Site Map Analysis CYP144A1 (PDB 5DHI)
[running at reduced cpu priority]
%IMPACT-I (openwt): Request to open FORMATTED file sitemap_5HDINowater_site_1_eval.out on unit 2
Entering IMPACT execution environment
Date: Tuesday, June 28 2016, at 14:58:51 GMT Daylight Time
Impact version 65013
mmshare version
28013
Copyright (c) Schrodinger, LLC.
All Rights Reserved.
Windows Host: asus
Job Name: sitemap_5HDINowater_site_1_eval
JobId:
asus-0-57728299
SCHRODINGER directory: C:\Program Files\Schrodinger2014-4
IMPACT_EXEC directory: C:\Program Files\Schrodinger2014-4\impact-v6.5\bin\Windows-x64
MMSHARE_EXEC directory: C:\Program Files\Schrodinger2014-4\mmshare-v2.8\bin\Windows-x64
Clock-based global random seed:
1467122331
Ligand/site-points file: "sitemap_5HDINowater_site_1.mae"
Protein coordinates/parameters file: "sitemap_5HDINowater_prot.xyz"
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: sitemap_5HDINowater_site_1
Grid point counts
67
36
49
ligand/site file read
Number of protein atoms: 12212
phobic grid file read
philic grid file read
donor grid file read
acceptor grid file read
metal grid file read
surf grid file read
maximum number of atoms in a sitebox =
boxes, patoms in boxes, empty boxes =
9
22275
12212
17895
Number of site points 357 first shell 144 higher shells 195 dirscore 0.773
1 vdw -1.310 phob -0.286 phil -3.634 donor -1.850 acceptor -1.784 metal 0.000
2
phob -0.117 phil -3.350 donor -1.854 acceptor -1.496 metal 0.000
SiteScore size Dscore volume exposure enclosure contact phobic philic balance don/acc
1.064 397
1.087 766.26
0.461 0.773
1.011
0.812
0.970 0.837
1.037
Exiting IMPACT execution environment
Date: Tuesday, June 28 2016, at 14:59:17 GMT Daylight Time
%IMPACT-I (timit): Total CPU time =
25.09 seconds ( 0.4 minutes)
Total elapsed time = 26 seconds
Site Map Analysis CYP121A1 (PDB 3G5F)
[running at reduced cpu priority]
%IMPACT-I (openwt): Request to open FORMATTED file sitemap_3G5FNowater_site_1_eval.out on unit 2
Entering IMPACT execution environment
Date: Tuesday, June 28 2016, at 15:08:54 GMT Daylight Time
Impact version 65013
mmshare version
28013
Copyright (c) Schrodinger, LLC.
All Rights Reserved.
Windows Host: asus
Job Name: sitemap_3G5FNowater_site_1_eval
JobId:
asus-0-577284f4
SCHRODINGER directory: C:\Program Files\Schrodinger2014-4
IMPACT_EXEC directory: C:\Program Files\Schrodinger2014-4\impact-v6.5\bin\Windows-x64
MMSHARE_EXEC directory: C:\Program Files\Schrodinger2014-4\mmshare-v2.8\bin\Windows-x64
Clock-based global random seed:
1467122934
Ligand/site-points file: "sitemap_3G5FNowater_site_1.mae"
Protein coordinates/parameters file: "sitemap_3G5FNowater_prot.xyz"
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: sitemap_3G5FNowater_site_1
Grid point counts
46
36
34
ligand/site file read
Number of protein atoms:
6201
phobic grid file read
philic grid file read
donor grid file read
acceptor grid file read
metal grid file read
surf grid file read
maximum number of atoms in a sitebox =
boxes, patoms in boxes, empty boxes =
8
10143
6201
7923
Number of site points 204 first shell 73 higher shells 25 dirscore 0.930
1 vdw -1.535 phob -0.549 phil -3.212 donor -1.288 acceptor -1.925 metal 0.000
2
phob -0.268 phil -2.970 donor -1.283 acceptor -1.682 metal -0.004
SiteScore size Dscore volume exposure enclosure contact phobic philic balance don/acc
1.191 234
1.219 513.47
0.295 0.930
1.185
1.860
0.858 2.168
Exiting IMPACT execution environment
Date: Tuesday, June 28 2016, at 15:08:59 GMT Daylight Time
%IMPACT-I (timit): Total CPU time =
Total elapsed time = 5 seconds
4.69 seconds ( 0.1 minutes)
0.669