 4 OF 5 *************************

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1136   r_free= 0.1568   ksol= 0.34   Bsol= 69.45   scale= 0.990   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.53,-2.07,-0.41,-0.00,-0.00,-0.00); trace/3= -1.67                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.147873                   |
|-----------------------------------------------------------------------------|

====================== bulk solvent modeling and scaling ======================

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1135   r_free= 0.1556   ksol= 0.32   Bsol= 59.31   scale= 0.992   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.35,-1.96,-0.49,-0.00,-0.00,-0.00); trace/3= -1.60                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.144613                   |
|-----------------------------------------------------------------------------|

========================== Target weights: x-ray data =========================

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 3.157772              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 153.186  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.152431              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 152.483  (deg)                 |
|-----------------------------------------------------------------------------|


================================ xyz refinement ===============================

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1135      final r-factor (work) = 0.1091          |
| start r-factor (free) = 0.1556      final r-factor (free) = 0.1554          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.2010 = 3.16 * 0.50 * 5.1532 + 1.00 * 0.0647                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 8.1726 = 3.16 * 0.50 * 5.1255 + 1.00 * 0.0799                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

================================ ADP refinement ===============================


                 ----------Individual ADP refinement----------                 

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1091      final r-factor (work) = 0.1095          |
| start r-factor (free) = 0.1554      final r-factor (free) = 0.1552          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.7891 = 0.15 * 1.00 * 5.1255 + 1.00 * 0.0078                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 0.7886 = 0.15 * 1.00 * 5.1271 + 1.00 * 0.0070                               |
|-----------------------------------------------------------------------------|
| number of iterations = 17      |    number of function evaluations = 18     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.188)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.44    77.82   16.08    None  None   None       |
|    all(noH): 2823   0      1.44    77.82   16.08    None  None   None       |
|    Sol.    : 438    0      4.32    72.64   36.53    None  None   None       |
|    Mac.    : 2385   0      1.44    77.82   12.32    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.436 -   9.075:  888   |   5:    39.627 -  47.265:   93        |
|      1:     9.075 -  16.713: 1166   |   6:    47.265 -  54.904:   80        |
|      2:    16.713 -  24.351:  287   |   7:    54.904 -  62.542:   31        |
|      3:    24.351 -  31.989:  125   |   8:    62.542 -  70.180:   11        |
|      4:    31.989 -  39.627:  138   |   9:    70.180 -  77.818:    4        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


======================= Individual occupancy refinement =======================

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1095 r_free = 0.1552             target_work(ml) = 5.127         |
| occupancies: max = 1.00  min = 0.08   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1095 r_free = 0.1552             target_work(ml) = 5.127         |
| occupancies: max = 1.00  min = 0.07   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|

*********************** REFINEMENT MACRO_CYCLE 5 OF 5 *************************

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1095   r_free= 0.1552   ksol= 0.32   Bsol= 59.31   scale= 0.988   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.35,-1.96,-0.49,-0.00,-0.00,-0.00); trace/3= -1.60                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.126960                   |
|-----------------------------------------------------------------------------|

====================== bulk solvent modeling and scaling ======================

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1094   r_free= 0.1552   ksol= 0.32   Bsol= 59.31   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.21,-1.85,-0.41,-0.00,-0.00,-0.00); trace/3= -1.49                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.15 A                  |
| x-ray target function (ml) for work reflections: 5.126980                   |
|-----------------------------------------------------------------------------|

========================== Target weights: x-ray data =========================

|-----------------------------------------------------------------------------|
| XYZ refinement: T = Eexperimental * wxc * wxc_scale + Echem * wc            |
| wxc = 2.662698              wxc_scale = 0.500            wc = 1.000         |
| angle between x-ray and geometry gradient vectors: 168.069  (deg)           |
|                                                                             |
| ADP refinement: T = Eexperimental * wxu * wxu_scale + Eadp  * wu            |
| wxc = 0.223173              wxc_scale = 1.000            wc = 1.000         |
| angle between Xray and ADP gradient vectors: 155.386  (deg)                 |
|-----------------------------------------------------------------------------|


================================ xyz refinement ===============================

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1094      final r-factor (work) = 0.1103          |
| start r-factor (free) = 0.1552      final r-factor (free) = 0.1563          |
|-----------------------------------------------------------------------------|
| T_start = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.9063 = 2.66 * 0.50 * 5.1274 + 1.00 * 0.0799                               |
|                                                                             |
| T_final = wxc * wxc_scale * Exray + wc * Echem                              |
| 6.9027 = 2.66 * 0.50 * 5.1310 + 1.00 * 0.0716                               |
|-----------------------------------------------------------------------------|
| number of iterations = 25      |    number of function evaluations = 27     |
|-----------------------------------------------------------------------------|

================================ ADP refinement ===============================


                 ----------Individual ADP refinement----------                 

|-LBFGS minimization----------------------------------------------------------|
| start r-factor (work) = 0.1103      final r-factor (work) = 0.1099          |
| start r-factor (free) = 0.1563      final r-factor (free) = 0.1564          |
|-----------------------------------------------------------------------------|
| T_start = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.1521 = 0.22 * 1.00 * 5.1310 + 1.00 * 0.0070                               |
|                                                                             |
| T_final = wxu * wxu_scale * Exray + wu * Eadp                               |
| 1.1529 = 0.22 * 1.00 * 5.1322 + 1.00 * 0.0075                               |
|-----------------------------------------------------------------------------|
| number of iterations = 14      |    number of function evaluations = 17     |
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.188)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.07    77.53   15.96    None  None   None       |
|    all(noH): 2823   0      1.07    77.53   15.96    None  None   None       |
|    Sol.    : 438    0      5.72    72.22   36.68    None  None   None       |
|    Mac.    : 2385   0      1.07    77.53   12.15    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.073 -   8.718:  848   |   5:    39.300 -  46.945:  100        |
|      1:     8.718 -  16.364: 1188   |   6:    46.945 -  54.591:   84        |
|      2:    16.364 -  24.009:  296   |   7:    54.591 -  62.236:   32        |
|      3:    24.009 -  31.655:  129   |   8:    62.236 -  69.882:   11        |
|      4:    31.655 -  39.300:  130   |   9:    69.882 -  77.527:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


======================= Individual occupancy refinement =======================

|-individual occupancy refinement: start--------------------------------------|
| r_work = 0.1099 r_free = 0.1564             target_work(ml) = 5.134         |
| occupancies: max = 1.00  min = 0.07   number of occupancies < 0.1:        2 |
|-----------------------------------------------------------------------------|
|-individual occupancy refinement: end----------------------------------------|
| r_work = 0.1099 r_free = 0.1565             target_work(ml) = 5.134         |
| occupancies: max = 1.00  min = 0.06   number of occupancies < 0.1:        3 |
|-----------------------------------------------------------------------------|

                         ----------X-ray data----------                        

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1099   r_free= 0.1565   ksol= 0.32   Bsol= 59.31   scale= 0.986   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-2.21,-1.85,-0.41,-0.00,-0.00,-0.00); trace/3= -1.49                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.134359                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1096 -  4.7963 0.99   1374  152 0.1013 0.1298       5.406      5.5244|
|  2:  4.7963 -  3.8274 0.99   1308  149 0.0869 0.1126      5.4525      5.6599|
|  3:  3.8274 -  3.3496 0.99   1294  142 0.1045 0.1482      5.4721      5.8385|
|  4:  3.3496 -  3.0461 0.99   1286  139 0.1178 0.1511      5.4334      5.5685|
|  5:  3.0461 -  2.8293 0.99   1265  145 0.1301 0.1710      5.3203       5.546|
|  6:  2.8293 -  2.6634 0.99   1279  138 0.1178 0.1930      5.2093      5.4839|
|  7:  2.6634 -  2.5307 0.99   1266  145 0.1243 0.1667      5.1652      5.3645|
|  8:  2.5307 -  2.4210 0.98   1257  135 0.1140 0.1708       5.072      5.3571|
|  9:  2.4210 -  2.3281 0.98   1247  143 0.1115 0.1748      5.0126      5.2843|
| 10:  2.3281 -  2.2480 1.00   1248  138 0.1128 0.1746      4.9676      5.2282|
| 11:  2.2480 -  2.1780 0.97   1262  140 0.1118 0.1691      4.9375      5.1945|
| 12:  2.1780 -  2.1159 0.98   1237  138 0.1118 0.1709       4.875      5.2248|
| 13:  2.1159 -  2.0603 1.00   1256  138 0.1056 0.1706      4.7746      5.0683|
| 14:  2.0603 -  2.0102 0.84   1051  117 0.0986 0.1734      4.6382      4.9332|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.1096 -  4.7963  1374   152  0.94   9.36   0.97     0.94       7438.79|
|  2:  4.7963 -  3.8274  1308   149  0.95   7.99   1.00     0.98       9223.88|
|  3:  3.8274 -  3.3496  1294   142  0.94  10.99   1.01     1.00      10211.50|
|  4:  3.3496 -  3.0461  1286   139  0.92  13.13   0.99     0.97       9857.49|
|  5:  3.0461 -  2.8293  1265   145  0.91  15.21   0.99     0.96       8070.56|
|  6:  2.8293 -  2.6634  1279   138  0.90  15.82   0.97     0.95       7081.78|
|  7:  2.6634 -  2.5307  1266   145  0.91  15.53   0.97     0.95       6213.56|
|  8:  2.5307 -  2.4210  1257   135  0.91  14.70   0.98     0.96       5278.60|
|  9:  2.4210 -  2.3281  1247   143  0.91  15.17   0.99     0.96       4940.13|
| 10:  2.3281 -  2.2480  1248   138  0.90  15.47   0.98     0.94       4324.44|
| 11:  2.2480 -  2.1780  1262   140  0.90  15.85   0.98     0.95       4405.04|
| 12:  2.1780 -  2.1159  1237   138  0.91  15.46   0.99     0.97       3916.78|
| 13:  2.1159 -  2.0603  1256   138  0.91  15.28   0.98     0.96       3282.08|
| 14:  2.0603 -  2.0102  1051   117  0.92  13.75   0.95     0.92       2409.52|
|alpha:            min =        0.92 max =            1.00 mean =         0.96|
|beta:             min =     2409.52 max =        10211.50 mean =      6271.17|
|figures of merit: min =        0.00 max =            1.00 mean =         0.92|
|phase err.(work): min =        0.00 max =           89.76 mean =        13.78|
|phase err.(test): min =        0.00 max =           89.38 mean =        13.27|
|-----------------------------------------------------------------------------|

====================== bulk solvent modeling and scaling ======================

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1098   r_free= 0.1564   ksol= 0.32   Bsol= 54.14   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.98,-1.63,-0.21,-0.00,-0.00,-0.00); trace/3= -1.27                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.134537                   |
|-----------------------------------------------------------------------------|

                         ----------X-ray data----------                        

|--(resolution: 2.01 - 15.11 A; n_refl. = 19589)------------------------------|
|                                                                             |
| r_work= 0.1098   r_free= 0.1564   ksol= 0.32   Bsol= 54.14   scale= 0.991   |
|                                                                             |
| overall anisotropic scale matrix (Cartesian basis; B11,B22,B33,B12,B13,B23):|
| (-1.98,-1.63,-0.21,-0.00,-0.00,-0.00); trace/3= -1.27                       |
|                                                                             |
| maximum likelihood estimate for coordinate error:   0.16 A                  |
| x-ray target function (ml) for work reflections: 5.134537                   |
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
| Bin     Resolution   Compl.  No. Refl.    R-factors          Targets        |
|number     range              work test   work   test        work        test|
|  1: 15.1096 -  4.7963 0.99   1374  152 0.1011 0.1296      5.4026      5.5218|
|  2:  4.7963 -  3.8274 0.99   1308  149 0.0865 0.1122      5.4497       5.657|
|  3:  3.8274 -  3.3496 0.99   1294  142 0.1043 0.1484      5.4708       5.839|
|  4:  3.3496 -  3.0461 0.99   1286  139 0.1179 0.1513      5.4348      5.5695|
|  5:  3.0461 -  2.8293 0.99   1265  145 0.1303 0.1711      5.3221      5.5477|
|  6:  2.8293 -  2.6634 0.99   1279  138 0.1180 0.1933       5.211      5.4858|
|  7:  2.6634 -  2.5307 0.99   1266  145 0.1245 0.1669      5.1668      5.3658|
|  8:  2.5307 -  2.4210 0.98   1257  135 0.1141 0.1710      5.0729      5.3576|
|  9:  2.4210 -  2.3281 0.98   1247  143 0.1116 0.1746      5.0131      5.2843|
| 10:  2.3281 -  2.2480 1.00   1248  138 0.1129 0.1748      4.9682      5.2294|
| 11:  2.2480 -  2.1780 0.97   1262  140 0.1119 0.1691       4.938      5.1946|
| 12:  2.1780 -  2.1159 0.98   1237  138 0.1118 0.1710      4.8754      5.2252|
| 13:  2.1159 -  2.0603 1.00   1256  138 0.1056 0.1708       4.775      5.0687|
| 14:  2.0603 -  2.0102 0.84   1051  117 0.0986 0.1735      4.6388       4.934|
|-----------------------------------------------------------------------------|

|-----------------------------------------------------------------------------|
|R-free likelihood based estimates for figures of merit, absolute phase error,|
|and distribution parameters alpha and beta (Acta Cryst. (1995). A51, 880-887)|
|                                                                             |
| Bin     Resolution      No. Refl.   FOM  Phase Scale    Alpha        Beta   |
|  #        range        work  test        error factor                       |
|  1: 15.1096 -  4.7963  1374   152  0.94   9.32   0.97     0.94       7377.73|
|  2:  4.7963 -  3.8274  1308   149  0.95   7.96   1.00     0.99       9178.03|
|  3:  3.8274 -  3.3496  1294   142  0.94  10.96   1.01     1.01      10191.38|
|  4:  3.3496 -  3.0461  1286   139  0.92  13.14   0.99     0.97       9876.84|
|  5:  3.0461 -  2.8293  1265   145  0.91  15.24   0.99     0.96       8096.93|
|  6:  2.8293 -  2.6634  1279   138  0.90  15.84   0.98     0.95       7105.93|
|  7:  2.6634 -  2.5307  1266   145  0.91  15.55   0.98     0.96       6234.25|
|  8:  2.5307 -  2.4210  1257   135  0.91  14.71   0.99     0.96       5287.14|
|  9:  2.4210 -  2.3281  1247   143  0.91  15.18   1.00     0.96       4945.46|
| 10:  2.3281 -  2.2480  1248   138  0.90  15.47   0.99     0.95       4326.85|
| 11:  2.2480 -  2.1780  1262   140  0.90  15.86   0.99     0.96       4410.24|
| 12:  2.1780 -  2.1159  1237   138  0.91  15.48   1.00     0.98       3921.43|
| 13:  2.1159 -  2.0603  1256   138  0.91  15.30   0.99     0.97       3285.74|
| 14:  2.0603 -  2.0102  1051   117  0.92  13.76   0.96     0.93       2413.07|
|alpha:            min =        0.93 max =            1.01 mean =         0.96|
|beta:             min =     2413.07 max =        10191.38 mean =      6270.40|
|figures of merit: min =        0.00 max =            1.00 mean =         0.92|
|phase err.(work): min =        0.00 max =           89.88 mean =        13.79|
|phase err.(test): min =        0.00 max =           89.75 mean =        13.28|
|-----------------------------------------------------------------------------|

|-ADP statistics (Wilson B = 12.188)------------------------------------------|
|    Atom    | Number of   | Isotropic or equivalent| Anisotropy lmin/max     |
|    type    |iso    aniso | min     max     mean   | min   max    mean       |
|    - - - - |- - - - - - -| - - - - - - - - - - - -| - - - - - - - - - -     |
|    all     : 2823   0      1.04    77.49   15.92    None  None   None       |
|    all(noH): 2823   0      1.04    77.49   15.92    None  None   None       |
|    Sol.    : 438    0      5.68    72.19   36.64    None  None   None       |
|    Mac.    : 2385   0      1.04    77.49   12.11    None  None   None       |
|    Hyd.    : 0      0      None    None    None     None  None   None       |
|    - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -      |
|       Distribution of isotropic (or equivalent) ADP for non-H atoms:        |
|    Bin#      value range     #atoms | Bin#      value range     #atoms      |
|      0:     1.036 -   8.681:  848   |   5:    39.263 -  46.908:  100        |
|      1:     8.681 -  16.327: 1188   |   6:    46.908 -  54.554:   84        |
|      2:    16.327 -  23.972:  296   |   7:    54.554 -  62.199:   32        |
|      3:    23.972 -  31.617:  129   |   8:    62.199 -  69.844:   11        |
|      4:    31.617 -  39.263:  130   |   9:    69.844 -  77.490:    5        |
|                               =>continue=>                                  |
|-----------------------------------------------------------------------------|


========== residual map mFobs-DFmodel: highest peaks and deepst holes =========


                           ----------peaks----------                           

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 281         
Filter by distance & map next to the model:
   mapped sites are within: 0.455 - 4.857
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 274 from: 281
   mapped sites are within: 0.722 - 4.857

peak=    5.844 closest distance to " NH2 ARG A  56 " =    2.300
peak=    5.327 closest distance to " CB  GLN A 223 " =    1.418
peak=    5.257 closest distance to " CG  PRO A  54 " =    1.357
peak=    5.027 closest distance to " O   HOH Z 126 " =    1.802
peak=    4.939 closest distance to " CB  ARG A 275 " =    0.918
peak=    4.918 closest distance to " CB  SER A  63 " =    1.179
peak=    4.718 closest distance to " CB  ARG A  79 " =    1.269
peak=    4.710 closest distance to " O   HOH Z 232 " =    2.344
peak=    4.676 closest distance to " CB  GLN A 183 " =    1.200
peak=    4.618 closest distance to " CB  ARG A 190 " =    1.641
peak=    4.613 closest distance to " CB  GLU A 152 " =    1.155
peak=    4.520 closest distance to " CG  PRO A 213 " =    1.193
peak=    4.511 closest distance to " O   HOH Z 298 " =    1.920
peak=    4.491 closest distance to " O   HOH Z  15 " =    2.105
peak=    4.442 closest distance to " O   HOH Z 236 " =    2.072
peak=    4.437 closest distance to " CZ  PHE A 218 " =    1.100
peak=    4.420 closest distance to " NE2 GLN A  11 " =    1.118
peak=    4.383 closest distance to " C   PRO A 198 " =    1.453
peak=    4.356 closest distance to " CA  TYR A  30 " =    0.946
peak=    4.350 closest distance to " CB  PRO A  54 " =    0.937
peak=    4.322 closest distance to " O   HOH Z 369 " =    2.102
peak=    4.305 closest distance to " CB  ASN A 148 " =    1.506
peak=    4.264 closest distance to " CG  PRO A 198 " =    1.259
peak=    4.253 closest distance to " O   HOH Z 303 " =    2.139
peak=    4.250 closest distance to " CB  LEU A 228 " =    1.079
peak=    4.248 closest distance to " CB  TYR A 169 " =    0.735
peak=    4.183 closest distance to " O   HOH Z  78 " =    1.662
peak=    4.142 closest distance to " O   HOH Z 368 " =    2.084
peak=    4.135 closest distance to " O   HOH Z  61 " =    1.646
peak=    4.123 closest distance to " O   HOH Z 142 " =    1.646
peak=    4.118 closest distance to " O   HOH Z 346 " =    1.683
peak=    4.104 closest distance to " O   HOH Z  63 " =    2.070
peak=    4.103 closest distance to " O   SER A  87 " =    2.258
peak=    4.102 closest distance to " O   HOH Z 189 " =    2.712
peak=    4.100 closest distance to " ND2 ASN A 187 " =    1.499
peak=    4.087 closest distance to " O   HOH Z 158 " =    3.150
peak=    4.078 closest distance to " CG2 VAL A 257 " =    0.897
peak=    4.036 closest distance to " OD1 ASN A  69 " =    2.625
peak=    4.017 closest distance to " O   HOH Z  19 " =    2.501
peak=    4.012 closest distance to " O   HOH Z 423 " =    1.954
peak=    3.982 closest distance to " O   HOH Z 193 " =    1.986
peak=    3.977 closest distance to " O   HOH Z 265 " =    2.282
peak=    3.970 closest distance to " NH1AARG A 145 " =    1.343
peak=    3.956 closest distance to " CB  VAL A 202 " =    1.540
peak=    3.937 closest distance to " CB  VAL A 265 " =    1.271
peak=    3.932 closest distance to " CB  GLU A 277 " =    3.650
peak=    3.930 closest distance to " CB  GLU A  46 " =    0.968
peak=    3.929 closest distance to " O   HOH Z 147 " =    1.871
peak=    3.927 closest distance to " CB  TRP A 266 " =    0.971
peak=    3.912 closest distance to " O   HOH Z 234 " =    3.798
peak=    3.912 closest distance to " CA  ASN A 215 " =    1.101
peak=    3.898 closest distance to " CB  ASN A  39 " =    0.893
peak=    3.897 closest distance to " CB  ASP A 140 " =    0.981
peak=    3.896 closest distance to " O   HOH Z 214 " =    2.083
peak=    3.891 closest distance to " O   HOH Z 250 " =    1.477
peak=    3.878 closest distance to " CD1 LEU A 300 " =    1.215
peak=    3.873 closest distance to " O   HOH Z 427 " =    3.044
peak=    3.873 closest distance to " O   HOH Z 272 " =    1.872
peak=    3.865 closest distance to " CG  PRO A 243 " =    1.027
peak=    3.863 closest distance to " O   HOH Z  40 " =    1.760
peak=    3.854 closest distance to " CA  ALA A  51 " =    0.906
peak=    3.845 closest distance to " CB  ASN A 187 " =    1.082
peak=    3.844 closest distance to " O   HOH Z 197 " =    3.000
peak=    3.840 closest distance to " O   HOH Z 203 " =    1.708
peak=    3.840 closest distance to " CE  LYS A  76 " =    0.877
peak=    3.828 closest distance to " O   HOH Z 406 " =    1.620
peak=    3.826 closest distance to " O   HOH Z  21 " =    1.844
peak=    3.825 closest distance to " O   HOH Z 313 " =    1.962
peak=    3.809 closest distance to " CB  GLU A 128 " =    0.961
peak=    3.797 closest distance to " CD2 TRP A 179 " =    1.300
peak=    3.793 closest distance to " CA  THR A 264 " =    0.880
peak=    3.790 closest distance to " CG2AVAL A  72 " =    1.714
peak=    3.787 closest distance to " O   HOH Z  44 " =    2.242
peak=    3.779 closest distance to " O   HOH Z 291 " =    1.589
peak=    3.766 closest distance to " O   HOH Z 389 " =    1.920
peak=    3.760 closest distance to " CD  ARG A 159 " =    0.763
peak=    3.759 closest distance to " CA  ARG A  36 " =    1.084
peak=    3.750 closest distance to " CD  ARG A 269 " =    0.881
peak=    3.724 closest distance to " CA  SER A  87 " =    1.007
peak=    3.715 closest distance to " NH2 ARG A 156 " =    1.180
peak=    3.712 closest distance to " CD  LYS A 166 " =    1.272
peak=    3.712 closest distance to " O   HOH Z 128 " =    2.134
peak=    3.711 closest distance to " CB  ASN A 142 " =    1.005
peak=    3.701 closest distance to " CB  SER A   3 " =    1.377
peak=    3.694 closest distance to " O  BHOH Z 338 " =    2.308
peak=    3.693 closest distance to " CE1 PHE A  38 " =    1.264
peak=    3.687 closest distance to " O   HOH Z 248 " =    1.625
peak=    3.687 closest distance to " CG2 ILE A 120 " =    1.210
peak=    3.683 closest distance to " OG ASER A 258 " =    3.197
peak=    3.671 closest distance to " O   HOH Z   1 " =    2.068
peak=    3.671 closest distance to " CA  ARG A 195 " =    1.189
peak=    3.670 closest distance to " O   HOH Z 261 " =    1.946
peak=    3.667 closest distance to " CA  TYR A  30 " =    1.046
peak=    3.666 closest distance to " O   HOH Z 402 " =    1.416
peak=    3.645 closest distance to " O   HOH Z  10 " =    1.794
peak=    3.637 closest distance to " CB  ILE A 120 " =    1.231
peak=    3.613 closest distance to " CG1 VAL A 153 " =    0.998
peak=    3.612 closest distance to " O   HOH Z 280 " =    2.976
peak=    3.601 closest distance to " O   HOH Z 172 " =    3.515
peak=    3.595 closest distance to " O   HOH Z 213 " =    1.923
peak=    3.579 closest distance to " CB  LEU A  83 " =    0.732
peak=    3.570 closest distance to " NZ  LYS A 117 " =    3.293
peak=    3.567 closest distance to " CB  ALA A 291 " =    1.187
peak=    3.567 closest distance to " O   HOH Z 294 " =    1.522
peak=    3.562 closest distance to " O   HOH Z 403 " =    1.453
peak=    3.557 closest distance to " O   HOH Z 148 " =    3.357
peak=    3.556 closest distance to " O   HOH Z 273 " =    2.860
peak=    3.556 closest distance to " NE2 HIS A 207 " =    1.253
peak=    3.553 closest distance to " CG  MET A 185 " =    1.133
peak=    3.544 closest distance to " CD1 ILE A 106 " =    0.852
peak=    3.529 closest distance to " O   HOH Z  43 " =    1.943
peak=    3.517 closest distance to " O   HOH Z 368 " =    3.615
peak=    3.513 closest distance to " N   ARG A 156 " =    1.397
peak=    3.507 closest distance to " CB  ASN A 224 " =    1.064
peak=    3.506 closest distance to " CD2 LEU A 297 " =    0.837
peak=    3.505 closest distance to " CD1 LEU A  96 " =    0.722
peak=    3.500 closest distance to " N   GLY A  98 " =    1.110
peak=    3.500 closest distance to " O   MET A 105 " =    1.878
peak=    3.500 closest distance to " CG  GLN A  11 " =    1.575
peak=    3.496 closest distance to " CD  ARG A  66 " =    2.526
peak=    3.491 closest distance to " O   HOH Z 359 " =    1.552
peak=    3.478 closest distance to " N   ASN A  39 " =    1.274
peak=    3.472 closest distance to " O   HOH Z 305 " =    3.728
peak=    3.467 closest distance to " CZ2 TRP A 179 " =    1.776
peak=    3.467 closest distance to " O   HOH Z 411 " =    3.929
peak=    3.465 closest distance to " O   HOH Z 417 " =    3.349
peak=    3.460 closest distance to " O   HOH Z   9 " =    2.104
peak=    3.458 closest distance to " O   HOH Z  68 " =    2.047
peak=    3.457 closest distance to " O   HOH Z 425 " =    1.993
peak=    3.455 closest distance to " OG BSER A 164 " =    2.383
peak=    3.450 closest distance to " O   HOH Z 180 " =    2.107
peak=    3.450 closest distance to " CB  GLN A  88 " =    1.172
peak=    3.449 closest distance to " O   HOH Z  62 " =    2.142
peak=    3.448 closest distance to " CB  PRO A  90 " =    1.194
peak=    3.448 closest distance to " O   HOH Z  97 " =    1.957
peak=    3.447 closest distance to " O   HOH Z 166 " =    3.837
peak=    3.446 closest distance to " CG2 ILE A 234 " =    0.821
peak=    3.435 closest distance to " CB  TRP A 179 " =    1.398
peak=    3.435 closest distance to " CB  SER A 212 " =    1.223
peak=    3.434 closest distance to " CB  TYR A 116 " =    0.781
peak=    3.432 closest distance to " O   ASN A  74 " =    1.481
peak=    3.425 closest distance to " O   HOH Z 245 " =    1.318
peak=    3.423 closest distance to " CA  TYR A 116 " =    1.438
peak=    3.423 closest distance to " O   HOH Z 133 " =    2.470
peak=    3.423 closest distance to " CB  THR A  31 " =    1.622
peak=    3.422 closest distance to " O   HOH Z 419 " =    1.956
peak=    3.419 closest distance to " O   HOH Z 353 " =    2.671
peak=    3.417 closest distance to " CA  ASP A 124 " =    0.730
peak=    3.415 closest distance to " CG2 ILE A  20 " =    1.232
peak=    3.415 closest distance to " CG  LEU A 167 " =    1.252
peak=    3.412 closest distance to " OG  SER A  22 " =    2.732
peak=    3.400 closest distance to " CB  GLN A 103 " =    0.838
peak=    3.400 closest distance to " O   HOH Z 371 " =    3.053
peak=    3.399 closest distance to " CA  ASP A 162 " =    0.978
peak=    3.397 closest distance to " O   HOH Z 188 " =    2.126
peak=    3.391 closest distance to " CB  MET A  40 " =    0.803
peak=    3.386 closest distance to " O   HOH Z 234 " =    1.884
peak=    3.382 closest distance to " ND2 ASN A 249 " =    0.891
peak=    3.381 closest distance to " CA  THR A 221 " =    0.963
peak=    3.376 closest distance to " O   HOH Z 185 " =    1.826
peak=    3.363 closest distance to " CB  ASN A 110 " =    1.068
peak=    3.355 closest distance to " CB  ALA A 242 " =    0.820
peak=    3.355 closest distance to " O   HOH Z 193 " =    1.679
peak=    3.354 closest distance to " CA  ALA A 233 " =    1.444
peak=    3.354 closest distance to " O   HOH Z  97 " =    2.465
peak=    3.352 closest distance to " CA  MET A 105 " =    0.965
peak=    3.349 closest distance to " OG1 THR A 294 " =    2.459
peak=    3.348 closest distance to " O   HOH Z 126 " =    1.667
peak=    3.344 closest distance to " O   HOH Z 128 " =    2.265
peak=    3.343 closest distance to " O   HOH Z 261 " =    1.648
peak=    3.337 closest distance to " CE1 TYR A 186 " =    1.403
peak=    3.335 closest distance to " CA  ALA A  84 " =    1.273
peak=    3.332 closest distance to " O   HOH Z 403 " =    1.634
peak=    3.324 closest distance to " CB  MET A  47 " =    1.029
peak=    3.313 closest distance to " CB  SER A 141 " =    0.997
peak=    3.311 closest distance to " O   HOH Z  50 " =    2.163
peak=    3.310 closest distance to " O   HOH Z 325 " =    2.428
peak=    3.310 closest distance to " CB  ALA A   9 " =    1.549
peak=    3.309 closest distance to " O   TRP A 274 " =    1.809
peak=    3.308 closest distance to " CB  ALA A 114 " =    1.176
peak=    3.302 closest distance to " CA  ALA A 291 " =    0.839
peak=    3.297 closest distance to " CG  LYS A  76 " =    0.976
peak=    3.296 closest distance to " CA  ILE A  33 " =    1.542
peak=    3.296 closest distance to " O   ALA A 165 " =    1.536
peak=    3.285 closest distance to " O   HOH Z 421 " =    1.871
peak=    3.281 closest distance to " CB  ASP A 298 " =    1.160
peak=    3.276 closest distance to " N   PHE A 130 " =    1.261
peak=    3.276 closest distance to " NZ  LYS A  48 " =    1.288
peak=    3.275 closest distance to " O   HOH Z 132 " =    2.720
peak=    3.273 closest distance to " O   HOH Z  96 " =    2.007
peak=    3.270 closest distance to " CA  ASN A 217 " =    1.245
peak=    3.268 closest distance to " CB  ARG A 139 " =    1.017
peak=    3.265 closest distance to " O   HOH Z 248 " =    1.669
peak=    3.265 closest distance to " O   HOH Z 299 " =    4.485
peak=    3.263 closest distance to " O   HOH Z  88 " =    3.312
peak=    3.262 closest distance to " O   HOH Z 171 " =    3.950
peak=    3.262 closest distance to " CA  ALA A 158 " =    1.247
peak=    3.258 closest distance to " O   HOH Z 383 " =    1.854
peak=    3.255 closest distance to " CB  GLN A  89 " =    1.229
peak=    3.254 closest distance to " N   CYS A 260 " =    0.794
peak=    3.254 closest distance to " OD2 ASP A 286 " =    2.879
peak=    3.252 closest distance to " CG1 ILE A  49 " =    1.511
peak=    3.252 closest distance to " O   HOH Z 258 " =    1.708
peak=    3.248 closest distance to " CE  MET A 113 " =    1.724
peak=    3.246 closest distance to " CG1 ILE A  33 " =    1.245
peak=    3.246 closest distance to " O   HOH Z 227 " =    1.742
peak=    3.246 closest distance to " CB  ALA A 248 " =    0.951
peak=    3.241 closest distance to " O   HOH Z 285 " =    2.530
peak=    3.237 closest distance to " O   HOH Z 193 " =    2.091
peak=    3.235 closest distance to " CA  VAL A 125 " =    1.065
peak=    3.231 closest distance to " CD  ARG A 219 " =    1.144
peak=    3.231 closest distance to " CG2 THR A 220 " =    0.880
peak=    3.229 closest distance to " O   HOH Z 426 " =    1.679
peak=    3.227 closest distance to " O   TYR A 116 " =    1.373
peak=    3.225 closest distance to " CG2 THR A 221 " =    1.063
peak=    3.222 closest distance to " CB  PHE A 204 " =    0.827
peak=    3.221 closest distance to " CA  ALA A 154 " =    0.944
peak=    3.221 closest distance to " CA  GLY A 241 " =    0.809
peak=    3.218 closest distance to " CA  ALA A  21 " =    1.156
peak=    3.215 closest distance to " CB  ALA A  34 " =    1.005
peak=    3.215 closest distance to " O   HOH Z 285 " =    1.825
peak=    3.213 closest distance to " CB  ASN A 215 " =    1.113
peak=    3.213 closest distance to " O   HOH Z 337 " =    3.604
peak=    3.211 closest distance to " NH2BARG A 145 " =    2.182
peak=    3.210 closest distance to " CB  ALA A   1 " =    4.857
peak=    3.210 closest distance to " O   HOH Z 108 " =    2.676
peak=    3.208 closest distance to " O   HOH Z 250 " =    1.358
peak=    3.200 closest distance to " CA  ILE A 234 " =    0.882
peak=    3.196 closest distance to " O   THR A 220 " =    1.248
peak=    3.193 closest distance to " CD BLYS A 290 " =    0.984
peak=    3.192 closest distance to " N   ASN A 127 " =    1.241
peak=    3.192 closest distance to " NE2 GLN A  77 " =    3.310
peak=    3.189 closest distance to " OG  SER A  28 " =    1.440
peak=    3.185 closest distance to " CA  ASP A 191 " =    0.813
peak=    3.182 closest distance to " O   HOH Z 329 " =    4.005
peak=    3.169 closest distance to " O   HOH Z 422 " =    2.690
peak=    3.168 closest distance to " O   HOH Z 344 " =    3.187
peak=    3.166 closest distance to " O   PHE A 192 " =    1.453
peak=    3.160 closest distance to " O   HOH Z  59 " =    2.131
peak=    3.155 closest distance to " CD1 ILE A 263 " =    1.286
peak=    3.150 closest distance to " ND2 ASN A 110 " =    1.609
peak=    3.147 closest distance to " CB  HIS A 108 " =    0.754
peak=    3.144 closest distance to " CZ3 TRP A 266 " =    1.117
peak=    3.138 closest distance to " ND1 HIS A  81 " =    1.712
peak=    3.134 closest distance to " O   HOH Z 116 " =    1.797
peak=    3.129 closest distance to " CB  GLN A 205 " =    1.052
peak=    3.127 closest distance to " CG BARG A 102 " =    1.792
peak=    3.123 closest distance to " O   HOH Z  88 " =    1.810
peak=    3.118 closest distance to " CE1 TYR A 116 " =    1.369
peak=    3.117 closest distance to " C   TYR A 214 " =    1.483
peak=    3.114 closest distance to " O   ALA A   1 " =    1.697
peak=    3.110 closest distance to " O   HOH Z 295 " =    1.538
peak=    3.109 closest distance to " O   HOH Z 116 " =    3.128
peak=    3.106 closest distance to " O   HOH Z 421 " =    2.988
peak=    3.104 closest distance to " CB  SER A 210 " =    0.759
peak=    3.097 closest distance to " CB  SER A 216 " =    0.774
peak=    3.096 closest distance to " OG BSER A 134 " =    2.934
peak=    3.095 closest distance to " O   HOH Z 384 " =    2.924
peak=    3.087 closest distance to " O   SER A 164 " =    1.295
peak=    3.083 closest distance to " O   HOH Z  48 " =    1.681
peak=    3.083 closest distance to " CD1AILE A 234 " =    0.890
peak=    3.073 closest distance to " CA  THR A 221 " =    1.312
peak=    3.072 closest distance to " O   HOH Z 365 " =    2.852
peak=    3.070 closest distance to " CG BARG A 275 " =    1.408
peak=    3.067 closest distance to " O   HOH Z 430 " =    1.488
peak=    3.062 closest distance to " N   SER A 135 " =    1.311
peak=    3.056 closest distance to " CB  GLU A 236 " =    1.012
peak=    3.056 closest distance to " O   HOH Z  85 " =    2.398
peak=    3.055 closest distance to " O   GLN A 278 " =    1.524
peak=    3.050 closest distance to " OD1 ASN A 217 " =    1.809
peak=    3.049 closest distance to " OG1 THR A 294 " =    1.707
peak=    3.039 closest distance to " CB  ARG A 138 " =    0.998
peak=    3.039 closest distance to " OG BSER A  99 " =    2.308
peak=    3.026 closest distance to " CB  ALA A  43 " =    0.825

                           ----------holes----------                           

Number of peaks found at mFobs-DFmodel map (map cutoff=3.00 sigma)= 191         
Filter by distance & map next to the model:
   mapped sites are within: 0.521 - 5.635
   number of sites selected in [dist_min= 0.70, dist_max= 6.00]: 189 from: 191
   mapped sites are within: 0.757 - 5.635

peak=   -4.919 closest distance to " CD  GLN A  58 " =    0.906
peak=   -4.591 closest distance to " CG1 VAL A 112 " =    2.637
peak=   -4.573 closest distance to " CB  PRO A 243 " =    2.676
peak=   -4.529 closest distance to " CD  ARG A 156 " =    2.113
peak=   -4.487 closest distance to " O   VAL A  67 " =    2.726
peak=   -4.485 closest distance to " CD  ARG A  14 " =    3.504
peak=   -4.326 closest distance to " O   HOH Z 266 " =    5.358
peak=   -4.318 closest distance to " CZ3 TRP A 179 " =    1.144
peak=   -4.166 closest distance to " O   HOH Z 231 " =    2.282
peak=   -4.157 closest distance to " OG  SER A  97 " =    2.281
peak=   -4.148 closest distance to " O   ILE A 109 " =    2.561
peak=   -4.104 closest distance to " CD2 PHE A 192 " =    2.050
peak=   -4.088 closest distance to " CA  VAL A  67 " =    2.920
peak=   -4.080 closest distance to " C   HIS A 108 " =    1.110
peak=   -4.047 closest distance to " O   HOH Z  73 " =    2.268
peak=   -4.008 closest distance to " O   HOH Z 290 " =    1.116
peak=   -4.002 closest distance to " CG1 VAL A 112 " =    2.837
peak=   -3.995 closest distance to " O   HOH Z 372 " =    2.365
peak=   -3.932 closest distance to " O   HOH Z 196 " =    1.987
peak=   -3.919 closest distance to " CD2 PHE A  61 " =    2.597
peak=   -3.918 closest distance to " CG2 ILE A 263 " =    2.369
peak=   -3.877 closest distance to " O   PRO A 198 " =    1.301
peak=   -3.873 closest distance to " N   ALA A  43 " =    2.587
peak=   -3.869 closest distance to " OG BSER A 134 " =    1.354
peak=   -3.850 closest distance to " O   HOH Z 211 " =    1.619
peak=   -3.841 closest distance to " CG  GLN A 223 " =    1.949
peak=   -3.817 closest distance to " CE2 TYR A  30 " =    2.742
peak=   -3.813 closest distance to " O   HOH Z 198 " =    2.182
peak=   -3.800 closest distance to " OD1 ASN A 148 " =    1.494
peak=   -3.798 closest distance to " O   HOH Z 377 " =    2.151
peak=   -3.792 closest distance to " O   HOH Z  10 " =    1.492
peak=   -3.748 closest distance to " CD2 TYR A 293 " =    2.029
peak=   -3.745 closest distance to " O   HOH Z 114 " =    3.144
peak=   -3.726 closest distance to " CB  ASN A  39 " =    2.330
peak=   -3.725 closest distance to " CG1 VAL A 250 " =    2.738
peak=   -3.697 closest distance to " O   HOH Z 185 " =    2.337
peak=   -3.686 closest distance to " CA  ASP A 298 " =    1.108
peak=   -3.681 closest distance to " CD1 LEU A 101 " =    2.432
peak=   -3.676 closest distance to " NE2 GLN A 194 " =    1.881
peak=   -3.669 closest distance to " O   HOH Z 435 " =    2.867
peak=   -3.667 closest distance to " CA  GLY A 241 " =    3.217
peak=   -3.666 closest distance to " O   HOH Z 394 " =    1.454
peak=   -3.665 closest distance to " ND2 ASN A  45 " =    1.692
peak=   -3.664 closest distance to " CE  MET A 105 " =    2.484
peak=   -3.654 closest distance to " CB  ALA A  43 " =    2.628
peak=   -3.653 closest distance to " CD1 PHE A  59 " =    1.980
peak=   -3.651 closest distance to " O   HOH Z 407 " =    3.227
peak=   -3.650 closest distance to " O   HOH Z 389 " =    1.916
peak=   -3.644 closest distance to " OXT GLY A 302 " =    2.867
peak=   -3.624 closest distance to " CB  ASP A 132 " =    2.351
peak=   -3.610 closest distance to " NH2 ARG A 159 " =    2.404
peak=   -3.606 closest distance to " CB  ALA A 248 " =    2.406
peak=   -3.605 closest distance to " CG  ARG A 269 " =    2.503
peak=   -3.598 closest distance to " CD1 ILE A 151 " =    2.438
peak=   -3.596 closest distance to " CA  GLY A 241 " =    2.355
peak=   -3.593 closest distance to " CD  ARG A 139 " =    1.612
peak=   -3.579 closest distance to " NH2 ARG A  79 " =    1.559
peak=   -3.570 closest distance to " OD1 ASP A 171 " =    1.661
peak=   -3.560 closest distance to " CB  ALA A 291 " =    2.349
peak=   -3.553 closest distance to " O   HOH Z 351 " =    1.545
peak=   -3.546 closest distance to " C   MET A 188 " =    1.376
peak=   -3.543 closest distance to " NH2AARG A 275 " =    5.356
peak=   -3.543 closest distance to " CD  GLN A 223 " =    0.824
peak=   -3.534 closest distance to " NE2 GLN A 278 " =    1.749
peak=   -3.531 closest distance to " O   HOH Z 313 " =    1.988
peak=   -3.527 closest distance to " ND2 ASN A 249 " =    2.383
peak=   -3.518 closest distance to " ND2 ASN A  45 " =    1.163
peak=   -3.508 closest distance to " NE2 GLN A  88 " =    1.864
peak=   -3.504 closest distance to " CG  GLU A 277 " =    1.181
peak=   -3.499 closest distance to " N   SER A 212 " =    2.021
peak=   -3.496 closest distance to " O   HOH Z 311 " =    3.757
peak=   -3.484 closest distance to " CG  LYS A 193 " =    2.668
peak=   -3.474 closest distance to " CA  GLY A 203 " =    2.438
peak=   -3.461 closest distance to " O   HOH Z  60 " =    2.279
peak=   -3.454 closest distance to " CB  ALA A 291 " =    2.413
peak=   -3.454 closest distance to " N   ALA A 248 " =    1.701
peak=   -3.449 closest distance to " CZ3 TRP A 274 " =    1.052
peak=   -3.442 closest distance to " O   HOH Z  52 " =    1.372
peak=   -3.436 closest distance to " O   ALA A  10 " =    1.714
peak=   -3.428 closest distance to " O   HOH Z 198 " =    1.378
peak=   -3.421 closest distance to " CG  ARG A  66 " =    2.348
peak=   -3.419 closest distance to " CD2 LEU A 237 " =    2.836
peak=   -3.416 closest distance to " C   ALA A 158 " =    1.352
peak=   -3.412 closest distance to " CG  PHE A 283 " =    2.651
peak=   -3.412 closest distance to " CB  ALA A 248 " =    2.237
peak=   -3.410 closest distance to " O   PRO A 163 " =    2.121
peak=   -3.408 closest distance to " O   HOH Z 348 " =    2.269
peak=   -3.406 closest distance to " CB  PRO A 163 " =    2.467
peak=   -3.401 closest distance to " O   HOH Z 166 " =    1.982
peak=   -3.400 closest distance to " NE2 GLN A 103 " =    1.764
peak=   -3.398 closest distance to " C   SER A 206 " =    1.551
peak=   -3.390 closest distance to " CZ  PHE A 155 " =    1.189
peak=   -3.379 closest distance to " O   HOH Z  38 " =    1.466
peak=   -3.371 closest distance to " O   HOH Z 134 " =    2.942
peak=   -3.367 closest distance to " CA  GLY A 241 " =    2.861
peak=   -3.364 closest distance to " N   THR A 157 " =    1.613
peak=   -3.362 closest distance to " CG  GLN A  11 " =    1.736
peak=   -3.356 closest distance to " CG  HIS A  86 " =    1.115
peak=   -3.356 closest distance to " OG BSER A 134 " =    1.847
peak=   -3.353 closest distance to " O   HOH Z   6 " =    1.366
peak=   -3.348 closest distance to " CG  ASP A 231 " =    0.757
peak=   -3.347 closest distance to " C   LEU A 143 " =    1.055
peak=   -3.346 closest distance to " CG1 VAL A 197 " =    2.297
peak=   -3.345 closest distance to " CE BMET A  47 " =    1.634
peak=   -3.337 closest distance to " OD2 ASP A 171 " =    1.882
peak=   -3.333 closest distance to " O   HOH Z 421 " =    3.150
peak=   -3.331 closest distance to " SG ACYS A 201 " =    1.926
peak=   -3.319 closest distance to " O   HOH Z  51 " =    1.650
peak=   -3.318 closest distance to " O   HOH Z 357 " =    2.065
peak=   -3.318 closest distance to " N   THR A  52 " =    1.692
peak=   -3.318 closest distance to " O   SER A  95 " =    1.693
peak=   -3.317 closest distance to " O   HOH Z  44 " =    2.352
peak=   -3.315 closest distance to " CZ  TYR A 169 " =    1.753
peak=   -3.315 closest distance to " O   HOH Z  37 " =    1.811
peak=   -3.315 closest distance to " N   ALA A 226 " =    2.131
peak=   -3.312 closest distance to " O   HOH Z  11 " =    1.717
peak=   -3.311 closest distance to " CB  ASP A 286 " =    2.011
peak=   -3.311 closest distance to " O   GLN A 240 " =    2.154
peak=   -3.310 closest distance to " O   HOH Z 243 " =    1.975
peak=   -3.308 closest distance to " CD  ARG A 195 " =    5.173
peak=   -3.306 closest distance to " N   MET A 105 " =    2.726
peak=   -3.303 closest distance to " O   HOH Z 353 " =    2.185
peak=   -3.303 closest distance to " OH  TYR A 247 " =    2.098
peak=   -3.295 closest distance to " O   PHE A 218 " =    1.563
peak=   -3.292 closest distance to " CE3 TRP A 150 " =    2.271
peak=   -3.291 closest distance to " CD1 LEU A   5 " =    2.573
peak=   -3.289 closest distance to " N   MET A 188 " =    1.902
peak=   -3.289 closest distance to " N   GLN A  58 " =    1.742
peak=   -3.279 closest distance to " CG2 VAL A 189 " =    2.136
peak=   -3.273 closest distance to " O   ALA A  34 " =    2.090
peak=   -3.272 closest distance to " OD2 ASP A 171 " =    2.471
peak=   -3.268 closest distance to " CG1 VAL A  67 " =    3.024
peak=   -3.266 closest distance to " NE2 GLN A  88 " =    1.010
peak=   -3.259 closest distance to " CG2 ILE A  20 " =    2.829
peak=   -3.251 closest distance to " O   HOH Z 322 " =    1.226
peak=   -3.249 closest distance to " O   HOH Z 426 " =    1.607
peak=   -3.247 closest distance to " O   HOH Z 359 " =    3.105
peak=   -3.242 closest distance to " O   HOH Z 262 " =    2.872
peak=   -3.230 closest distance to " CD2 LEU A 300 " =    2.682
peak=   -3.228 closest distance to " CD1 ILE A 239 " =    2.112
peak=   -3.224 closest distance to " OG  SER A  62 " =    1.662
peak=   -3.219 closest distance to " O   HOH Z  43 " =    1.597
peak=   -3.216 closest distance to " O   SER A 135 " =    1.472
peak=   -3.210 closest distance to " O   HOH Z 241 " =    1.273
peak=   -3.202 closest distance to " CG  LEU A  83 " =    1.945
peak=   -3.201 closest distance to " CB  PHE A  16 " =    2.658
peak=   -3.200 closest distance to " CE3 TRP A 274 " =    2.558
peak=   -3.198 closest distance to " CE  LYS A  76 " =    2.692
peak=   -3.196 closest distance to " CZ  PHE A  38 " =    1.989
peak=   -3.196 closest distance to " O   GLY A 211 " =    1.436
peak=   -3.191 closest distance to " O   HOH Z 174 " =    4.171
peak=   -3.188 closest distance to " O   GLN A 240 " =    2.486
peak=   -3.187 closest distance to " CG1 VAL A 125 " =    1.930
peak=   -3.183 closest distance to " OE1 GLN A  88 " =    1.122
peak=   -3.182 closest distance to " CB  TRP A  85 " =    2.578
peak=   -3.181 closest distance to " O   HOH Z 177 " =    1.775
peak=   -3.174 closest distance to " CD1 LEU A 228 " =    2.328
peak=   -3.173 closest distance to " CG  ASN A 252 " =    1.621
peak=   -3.170 closest distance to " O   HOH Z 377 " =    1.512
peak=   -3.168 closest distance to " O   HOH Z  47 " =    1.675
peak=   -3.167 closest distance to " N   GLY A  23 " =    2.324
peak=   -3.164 closest distance to " CG  GLU A 152 " =    0.823
peak=   -3.160 closest distance to " O   HOH Z 264 " =    1.755
peak=   -3.158 closest distance to " CD2 HIS A 207 " =    2.474
peak=   -3.150 closest distance to " O   HOH Z 275 " =    1.543
peak=   -3.147 closest distance to " NH2 ARG A  79 " =    2.035
peak=   -3.146 closest distance to " ND2 ASN A  60 " =    1.309
peak=   -3.141 closest distance to " CE2 PHE A 218 " =    2.492
peak=   -3.138 closest distance to " O   HOH Z 313 " =    1.026
peak=   -3.132 closest distance to " O   HOH Z 128 " =    2.694
peak=   -3.131 closest distance to " O   VAL A 174 " =    2.091
peak=   -3.130 closest distance to " O   PRO A 198 " =    1.325
peak=   -3.126 closest distance to " O   HOH Z  76 " =    1.997
peak=   -3.125 closest distance to " OD2 ASP A 191 " =    1.534
peak=   -3.119 closest distance to " CA  ILE A 263 " =    1.218
peak=   -3.115 closest distance to " O   HOH Z 351 " =    1.395
peak=   -3.113 closest distance to " CG  TRP A 266 " =    1.912
peak=   -3.112 closest distance to " O   HOH Z 232 " =    1.448
peak=   -3.101 closest distance to " SD  MET A 188 " =    2.229
peak=   -3.093 closest distance to " O   HOH Z  13 " =    1.584
peak=   -3.091 closest distance to " OH  TYR A 247 " =    1.933
peak=   -3.088 closest distance to " O   SER A 276 " =    1.812
peak=   -3.087 closest distance to " O   HOH Z 191 " =    5.635
peak=   -3.085 closest distance to " CG2 THR A 178 " =    2.251
peak=   -3.084 closest distance to " O   HOH Z 266 " =    5.180
peak=   -3.071 closest distance to " CG2 THR A 221 " =    2.265
peak=   -3.070 closest distance to " CB  PRO A 163 " =    2.506
peak=   -3.065 closest distance to " CA  SER A 135 " =    1.311
peak=   -3.049 closest distance to " O   HOH Z 380 " =    1.578

================= overall refinement statistics: step by step =================

****************** REFINEMENT STATISTICS STEP BY STEP ******************
leading digit, like 1_, means number of macro-cycle                     
0    : statistics at the very beginning when nothing is done yet        
1_bss: bulk solvent correction and/or (anisotropic) scaling             
1_xyz: refinement of coordinates                                        
1_adp: refinement of ADPs (Atomic Displacement Parameters)              
1_occ: refinement of individual occupancies                             
------------------------------------------------------------------------
 R-factors, x-ray target values and norm of gradient of x-ray target
 stage     r-work r-free  xray_target_w  xray_target_t
   0    :  0.3101 0.2985   6.005169e+00   5.978673e+00
   1_bss:  0.2955 0.2848   5.976916e+00   5.947006e+00
   1_xyz:  0.1663 0.1871   5.437632e+00   5.536870e+00
   1_adp:  0.1538 0.1890   5.384971e+00   5.556769e+00
   1_occ:  0.1533 0.1889   5.383180e+00   5.555796e+00
   2_bss:  0.1516 0.1867   5.374275e+00   5.545610e+00
   2_xyz:  0.1277 0.1622   5.224571e+00   5.419476e+00
   2_adp:  0.1214 0.1613   5.190922e+00   5.404815e+00
   2_occ:  0.1213 0.1612   5.190635e+00   5.404755e+00
   3_bss:  0.1211 0.1610   5.189297e+00   5.403814e+00
   3_xyz:  0.1135 0.1589   5.152611e+00   5.390933e+00
   3_adp:  0.1137 0.1568   5.147916e+00   5.381212e+00
   3_occ:  0.1136 0.1568   5.147873e+00   5.381689e+00
   4_bss:  0.1135 0.1556   5.144613e+00   5.375916e+00
   4_xyz:  0.1091 0.1554   5.125128e+00   5.375704e+00
   4_adp:  0.1095 0.1552   5.126835e+00   5.374700e+00
   4_occ:  0.1095 0.1552   5.126960e+00   5.375113e+00
   5_bss:  0.1094 0.1552   5.126980e+00   5.375156e+00
   5_xyz:  0.1103 0.1563   5.135588e+00   5.383793e+00
   5_adp:  0.1099 0.1564   5.134172e+00   5.385073e+00
   5_occ:  0.1099 0.1565   5.134359e+00   5.385472e+00
   5_bss:  0.1098 0.1564   5.134537e+00   5.385753e+00
------------------------------------------------------------------------
 stage     k_sol   b_sol     b11     b22     b33     b12     b13     b23
   0    :  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
   1_bss:  0.320  64.888  -3.045  -2.066   2.408  -0.000   0.000   0.000
   1_xyz:  0.320  64.888  -3.045  -2.066   2.408  -0.000   0.000   0.000
   1_adp:  0.320  64.888  -3.045  -2.066   2.408  -0.000   0.000   0.000
   1_occ:  0.320  64.888  -3.045  -2.066   2.408  -0.000   0.000   0.000
   2_bss:  0.336  69.453  -3.017  -2.366  -0.128  -0.000  -0.000  -0.000
   2_xyz:  0.336  69.453  -3.017  -2.366  -0.128  -0.000  -0.000  -0.000
   2_adp:  0.336  69.453  -3.017  -2.366  -0.128  -0.000  -0.000  -0.000
   2_occ:  0.336  69.453  -3.017  -2.366  -0.128  -0.000  -0.000  -0.000
   3_bss:  0.336  69.453  -2.535  -2.070  -0.413  -0.000  -0.000  -0.000
   3_xyz:  0.336  69.453  -2.535  -2.070  -0.413  -0.000  -0.000  -0.000
   3_adp:  0.336  69.453  -2.535  -2.070  -0.413  -0.000  -0.000  -0.000
   3_occ:  0.336  69.453  -2.535  -2.070  -0.413  -0.000  -0.000  -0.000
   4_bss:  0.324  59.305  -2.345  -1.960  -0.486  -0.000  -0.000  -0.000
   4_xyz:  0.324  59.305  -2.345  -1.960  -0.486  -0.000  -0.000  -0.000
   4_adp:  0.324  59.305  -2.345  -1.960  -0.486  -0.000  -0.000  -0.000
   4_occ:  0.324  59.305  -2.345  -1.960  -0.486  -0.000  -0.000  -0.000
   5_bss:  0.324  59.305  -2.209  -1.845  -0.409  -0.000  -0.000  -0.000
   5_xyz:  0.324  59.305  -2.209  -1.845  -0.409  -0.000  -0.000  -0.000
   5_adp:  0.324  59.305  -2.209  -1.845  -0.409  -0.000  -0.000  -0.000
   5_occ:  0.324  59.305  -2.209  -1.845  -0.409  -0.000  -0.000  -0.000
   5_bss:  0.317  54.138  -1.979  -1.627  -0.209  -0.000  -0.000  -0.000
------------------------------------------------------------------------
 stage     <pher>    fom   alpha         beta
   0    :  30.285 0.7584  0.9086    24895.169
   1_bss:  29.125 0.7696  0.8961    22208.985
   1_xyz:  17.110 0.8896  0.9939     8747.502
   1_adp:  17.599 0.8847  0.9869     9024.982
   1_occ:  17.574 0.8848  0.9866     8998.099
   2_bss:  17.258 0.8879  0.9580     8855.633
   2_xyz:  14.594 0.9102  0.9674     6722.666
   2_adp:  14.280 0.9129  0.9606     6490.155
   2_occ:  14.278 0.9129  0.9605     6487.950
   3_bss:  14.251 0.9131  0.9666     6481.771
   3_xyz:  13.929 0.9159  0.9692     6357.919
   3_adp:  13.700 0.9178  0.9644     6262.562
   3_occ:  13.710 0.9177  0.9643     6266.051
   4_bss:  13.594 0.9186  0.9668     6120.223
   4_xyz:  13.611 0.9183  0.9677     6143.009
   4_adp:  13.563 0.9188  0.9623     6142.283
   4_occ:  13.572 0.9188  0.9622     6145.810
   5_bss:  13.573 0.9188  0.9660     6146.721
   5_xyz:  13.703 0.9178  0.9650     6257.426
   5_adp:  13.726 0.9177  0.9583     6265.918
   5_occ:  13.733 0.9176  0.9582     6270.988
   5_bss:  13.739 0.9176  0.9642     6270.215
------------------------------------------------------------------------
 stage       angl   bond   chir   dihe   plan   repu  geom_target
   0    :   1.822  0.010  0.101 15.968  0.009  4.115   1.6238e-01
   1_bss:   1.822  0.010  0.101 15.968  0.009  4.115   1.6238e-01
   1_xyz:   1.077  0.009  0.072 15.245  0.004  4.124   6.5747e-02
   1_adp:   1.077  0.009  0.072 15.245  0.004  4.124   6.5747e-02
   1_occ:   1.077  0.009  0.072 15.245  0.004  4.124   6.5747e-02
   2_bss:   1.077  0.009  0.072 15.245  0.004  4.124   6.5747e-02
   2_xyz:   0.978  0.007  0.075 14.906  0.004  4.127   5.7687e-02
   2_adp:   0.978  0.007  0.075 14.906  0.004  4.127   5.7687e-02
   2_occ:   0.978  0.007  0.075 14.906  0.004  4.127   5.7687e-02
   3_bss:   0.978  0.007  0.075 14.906  0.004  4.127   5.7687e-02
   3_xyz:   1.031  0.009  0.079 14.893  0.004  4.134   6.4685e-02
   3_adp:   1.031  0.009  0.079 14.893  0.004  4.134   6.4685e-02
   3_occ:   1.031  0.009  0.079 14.893  0.004  4.134   6.4685e-02
   4_bss:   1.031  0.009  0.079 14.893  0.004  4.134   6.4685e-02
   4_xyz:   1.130  0.012  0.088 15.075  0.004  4.139   7.9914e-02
   4_adp:   1.130  0.012  0.088 15.075  0.004  4.139   7.9914e-02
   4_occ:   1.130  0.012  0.088 15.075  0.004  4.139   7.9914e-02
   5_bss:   1.130  0.012  0.088 15.075  0.004  4.139   7.9914e-02
   5_xyz:   1.072  0.010  0.084 14.907  0.004  4.139   7.1561e-02
   5_adp:   1.072  0.010  0.084 14.907  0.004  4.139   7.1561e-02
   5_occ:   1.072  0.010  0.084 14.907  0.004  4.139   7.1561e-02
   5_bss:   1.072  0.010  0.084 14.907  0.004  4.139   7.1561e-02
------------------------------------------------------------------------
                      Maximal deviations:
 stage       angl   bond   chir   dihe   plan   repu       |grad|
   0    :   9.874  0.070  0.314 85.889  0.055  1.806   2.4343e-01
   1_bss:   9.874  0.070  0.314 85.889  0.055  1.806   2.4343e-01
   1_xyz:   8.600  0.047  0.238 82.034  0.032  2.356   5.8047e-02
   1_adp:   8.600  0.047  0.238 82.034  0.032  2.356   5.8047e-02
   1_occ:   8.600  0.047  0.238 82.034  0.032  2.356   5.8047e-02
   2_bss:   8.600  0.047  0.238 82.034  0.032  2.356   5.8047e-02
   2_xyz:   6.980  0.035  0.227 82.215  0.042  2.397   3.6289e-02
   2_adp:   6.980  0.035  0.227 82.215  0.042  2.397   3.6289e-02
   2_occ:   6.980  0.035  0.227 82.215  0.042  2.397   3.6289e-02
   3_bss:   6.980  0.035  0.227 82.215  0.042  2.397   3.6289e-02
   3_xyz:   7.432  0.048  0.266 83.221  0.039  2.372   4.4750e-02
   3_adp:   7.432  0.048  0.266 83.221  0.039  2.372   4.4750e-02
   3_occ:   7.432  0.048  0.266 83.221  0.039  2.372   4.4750e-02
   4_bss:   7.432  0.048  0.266 83.221  0.039  2.372   4.4750e-02
   4_xyz:   7.681  0.054  0.296 82.829  0.037  2.242   6.2050e-02
   4_adp:   7.681  0.054  0.296 82.829  0.037  2.242   6.2050e-02
   4_occ:   7.681  0.054  0.296 82.829  0.037  2.242   6.2050e-02
   5_bss:   7.681  0.054  0.296 82.829  0.037  2.242   6.2050e-02
   5_xyz:   7.333  0.052  0.273 83.079  0.035  2.320   5.2663e-02
   5_adp:   7.333  0.052  0.273 83.079  0.035  2.320   5.2663e-02
   5_occ:   7.333  0.052  0.273 83.079  0.035  2.320   5.2663e-02
   5_bss:   7.333  0.052  0.273 83.079  0.035  2.320   5.2663e-02
------------------------------------------------------------------------
           |-----overall-----|---macromolecule----|------solvent-------|
  stage    b_max  b_min  b_ave  b_max  b_min  b_ave  b_max  b_min  b_ave
   0    :  63.06   5.09  16.02  49.51   5.09  12.19  63.06   6.19  36.87
   1_bss:  63.06   5.09  16.02  49.51   5.09  12.19  63.06   6.19  36.87
   1_xyz:  63.06   5.09  16.02  49.51   5.09  12.19  63.06   6.19  36.87
   1_adp:  86.27   0.00  16.47  86.27   0.00  12.60  63.97   6.91  37.53
   1_occ:  86.27   0.00  16.47  86.27   0.00  12.60  63.97   6.91  37.53
   2_bss:  86.27   0.00  16.47  86.27   0.00  12.60  63.97   6.91  37.53
   2_xyz:  86.27   0.00  16.47  86.27   0.00  12.60  63.97   6.91  37.53
   2_adp:  83.67   0.00  17.10  83.67   0.00  12.83  77.11   6.18  40.33
   2_occ:  83.67   0.00  17.10  83.67   0.00  12.83  77.11   6.18  40.33
   3_bss:  83.67   0.00  17.10  83.67   0.00  12.83  77.11   6.18  40.33
   3_xyz:  83.67   0.00  17.10  83.67   0.00  12.83  77.11   6.18  40.33
   3_adp:  81.76   1.19  16.50  81.76   1.19  12.55  75.24   3.11  37.96
   3_occ:  81.76   1.19  16.50  81.76   1.19  12.55  75.24   3.11  37.96
   4_bss:  81.76   1.19  16.50  81.76   1.19  12.55  75.24   3.11  37.96
   4_xyz:  81.76   1.19  16.50  81.76   1.19  12.55  75.24   3.11  37.96
   4_adp:  77.82   1.44  16.08  77.82   1.44  12.32  72.64   4.32  36.53
   4_occ:  77.82   1.44  16.08  77.82   1.44  12.32  72.64   4.32  36.53
   5_bss:  77.82   1.44  16.08  77.82   1.44  12.32  72.64   4.32  36.53
   5_xyz:  77.82   1.44  16.08  77.82   1.44  12.32  72.64   4.32  36.53
   5_adp:  77.53   1.07  15.96  77.53   1.07  12.15  72.22   5.72  36.68
   5_occ:  77.53   1.07  15.96  77.53   1.07  12.15  72.22   5.72  36.68
   5_bss:  77.49   1.04  15.92  77.49   1.04  12.11  72.19   5.68  36.64
------------------------------------------------------------------------
 stage        Deviation of refined
              model from start model
               max      min     mean
   0    :    0.000    0.000    0.000
   1_bss:    0.000    0.000    0.000
   1_xyz:    0.841    0.022    0.290
   1_adp:    0.841    0.022    0.290
   1_occ:    0.841    0.022    0.290
   2_bss:    0.841    0.022    0.290
   2_xyz:    0.802    0.028    0.324
   2_adp:    0.802    0.028    0.324
   2_occ:    0.802    0.028    0.324
   3_bss:    0.802    0.028    0.324
   3_xyz:    1.061    0.043    0.354
   3_adp:    1.061    0.043    0.354
   3_occ:    1.061    0.043    0.354
   4_bss:    1.061    0.043    0.354
   4_xyz:    1.237    0.014    0.366
   4_adp:    1.237    0.014    0.366
   4_occ:    1.237    0.014    0.366
   5_bss:    1.237    0.014    0.366
   5_xyz:    1.303    0.023    0.371
   5_adp:    1.303    0.023    0.371
   5_occ:    1.303    0.023    0.371
   5_bss:    1.303    0.023    0.371
------------------------------------------------------------------------

CPU time actual refinement: 330.24


============================== Exporting results ==============================

Writing refined structure to PDB file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_800/model_refine_001.pdb
n_use            =  2823
n_use_u_iso      =  2823
n_use_u_aniso    =  0
n_grad_site      =  0
n_grad_u_iso     =  0
n_grad_u_aniso   =  0
n_grad_occupancy =  106
n_grad_fp        =  0
n_grad_fdp       =  0
n_anisotropic_flag =  0
total number of scatterers =  2823

Writing 2mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_800/model_refine_001_2mFobs-DFmodel.map
Writing mFobs-DFmodel XPLOR map to file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_800/model_refine_001_mFobs-DFmodel.map
Writing map coefficients to MTZ file:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_800/model_refine_001_map_coeffs.mtz

Writing default parameters for subsequent refinement:
  /net/cci-filer1/vol1/tmp/phzwart/tassos/noshake/run_800/model_refine_002.def


=============================== Detailed timings ==============================

Pure refinement (no I/O, processing, etc)= 330.09 
  Macro-tasks:
    bulk solvent and scale       = 40.04  
    individual site refinement   = 134.08 
    weights calculation          = 29.11  
    collect and process          = 6.54   
    model show statistics        = 0.12   
    TOTAL for macro-tasks        = 209.89 
  Micro-tasks:
    mask                            = 1.16   
    f_calc                          = 104.74 
    alpha_beta                      = 8.08   
    target                          = 1.13   
    gradients_wrt_atomic_parameters = 114.63 
    fmodel                         = 6.77   
    r_factors                      = 0.16   
    phase_errors                   = 11.31  
    foms                           = 0.29   
    TOTAL for micro-tasks          = 248.27 
NUMBER OF MASK CALCS=  3
Time per interpreted Python bytecode instruction: 4.636 micro seconds
Total CPU time: 5.72 minutes
from_scatterers_fft:    669 calls, 104.38 s
gradients_fft:          614 calls, 100.73 s

=========================== phenix.refine: finished ===========================

# Date 2008-01-16 Time 05:41:46 PST -0800 (1200490906.93 s)
Start R-work = 0.3101, R-free = 0.2985 (no bulk solvent and anisotropic scale)
Final R-work = 0.1315, R-free = 0.1748 (no bulk solvent and anisotropic scale)

Start R-work = 0.2955, R-free = 0.2848
Final R-work = 0.1098, R-free = 0.1564