--------------------------------------------------------------------------------
JobId          : LAPTOP-ML27RQMS-0-6788a99b
Name           : sitemap_4
Program        : SiteMap
Version        : 2023-4 build 132
Host           : LAPTOP-ML27RQMS
Dir            : F:\human metapeunomia virus projects\Database\4 Drugs\5 phosphoprotein\sitemap_4
HostEntry      : localhost
JobHost        : LAPTOP-ML27RQMS
JobDir         : C:\Users\Abbas Khan\AppData\Local\Schrodinger\tmp\sitemap_4
JobSchrodinger : C:\Program Files\Schrodinger2023-4
Commandline    : C:\Program Files\Schrodinger2023-4\sitemap.exe sitemap_4.in -HOST localhost:1 -PROJ "C:\Users\Abbas Khan\AppData\Local\Schrodinger\tmp\Tmp_16Jan2025_0837_35322" -DISP append -VIEWNAME sitemap_gui.SiteMapUI -TMPLAUNCHDIR
StartTime      : 2025-01-16-11:39:24
--------------------------------------------------------------------------------

== Begin input keywords ==
ADDPHIL  -8.0
ADDPHOB  -0.5
ADDSP  True
COMPRESS  True
CUTOFF  20.0
D2THRESH  3.1
DTHRESH  6.5
DVSCALE  2.5
ENCLOSURE  0.5
EXTEND  3
FAKE  False
FFIELD  OPLS_2005
GRID  0.7
KEEPELEC  False
KEEPVDW  False
KEEPVOLPTS  False
KMAX  3
KMAX2  5
MAPDIST  4.0
MARGIN  6.0
MAXDIST  8.0
MAXSITES  2
MAXVDW  1.1
MINGROUP  3
MODBALANCE  False
MODCHARGES  True
MODPHOBIC  3
NEARRES  3.5
NTHRESH  3
PROT  sitemap_4.mae
R2THRESH  4.1
REPORTSIZE  15
ROUND  False
RTHRESH  5.0
SITEBOX  6.0
VERBOSITY  0
WRITEGRIDS  False
WRITEPOT  False
WRITESTRUCTS  True
WRITEVIS  True
== End input keywords ==

== Begin single-receptor SiteMap calculation ==
[running at reduced cpu priority]

-- Begin site search --
 Parameters for this calculation:
 sitecut =  0.500000000000000     
 sitescmin =   1.10000000000000     
 afactor =   1.00000000000000     
 bfactor =   1.00000000000000     
 imaxsite =           8
 ithresh =           3
 mingroup =           3
 kmax =           3
 kmax2 =           5
 r2thresh =   4.10000000000000     
 dvscale =   2.50000000000000     
 dvscnorm =   2.50000000000000     
 dvscbig =   2.50000000000000     
 border =   2.00000000000000     
 dthresh =   6.50000000000000     
 rthresh =   5.00000000000000     
 maxgroup =         100
 r2thresh =   4.10000000000000     
 nthresh =           3
 ndir =         110
 use_vdw = T
 repname = none
 repsize =          15
 maxrep =           2
 sitelis = sites.lis
 profile = none
 sitelig = none
 siteasl = none
 use_sitelig =  T
 sitebox =   6.00000000000000     
 writepdb =  F
 number of protein atoms =        3957
Starting findsites:  Thursday, January 16 2025, at 11:39:26 Pakistan Standard Time
ptypes obtained:  Thursday, January 16 2025, at 11:39:27 Pakistan Standard Time
lj parameters obtained:  Thursday, January 16 2025, at 11:39:27 Pakistan Standard Time
Basic parameters obtained:  Thursday, January 16 2025, at 11:39:27 Pakistan Standard Time
Receptor parameterization completed:  Thursday, January 16 2025, at 11:39:27 Pakistan Standard Time
 scaled value of sitecut =   55.0000000000000     
 sphere directions set up         110
Thursday, January 16 2025, at 11:39:27 Pakistan Standard Time
 FINDSITES using entire protein
 boundaries   92.1964840000000        189.138980000000     
   82.0840160000000        156.305896000000        120.849286000000     
   174.955960000000     
 box          97          74          54
 maximum number of atoms in a sitebox =           8
Site points found:  Thursday, January 16 2025, at 11:39:27 Pakistan Standard Time
 boxes, patoms in boxes, empty boxes =       19845        3957       18344
 total, outside sites =      387612      336227
Site points pruned:  Thursday, January 16 2025, at 11:39:28 Pakistan Standard Time
final goodsites =       393
        91 sites will be removed
       302 good sites remain
Number of site groups found =    14

  Group  index  size  score     x       y       z     stdev
    1      3     49    1.42  165.20  118.60  162.45    3.55
    2     11     45    1.34  165.97  119.38  149.79    3.35
    3      7     34    1.46  143.22  108.56  158.52    2.03
    4      4     29    1.59  156.28  104.35  159.42    2.08
    5      2     29    1.44  137.51  117.88  164.02    2.44
    6      1     26    1.75  150.40  119.92  155.40    2.58
    7      6     24    1.43  159.86  132.49  150.13    3.48
    8      9     22    1.45  154.14  107.44  151.67    1.59
    9      5     17    1.38  178.06   93.96  144.08    3.67
   10      8     11    1.56  171.10  130.52  152.53    1.07
   11     13     10    1.47  160.03  128.37  143.08    1.23
   12     10      4    1.44  172.62  136.36  140.65    0.78
   13     14      1    1.42  183.20   95.08  152.85    0.00
   14     12      1    1.69  167.20  125.08  141.85    0.00

Inter-group relationships
     g1     g2     n1     n2    dmin    davg   spread  ratio     x1      y1      z1      x2      y2      z2
      1      2     49     45    7.14   12.71    6.90    1.84  165.20  118.60  162.45  165.97  119.38  149.79
      1      3     49     34   19.72   24.49    5.58    4.39  165.20  118.60  162.45  143.22  108.56  158.52
      1      4     49     29   11.87   17.09    5.62    3.04  165.20  118.60  162.45  156.28  104.35  159.42
      1      5     49     29   22.20   27.75    5.99    4.63  165.20  118.60  162.45  137.51  117.88  164.02
      1      6     49     26    9.17   16.45    6.13    2.68  165.20  118.60  162.45  150.40  119.92  155.40
      1      7     49     24   13.78   19.31    7.03    2.75  165.20  118.60  162.45  159.86  132.49  150.13
      1      8     49     22   15.30   19.05    5.14    3.70  165.20  118.60  162.45  154.14  107.44  151.67
      1      9     49     17   22.74   33.31    7.21    4.62  165.20  118.60  162.45  178.06   93.96  144.08
      1     10     49     11   13.93   16.59    4.62    3.59  165.20  118.60  162.45  171.10  130.52  152.53
      1     11     49     10   18.68   22.30    4.78    4.67  165.20  118.60  162.45  160.03  128.37  143.08
      1     12     49      4   26.65   29.08    4.33    6.72  165.20  118.60  162.45  172.62  136.36  140.65
      2      3     45     34   21.12   26.67    5.38    4.95  165.97  119.38  149.79  143.22  108.56  158.52
      2      4     45     29   14.87   20.32    5.43    3.74  165.97  119.38  149.79  156.28  104.35  159.42
      2      5     45     29   26.40   31.86    5.80    5.50  165.97  119.38  149.79  137.51  117.88  164.02
      2      6     45     26   12.85   16.57    5.93    2.79  165.97  119.38  149.79  150.40  119.92  155.40
      2      7     45     24   12.04   14.46    6.83    2.12  165.97  119.38  149.79  159.86  132.49  150.13
      2      8     45     22   11.53   16.92    4.95    3.42  165.97  119.38  149.79  154.14  107.44  151.67
      2      9     45     17   22.41   28.72    7.02    4.09  165.97  119.38  149.79  178.06   93.96  144.08
      2     10     45     11    9.54   12.56    4.42    2.84  165.97  119.38  149.79  171.10  130.52  152.53
      2     11     45     10    9.00   12.69    4.58    2.77  165.97  119.38  149.79  160.03  128.37  143.08
      2     12     45      4   17.29   20.39    4.13    4.94  165.97  119.38  149.79  172.62  136.36  140.65
      3      4     34     29    9.85   13.75    4.11    3.35  143.22  108.56  158.52  156.28  104.35  159.42
      3      5     34     29    6.40   12.23    4.48    2.73  143.22  108.56  158.52  137.51  117.88  164.02
 groups           3           5  will be considered for merger
site groups connected  140.20  112.08  158.85  82    4.00   4   3   3
                       140.20  114.08  158.85
 successful merge of groups           3           5
Number of site groups found =    13

  Group  index  size  score     x       y       z     stdev
    1      2     63    1.45  140.61  112.83  161.04    6.49
    2      3     49    1.42  165.20  118.60  162.45    3.55
    3     10     45    1.34  165.97  119.38  149.79    3.35
    4      4     29    1.59  156.28  104.35  159.42    2.08
    5      1     26    1.75  150.40  119.92  155.40    2.58
    6      6     24    1.43  159.86  132.49  150.13    3.48
    7      8     22    1.45  154.14  107.44  151.67    1.59
    8      5     17    1.38  178.06   93.96  144.08    3.67
    9      7     11    1.56  171.10  130.52  152.53    1.07
   10     12     10    1.47  160.03  128.37  143.08    1.23
   11      9      4    1.44  172.62  136.36  140.65    0.78
   12     13      1    1.42  183.20   95.08  152.85    0.00
   13     11      1    1.69  167.20  125.08  141.85    0.00

Inter-group relationships
     g1     g2     n1     n2    dmin    davg   spread  ratio     x1      y1      z1      x2      y2      z2
      1      2     63     49   19.72   25.30   10.04    2.52  140.61  112.83  161.04  165.20  118.60  162.45
      1      3     63     45   21.12   28.51    9.84    2.90  140.61  112.83  161.04  165.97  119.38  149.79
      1      4     63     29    9.85   17.89    8.57    2.09  140.61  112.83  161.04  156.28  104.35  159.42
      1      5     63     26    9.27   13.34    9.07    1.47  140.61  112.83  161.04  150.40  119.92  155.40
      1      6     63     24   22.58   29.60    9.97    2.97  140.61  112.83  161.04  159.86  132.49  150.13
      1      7     63     22    8.06   17.31    8.08    2.14  140.61  112.83  161.04  154.14  107.44  151.67
      1      8     63     17   33.48   45.23   10.16    4.45  140.61  112.83  161.04  178.06   93.96  144.08
      1      9     63     11   33.54   36.26    7.56    4.79  140.61  112.83  161.04  171.10  130.52  152.53
      1     10     63     10   26.94   30.68    7.72    3.97  140.61  112.83  161.04  160.03  128.37  143.08
      1     11     63      4   42.06   44.65    7.27    6.15  140.61  112.83  161.04  172.62  136.36  140.65
      2      3     49     45    7.14   12.71    6.90    1.84  165.20  118.60  162.45  165.97  119.38  149.79
      2      4     49     29   11.87   17.09    5.62    3.04  165.20  118.60  162.45  156.28  104.35  159.42
      2      5     49     26    9.17   16.45    6.13    2.68  165.20  118.60  162.45  150.40  119.92  155.40
      2      6     49     24   13.78   19.31    7.03    2.75  165.20  118.60  162.45  159.86  132.49  150.13
      2      7     49     22   15.30   19.05    5.14    3.70  165.20  118.60  162.45  154.14  107.44  151.67
      2      8     49     17   22.74   33.31    7.21    4.62  165.20  118.60  162.45  178.06   93.96  144.08
      2      9     49     11   13.93   16.59    4.62    3.59  165.20  118.60  162.45  171.10  130.52  152.53
      2     10     49     10   18.68   22.30    4.78    4.67  165.20  118.60  162.45  160.03  128.37  143.08
      2     11     49      4   26.65   29.08    4.33    6.72  165.20  118.60  162.45  172.62  136.36  140.65
      3      4     45     29   14.87   20.32    5.43    3.74  165.97  119.38  149.79  156.28  104.35  159.42
      3      5     45     26   12.85   16.57    5.93    2.79  165.97  119.38  149.79  150.40  119.92  155.40
      3      6     45     24   12.04   14.46    6.83    2.12  165.97  119.38  149.79  159.86  132.49  150.13
      3      7     45     22   11.53   16.92    4.95    3.42  165.97  119.38  149.79  154.14  107.44  151.67
      3      8     45     17   22.41   28.72    7.02    4.09  165.97  119.38  149.79  178.06   93.96  144.08
      3      9     45     11    9.54   12.56    4.42    2.84  165.97  119.38  149.79  171.10  130.52  152.53
      3     10     45     10    9.00   12.69    4.58    2.77  165.97  119.38  149.79  160.03  128.37  143.08
      3     11     45      4   17.29   20.39    4.13    4.94  165.97  119.38  149.79  172.62  136.36  140.65
      4      5     29     26   14.07   17.13    4.66    3.68  156.28  104.35  159.42  150.40  119.92  155.40
      4      6     29     24   24.12   29.85    5.55    5.38  156.28  104.35  159.42  159.86  132.49  150.13
      4      7     29     22    5.39    8.61    3.67    2.35  156.28  104.35  159.42  154.14  107.44  151.67
 groups           4           7  will be considered for merger
      4      8     29     17   21.77   28.59    5.74    4.98  156.28  104.35  159.42  178.06   93.96  144.08
      4      9     29     11   27.29   30.86    3.15    9.80  156.28  104.35  159.42  171.10  130.52  152.53
      4     10     29     10   25.26   29.30    3.31    8.86  156.28  104.35  159.42  160.03  128.37  143.08
      4     11     29      4   37.22   40.55    2.85   14.21  156.28  104.35  159.42  172.62  136.36  140.65
      5      6     26     24    9.49   16.59    6.06    2.74  150.40  119.92  155.40  159.86  132.49  150.13
      5      7     26     22    8.94   13.55    4.18    3.24  150.40  119.92  155.40  154.14  107.44  151.67
      5      8     26     17   33.36   39.59    6.25    6.34  150.40  119.92  155.40  178.06   93.96  144.08
      5      9     26     11   19.65   23.43    3.65    6.41  150.40  119.92  155.40  171.10  130.52  152.53
      5     10     26     10   14.76   17.77    3.81    4.66  150.40  119.92  155.40  160.03  128.37  143.08
      5     11     26      4   28.65   31.33    3.36    9.33  150.40  119.92  155.40  172.62  136.36  140.65
      6      7     24     22   20.12   25.74    5.07    5.07  159.86  132.49  150.13  154.14  107.44  151.67
      6      8     24     17   37.43   43.03    7.14    6.02  159.86  132.49  150.13  178.06   93.96  144.08
      6      9     24     11    7.81   11.65    4.55    2.56  159.86  132.49  150.13  171.10  130.52  152.53
      6     10     24     10    5.74    8.17    4.71    1.74  159.86  132.49  150.13  160.03  128.37  143.08
 groups           6          10  will be considered for merger
      6     11     24      4   10.82   16.36    4.25    3.85  159.86  132.49  150.13  172.62  136.36  140.65
      7      8     22     17   22.49   28.49    5.26    5.41  154.14  107.44  151.67  178.06   93.96  144.08
      7      9     22     11   26.48   28.65    2.67   10.74  154.14  107.44  151.67  171.10  130.52  152.53
      7     10     22     10   19.62   23.38    2.83    8.27  154.14  107.44  151.67  160.03  128.37  143.08
      7     11     22      4   33.67   36.04    2.37   15.20  154.14  107.44  151.67  172.62  136.36  140.65
      8      9     17     11   33.48   38.16    4.74    8.05  178.06   93.96  144.08  171.10  130.52  152.53
      8     10     17     10   34.13   38.86    4.90    7.94  178.06   93.96  144.08  160.03  128.37  143.08
      8     11     17      4   39.51   42.88    4.44    9.65  178.06   93.96  144.08  172.62  136.36  140.65
      9     10     11     10   12.08   14.71    2.30    6.39  171.10  130.52  152.53  160.03  128.37  143.08
      9     11     11      4   12.12   13.32    1.85    7.20  171.10  130.52  152.53  172.62  136.36  140.65
     10     11     10      4   13.38   15.11    2.01    7.53  160.03  128.37  143.08  172.62  136.36  140.65
Sites linked and merged:  Thursday, January 16 2025, at 11:39:28 Pakistan Standard Time
 Storing receptor data

Site-finding complete.
Number of sites to map/eval:  2

-- Mapping site  1 --
jobname: sitemap_4_site_1
all SiteMap grid files will be generated
 philic map specified
 phobic map specified
 donor map specified
 acceptor map specified
 metal-ligation map specified
 surface-display map specified
grid margin:     6.00
grid spacing:     0.70
non-bonded cutoff:    20.00
ligand/sitepoints file: 
protein coordinates/parameters file: 
output map/grid files will be written to the current directory
vis files will be written
protein charges will be modified to reduce formal charges and adjust donor/acceptor potentials
protein radii will be modified to allow closer approach to donor and acceptor heteroatoms
phobic areas will be modified to emphasize enclosed regions and to deemphasize exposed regions using alternative method
all input instructions read
 Getting site data
ligand xcm,ycm,zcm,xrange,yrange,zrange139.696113.584161.849 11.000 13.000 10.000

 Reusing receptor data from site-finding stage.

Sitemap: electrostatic+vdw interaction energy
Map field of *enzyme* in region of *inhibitor*

computing site maps ...
grid lim (orig) 128.196 151.196 101.084 126.084 150.849 172.849
grid lim (adj)  128.146 151.246 100.984 126.184 150.649 173.049
grid point counts   34   37   33
total grid points   41514

 3957 receptor atoms read
grid: adjdip
number of grid points within emin, emax limits =    37310
 maximum grid value before cutoff =               -0.026
 minimum grid value before cutoff =   -684.568

philic and phobic grids formed
grid: surf
number of grid points within emin, emax limits =     6449
 maximum grid value before cutoff =         56024400.687
 minimum grid value before cutoff =     -2.718

grid: phil
number of grid points within emin, emax limits =    21247
 maximum grid value before cutoff =         56024351.899
 minimum grid value before cutoff =    -22.636

grid: phob
number of grid points within emin, emax limits =     6250
 maximum grid value before cutoff =         56024415.324
 minimum grid value before cutoff =     -2.155

mod_phobic: phobthresh, philthresh =  -0.250  -3.000
 maximum number of atoms in a sitebox =           8
 boxes, patoms in boxes, empty boxes =       15675        3957       14174
Average phobic potential changed from  -0.711 to  -0.370 for  822 grid points

number of phobic points =  1755   average phobic score =   0.49
number of philic points = 19492   average philic score =  -2.77

number of qualifying surf grid points =     1452

number of qualifying phil grid points =     1541

number of qualifying phob grid points =       72

number of qualifying accptr grid points =      483

number of qualifying donor grid points =     1004

number of qualifying metal grid points =        0

visgrd volume surf                                                                            
visgrd author sitemap                                                                         
visgrd property name surf                                                                            
visgrd qualifying points  19676
visgrd default map values       1       1.00      2
visgrd number of dims    3
visgrd dimensions         34        37        33
visgrd axis scales      0.700     0.700     0.700

visgrd volume hydrophil                                                                       
visgrd author sitemap                                                                         
visgrd property name phil                                                                            
visgrd qualifying points   1541
visgrd default map values       1      -8.00     10
visgrd number of dims    3
visgrd dimensions         34        37        33
visgrd axis scales      0.700     0.700     0.700

visgrd volume hydrophob                                                                       
visgrd author sitemap                                                                         
visgrd property name phob                                                                            
visgrd qualifying points    180
visgrd default map values       1      -0.50     13
visgrd number of dims    3
visgrd dimensions         34        37        33
visgrd axis scales      0.700     0.700     0.700

visgrd volume hbacceptor                                                                      
visgrd author sitemap                                                                         
visgrd property name accptr                                                                          
visgrd qualifying points    483
visgrd default map values       1      -8.00     16
visgrd number of dims    3
visgrd dimensions         34        37        33
visgrd axis scales      0.700     0.700     0.700

visgrd volume hbdonor                                                                         
visgrd author sitemap                                                                         
visgrd property name donor                                                                           
visgrd qualifying points   1004
visgrd default map values       1      -8.00      5
visgrd number of dims    3
visgrd dimensions         34        37        33
visgrd axis scales      0.700     0.700     0.700

-- Evaluating site  1 --
Ligand/site-points file: 
Protein coordinates/parameters file: 
extend =   3
 Verbosity flags: F F F F F
all SiteMap grid files will be read
the protein charges will be modified to reduce formal charges and adjust donor/acceptor potentials
protein radii will be modified to allow closer approach to donor and acceptor heteroatoms
phobic areas emphasize enclosed regions and deemphasize exposed regions using alternative method
site-point set will be augmented by including significant nearby points
  threshold for adding phobic points:  -0.500
  threshold for adding philic points:  -8.000
base name for SiteMap grid files: 
 Reusing grid data
reusing site data
Number of protein atoms:    3957
 
phobic grid file reshaped
philic grid file reshaped
donor grid file reshaped
acceptor grid file reshaped
metal grid file reshaped
surf grid file reshaped
 maximum number of atoms in a sitebox =           8


Number of site points   63  first shell   28  higher shells   58   dirscore   0.677
1 vdw  -1.183   phob  -0.383   phil  -2.714   donor  -1.053   acceptor  -1.661   metal   0.000
2               phob  -0.200   phil  -2.576   donor  -1.525   acceptor  -1.051   metal   0.000

SiteScore size   Dscore  volume  exposure enclosure contact  phobic   philic   balance  don/acc
  0.953    76    0.990   238.38    0.531    0.677    0.913    1.390    0.725    1.918    0.634

-- Done with site  1 --

-- Mapping site  2 --
jobname: sitemap_4_site_2
all SiteMap grid files will be generated
 philic map specified
 phobic map specified
 donor map specified
 acceptor map specified
 metal-ligation map specified
 surface-display map specified
grid margin:     6.00
grid spacing:     0.70
non-bonded cutoff:    20.00
ligand/sitepoints file: 
protein coordinates/parameters file: 
output map/grid files will be written to the current directory
vis files will be written
protein charges will be modified to reduce formal charges and adjust donor/acceptor potentials
protein radii will be modified to allow closer approach to donor and acceptor heteroatoms
phobic areas will be modified to emphasize enclosed regions and to deemphasize exposed regions using alternative method
all input instructions read
 Getting site data
ligand xcm,ycm,zcm,xrange,yrange,zrange165.696119.084162.349  9.000  8.000  5.000

 Reusing receptor data from site-finding stage.

Sitemap: electrostatic+vdw interaction energy
Map field of *enzyme* in region of *inhibitor*

computing site maps ...
grid lim (orig) 155.196 176.196 109.084 129.084 153.849 170.849
grid lim (adj)  154.846 176.546 108.934 129.234 153.599 171.099
grid point counts   32   30   26
total grid points   24960

 3957 receptor atoms read
grid: adjdip
number of grid points within emin, emax limits =    22341
 maximum grid value before cutoff =               -0.044
 minimum grid value before cutoff =   -700.927

philic and phobic grids formed
grid: surf
number of grid points within emin, emax limits =     4403
 maximum grid value before cutoff =         46523007.104
 minimum grid value before cutoff =     -3.126

grid: phil
number of grid points within emin, emax limits =    10885
 maximum grid value before cutoff =         46522957.104
 minimum grid value before cutoff =    -23.337

grid: phob
number of grid points within emin, emax limits =     2194
 maximum grid value before cutoff =         46523022.104
 minimum grid value before cutoff =     -2.287

mod_phobic: phobthresh, philthresh =  -0.250  -3.000
 maximum number of atoms in a sitebox =           8
 boxes, patoms in boxes, empty boxes =       15675        3957       14174
Average phobic potential changed from  -0.801 to  -0.443 for  241 grid points

number of phobic points =   476   average phobic score =   0.65
number of philic points = 10409   average philic score =  -3.14

number of qualifying surf grid points =      919

number of qualifying phil grid points =      990

number of qualifying phob grid points =       32

number of qualifying accptr grid points =      444

number of qualifying donor grid points =      520

number of qualifying metal grid points =        0

visgrd volume surf                                                                            
visgrd author sitemap                                                                         
visgrd property name surf                                                                            
visgrd qualifying points   9765
visgrd default map values       1       1.00      2
visgrd number of dims    3
visgrd dimensions         32        30        26
visgrd axis scales      0.700     0.700     0.700

visgrd volume hydrophil                                                                       
visgrd author sitemap                                                                         
visgrd property name phil                                                                            
visgrd qualifying points    990
visgrd default map values       1      -8.00     10
visgrd number of dims    3
visgrd dimensions         32        30        26
visgrd axis scales      0.700     0.700     0.700

visgrd volume hydrophob                                                                       
visgrd author sitemap                                                                         
visgrd property name phob                                                                            
visgrd qualifying points     59
visgrd default map values       1      -0.50     13
visgrd number of dims    3
visgrd dimensions         32        30        26
visgrd axis scales      0.700     0.700     0.700

visgrd volume hbacceptor                                                                      
visgrd author sitemap                                                                         
visgrd property name accptr                                                                          
visgrd qualifying points    444
visgrd default map values       1      -8.00     16
visgrd number of dims    3
visgrd dimensions         32        30        26
visgrd axis scales      0.700     0.700     0.700

visgrd volume hbdonor                                                                         
visgrd author sitemap                                                                         
visgrd property name donor                                                                           
visgrd qualifying points    520
visgrd default map values       1      -8.00      5
visgrd number of dims    3
visgrd dimensions         32        30        26
visgrd axis scales      0.700     0.700     0.700

-- Evaluating site  2 --
Ligand/site-points file: 
Protein coordinates/parameters file: 
extend =   3
 Verbosity flags: F F F F F
all SiteMap grid files will be read
the protein charges will be modified to reduce formal charges and adjust donor/acceptor potentials
protein radii will be modified to allow closer approach to donor and acceptor heteroatoms
phobic areas emphasize enclosed regions and deemphasize exposed regions using alternative method
site-point set will be augmented by including significant nearby points
  threshold for adding phobic points:  -0.500
  threshold for adding philic points:  -8.000
base name for SiteMap grid files: 
 Reusing grid data
reusing site data
Number of protein atoms:    3957
 
phobic grid file reshaped
philic grid file reshaped
donor grid file reshaped
acceptor grid file reshaped
metal grid file reshaped
surf grid file reshaped
 maximum number of atoms in a sitebox =           8


Number of site points   49  first shell   26  higher shells   40   dirscore   0.685
1 vdw  -1.185   phob  -0.052   phil  -5.122   donor  -2.528   acceptor  -2.594   metal   0.000
2               phob  -0.053   phil  -4.632   donor  -2.114   acceptor  -2.517   metal   0.000

SiteScore size   Dscore  volume  exposure enclosure contact  phobic   philic   balance  don/acc
  0.811    57    0.675   182.82    0.537    0.685    0.914    0.371    1.368    0.271    0.974

-- Done with site  2 --

== End SiteMap calculation ==

Wrote 2 sites to "sitemap_4_out.maegz".

Current time: Thu Jan 16 11:39:30 2025
Elapsed time: 0:00:04.83
SiteMap successfully completed.

