| Next changeset 1:dc6fb5c5d4c8 (2016-09-12) |
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Commit message:
planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty |
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added:
README contributors.txt rdock.xml smina.xml test-data/rdock/1nem_lig.sd test-data/rdock/1nem_output test-data/rdock/1nem_rdock.mol2 test-data/rdock/1nem_rdock.prm test-data/rdock/1sj0_ligand.sd test-data/rdock/1sj0_output test-data/rdock/1sj0_rdock.mol2 test-data/rdock/1sj0_rdock.prm test-data/rdock/done test-data/rdock/out.as test-data/rdock/sorted.sd test-data/smina/ligand.pdbqt test-data/smina/output test-data/smina/output_smina test-data/smina/protein.pdbqt tools/rdock/bin/ht_protocol_finder.pl tools/rdock/bin/libRbt.so tools/rdock/bin/libRbt.so.rDock_2013.1_src tools/rdock/bin/make_grid.csh tools/rdock/bin/rbcalcgrid tools/rdock/bin/rbcavity tools/rdock/bin/rbdock tools/rdock/bin/rblist tools/rdock/bin/rbmoegrid tools/rdock/bin/run_rbdock.pl tools/rdock/bin/run_rbscreen.pl tools/rdock/bin/sdfield tools/rdock/bin/sdfilter tools/rdock/bin/sdmodify tools/rdock/bin/sdreport tools/rdock/bin/sdrmsd tools/rdock/bin/sdsort tools/rdock/bin/sdsplit tools/rdock/bin/sdtether tools/rdock/bin/to_unix tools/rdock/data/RbtElements.dat tools/rdock/data/cnx.rtf tools/rdock/data/filters/gpfilter295.filter tools/rdock/data/masses.rtf tools/rdock/data/pmf/CFBr.pmf tools/rdock/data/pmf/CFC0.pmf tools/rdock/data/pmf/CFC3.pmf tools/rdock/data/pmf/CFCF.pmf tools/rdock/data/pmf/CFCL.pmf tools/rdock/data/pmf/CFCN.pmf tools/rdock/data/pmf/CFCO.pmf tools/rdock/data/pmf/CFCP.pmf tools/rdock/data/pmf/CFCW.pmf tools/rdock/data/pmf/CFF_.pmf tools/rdock/data/pmf/CFFe.pmf tools/rdock/data/pmf/CFHL.pmf tools/rdock/data/pmf/CFMg.pmf tools/rdock/data/pmf/CFMn.pmf tools/rdock/data/pmf/CFN0.pmf tools/rdock/data/pmf/CFNA.pmf tools/rdock/data/pmf/CFNC.pmf tools/rdock/data/pmf/CFND.pmf tools/rdock/data/pmf/CFNP.pmf tools/rdock/data/pmf/CFNR.pmf tools/rdock/data/pmf/CFNS.pmf tools/rdock/data/pmf/CFOA.pmf tools/rdock/data/pmf/CFOC.pmf tools/rdock/data/pmf/CFOD.pmf tools/rdock/data/pmf/CFOE.pmf tools/rdock/data/pmf/CFOR.pmf tools/rdock/data/pmf/CFOS.pmf tools/rdock/data/pmf/CFP_.pmf 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| diff -r 000000000000 -r 75f2b4087722 README --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/README Tue Aug 30 03:18:58 2016 -0400 |
| [ |
| @@ -0,0 +1,29 @@ +# README # + +This README would normally document whatever steps are necessary to get your application up and running. + +### What is this repository for? ### + +* Quick summary +* Version +* [Learn Markdown](https://bitbucket.org/tutorials/markdowndemo) + +### How do I get set up? ### + +* Summary of set up +* Configuration +* Dependencies +* Database configuration +* How to run tests +* Deployment instructions + +### Contribution guidelines ### + +* Writing tests +* Code review +* Other guidelines + +### Who do I talk to? ### + +* Repo owner or admin +* Other community or team contact \ No newline at end of file |
| b |
| diff -r 000000000000 -r 75f2b4087722 contributors.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/contributors.txt Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,2 @@ +Marcin Piechota - marpiech +Dzesika Hoinkis - dzesikah |
| b |
| diff -r 000000000000 -r 75f2b4087722 rdock.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/rdock.xml Tue Aug 30 03:18:58 2016 -0400 |
| [ |
| @@ -0,0 +1,51 @@ +<tool id="rdock" name="rdock" version="1.0"> + <description>tail-to-head</description> + <command> + <![CDATA[ + cat $inputmol2 > inputmol2.mol2; cat $inputprm | sed "s|RECEPTOR_FILE.*|RECEPTOR_FILE inputmol2.mol2|g" | sed "s|REF_MOL.*|REF_MOL ligand.sd|g" > new.prm; + cp -r $__tool_directory__/tools/rdock/data .; + mkdir data/ligands; + cp $inputsd data/ligands/ligand.sd; + LD_LIBRARY_PATH=$__tool_directory__/tools/rdock/lib $__tool_directory__/tools/rdock/bin/rbcavity -r new.prm -was > /tmp/rbcavity.log; + LD_LIBRARY_PATH=$__tool_directory__/tools/rdock/lib $__tool_directory__/tools/rdock/bin/rbdock -r new.prm -p dock.prm -n 100 -i $inputsd -o output_docking_out > /tmp/docking_out.log; + PERL5LIB=$__tool_directory__/tools/rdock/lib/ LD_LIBRARY_PATH=$__tool_directory__/tools/rdock/lib $__tool_directory__/tools/rdock/bin/sdsort -n -f'SCORE' output_docking_out.sd > sorted.sd; + PYTHONPATH=/usr/lib/python2.7/dist-packages/ $__tool_directory__/tools/rdock/bin/sdrmsd $inputsd sorted.sd > $output_rdock + ]]> + </command> + <inputs> + <param name="inputprm" format="prm" type="data" label="PRM file" /> + <param name="inputmol2" format="mol2" type="data" label="MOL2 file" /> + <param name="inputsd" format="sd" type="data" label="SD file" /> + </inputs> + <outputs> + <data name="output_rdock" format="data" /> + </outputs> + <tests> + <test> + <param name="inputprm" value="rdock/1sj0_rdock.prm" /> + <param name="inputmol2" value="rdock/1sj0_rdock.mol2" /> + <param name="inputsd" value="rdock/1sj0_ligand.sd" /> + <output name="output_rdock"> + <assert_contents> + <has_n_columns n="2" /> + </assert_contents> + </output> + </test> + <test> + <param name="inputprm" value="rdock/1nem_rdock.prm" /> + <param name="inputmol2" value="rdock/1nem_rdock.mol2" /> + <param name="inputsd" value="rdock/1nem_lig.sd" /> + <output name="output_rdock"> + <assert_contents> + <has_n_columns n="2" /> + </assert_contents> + </output> + </test> + </tests> + <help> + rDock tool + </help> + <citations> + <citation type="doi">doi:10.1371/journal.pcbi.1003571</citation> + </citations> +</tool> |
| b |
| diff -r 000000000000 -r 75f2b4087722 smina.xml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/smina.xml Tue Aug 30 03:18:58 2016 -0400 |
| [ |
| b'@@ -0,0 +1,146 @@\n+<tool id="smina" name="smina" version="0.1.0">\n+ <stdio>\n+ <exit_code range="1:" />\n+ </stdio>\n+ <command>\n+ <![CDATA[ \n+ cat $receptor > receptor.pdbqt;\n+ cat $ligand > ligand.pdbqt;\n+ $__tool_directory__/tools/smina/smina.static \n+ --receptor receptor.pdbqt \n+ --ligand ligand.pdbqt \n+\n+ #if $flex\n+ --flex $flex\n+ #end if\n+ #if $flexres\n+ --flexres $flexres\n+ #end if\n+ #if $flexdist_ligand\n+ --flexdist_ligand $flexdist_ligand\n+ #end if\n+ #if $flexdist\n+ --flexdist $flexdist\n+ #end if\n+\n+ --center_x $center_x \n+ --center_y $center_y\n+ --center_z $center_z \n+ --size_x $size_x\n+ --size_y $size_y\n+ --size_z $size_z\n+\n+ #if $autobox_ligand\n+ --autobox_ligand $autobox_ligand \n+ #end if \n+ #if $autobox_add \n+ --autobox_add $autobox_add\n+ #end if\n+ #if $no_lig=="true"\n+ --no_lig\n+ #end if \n+\n+ --scoring $scoring \n+ #if $custom_scoring\n+ --custom_scoring $custom_scoring\n+ #end if\n+ #if $custom_atoms\n+ --custom_atoms $custom_atoms \n+ #end if\n+ #if $score_only=="true"\n+ --score_only \n+ #end if\n+ #if $local_only=="true"\n+ --local_only \n+ #end if\n+ #if $minimize=="true"\n+ --minimize \n+ #end if \n+ #if $randomize_only=="true" \n+ --randomize_only \n+ #end if \n+ #if $minimize_iters \n+ --minimize_iters $minimize_iters \n+ #end if\n+\n+ --seed 1000 > $output;\n+ '..b'X dimension" />\n+ <param name="size_y" type="integer" value="1" label="size_y: size in the Y dimension" />\n+ <param name="size_z" type="integer" value="1" label="size_z: size in the Z dimension" />\n+\n+ <param name="autobox_ligand" type="data" format="data" label="autobox_ligand: Ligand to use for autobox" optional="true" />\n+ <param name="autobox_add" type="float" value="4" label="autobox_add: Amount of buffer space to add to auto-generated box text(default +4 on all six sides)" optional="true" />\n+ <param name="no_lig" type="select" label="no_lig: no ligand; for sampling/minimizing flexible residues (Type true if you want to use it)" optional="true">\n+ <option value="false" selected="true">Don\'t use this option</option>\n+ <option value="true">Use this option</option>\n+ </param>\n+\n+ <param name="scoring" type="select" label="scoring: specify alternative builtin scoring function" optional="true">\n+ <option value="default" selected="true">default</option>\n+ <option value="ad4_scoring">ad4_scoring</option>\n+ <option value="dkoes_fast">dkoes_fast</option>\n+ <option value="dkoes_scoring">dkoes_scoring</option>\n+ <option value="dkoes_scoring_old">dkoes_scoring_old</option>\n+ <option value="vina">vina</option>\n+ <option value="vinardo">vinardo</option>\n+ </param>\n+ <param name="custom_scoring" type="data" format="data" label="custom_scoring: custom scoring function file" optional="true" />\n+ <param name="custom_atoms" type="data" format="data" label="custom_atoms: custom atom type parameters file" optional="true" />\n+ <param name="score_only" type="select" label="score_only: score provided ligand pose" optional="true">\n+ <option value="false" selected="true">Don\'t use this option</option>\n+ <option value="true">Use this option</option>\n+ </param>\n+ <param name="local_only" type="select" label="local_only: local search only using autobox (you probably want to use --minimize)" optional="true">\n+ <option value="false" selected="true">Don\'t use this option</option>\n+ <option value="true">Use this option</option>\n+ </param>\n+ <param name="minimize" type="select" label="minimize: energy minimization" optional="true">\n+ <option value="false" selected="true">Don\'t use this option</option>\n+ <option value="true">Use this option</option>\n+ </param>\n+ <param name="randomize_only" type="select" label="randomize_only: generate random poses, attempting to avoid clashes" optional="true">\n+ <option value="false" selected="true">Don\'t use this option</option>\n+ <option value="true">Use this option</option>\n+ </param>\n+ <param name="minimize_iters" type="integer" label="minimize_iters: number iterations of steepest descent; default scales with rotors and usually isn\'t sufficient for convergence" optional="true" />\n+ </inputs>\n+ <outputs>\n+ <data name="output" format="data" />\n+ </outputs>\n+ <tests>\n+ <test>\n+ <param name="receptor" value="smina/protein.pdbqt" />\n+ <param name="ligand" value="smina/ligand.pdbqt" />\n+ <param name="center_x" value="11" />\n+ <param name="center_y" value="90.5" />\n+ <param name="center_z" value="57.5" />\n+ <param name="size_x" value="22" />\n+ <param name="size_y" value="24" />\n+ <param name="size_z" value="28" />\n+ <output name="output" file="smina/output_smina" />\n+ </test>\n+ </tests>\n+ <help>\n+ "Smina help"\n+ </help>\n+ <citations>\n+ <citation type="bibtex">\n+ @misc{renameTODO, author = {LastTODO, FirstTODO}, year = {TODO}, title = {TODO}, url = {https://sourceforge.net/projects/smina/}, }\n+ </citation>\n+ </citations>\n+</tool>\n' |
| b |
| diff -r 000000000000 -r 75f2b4087722 test-data/rdock/1nem_lig.sd --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rdock/1nem_lig.sd Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,148 @@ +1NEM.B + MOE2001 3D +RIBONUCLEIC ACID + 67 70 0 0 1 0 0 0 0 0 1 V2000 + 2.0910 -4.2300 1.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0050 -4.8350 2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2770 -2.8980 2.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4230 -1.8700 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2130 -1.7610 0.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6680 -0.4460 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0070 -0.3880 2.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3970 0.2860 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4170 0.0490 -0.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2060 0.5320 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1010 -0.4250 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2860 0.6400 2.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7400 0.5150 3.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9910 -0.8550 3.9150 N 0 3 0 0 0 0 0 0 0 0 0 0 + 6.9630 -0.9450 4.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4140 -1.0180 4.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7660 -1.5320 3.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0660 1.5860 4.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1210 2.8620 3.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3270 3.5360 4.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0180 1.6050 5.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1070 0.4200 6.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4410 0.4450 7.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6230 1.7250 4.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3990 0.6390 4.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5140 1.6970 5.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2250 2.1640 5.4310 N 0 3 0 0 0 0 0 0 0 0 0 0 + 1.3250 3.1120 5.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9550 1.5680 4.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5170 2.1300 6.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.4520 -2.2830 4.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6050 -2.1450 1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2050 -3.6170 1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4010 -3.8770 0.5270 N 0 3 0 0 0 0 0 0 0 0 0 0 + -0.1260 -4.8480 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9520 -3.6660 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4230 -3.2940 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4470 -4.4980 1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0620 -5.8640 1.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8520 -6.4220 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3160 -4.1810 2.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5110 -4.9500 2.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0560 -4.7450 3.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.0360 -0.9310 4.0220 N 0 3 0 0 0 0 0 0 0 0 0 0 + -4.2960 -0.2590 3.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.6560 -0.9220 3.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5530 -0.6910 4.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.6610 -2.6930 2.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4540 -1.9040 2.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7830 1.9810 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0090 3.4320 -1.5060 N 0 3 0 0 0 0 0 0 0 0 0 0 + -3.8660 3.5740 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0770 3.8840 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2380 3.8270 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.9420 1.3720 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.7220 -0.1200 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.8590 -0.6390 0.4210 N 0 3 0 0 0 0 0 0 0 0 0 0 + -4.9200 -0.1680 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.7070 -0.4800 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.7380 -1.6290 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4190 -0.3500 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2040 -1.7650 0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2310 0.2610 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0370 0.1190 0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4520 1.7450 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3900 2.2380 -1.4080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4530 2.0890 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 64 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 15 1 0 0 0 0 + 18 21 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 24 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 25 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 30 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 28 1 0 0 0 0 + 31 48 1 0 0 0 0 + 31 44 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 49 1 0 0 0 0 + 32 62 1 0 0 0 0 + 33 38 1 0 0 0 0 + 33 34 1 0 0 0 0 + 34 37 1 0 0 0 0 + 34 36 1 0 0 0 0 + 34 35 1 0 0 0 0 + 38 41 1 0 0 0 0 + 38 39 1 0 0 0 0 + 39 40 1 0 0 0 0 + 41 48 1 0 0 0 0 + 41 42 1 0 0 0 0 + 42 43 1 0 0 0 0 + 44 47 1 0 0 0 0 + 44 46 1 0 0 0 0 + 44 45 1 0 0 0 0 + 48 49 1 0 0 0 0 + 50 55 1 0 0 0 0 + 50 65 1 0 0 0 0 + 50 51 1 0 0 0 0 + 51 54 1 0 0 0 0 + 51 53 1 0 0 0 0 + 51 52 1 0 0 0 0 + 55 56 1 0 0 0 0 + 56 61 1 0 0 0 0 + 56 57 1 0 0 0 0 + 57 60 1 0 0 0 0 + 57 59 1 0 0 0 0 + 57 58 1 0 0 0 0 + 61 63 1 0 0 0 0 + 61 62 1 0 0 0 0 + 63 65 1 0 0 0 0 + 63 64 1 0 0 0 0 + 65 66 1 0 0 0 0 + 66 67 1 0 0 0 0 +M CHG 1 14 1 +M CHG 1 27 1 +M CHG 1 34 1 +M CHG 1 44 1 +M CHG 1 51 1 +M CHG 1 57 1 +M END |
| b |
| diff -r 000000000000 -r 75f2b4087722 test-data/rdock/1nem_output --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rdock/1nem_output Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,101 @@ +POSE RMSD_NOFIT +1 2.05 +2 0.77 +3 4.66 +4 2.14 +5 2.27 +6 1.91 +7 2.48 +8 0.96 +9 1.23 +10 8.30 +11 2.11 +12 4.60 +13 1.54 +14 2.22 +15 1.59 +16 1.28 +17 5.12 +18 2.71 +19 2.00 +20 1.67 +21 1.59 +22 2.24 +23 1.63 +24 0.82 +25 2.25 +26 1.90 +27 2.03 +28 8.33 +29 8.28 +30 8.23 +31 2.05 +32 2.42 +33 2.26 +34 2.68 +35 8.70 +36 2.35 +37 2.50 +38 2.77 +39 2.72 +40 2.71 +41 1.99 +42 2.62 +43 2.40 +44 7.95 +45 8.35 +46 1.93 +47 8.59 +48 8.48 +49 4.45 +50 7.78 +51 7.72 +52 7.78 +53 8.58 +54 2.74 +55 3.85 +56 4.20 +57 8.49 +58 4.48 +59 1.96 +60 1.44 +61 8.19 +62 2.80 +63 5.43 +64 8.46 +65 8.84 +66 8.95 +67 8.99 +68 8.41 +69 8.27 +70 8.17 +71 7.80 +72 7.73 +73 9.45 +74 8.07 +75 4.92 +76 3.43 +77 7.85 +78 1.83 +79 8.05 +80 8.58 +81 8.87 +82 7.88 +83 2.27 +84 8.42 +85 8.68 +86 8.59 +87 5.63 +88 8.72 +89 3.59 +90 8.00 +91 8.47 +92 4.51 +93 8.55 +94 3.75 +95 8.43 +96 4.78 +97 4.89 +98 4.86 +99 4.26 +100 8.16 |
| b |
| diff -r 000000000000 -r 75f2b4087722 test-data/rdock/1nem_rdock.mol2 --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rdock/1nem_rdock.mol2 Tue Aug 30 03:18:58 2016 -0400 |
| b |
| b"@@ -0,0 +1,1582 @@\n+@<TRIPOS>MOLECULE\n+1NEM.A\n+744 803 23 0 0 \n+BIOPOLYMER\n+USER_CHARGES\n+\n+\n+@<TRIPOS>ATOM\n+ 1 O5' 4.7460 15.2970 -9.5070 O.3 1 G5_4 -0.6800 BACKBONE\n+ 2 HO5' 4.0460 15.1580 -10.1580 H 1 G5_4 0.4000 \n+ 3 C5' 4.1720 16.1450 -8.5140 C.3 1 G5_4 0.1200 BACKBONE\n+ 4 C4' 4.9570 16.0660 -7.1940 C.3 1 G5_4 0.2000 BACKBONE\n+ 5 O4' 4.4250 17.0320 -6.2290 O.3 1 G5_4 -0.5600 \n+ 6 C3' 4.8270 14.7290 -6.4540 C.3 1 G5_4 0.2000 BACKBONE\n+ 7 O3' 5.6330 13.6980 -7.0410 O.3 1 G5_4 -0.5512 BACKBONE\n+ 8 C2' 5.1950 15.1160 -5.0130 C.3 1 G5_4 0.2000 \n+ 9 O2' 6.6050 15.1930 -4.7900 O.3 1 G5_4 -0.6800 \n+ 10 HO2' 6.7984 14.4889 -4.1603 H 1 G5_4 0.4000 \n+ 11 C1' 4.5330 16.5070 -4.8910 C.3 1 G5_4 0.4556 \n+ 12 N9 3.1770 16.5250 -4.2520 N.pl3 1 G5_4 0.0476 \n+ 13 C8 1.9490 16.4030 -4.8450 C.2 1 G5_4 0.0365 \n+ 14 N7 0.9320 16.4630 -4.0240 N.2 1 G5_4 -0.5653 \n+ 15 C5 1.4990 16.6270 -2.7880 C.2 1 G5_4 0.1412 \n+ 16 C6 0.8630 16.7470 -1.5420 C.2 1 G5_4 0.7160 \n+ 17 O6 -0.3580 16.7180 -1.3500 O.2 1 G5_4 -0.5700 \n+ 18 N1 1.8000 16.9090 -0.4950 N.am 1 G5_4 -0.4900 \n+ 19 C2 3.1870 16.9490 -0.6310 C.2 1 G5_4 0.5600 \n+ 20 N2 3.8300 17.1190 0.5470 N.pl3 1 G5_4 -0.8500 \n+ 21 N3 3.7710 16.8300 -1.8480 N.2 1 G5_4 -0.5760 \n+ 22 C4 2.8930 16.6720 -2.8780 C.2 1 G5_4 -0.0256 \n+ 23 H5' 3.1120 15.8520 -8.3550 H 1 G5_4 0.0800 \n+ 24 H5'' 4.1910 17.1880 -8.8980 H 1 G5_4 0.0800 \n+ 25 H4' 6.0250 16.3240 -7.3680 H 1 G5_4 0.0800 \n+ 26 H3' 3.7510 14.4250 -6.4640 H 1 G5_4 0.0800 \n+ 27 H2' 4.7690 14.4120 -4.2780 H 1 G5_4 0.0800 \n+ 28 H1' 5.2090 17.1600 -4.3060 H 1 G5_4 0.0800 \n+ 29 H8 1.8910 16.2730 -5.9250 H 1 G5_4 0.1500 \n+ 30 H1 1.3940 17.0030 0.4270 H 1 G5_4 0.3700 \n+ 31 H21 3.3080 17.1950 1.4020 H 1 G5_4 0.4000 \n+ 32 H22 4.8280 17.1550 0.5420 H 1 G5_4 0.4000 \n+ 33 P 5.3830 12.1570 -6.7190 P.3 2 G5 1.4424 BACKBONE\n+ 34 OP1 5.8690 11.3550 -7.8620 O.co2 2 G5 -0.9500 BACKBONE\n+ 35 OP2 3.9730 11.9590 -6.2990 O.co2 2 G5 -0.9500 BACKBONE\n+ 36 O5' 6.3610 11.9450 -5.4800 O.3 2 G5 -0.5512 BACKBONE\n+ 37 C5' 6.1080 10.9480 -4.4870 C.3 2 G5 0.1200 BACKBONE\n+ 38 C4' 6.5680 11.4070 -3.0800 C.3 2 G5 0.2000 BACKBONE\n+ 39 O4' 6.0690 12.7570 -2.7770 O.3 2 G5 -0.5600 \n+ 40 C3' 6.0170 10.5140 -1.9530 C.3 2 G5 0.2000 BACKBONE\n+ 41 O3' 6.9200 9.4420 -1.6390 O.3 2 G5 -0.5512 BACKBONE\n+ 42 C2' 5.7430 11.4940 -0.7960 C.3 2 G5 0.2000 \n+ 43 O2' 6.8870 11.7390 0.0230 O.3 2 G5 -0.6800 \n+ 44 HO2' 7.1990 10.8620 0.2690 H 2 G5 0.4000 \n+ 45 C1' 5.3330 12.7750 -1.5530 C.3 2 G5 0.4556 \n+ 46 N9 3.8770 12.9500 -1.8580 N.pl3 2 G5 0.0476 \n+ 47 C8 3.2200 12.8280 -3.0530 C.2 2 G5 0.0365 \n+ 48 N7 1.9340 13.0530 -3.0000 N.2 2 G5 -0.5653 \n+ 49 C5 1.6960 13.3480 -1.6850 C.2 2 G5 0.1412 \n+ 50 C6 0.4810 13.6670 -1.0700 C.2 2 G5 0.7160 \n+ 51 O6 -0.6140 13.7290 -1.6390 O.2 2 G5 -0.5700 \n+ 52 N1 0.6460 13.9130 0.3130 N.am 2 G5 -0.4900 \n+ 53 C2 1.8510 13.8500 1.0150 C.2 2 G5 0.5600 \n+ 54 N2 1.7040 14.1260 2.3260 N.pl3 2 G5 -0.8500 \n+ 55 N3 3.0070 13.5400 0.3930 N.2 2 G5 -0.5760 \n+ 56 C4 2.8740 13.3010 -0.9380 C.2 "..b'+650 594 612 1 \n+651 595 596 1 \n+652 597 598 1 \n+653 597 613 1 \n+654 598 599 1 \n+655 598 607 1 \n+656 599 600 2 \n+657 599 614 1 \n+658 600 601 1 \n+659 601 602 ar \n+660 601 607 ar \n+661 602 603 1 \n+662 602 604 ar \n+663 603 615 1 \n+664 603 616 1 \n+665 604 605 ar \n+666 605 606 ar \n+667 605 617 1 \n+668 606 607 ar \n+669 618 619 ar BACKBONE\n+670 618 620 ar BACKBONE\n+671 618 621 1 BACKBONE\n+672 621 622 1 BACKBONE\n+673 622 623 1 BACKBONE\n+674 622 642 1 \n+675 622 643 1 \n+676 623 624 1 \n+677 623 625 1 BACKBONE\n+678 623 644 1 \n+679 624 630 1 \n+680 625 626 1 BACKBONE\n+681 625 627 1 \n+682 625 645 1 \n+683 626 652 1 BACKBONE|INTERRES\n+684 627 628 1 \n+685 627 630 1 \n+686 627 646 1 \n+687 628 629 1 \n+688 630 631 1 \n+689 630 647 1 \n+690 631 632 1 \n+691 631 641 1 \n+692 632 633 2 \n+693 632 648 1 \n+694 633 634 1 \n+695 634 635 1 \n+696 634 641 2 \n+697 635 636 2 \n+698 635 637 am \n+699 637 638 1 \n+700 637 649 1 \n+701 638 639 1 \n+702 638 640 2 \n+703 639 650 1 \n+704 639 651 1 \n+705 640 641 1 \n+706 652 653 ar BACKBONE\n+707 652 654 ar BACKBONE\n+708 652 655 1 BACKBONE\n+709 655 656 1 BACKBONE\n+710 656 657 1 BACKBONE\n+711 656 673 1 \n+712 656 674 1 \n+713 657 658 1 \n+714 657 659 1 BACKBONE\n+715 657 675 1 \n+716 658 664 1 \n+717 659 660 1 BACKBONE\n+718 659 661 1 \n+719 659 676 1 \n+720 660 682 1 BACKBONE|INTERRES\n+721 661 662 1 \n+722 661 664 1 \n+723 661 677 1 \n+724 662 663 1 \n+725 664 665 1 \n+726 664 678 1 \n+727 665 666 am \n+728 665 672 1 \n+729 666 667 2 \n+730 666 668 am \n+731 668 669 am \n+732 668 679 1 \n+733 669 670 2 \n+734 669 671 1 \n+735 671 672 2 \n+736 671 680 1 \n+737 672 681 1 \n+738 682 683 ar BACKBONE\n+739 682 684 ar BACKBONE\n+740 682 685 1 BACKBONE\n+741 685 686 1 BACKBONE\n+742 686 687 1 BACKBONE\n+743 686 703 1 \n+744 686 704 1 \n+745 687 688 1 \n+746 687 689 1 BACKBONE\n+747 687 705 1 \n+748 688 694 1 \n+749 689 690 1 BACKBONE\n+750 689 691 1 \n+751 689 706 1 \n+752 690 713 1 BACKBONE|INTERRES\n+753 691 692 1 \n+754 691 694 1 \n+755 691 707 1 \n+756 692 693 1 \n+757 694 695 1 \n+758 694 708 1 \n+759 695 696 am \n+760 695 702 1 \n+761 696 697 2 \n+762 696 698 1 \n+763 698 699 2 \n+764 699 700 1 \n+765 699 701 1 \n+766 700 709 1 \n+767 700 710 1 \n+768 701 702 2 \n+769 701 711 1 \n+770 702 712 1 \n+771 713 714 ar BACKBONE\n+772 713 715 ar BACKBONE\n+773 713 716 1 BACKBONE\n+774 716 717 1 BACKBONE\n+775 717 718 1 BACKBONE\n+776 717 735 1 \n+777 717 736 1 \n+778 718 719 1 \n+779 718 720 1 BACKBONE\n+780 718 737 1 \n+781 719 726 1 \n+782 720 721 1 BACKBONE\n+783 720 723 1 \n+784 720 738 1 \n+785 721 722 1 \n+786 723 724 1 \n+787 723 726 1 \n+788 723 739 1 \n+789 724 725 1 \n+790 726 727 1 \n+791 726 740 1 \n+792 727 728 am \n+793 727 734 1 \n+794 728 729 2 \n+795 728 730 1 \n+796 730 731 2 \n+797 731 732 1 \n+798 731 733 1 \n+799 732 741 1 \n+800 732 742 1 \n+801 733 734 2 \n+802 733 743 1 \n+803 734 744 1 \n+@<TRIPOS>SUBSTRUCTURE\n+ 1 G5_4 12 RESIDUE 4 A G5 1\n+ 2 G5 33 RESIDUE 4 A rG 2\n+ 3 A6 67 RESIDUE 4 A rA 2\n+ 4 C7 100 RESIDUE 4 A rC 2\n+ 5 U8 131 RESIDUE 4 A rU 2\n+ 6 G9 161 RESIDUE 4 A rG 2\n+ 7 G10 195 RESIDUE 4 A rG 2\n+ 8 G11 229 RESIDUE 4 A rG 2\n+ 9 C12 263 RESIDUE 4 A rC 2\n+ 10 G13 294 RESIDUE 4 A rG 2\n+ 11 A14 328 RESIDUE 4 A rA 2\n+ 12 G15 361 RESIDUE 4 A rG 2\n+ 13 A16 395 RESIDUE 4 A rA 2\n+ 14 A17 428 RESIDUE 4 A rA 2\n+ 15 G18 461 RESIDUE 4 A rG 2\n+ 16 U19 495 RESIDUE 4 A rU 2\n+ 17 U20 525 RESIDUE 4 A rU 2\n+ 18 U21 555 RESIDUE 4 A rU 2\n+ 19 A22 585 RESIDUE 4 A rA 2\n+ 20 G23 618 RESIDUE 4 A rG 2\n+ 21 U24 652 RESIDUE 4 A rU 2\n+ 22 C25 682 RESIDUE 4 A rC 2\n+ 23 C3_26 713 RESIDUE 4 A C3 1\n+\n+# MOE 2011.10 (io_trps.svl 2011.10)\n' |
| b |
| diff -r 000000000000 -r 75f2b4087722 test-data/rdock/1nem_rdock.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rdock/1nem_rdock.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,28 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE 1nem_APT + +RECEPTOR_FILE 1nem_rdock.mol2 +RECEPTOR_FLEX 3.0 + +################################################################## +### CAVITY DEFINITION: REFERENCE LIGAND METHOD +################################################################## +SECTION MAPPER + SITE_MAPPER RbtLigandSiteMapper + REF_MOL 1nem_lig.sd + RADIUS 4.0 + SMALL_SPHERE 1.0 + MIN_VOLUME 100 + MAX_CAVITIES 1 + VOL_INCR 0.0 + GRIDSTEP 0.5 +END_SECTION + +################################# +#CAVITY RESTRAINT PENALTY +################################# +SECTION CAVITY + SCORING_FUNCTION RbtCavityGridSF + WEIGHT 1.0 +END_SECTION + |
| b |
| diff -r 000000000000 -r 75f2b4087722 test-data/rdock/1sj0_ligand.sd --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rdock/1sj0_ligand.sd Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,136 @@ +LIGAND + OpenBabel03061313403D + + 63 67 0 0 1 0 0 0 0 0999 V2000 + 31.1720 -0.2380 28.7070 C 0 0 2 0 0 0 0 0 0 0 0 0 + 31.0931 -0.3224 29.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2760 -1.6690 28.1770 C 0 0 1 0 0 0 0 0 0 0 0 0 + 32.0203 -2.2068 28.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0500 -2.3690 28.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8610 -1.9480 27.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.9320 -2.9010 27.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.1542 -3.9573 27.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.7240 -2.5350 27.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.0814 -3.2823 26.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.3460 -1.1830 27.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.1280 -0.8570 26.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 25.0516 0.1675 26.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.2840 -0.2150 27.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.0045 0.8381 27.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.5550 -0.5630 27.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.6080 0.4570 28.1910 S 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4700 0.4800 28.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6800 1.3800 27.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.8675 1.6111 26.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9320 1.9870 27.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0953 2.6824 26.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9760 1.6980 28.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.1910 2.2510 27.9230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9000 1.6860 28.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7830 0.7840 29.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6032 0.5288 29.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5190 0.2030 29.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3474 -0.4750 30.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6300 -1.8400 26.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6480 -2.7670 26.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1205 -3.2805 27.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0730 -3.0500 25.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8424 -3.8019 24.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4960 -2.3520 24.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.4550 -1.4710 24.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9433 -1.0029 23.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.0470 -1.1710 25.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.2786 -0.4184 25.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9110 -2.5720 22.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.0020 -3.4000 22.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3997 -4.0684 23.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8354 -2.7288 22.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6550 -4.3840 21.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0771 -5.2015 21.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5750 -4.8437 20.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 32.8000 -4.0120 20.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4248 -4.9327 19.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.5970 -3.2410 20.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.8950 -2.1972 20.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.1253 -3.6247 21.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.5570 -3.2640 19.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.7656 -2.5506 19.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.0729 -4.2549 19.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 31.1870 -2.9120 17.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.5113 -1.8555 17.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 30.4559 -3.0304 16.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4130 -3.8420 17.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9393 -3.6069 16.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 32.0839 -4.8933 17.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.4340 -3.6740 18.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2956 -4.3392 18.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8078 -2.6408 18.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 17 1 0 0 0 0 + 1 18 1 0 0 0 0 + 1 2 1 1 0 0 0 + 3 5 1 0 0 0 0 + 3 30 1 0 0 0 0 + 3 4 1 1 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 16 2 0 0 0 0 + 7 9 2 0 0 0 0 + 7 8 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 14 2 0 0 0 0 + 12 13 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 15 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 28 2 0 0 0 0 + 19 21 2 0 0 0 0 + 19 20 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 22 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 26 2 0 0 0 0 + 24 25 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 27 1 0 0 0 0 + 28 29 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 38 2 0 0 0 0 + 31 33 2 0 0 0 0 + 31 32 1 0 0 0 0 + 33 35 1 0 0 0 0 + 33 34 1 0 0 0 0 + 35 36 2 0 0 0 0 + 35 40 1 0 0 0 0 + 36 38 1 0 0 0 0 + 36 37 1 0 0 0 0 + 38 39 1 0 0 0 0 + 40 41 1 0 0 0 0 + 41 44 1 0 0 0 0 + 41 42 1 0 0 0 0 + 41 43 1 0 0 0 0 + 44 47 1 0 0 0 0 + 44 45 1 0 0 0 0 + 44 46 1 0 0 0 0 + 47 49 1 0 0 0 0 + 47 61 1 0 0 0 0 + 47 48 1 0 0 0 0 + 49 52 1 0 0 0 0 + 49 50 1 0 0 0 0 + 49 51 1 0 0 0 0 + 52 55 1 0 0 0 0 + 52 53 1 0 0 0 0 + 52 54 1 0 0 0 0 + 55 58 1 0 0 0 0 + 55 56 1 0 0 0 0 + 55 57 1 0 0 0 0 + 58 61 1 0 0 0 0 + 58 59 1 0 0 0 0 + 58 60 1 0 0 0 0 + 61 62 1 0 0 0 0 + 61 63 1 0 0 0 0 +M END +$$$$ |
| b |
| diff -r 000000000000 -r 75f2b4087722 test-data/rdock/1sj0_output --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rdock/1sj0_output Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,101 @@ +POSE RMSD_NOFIT +1 0.48 +2 0.58 +3 0.47 +4 0.56 +5 1.71 +6 2.10 +7 0.81 +8 2.02 +9 2.29 +10 0.69 +11 0.79 +12 0.54 +13 0.56 +14 0.75 +15 1.53 +16 0.85 +17 0.84 +18 2.04 +19 1.83 +20 1.63 +21 2.13 +22 1.51 +23 1.70 +24 1.92 +25 1.70 +26 1.65 +27 0.78 +28 1.78 +29 1.38 +30 2.09 +31 0.76 +32 1.17 +33 0.73 +34 1.91 +35 1.44 +36 0.78 +37 2.17 +38 2.23 +39 2.02 +40 1.47 +41 1.68 +42 1.85 +43 1.48 +44 1.87 +45 2.22 +46 2.37 +47 1.46 +48 0.68 +49 0.77 +50 2.00 +51 1.34 +52 2.09 +53 1.58 +54 0.80 +55 0.96 +56 2.00 +57 1.93 +58 1.81 +59 1.69 +60 1.14 +61 2.06 +62 2.05 +63 1.36 +64 1.78 +65 1.85 +66 0.87 +67 2.53 +68 2.10 +69 1.65 +70 0.83 +71 0.81 +72 1.85 +73 1.24 +74 1.43 +75 1.97 +76 1.76 +77 2.30 +78 5.34 +79 0.82 +80 5.59 +81 5.29 +82 5.66 +83 5.33 +84 2.45 +85 5.52 +86 5.39 +87 5.36 +88 5.51 +89 5.43 +90 5.36 +91 5.33 +92 5.30 +93 5.52 +94 5.43 +95 5.37 +96 5.46 +97 9.28 +98 9.63 +99 9.69 +100 10.15 |
| b |
| diff -r 000000000000 -r 75f2b4087722 test-data/rdock/1sj0_rdock.mol2 --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rdock/1sj0_rdock.mol2 Tue Aug 30 03:18:58 2016 -0400 |
| b |
| b'@@ -0,0 +1,7885 @@\n+@<TRIPOS>MOLECULE\n+A_1SJ0_PROTEIN\n+ 3920 3957 0 0 0\n+SMALL\n+USER_CHARGES\n+\n+@<TRIPOS>ATOM\n+ 1 N 10.2140 11.7660 7.2280 N.3 1 ALA3071 1.0000\n+ 2 HN1 10.1708 12.6773 6.7499 H 1 ALA3071 1.0000\n+ 3 HN2 11.1616 11.3736 7.1330 H 1 ALA3071 1.0000\n+ 4 CA 9.9000 11.9420 8.6390 C.3 1 ALA3071 1.0000\n+ 5 HA 9.1476 11.2332 8.9848 H 1 ALA3071 1.0000\n+ 6 C 9.3570 13.3360 8.9390 C.2 1 ALA3071 1.0000\n+ 7 O 9.2760 13.6980 10.1100 O.2 1 ALA3071 1.0000\n+ 8 CB 11.1290 11.7070 9.5050 C.3 1 ALA3071 1.0000\n+ 9 HB1 10.8667 11.8448 10.5540 H 1 ALA3071 1.0000\n+ 10 HB2 11.4927 10.6909 9.3524 H 1 ALA3071 1.0000\n+ 11 HB3 11.9091 12.4168 9.2298 H 1 ALA3071 1.0000\n+ 12 N 9.0170 14.0770 7.8960 N.am 2 LEU3082 1.0000\n+ 13 HN 9.0196 13.6375 6.9645 H 2 LEU3082 1.0000\n+ 14 CA 8.6390 15.4820 7.9950 C.3 2 LEU3082 1.0000\n+ 15 HA 8.7169 15.8758 9.0084 H 2 LEU3082 1.0000\n+ 16 C 7.2020 15.7470 7.5620 C.2 2 LEU3082 1.0000\n+ 17 O 6.8930 16.7930 6.9900 O.2 2 LEU3082 1.0000\n+ 18 CB 9.6310 16.3060 7.1530 C.3 2 LEU3082 1.0000\n+ 19 HB1 10.0119 17.1779 7.6848 H 2 LEU3082 1.0000\n+ 20 HB2 9.1882 16.6849 6.2319 H 2 LEU3082 1.0000\n+ 21 CG 10.8660 15.4950 6.7280 C.3 2 LEU3082 1.0000\n+ 22 HG 10.9979 14.6401 7.3913 H 2 LEU3082 1.0000\n+ 23 CD1 10.6940 14.9920 5.3060 C.3 2 LEU3082 1.0000\n+ 24 HD11 11.5738 14.4187 5.0139 H 2 LEU3082 1.0000\n+ 25 HD12 9.8110 14.3554 5.2495 H 2 LEU3082 1.0000\n+ 26 HD13 10.5735 15.8402 4.6321 H 2 LEU3082 1.0000\n+ 27 CD2 12.1340 16.3140 6.8740 C.3 2 LEU3082 1.0000\n+ 28 HD21 12.9913 15.7153 6.5664 H 2 LEU3082 1.0000\n+ 29 HD22 12.0677 17.2023 6.2459 H 2 LEU3082 1.0000\n+ 30 HD23 12.2556 16.6139 7.9149 H 2 LEU3082 1.0000\n+ 31 N 6.3360 14.7860 7.8520 N.am 3 SER3093 1.0000\n+ 32 HN 6.7091 13.9125 8.2503 H 3 SER3093 1.0000\n+ 33 CA 4.9010 14.8730 7.6500 C.3 3 SER3093 1.0000\n+ 34 HA 4.6011 15.9196 7.5965 H 3 SER3093 1.0000\n+ 35 C 4.1740 14.1970 8.8180 C.2 3 SER3093 1.0000\n+ 36 O 2.9580 14.3250 8.9390 O.2 3 SER3093 1.0000\n+ 37 CB 4.4560 14.2240 6.3390 C.3 3 SER3093 1.0000\n+ 38 HB1 5.0688 13.3477 6.1276 H 3 SER3093 1.0000\n+ 39 HB2 4.5589 14.9318 5.5165 H 3 SER3093 1.0000\n+ 40 OG 3.0950 13.8210 6.4300 O.3 3 SER3093 1.0000\n+ 41 HG 2.4909 14.6547 6.4610 H 3 SER3093 1.0000\n+ 42 N 4.9660 13.5010 9.6190 N.am 4 LEU3104 1.0000\n+ 43 HN 5.9567 13.4276 9.3467 H 4 LEU3104 1.0000\n+ 44 CA 4.5700 12.8320 10.8440 C.3 4 LEU3104 1.0000\n+ 45 HA 3.6540 12.2644 10.6800 H 4 LEU3104 1.0000\n+ 46 C 4.3250 13.8580 11.9430 C.2 4 LEU3104 1.0000\n+ 47 O 5.1590 14.7350 12.1810 O.2 4 LEU3104 1.0000\n+ 48 CB 5.6550 11.8540 11.2920 C.3 4 LEU3104 1.0000\n+ 49 HB1 5.9491 12.1489 12.2993 H 4 LEU3104 1.0000\n+ 50 HB2 6.4772 11.9484 10.5827 H 4 LEU3104 '..b' 3798 1266 1279 am\n+ 3799 1283 1298 am\n+ 3800 1303 1305 am\n+ 3801 1309 1324 am\n+ 3802 1328 1340 am\n+ 3803 1344 1364 am\n+ 3804 1368 1388 am\n+ 3805 1392 1399 am\n+ 3806 1403 1416 am\n+ 3807 1420 1431 am\n+ 3808 1435 1448 am\n+ 3809 1451 1462 am\n+ 3810 1467 1469 am\n+ 3811 1473 1491 am\n+ 3812 1495 1510 am\n+ 3813 1514 1529 am\n+ 3814 1533 1549 am\n+ 3815 1553 1559 am\n+ 3816 1562 1573 am\n+ 3817 1577 1587 am\n+ 3818 1591 1606 am\n+ 3819 1610 1625 am\n+ 3820 1629 1644 am\n+ 3821 1648 1656 am\n+ 3822 1660 1680 am\n+ 3823 1684 1694 am\n+ 3824 1698 1711 am\n+ 3825 1716 1718 am\n+ 3826 1722 1740 am\n+ 3827 1744 1751 am\n+ 3828 1755 1767 am\n+ 3829 1771 1782 am\n+ 3830 1787 1789 am\n+ 3831 1793 1806 am\n+ 3832 1810 1822 am\n+ 3833 1826 1837 am\n+ 3834 1841 1856 am\n+ 3835 1860 1876 am\n+ 3836 1880 1888 am\n+ 3837 1892 1905 am\n+ 3838 1909 1924 am\n+ 3839 1928 1943 am\n+ 3840 1947 1953 am\n+ 3841 1957 1967 am\n+ 3842 1971 1978 am\n+ 3843 1982 1989 am\n+ 3844 1993 2013 am\n+ 3845 2017 2033 am\n+ 3846 2037 2057 am\n+ 3847 2061 2074 am\n+ 3848 2078 2091 am\n+ 3849 2095 2105 am\n+ 3850 2109 2124 am\n+ 3851 2128 2141 am\n+ 3852 2146 2148 am\n+ 3853 2152 2163 am\n+ 3854 2167 2178 am\n+ 3855 2182 2198 am\n+ 3856 2202 2214 am\n+ 3857 2218 2225 am\n+ 3858 2229 2244 am\n+ 3859 2248 2266 am\n+ 3860 2270 2277 am\n+ 3861 2281 2296 am\n+ 3862 2300 2315 am\n+ 3863 2319 2334 am\n+ 3864 2338 2353 am\n+ 3865 2357 2367 am\n+ 3866 2371 2378 am\n+ 3867 2383 2385 am\n+ 3868 2389 2401 am\n+ 3869 2405 2422 am\n+ 3870 2426 2436 am\n+ 3871 2440 2456 am\n+ 3872 2460 2475 am\n+ 3873 2479 2486 am\n+ 3874 2490 2497 am\n+ 3875 2501 2511 am\n+ 3876 2515 2530 am\n+ 3877 2534 2552 am\n+ 3878 2556 2563 am\n+ 3879 2567 2582 am\n+ 3880 2586 2597 am\n+ 3881 2601 2612 am\n+ 3882 2616 2634 am\n+ 3883 2638 2646 am\n+ 3884 2650 2663 am\n+ 3885 2667 2682 am\n+ 3886 2686 2699 am\n+ 3887 2703 2723 am\n+ 3888 2727 2739 am\n+ 3889 2743 2758 am\n+ 3890 2762 2770 am\n+ 3891 2774 2792 am\n+ 3892 2796 2811 am\n+ 3893 2815 2825 am\n+ 3894 2829 2837 am\n+ 3895 2841 2851 am\n+ 3896 2855 2870 am\n+ 3897 2874 2889 am\n+ 3898 2893 2906 am\n+ 3899 2910 2925 am\n+ 3900 2929 2942 am\n+ 3901 2946 2952 am\n+ 3902 2956 2974 am\n+ 3903 2978 2984 am\n+ 3904 2989 2991 am\n+ 3905 2995 3010 am\n+ 3906 3014 3024 am\n+ 3907 3028 3043 am\n+ 3908 3047 3060 am\n+ 3909 3064 3077 am\n+ 3910 3081 3094 am\n+ 3911 3098 3111 am\n+ 3912 3115 3128 am\n+ 3913 3132 3152 am\n+ 3914 3156 3171 am\n+ 3915 3175 3181 am\n+ 3916 3185 3198 am\n+ 3917 3202 3217 am\n+ 3918 3221 3236 am\n+ 3919 3240 3255 am\n+ 3920 3259 3274 am\n+ 3921 3278 3293 am\n+ 3922 3297 3304 am\n+ 3923 3308 3321 am\n+ 3924 3325 3340 am\n+ 3925 3344 3364 am\n+ 3926 3368 3381 am\n+ 3927 3385 3398 am\n+ 3928 3402 3409 am\n+ 3929 3413 3423 am\n+ 3930 3427 3445 am\n+ 3931 3450 3452 am\n+ 3932 3456 3469 am\n+ 3933 3473 3484 am\n+ 3934 3488 3502 am\n+ 3935 3506 3521 am\n+ 3936 3525 3542 am\n+ 3937 3546 3553 am\n+ 3938 3557 3570 am\n+ 3939 3574 3592 am\n+ 3940 3609 3621 am\n+ 3941 3625 3637 am\n+ 3942 3640 3651 am\n+ 3943 3655 3670 am\n+ 3944 3674 3691 am\n+ 3945 3695 3703 am\n+ 3946 3707 3722 am\n+ 3947 3726 3741 am\n+ 3948 3745 3760 am\n+ 3949 3764 3775 am\n+ 3950 3779 3792 am\n+ 3951 3796 3811 am\n+ 3952 3815 3823 am\n+ 3953 3827 3833 am\n+ 3954 3837 3850 am\n+ 3955 3854 3874 am\n+ 3956 3878 3893 am\n+ 3957 3897 3910 am\n' |
| b |
| diff -r 000000000000 -r 75f2b4087722 test-data/rdock/1sj0_rdock.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rdock/1sj0_rdock.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,53 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE 1sj0_ASTEX + +RECEPTOR_FILE 1sj0_rdock.mol2 +RECEPTOR_FLEX 3.0 + +################################################################## +### CAVITY DEFINITION: REFERENCE LIGAND METHOD +################################################################## +SECTION MAPPER + SITE_MAPPER RbtLigandSiteMapper + REF_MOL 1sj0_ligand.sd + RADIUS 6.0 + SMALL_SPHERE 1.0 + MIN_VOLUME 100 + MAX_CAVITIES 1 + VOL_INCR 0.0 + GRIDSTEP 0.5 +END_SECTION + +################################################################ +# CAVITY DEFINITION: TWO SPHERES METHOD +################################################################ +#SECTION MAPPER +# SITE_MAPPER RbtSphereSiteMapper +##HETATM 2815 O HOH 756 37.266 -20.992 -4.910 0.90 24.86 1CSE2940 +# CENTER (7.185,8.250,22.649) +# RADIUS 15.0 +# SMALL_SPHERE 1.5 +# LARGE_SPHERE 6.0 +# MAX_CAVITIES 1 +#END_SECTION + +################################# +#CAVITY RESTRAINT PENALTY +################################# +SECTION CAVITY + SCORING_FUNCTION RbtCavityGridSF + WEIGHT 1.0 +END_SECTION + +################################# +## PHARMACOPHORIC RESTRAINTS +################################# +#SECTION PHARMA +# SCORING_FUNCTION RbtPharmaSF +# WEIGHT 1.0 +# CONSTRAINTS_FILE pharma_cdk2.const +# OPTIONAL_FILE optional.const +# NOPT 3 +# WRITE_ERRORS TRUE +#END_SECTION + |
| b |
| diff -r 000000000000 -r 75f2b4087722 test-data/rdock/done --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rdock/done Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,1 @@ +DONE |
| b |
| diff -r 000000000000 -r 75f2b4087722 test-data/rdock/out.as |
| b |
| Binary file test-data/rdock/out.as has changed |
| b |
| diff -r 000000000000 -r 75f2b4087722 test-data/rdock/sorted.sd --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rdock/sorted.sd Tue Aug 30 03:18:58 2016 -0400 |
| b |
| b'@@ -0,0 +1,25917 @@\n+1NEM.B\n+ rDOCK(R) 3D\n+libRbt.so/2013.1/901 2013/11/27\n+ 67 70 0 0 0 0 0 0 0 0999 V2000\n+ 3.3692 -2.0866 -2.0612 O 0 0 0 0 0 0\n+ 3.5175 -3.0354 -2.1717 H 0 0 0 0 0 0\n+ 3.0585 -1.8094 -0.6942 C 0 0 0 0 0 0\n+ 2.6180 -0.3648 -0.4618 C 0 0 0 0 0 0\n+ 1.3178 -0.1421 -0.9999 O 0 0 0 0 0 0\n+ 2.4588 0.0226 0.9997 C 0 0 0 0 0 0\n+ 3.7710 0.1240 1.5575 O 0 0 0 0 0 0\n+ 1.6983 1.3229 0.8189 C 0 0 0 0 0 0\n+ 2.5174 2.3547 0.2588 O 0 0 0 0 0 0\n+ 2.7376 2.1308 -0.6560 H 0 0 0 0 0 0\n+ 0.6643 0.8520 -0.2106 C 0 0 0 0 0 0\n+ 3.8484 0.1578 2.9540 C 0 0 0 0 0 0\n+ 3.1968 1.4497 3.4658 C 0 0 0 0 0 0\n+ 3.7945 2.6276 2.7836 N 0 3 0 0 0 0\n+ 4.7786 2.6783 3.0003 H 0 0 0 0 0 0\n+ 3.6744 2.5356 1.7856 H 0 0 0 0 0 0\n+ 3.3359 3.4687 3.1015 H 0 0 0 0 0 0\n+ 3.3192 1.5556 4.9894 C 0 0 0 0 0 0\n+ 2.4724 0.5938 5.6046 O 0 0 0 0 0 0\n+ 1.5805 0.6685 5.2386 H 0 0 0 0 0 0\n+ 4.7648 1.3336 5.4448 C 0 0 0 0 0 0\n+ 5.5864 2.4160 5.0257 O 0 0 0 0 0 0\n+ 6.4720 2.3125 5.4006 H 0 0 0 0 0 0\n+ 5.2910 0.0248 4.8627 C 0 0 0 0 0 0\n+ 5.1855 0.0554 3.4260 O 0 0 0 0 0 0\n+ 6.7411 -0.2498 5.2203 C 0 0 0 0 0 0\n+ 7.2456 -1.4819 4.5744 N 0 3 0 0 0 0\n+ 7.0495 -1.4476 3.5854 H 0 0 0 0 0 0\n+ 8.2419 -1.5523 4.7168 H 0 0 0 0 0 0\n+ 6.7895 -2.2849 4.9807 H 0 0 0 0 0 0\n+ -4.0864 -3.3341 4.2240 C 0 0 0 0 0 0\n+ -1.5530 -2.2764 1.7359 C 0 0 0 0 0 0\n+ -0.7884 -3.5806 1.5222 C 0 0 0 0 0 0\n+ -0.0346 -3.5304 0.2467 N 0 3 0 0 0 0\n+ 0.6675 -2.8070 0.2987 H 0 0 0 0 0 0\n+ 0.4112 -4.4204 0.0844 H 0 0 0 0 0 0\n+ -0.6697 -3.3291 -0.5117 H 0 0 0 0 0 0\n+ -1.7553 -4.7566 1.4906 C 0 0 0 0 0 0\n+ -1.0268 -5.9687 1.3695 O 0 0 0 0 0 0\n+ -0.6852 -6.0511 0.4683 H 0 0 0 0 0 0\n+ -2.5867 -4.7691 2.7714 C 0 0 0 0 0 0\n+ -3.5396 -5.8230 2.7194 O 0 0 0 0 0 0\n+ -4.1060 -5.7843 3.5022 H 0 0 0 0 0 0\n+ -4.5070 -1.9420 4.5034 N 0 3 0 0 0 0\n+ -3.8079 -1.3027 4.1543 H 0 0 0 0 0 0\n+ -5.3881 -1.7591 4.0468 H 0 0 0 0 0 0\n+ -4.6111 -1.8158 5.4985 H 0 0 0 0 0 0\n+ -3.3069 -3.4307 2.9241 C 0 0 0 0 0 0\n+ -2.3522 -2.3499 2.9136 O 0 0 0 0 0 0\n+ -3.4794 1.6666 -1.2328 C 0 0 0 0 0 0\n+ -3.9069 3.0755 -1.3923 N 0 3 0 0 0 0\n+ -4.9145 3.1216 -1.4085 H 0 0 0 0 0 0\n+ -3.5576 3.6228 -0.6194 H 0 0 0 0 0 0\n+ -3.5394 3.4427 -2.2571 H 0 0 0 0 0 0\n+ -4.5095 0.8993 -0.4117 C 0 0 0 0 0 0\n+ -4.0818 -0.5513 -0.2377 C 0 0 0 0 0 0\n+ -5.1038 -1.2261 0.5499 N 0 3 0 0 0 0\n+ -5.2382 -0.7331 1.4198 H 0 0 0 0 0 0\n+ -5.9712 -1.2411 0.0339 H 0 0 0 0 0 0\n+ -4.8103 -2.1720 0.7413 H 0 0 0 0 0 0\n+ -2.7267 -0.6105 0.4633 C 0 0 0 0 0 0\n+ -2.3160 -1.9850 0.5989 O 0 0 0 0 0 0\n+ -1.6669 0.1625 -0.3340 C 0 0 0 0 0 0\n+ -0.4301 0.1755 0.4041 O 0 0 0 0 0 0\n+ -2.0980 1.6057 -0.5831 C 0 0 0 0 0 0\n+ -1.1494 2.2452 -1.4267 O 0 0 0 0 0 0\n+ -1.4159 3.1630 -1.5749 H 0 0 0 0 0 0\n+ 1 2 1 0 0 0\n+ 1 3 1 0 0 0\n+ 3 4 1 0 0 0\n+ 4 6 1 0 0 0\n+ 4 5 1 0 0 0\n+ 5 11 1 0 0 0\n+ 6 8 1 0 0 0\n+ 6 7 1 0 0 0\n+ 7 12 1 0 0 0\n+ 8 11 1 0 0 0\n+ 8 9 1 0 0 0\n+ 9 10 1 0 0 0\n+ 11 64 1 0 0 0\n+ 12 13 1 0 0 0\n+ 12 25 1 0 0 0\n+ 13 18 1 0 0 0\n+ '..b'0 0\n+ 4.6116 -3.1762 3.5389 H 0 0 0 0 0 0\n+ 3.9627 -1.9318 4.4022 H 0 0 0 0 0 0\n+ 3.2417 -0.7394 2.4329 C 0 0 0 0 0 0\n+ 2.5209 -0.2366 1.1899 C 0 0 0 0 0 0\n+ 2.7448 1.1990 1.0946 N 0 3 0 0 0 0\n+ 3.5935 1.4402 1.5837 H 0 0 0 0 0 0\n+ 2.8288 1.4630 0.1239 H 0 0 0 0 0 0\n+ 1.9666 1.6886 1.5098 H 0 0 0 0 0 0\n+ 1.0301 -0.5495 1.2942 C 0 0 0 0 0 0\n+ 0.3599 -0.0959 0.1020 O 0 0 0 0 0 0\n+ 0.8010 -2.0575 1.4661 C 0 0 0 0 0 0\n+ -0.6035 -2.3069 1.6659 O 0 0 0 0 0 0\n+ 1.5663 -2.6053 2.6681 C 0 0 0 0 0 0\n+ 1.4262 -4.0191 2.7156 O 0 0 0 0 0 0\n+ 0.4959 -4.2471 2.8493 H 0 0 0 0 0 0\n+ 1 2 1 0 0 0\n+ 1 3 1 0 0 0\n+ 3 4 1 0 0 0\n+ 4 6 1 0 0 0\n+ 4 5 1 0 0 0\n+ 5 11 1 0 0 0\n+ 6 8 1 0 0 0\n+ 6 7 1 0 0 0\n+ 7 12 1 0 0 0\n+ 8 11 1 0 0 0\n+ 8 9 1 0 0 0\n+ 9 10 1 0 0 0\n+ 11 64 1 0 0 0\n+ 12 13 1 0 0 0\n+ 12 25 1 0 0 0\n+ 13 18 1 0 0 0\n+ 13 14 1 0 0 0\n+ 14 17 1 0 0 0\n+ 14 16 1 0 0 0\n+ 14 15 1 0 0 0\n+ 18 21 1 0 0 0\n+ 18 19 1 0 0 0\n+ 19 20 1 0 0 0\n+ 21 24 1 0 0 0\n+ 21 22 1 0 0 0\n+ 22 23 1 0 0 0\n+ 24 26 1 0 0 0\n+ 24 25 1 0 0 0\n+ 26 27 1 0 0 0\n+ 27 30 1 0 0 0\n+ 27 29 1 0 0 0\n+ 27 28 1 0 0 0\n+ 31 48 1 0 0 0\n+ 31 44 1 0 0 0\n+ 32 33 1 0 0 0\n+ 32 49 1 0 0 0\n+ 32 62 1 0 0 0\n+ 33 38 1 0 0 0\n+ 33 34 1 0 0 0\n+ 34 37 1 0 0 0\n+ 34 36 1 0 0 0\n+ 34 35 1 0 0 0\n+ 38 41 1 0 0 0\n+ 38 39 1 0 0 0\n+ 39 40 1 0 0 0\n+ 41 48 1 0 0 0\n+ 41 42 1 0 0 0\n+ 42 43 1 0 0 0\n+ 44 47 1 0 0 0\n+ 44 46 1 0 0 0\n+ 44 45 1 0 0 0\n+ 48 49 1 0 0 0\n+ 50 55 1 0 0 0\n+ 50 65 1 0 0 0\n+ 50 51 1 0 0 0\n+ 51 54 1 0 0 0\n+ 51 53 1 0 0 0\n+ 51 52 1 0 0 0\n+ 55 56 1 0 0 0\n+ 56 61 1 0 0 0\n+ 56 57 1 0 0 0\n+ 57 60 1 0 0 0\n+ 57 59 1 0 0 0\n+ 57 58 1 0 0 0\n+ 61 63 1 0 0 0\n+ 61 62 1 0 0 0\n+ 63 65 1 0 0 0\n+ 63 64 1 0 0 0\n+ 65 66 1 0 0 0\n+ 66 67 1 0 0 0\n+M END\n+> <CHROM.0>\n+62.34589984\n+\n+> <CHROM.1>\n+167.08498099,44.27339810,-139.46852047,-157.86455310,173.64017668,-130.92189345\n+179.49108235,54.93444547,67.88121562,-137.86378695,2.30319388,87.09950789\n+-74.48402397,-161.44255364,98.20306978,-177.50226727,-51.07515717,137.06373094\n+24.40009116,-111.25365755,126.07609919,174.58429038,-1.68353695,-1.87177990\n+1.74469330,2.19685348,0.10730384,2.44022903\n+\n+> <Name>\n+1NEM.B\n+\n+> <RI>\n+3.89357e+07\n+\n+> <Rbt.Current_Directory>\n+/tmp/tmpkSNM9f/job_working_directory/000/8/working\n+\n+> <Rbt.Executable>\n+rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $)\n+\n+> <Rbt.Library>\n+libRbt.so (2013.1, Build901 2013/11/27)\n+\n+> <Rbt.Parameter_File>\n+/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm\n+\n+> <Rbt.Receptor>\n+new.prm\n+\n+> <SCORE>\n+5.84392\n+\n+> <SCORE.INTER>\n+-9.67248\n+\n+> <SCORE.INTER.CONST>\n+1\n+\n+> <SCORE.INTER.POLAR>\n+-3.63949\n+\n+> <SCORE.INTER.REPUL>\n+1.60055\n+\n+> <SCORE.INTER.ROT>\n+9\n+\n+> <SCORE.INTER.VDW>\n+-19.7009\n+\n+> <SCORE.INTER.norm>\n+-0.230297\n+\n+> <SCORE.INTRA>\n+15.2238\n+\n+> <SCORE.INTRA.DIHEDRAL>\n+28.5755\n+\n+> <SCORE.INTRA.DIHEDRAL.0>\n+22.4324\n+\n+> <SCORE.INTRA.POLAR>\n+-0.654706\n+\n+> <SCORE.INTRA.POLAR.0>\n+-1.83749\n+\n+> <SCORE.INTRA.REPUL>\n+0\n+\n+> <SCORE.INTRA.REPUL.0>\n+0\n+\n+> <SCORE.INTRA.VDW>\n+3.16203\n+\n+> <SCORE.INTRA.VDW.0>\n+-7.61953\n+\n+> <SCORE.INTRA.norm>\n+0.362471\n+\n+> <SCORE.RESTR>\n+0.198581\n+\n+> <SCORE.RESTR.CAVITY>\n+0.198581\n+\n+> <SCORE.RESTR.norm>\n+0.00472812\n+\n+> <SCORE.SYSTEM>\n+0.0940385\n+\n+> <SCORE.SYSTEM.CONST>\n+0\n+\n+> <SCORE.SYSTEM.DIHEDRAL>\n+0.162205\n+\n+> <SCORE.SYSTEM.POLAR>\n+-0.00193333\n+\n+> <SCORE.SYSTEM.VDW>\n+0.0195095\n+\n+> <SCORE.SYSTEM.norm>\n+0.00223901\n+\n+> <SCORE.heavy>\n+42\n+\n+> <SCORE.norm>\n+0.139141\n+\n+$$$$\n' |
| b |
| diff -r 000000000000 -r 75f2b4087722 test-data/smina/ligand.pdbqt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/smina/ligand.pdbqt Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,66 @@ +REMARK 7 active torsions: +REMARK status: ('A' for Active; 'I' for Inactive) +REMARK 1 A between atoms: C5_5 and C7_7 +REMARK 2 A between atoms: C9_9 and N13_13 +REMARK 3 A between atoms: N13_13 and C14_14 +REMARK 4 A between atoms: C16_16 and N21_21 +REMARK I between atoms: N21_21 and C22_22 +REMARK 5 A between atoms: C22_22 and C23_23 +REMARK 6 A between atoms: C27_26 and C46_30 +REMARK 7 A between atoms: C46_30 and N48_31 +ROOT +HETATM 1 C1 STI 202 15.290 78.984 63.105 1.00 0.00 -0.001 A +HETATM 2 C2 STI 202 14.162 78.322 62.514 1.00 0.00 0.095 A +HETATM 3 N3 STI 202 14.348 77.405 61.475 1.00 0.00 -0.243 NA +HETATM 4 C4 STI 202 15.604 77.088 60.967 1.00 0.00 0.097 A +HETATM 5 C5 STI 202 16.790 77.718 61.516 1.00 0.00 0.020 A +HETATM 6 C6 STI 202 16.610 78.678 62.599 1.00 0.00 0.057 A +ENDROOT +BRANCH 5 7 +HETATM 7 C7 STI 202 18.135 77.365 60.950 1.00 0.00 0.099 A +HETATM 8 N8 STI 202 18.991 76.649 61.763 1.00 0.00 -0.061 NA +HETATM 9 C9 STI 202 20.233 76.272 61.350 1.00 0.00 0.728 A +HETATM 10 N10 STI 202 20.667 76.608 60.078 1.00 0.00 -0.059 NA +HETATM 11 C11 STI 202 19.854 77.325 59.216 1.00 0.00 0.119 A +HETATM 12 C12 STI 202 18.556 77.729 59.622 1.00 0.00 0.041 A +BRANCH 9 13 +HETATM 13 N13 STI 202 21.026 75.546 62.243 1.00 0.00 -0.190 N +HETATM 14 H STI 202 20.822 74.493 62.382 1.00 0.00 0.184 HD +BRANCH 13 15 +HETATM 15 C14 STI 202 22.078 76.132 62.968 1.00 0.00 0.052 A +HETATM 16 C15 STI 202 21.784 76.754 64.221 1.00 0.00 0.087 A +HETATM 17 C16 STI 202 22.842 77.373 65.022 1.00 0.00 0.042 A +HETATM 18 C17 STI 202 24.173 77.343 64.522 1.00 0.00 0.013 A +HETATM 19 C18 STI 202 24.483 76.718 63.261 1.00 0.00 -0.002 A +HETATM 20 C19 STI 202 23.455 76.105 62.465 1.00 0.00 -0.009 A +HETATM 21 C20 STI 202 23.868 75.449 61.126 1.00 0.00 0.032 C +BRANCH 17 22 +HETATM 22 N21 STI 202 22.625 78.015 66.297 1.00 0.00 -0.325 N +HETATM 23 C22 STI 202 21.459 78.556 66.802 1.00 0.00 0.253 C +HETATM 24 O29 STI 202 20.459 78.777 66.146 1.00 0.00 -0.268 OA +HETATM 25 H STI 202 23.491 78.080 66.943 1.00 0.00 0.169 HD +BRANCH 23 26 +HETATM 26 C23 STI 202 21.395 78.922 68.248 1.00 0.00 0.034 A +HETATM 27 C25 STI 202 22.608 78.977 69.064 1.00 0.00 0.036 A +HETATM 28 C26 STI 202 22.516 79.314 70.461 1.00 0.00 0.029 A +HETATM 29 C27 STI 202 21.216 79.597 71.045 1.00 0.00 -0.011 A +HETATM 30 C28 STI 202 20.031 79.541 70.215 1.00 0.00 -0.007 A +HETATM 31 C29 STI 202 20.112 79.211 68.845 1.00 0.00 -0.000 A +BRANCH 29 32 +HETATM 32 C46 STI 202 21.035 79.941 72.527 1.00 0.00 0.273 C +BRANCH 32 33 +HETATM 33 N48 STI 202 21.864 81.048 73.091 1.00 0.00 0.145 N +HETATM 34 C49 STI 202 23.277 80.579 73.421 1.00 0.00 0.286 C +HETATM 35 C50 STI 202 24.142 81.743 73.995 1.00 0.00 0.286 C +HETATM 36 N51 STI 202 23.461 82.314 75.230 1.00 0.00 0.143 N +HETATM 37 C52 STI 202 22.054 82.791 74.907 1.00 0.00 0.286 C +HETATM 38 C54 STI 202 24.311 83.368 75.810 1.00 0.00 0.285 C +HETATM 39 C53 STI 202 21.211 81.634 74.310 1.00 0.00 0.286 C +ENDBRANCH 32 33 +ENDBRANCH 29 32 +ENDBRANCH 23 26 +ENDBRANCH 17 22 +ENDBRANCH 13 15 +ENDBRANCH 9 13 +ENDBRANCH 5 7 +TORSDOF 7 |
| b |
| diff -r 000000000000 -r 75f2b4087722 test-data/smina/output --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/smina/output Tue Aug 30 03:18:58 2016 -0400 |
| b |
| b'@@ -0,0 +1,455 @@\n+\n+ OpenBabel08231616563D\n+\n+ 39 43 0 0 0 0 0 0 0 0999 V2000\n+ 16.4510 100.2900 50.5660 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 17.3770 101.2420 51.1110 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 17.1640 101.7820 52.3830 N 0 0 0 0 0 0 0 0 0 0 0 0\n+ 16.0730 101.4370 53.1750 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 15.0970 100.4800 52.6890 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 15.3050 99.9100 51.3630 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 13.9250 100.1250 53.5580 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 14.0900 100.2600 54.9220 N 0 0 0 0 0 0 0 0 0 0 0 0\n+ 13.0910 99.9700 55.8020 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 11.8660 99.5260 55.3320 N 0 0 0 0 0 0 0 0 0 0 0 0\n+ 11.6400 99.3720 53.9740 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 12.6630 99.6670 53.0370 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 13.3520 100.1410 57.1640 N 0 0 0 0 0 0 0 0 0 0 0 0\n+ 14.3420 100.4500 57.4700 H 0 0 0 0 0 0 0 0 0 0 0 0\n+ 12.3760 99.9260 58.1530 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 12.4540 98.7400 58.9470 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 11.4690 98.4690 59.9960 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 10.4280 99.4150 60.2060 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 10.3390 100.6150 59.4140 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 11.3000 100.8950 58.3820 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 11.1400 102.2080 57.5780 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 11.4840 97.2980 60.8410 N 0 0 0 0 0 0 0 0 0 0 0 0\n+ 12.4920 96.3700 61.0090 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 13.4670 96.2700 60.2890 O 0 0 0 0 0 0 0 0 0 0 0 0\n+ 10.5850 97.1260 61.4200 H 0 0 0 0 0 0 0 0 0 0 0 0\n+ 12.4000 95.3940 62.1360 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 13.5350 94.5390 62.4840 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 13.4140 93.5930 63.5630 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 12.1620 93.4990 64.2950 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 11.0550 94.3600 63.9340 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 11.1660 95.2900 62.8780 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 11.9490 92.5030 65.4390 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 10.7450 91.6210 65.3790 N 0 0 0 0 0 0 0 0 0 0 0 0\n+ 10.6520 90.7140 66.6020 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 9.3850 89.8070 66.5410 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 9.4160 88.9850 65.2610 N 0 0 0 0 0 0 0 0 0 0 0 0\n+ 9.5010 89.8820 64.0370 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 8.2540 88.0800 65.2360 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 10.7480 90.8010 64.1210 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 1 2 2 0 0 0 0\n+ 1 6 1 0 0 0 0\n+ 2 3 1 0 0 0 0\n+ 3 4 2 0 0 0 0\n+ 5 4 1 0 0 0 0\n+ 5 7 1 0 0 0 0\n+ 6 5 2 0 0 0 0\n+ 7 8 2 0 0 0 0\n+ 8 9 2 0 0 0 0\n+ 9 13 1 0 0 0 0\n+ 10 9 2 0 0 0 0\n+ 11 10 1 0 0 0 0\n+ 12 7 1 0 0 0 0\n+ 12 11 2 0 0 0 0\n+ 13 14 1 0 0 0 0\n+ 13 15 1 0 0 0 0\n+ 15 20 2 0 0 0 0\n+ 15 16 1 0 0 0 0\n+ 16 17 2 0 0 0 0\n+ 17 18 1 0 0 0 0\n+ 17 22 1 0 0 0 0\n+ 19 18 2 0 0 0 0\n+ 20 19 1 0 0 0 0\n+ 21 20 1 0 0 0 0\n+ 22 23 1 0 0 0 0\n+ 22 25 1 0 0 0 0\n+ 23 26 1 0 0 0 0\n+ 24 23 2 0 0 0 0\n+ 26 27 2 0 0 0 0\n+ 26 31 1 0 0 0 0\n+ 27 28 1 0 0 0 0\n+ 28 29 2 0 0 0 0\n+ 29 32 1 0 0 0 0\n+ 30 29 1 0 0 0 0\n+ 31 30 2 0 0 0 0\n+ 33 32 1 0 0 0 0\n+ 33 34 1 0 0 0 0\n+ 35 34 1 0 0 0 0\n+ 36 35 1 0 0 0 0\n+ 37 39 1 0 0 0 0\n+ 37 36 1 0 0 0 0\n+ 38 36 1 0 0 0 0\n+ 39 33 1 0 0 0 0\n+M END\n+> <minimizedAffinity>\n+-13.0918808\n+\n+$$$$\n+\n+ OpenBabel08231616563D\n+\n+ 39 43 0 0 0 0 0 0 0 0999 V2000\n+ 7.3280 87.1680 59.9060 '..b'7 39 1 0 0 0 0\n+ 38 36 1 0 0 0 0\n+ 39 33 1 0 0 0 0\n+M END\n+> <minimizedAffinity>\n+-10.5309048\n+\n+$$$$\n+\n+ OpenBabel08231616563D\n+\n+ 39 43 0 0 0 0 0 0 0 0999 V2000\n+ 2.4530 90.9110 67.0280 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 3.3330 90.4310 68.0560 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 4.7180 90.4520 67.8630 N 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.3090 90.9260 66.6960 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 4.4810 91.4270 65.6150 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 3.0350 91.4100 65.8020 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.1390 91.9310 64.3630 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.4950 91.7060 64.2300 N 0 0 0 0 0 0 0 0 0 0 0 0\n+ 7.1910 92.1150 63.1340 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 6.5350 92.7780 62.1100 N 0 0 0 0 0 0 0 0 0 0 0 0\n+ 5.1760 93.0330 62.1840 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 4.4280 92.6160 63.3150 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 8.5610 91.8390 63.0890 N 0 0 0 0 0 0 0 0 0 0 0 0\n+ 8.8830 90.8580 62.7650 H 0 0 0 0 0 0 0 0 0 0 0 0\n+ 9.5350 92.7850 63.4490 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 9.8430 93.8360 62.5300 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 10.8440 94.8540 62.8570 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 11.5060 94.7720 64.1130 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 11.2040 93.7180 65.0490 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 10.2230 92.7130 64.7420 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 9.9500 91.6190 65.8010 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 11.2060 95.9460 61.9850 N 0 0 0 0 0 0 0 0 0 0 0 0\n+ 12.3610 96.1130 61.2470 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 13.3740 95.4550 61.3900 O 0 0 0 0 0 0 0 0 0 0 0 0\n+ 10.4730 96.7380 61.8970 H 0 0 0 0 0 0 0 0 0 0 0 0\n+ 12.4080 97.1800 60.2030 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 11.3580 98.1950 60.1180 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 11.4170 99.2010 59.0890 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 12.5240 99.1980 58.1470 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 13.5530 98.1860 58.2570 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 13.5020 97.1950 59.2610 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 12.6450 100.2210 57.0140 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 13.3220 99.7890 55.7550 N 0 0 0 0 0 0 0 0 0 0 0 0\n+ 14.6070 100.5740 55.5110 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 15.3180 100.1070 54.2040 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 14.3620 100.2590 53.0300 N 0 0 0 0 0 0 0 0 0 0 0 0\n+ 13.0810 99.4730 53.2620 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 15.0550 99.8820 51.7860 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 12.3980 99.9240 54.5790 C 0 0 0 0 0 0 0 0 0 0 0 0\n+ 1 2 2 0 0 0 0\n+ 3 2 1 0 0 0 0\n+ 4 3 2 0 0 0 0\n+ 5 6 2 0 0 0 0\n+ 5 4 1 0 0 0 0\n+ 6 1 1 0 0 0 0\n+ 7 5 1 0 0 0 0\n+ 8 7 2 0 0 0 0\n+ 9 8 2 0 0 0 0\n+ 10 11 1 0 0 0 0\n+ 10 9 2 0 0 0 0\n+ 11 12 2 0 0 0 0\n+ 12 7 1 0 0 0 0\n+ 13 9 1 0 0 0 0\n+ 13 15 1 0 0 0 0\n+ 14 13 1 0 0 0 0\n+ 15 20 2 0 0 0 0\n+ 16 17 2 0 0 0 0\n+ 16 15 1 0 0 0 0\n+ 17 18 1 0 0 0 0\n+ 18 19 2 0 0 0 0\n+ 20 19 1 0 0 0 0\n+ 20 21 1 0 0 0 0\n+ 22 17 1 0 0 0 0\n+ 23 24 2 0 0 0 0\n+ 23 22 1 0 0 0 0\n+ 25 22 1 0 0 0 0\n+ 26 23 1 0 0 0 0\n+ 27 26 1 0 0 0 0\n+ 28 27 2 0 0 0 0\n+ 29 30 2 0 0 0 0\n+ 29 28 1 0 0 0 0\n+ 30 31 1 0 0 0 0\n+ 31 26 2 0 0 0 0\n+ 32 29 1 0 0 0 0\n+ 33 32 1 0 0 0 0\n+ 34 33 1 0 0 0 0\n+ 35 34 1 0 0 0 0\n+ 36 37 1 0 0 0 0\n+ 36 35 1 0 0 0 0\n+ 37 39 1 0 0 0 0\n+ 38 36 1 0 0 0 0\n+ 39 33 1 0 0 0 0\n+M END\n+> <minimizedAffinity>\n+-10.4937725\n+\n+$$$$\n' |
| b |
| diff -r 000000000000 -r 75f2b4087722 test-data/smina/output_smina --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/smina/output_smina Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,34 @@ + _______ _______ _________ _ _______ + ( ____ \( )\__ __/( ( /|( ___ ) + | ( \/| () () | ) ( | \ ( || ( ) | + | (_____ | || || | | | | \ | || (___) | + (_____ )| |(_)| | | | | (\ \) || ___ | + ) || | | | | | | | \ || ( ) | + /\____) || ) ( |___) (___| ) \ || ) ( | + \_______)|/ \|\_______/|/ )_)|/ \| + + +smina is based off AutoDock Vina. Please cite appropriately. + +Weights Terms +-0.035579 gauss(o=0,_w=0.5,_c=8) +-0.005156 gauss(o=3,_w=2,_c=8) +0.840245 repulsion(o=0,_c=8) +-0.035069 hydrophobic(g=0.5,_b=1.5,_c=8) +-0.587439 non_dir_h_bond(g=-0.7,_b=0,_c=8) +1.923 num_tors_div + +Using random seed: 1000 + +0% 10 20 30 40 50 60 70 80 90 100% +|----|----|----|----|----|----|----|----|----|----| +*************************************************** + +mode | affinity | dist from best mode + | (kcal/mol) | rmsd l.b.| rmsd u.b. +-----+------------+----------+---------- +1 -13.1 0.000 0.000 +2 -10.8 3.323 12.330 +3 -10.8 2.536 12.516 +4 -10.5 1.633 13.600 +5 -10.5 3.275 13.575 |
| b |
| diff -r 000000000000 -r 75f2b4087722 test-data/smina/protein.pdbqt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/smina/protein.pdbqt Tue Aug 30 03:18:58 2016 -0400 |
| b |
| b'@@ -0,0 +1,2704 @@\n+REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.0\n+ATOM 1 N MET B 225 8.895 115.777 72.069 1.00 66.21 -0.058 N \n+ATOM 2 HN1 MET B 225 9.110 116.757 71.885 1.00 0.00 0.276 HD\n+ATOM 3 HN2 MET B 225 8.532 115.302 71.243 1.00 0.00 0.276 HD\n+ATOM 4 HN3 MET B 225 9.737 115.217 72.203 1.00 0.00 0.276 HD\n+ATOM 5 CA MET B 225 7.964 115.677 73.229 1.00 67.57 0.256 C \n+ATOM 6 C MET B 225 8.577 116.332 74.473 1.00 67.86 0.259 C \n+ATOM 7 O MET B 225 9.799 116.348 74.640 1.00 65.18 -0.271 OA\n+ATOM 8 CB MET B 225 7.641 114.206 73.505 1.00 69.59 0.051 C \n+ATOM 9 CG MET B 225 6.364 113.982 74.294 1.00 74.31 0.060 C \n+ATOM 10 SD MET B 225 5.924 112.234 74.408 1.00 78.96 -0.139 SA\n+ATOM 11 CE MET B 225 5.398 111.927 72.771 1.00 75.85 0.069 C \n+ATOM 12 N ASP B 226 7.720 116.875 75.335 1.00 67.79 -0.337 N \n+ATOM 13 HN ASP B 226 6.722 116.819 75.133 1.00 0.00 0.164 HD\n+ATOM 14 CA ASP B 226 8.152 117.550 76.561 1.00 65.70 0.170 C \n+ATOM 15 C ASP B 226 8.642 116.583 77.638 1.00 60.19 0.255 C \n+ATOM 16 O ASP B 226 7.934 115.651 78.012 1.00 58.11 -0.270 OA\n+ATOM 17 CB ASP B 226 7.001 118.404 77.109 1.00 72.35 0.129 C \n+ATOM 18 CG ASP B 226 7.265 118.916 78.515 1.00 77.69 0.188 C \n+ATOM 19 OD1 ASP B 226 8.325 119.540 78.739 1.00 80.27 -0.647 OA\n+ATOM 20 OD2 ASP B 226 6.406 118.698 79.397 1.00 80.93 -0.647 OA\n+ATOM 21 N PRO B 227 9.864 116.804 78.156 1.00 57.95 -0.312 N \n+ATOM 22 CA PRO B 227 10.484 115.970 79.194 1.00 56.85 0.163 C \n+ATOM 23 C PRO B 227 9.616 115.766 80.431 1.00 59.80 0.251 C \n+ATOM 24 O PRO B 227 9.603 114.682 81.013 1.00 60.52 -0.271 OA\n+ATOM 25 CB PRO B 227 11.767 116.724 79.522 1.00 56.20 0.034 C \n+ATOM 26 CG PRO B 227 12.113 117.376 78.233 1.00 58.49 0.027 C \n+ATOM 27 CD PRO B 227 10.774 117.891 77.754 1.00 57.18 0.105 C \n+ATOM 28 N SER B 228 8.899 116.812 80.833 1.00 61.30 -0.336 N \n+ATOM 29 HN SER B 228 8.956 117.684 80.308 1.00 0.00 0.164 HD\n+ATOM 30 CA SER B 228 8.032 116.744 82.007 1.00 64.43 0.189 C \n+ATOM 31 C SER B 228 6.834 115.817 81.792 1.00 66.62 0.254 C \n+ATOM 32 O SER B 228 6.408 115.119 82.714 1.00 66.74 -0.270 OA\n+ATOM 33 CB SER B 228 7.537 118.146 82.373 1.00 61.78 0.169 C \n+ATOM 34 OG SER B 228 8.629 119.010 82.648 1.00 60.05 -0.380 OA\n+ATOM 35 HG SER B 228 8.322 119.880 82.875 1.00 0.00 0.211 HD\n+ATOM 36 N SER B 229 6.299 115.818 80.574 1.00 68.62 -0.335 N \n+ATOM 37 HN SER B 229 6.705 116.422 79.859 1.00 0.00 0.164 HD\n+ATOM 38 CA SER B 229 5.151 114.985 80.225 1.00 71.77 0.189 C \n+ATOM 39 C SER B 229 5.192 113.597 80.847 1.00 72.94 0.257 C \n+ATOM 40 O SER B 229 6.250 112.971 80.936 1.00 73.97 -0.270 OA\n+ATOM 41 CB SER B 229 5.040 114.835 78.708 1.00 73.74 0.169 C \n+ATOM 42 OG SER B 229 4.090 113.836 78.376 1.00 73.66 -0.380 OA\n+ATOM 43 HG SER B 229 4.021 113.743 77.433 1.00 0.00 0.211 HD\n+ATOM 44 N PRO B 230 4.028 113.098 81.287 1.00 74.05 -0.312 N \n+ATOM 45 CA PRO B 230 3.893 111.777 81.908 1.00 73.39 0.163 C \n+ATOM 46 C PRO B 230 4.091 110.662 80.885 1.00 71.08 0.251 C \n+ATOM 47 O PRO B 230 4.531 109.563 81.220 1.00 72.24 -0.271 OA\n+ATOM 48 CB PRO B 230 2.462 111.792 82.449 1.00 73.99 0.034 C \n+ATOM 49 CG PRO B 230 2.173 113.250'..b'\n+ATOM 2654 C GLU B 494 36.358 83.980 62.758 1.00 74.90 0.251 C \n+ATOM 2655 O GLU B 494 37.407 84.611 62.661 1.00 75.94 -0.271 OA\n+ATOM 2656 CB GLU B 494 34.721 85.146 64.247 1.00 74.74 0.043 C \n+ATOM 2657 CG GLU B 494 35.660 86.227 64.764 1.00 82.17 0.100 C \n+ATOM 2658 CD GLU B 494 35.327 86.660 66.179 1.00 87.43 0.185 C \n+ATOM 2659 OE1 GLU B 494 34.384 86.089 66.769 1.00 90.63 -0.647 OA\n+ATOM 2660 OE2 GLU B 494 36.009 87.570 66.702 1.00 88.07 -0.647 OA\n+ATOM 2661 N THR B 495 36.317 82.653 62.817 1.00 77.31 -0.336 N \n+ATOM 2662 HN THR B 495 35.416 82.184 62.914 1.00 0.00 0.164 HD\n+ATOM 2663 CA THR B 495 37.536 81.853 62.746 1.00 80.18 0.186 C \n+ATOM 2664 C THR B 495 38.042 81.872 61.310 1.00 80.90 0.253 C \n+ATOM 2665 O THR B 495 39.239 82.018 61.066 1.00 81.34 -0.270 OA\n+ATOM 2666 CB THR B 495 37.285 80.396 63.173 1.00 80.26 0.140 C \n+ATOM 2667 CG2 THR B 495 38.523 79.548 62.921 1.00 80.29 0.034 C \n+ATOM 2668 OG1 THR B 495 36.961 80.356 64.568 1.00 80.67 -0.382 OA\n+ATOM 2669 HG1 THR B 495 36.188 80.885 64.725 1.00 0.00 0.210 HD\n+ATOM 2670 N MET B 496 37.121 81.723 60.362 1.00 82.31 -0.337 N \n+ATOM 2671 HN MET B 496 36.148 81.580 60.632 1.00 0.00 0.164 HD\n+ATOM 2672 CA MET B 496 37.468 81.759 58.946 1.00 84.62 0.160 C \n+ATOM 2673 C MET B 496 37.860 83.196 58.616 1.00 87.04 0.251 C \n+ATOM 2674 O MET B 496 37.836 83.618 57.460 1.00 86.75 -0.271 OA\n+ATOM 2675 CB MET B 496 36.269 81.338 58.096 1.00 81.82 0.043 C \n+ATOM 2676 CG MET B 496 35.860 79.888 58.278 1.00 80.74 0.060 C \n+ATOM 2677 SD MET B 496 34.320 79.500 57.429 1.00 75.91 -0.139 SA\n+ATOM 2678 CE MET B 496 33.187 79.402 58.804 1.00 78.90 0.069 C \n+ATOM 2679 N PHE B 497 38.211 83.936 59.663 1.00 90.42 -0.337 N \n+ATOM 2680 HN PHE B 497 38.193 83.501 60.585 1.00 0.00 0.164 HD\n+ATOM 2681 CA PHE B 497 38.620 85.332 59.572 1.00 93.05 0.164 C \n+ATOM 2682 C PHE B 497 39.740 85.555 60.585 1.00 94.67 0.251 C \n+ATOM 2683 O PHE B 497 40.909 85.261 60.324 1.00 92.26 -0.271 OA\n+ATOM 2684 CB PHE B 497 37.450 86.253 59.933 1.00 93.91 0.058 C \n+ATOM 2685 CG PHE B 497 36.866 86.994 58.768 1.00 93.96 -0.020 A \n+ATOM 2686 CD1 PHE B 497 35.755 86.498 58.095 1.00 94.24 -0.004 A \n+ATOM 2687 CD2 PHE B 497 37.420 88.200 58.351 1.00 93.85 -0.004 A \n+ATOM 2688 CE1 PHE B 497 35.202 87.197 57.023 1.00 94.81 -0.000 A \n+ATOM 2689 CE2 PHE B 497 36.877 88.904 57.282 1.00 94.40 -0.000 A \n+ATOM 2690 CZ PHE B 497 35.764 88.402 56.616 1.00 95.25 -0.000 A \n+ATOM 2691 N GLN B 498 39.346 86.074 61.747 1.00 97.48 -0.339 N \n+ATOM 2692 HN GLN B 498 38.354 86.278 61.866 1.00 0.00 0.164 HD\n+ATOM 2693 CA GLN B 498 40.241 86.370 62.861 1.00 99.26 0.146 C \n+ATOM 2694 C GLN B 498 41.016 87.663 62.621 1.00 99.49 0.229 C \n+ATOM 2695 O GLN B 498 42.257 87.648 62.759 1.00100.35 -0.286 OA\n+ATOM 2696 CB GLN B 498 41.211 85.205 63.093 1.00100.80 0.040 C \n+ATOM 2697 CG GLN B 498 41.391 84.831 64.556 1.00102.53 0.090 C \n+ATOM 2698 CD GLN B 498 40.090 84.391 65.210 1.00103.58 0.227 C \n+ATOM 2699 NE2 GLN B 498 40.041 83.136 65.647 1.00102.89 -0.369 N \n+ATOM 2700 1HE2 GLN B 498 39.169 82.841 66.086 1.00 0.00 0.159 HD\n+ATOM 2701 2HE2 GLN B 498 40.827 82.492 65.558 1.00 0.00 0.159 HD\n+ATOM 2702 OE1 GLN B 498 39.140 85.169 65.318 1.00103.62 -0.273 OA\n+TER 2703 GLN B 498 \n' |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/bin/ht_protocol_finder.pl --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/bin/ht_protocol_finder.pl Tue Aug 30 03:18:58 2016 -0400 |
| [ |
| @@ -0,0 +1,232 @@ +#!/usr/bin/perl -w + +# Script that simulates the result of a high throughput protocol. + +if (@ARGV < 4) +{ + print "Script that simulates the result of a high throughput protocol.\n"; + print "1st) exhaustive docking of a small representative part of the\n"; + print " whole library.\n"; + print "2nd) Store the result of sdreport -t over that exhaustive dock.\n"; + print " in file <sdreport_file> that will be the input of this\n"; + print " script.\n"; + print "3rd) ht_protocol_finder.pl <sdreport_file> <output_file> <thr1max>"; + print " <thr1min> <ns1> <ns2>\n"; + print " <ns1> and <ns2> are the number of steps in stage 1 and in\n"; + print " stage 2. If not present, the default values are 5 and 15\n"; + print " <thrmax> and <thrmin> setup the range of thresholds that will\n"; + print " be simulated in stage 1. The threshold of stage 2 depends\n"; + print " on the value of the threshold of stage 1.\n"; + print " An input of -22 -24 will try protocols:\n"; + print " 5 -22 15 -27\n"; + print " 5 -22 15 -28\n"; + print " 5 -22 15 -29\n"; + print " 5 -23 15 -28\n"; + print " 5 -23 15 -29\n"; + print " 5 -23 15 -30\n"; + print " 5 -24 15 -29\n"; + print " 5 -24 15 -30\n"; + print " 5 -24 15 -31\n"; + print " Output of the program is a 7 column values. First column\n"; + print " represents the time. This is a percentage of the time it\n"; + print " would take to do the docking in exhaustive mode, i.e. \n"; + print " docking each ligand 100 times. Anything\n"; + print " above 12 is too long.\n"; + print " Second column is the first percentage. Percentage of\n"; + print " ligands that pass the first stage.\n"; + print " Third column is the second percentage. Percentage of\n"; + print " ligands that pass the second stage.\n"; + print " The four last columns represent the protocol.\n"; + print " All the protocols tried are written at the end.\n"; + print " The ones for which time is less than 12%, perc1 is\n"; + print " less than 30% and perc2 is less than 5% but bigger than 1%\n"; + print " will have a series of *** after, to indicate they are good choices\n"; + print " WARNING! This is a simulation based in a small set.\n"; + print " The numbers are an indication, not factual values.\n"; + exit (0); +} +open (IFILE, $ARGV[0]) || die "cannot open $ARGV[0] for reading: $!"; +open (OFILE, ">$ARGV[1]") || die "cannot open $ARGV[1] for writing: $!"; +<IFILE>; # read first line +$line = <IFILE>; +$line =~ /\S+\s+(\S+)\s+\S+\s+(\S+)/; +$prevname = $1; +$inter = $2; +push @tmp, $inter; +$i = 0; +while ($line = <IFILE>) +{ + $line =~ /\S+\s+(\S+)\s+\S+\s+(\S+)/; + $name = $1; + $inter = $2; + if ($name ne $prevname) + { + $prevname = $name; + push @inters, [ @tmp ]; + $runsperligand[$i++] = @tmp; + $#tmp = -1; + } + push @tmp, $inter; +} +push @inters, [ @tmp ]; +$runsperligand[$i++] = @tmp; +$totLigands = @inters; +$ta = $ARGV[2]; +$tb = $ARGV[3]; +if (@ARGV > 4) +{ + $n1 = $ARGV[4]; +} +else +{ + $n1 = 5; +} +if (@ARGV > 5) +{ + $n2 = $ARGV[5]; +} +else +{ + $n2 = 15; +} +printf OFILE "Command line args:\n\t"; +foreach $arg (@ARGV) +{ + printf OFILE "%s\t", $arg; +} +printf OFILE "\n\n TIME PERC1 PERC2 N1 THR1 N2 THR2\n"; +for ($t1 = $ta ; $t1 >= $tb ; $t1--) +{ + $tc = $t1 - 5; + for ($t2 = $tc ; $t2 >= ($tc - 2) ; $t2--) + { + ($cref, $dref) = + getTables($t1, $t2); + @ligBelowThr1 = @$cref; + @ligBelowThr2 = @$dref; + ($time,$p1,$p2) = simulation($n1,$t1,$n2,$t2); + if (($time < 12.0) && ($p1 < 30.0) && ($p2 < 5.0) && ($p2 > 1.0)) + { + printf OFILE "%6.3f, %6.3f, %6.3f, %4i, %4i, %4i, %4i ***\n", + $time, $p1, $p2, $n1,$t1,$n2,$t2; + } + else + { + printf OFILE "%6.3f, %6.3f, %6.3f, %4i, %4i, %4i, %4i\n", + $time, $p1, $p2, $n1,$t1,$n2,$t2; + } + } +} + + +sub simulation +{ + my(@params); + my(@lt0, @lt1); + my($thr1, $thr2,$ns1,$ns2,$tottime,$totnumHits,$total,$totnruns); + @params = @_; + $ns1 = $params[0]; + $thr1 = $params[1]; + $ns2 = $params[2]; + $thr2 = $params[3]; + $ntrials = 100; + $tottime = 0; + $totnumHitss1 = 0; + $totnumHitss2 = 0; + $total = $totLigands; + $totnruns = 0; + for ($i = 0 ; $i < $ntrials ; $i++) + { + $numHitss1 = 0; + $numHitss2 = 0; + $totnruns = 0; + for ($j = 0 ; $j < $totLigands ; $j++) + { + ($passStage1, $nruns1) = stage($ns1, $ligBelowThr1[$j]); + if ($passStage1) + { + $numHitss1++; + ($passStage2, $nruns2) = stage($ns2, $ligBelowThr2[$j]); + if ($passStage2) + { + $numHitss2++; + } + $totnruns += $nruns2; + } + $totnruns += $nruns1; + } + $time = $totnruns / $total; + $tottime += $time; + $totnumHitss1 += $numHitss1; + $totnumHitss2 += $numHitss2; + } + $tottime /= $ntrials; + $totnumHitss1 /= $ntrials; + $totnumHitss2 /= $ntrials; + $p1 = $totnumHitss1 * 100.0 / $totLigands; + $p2 = $totnumHitss2 * 100.0 / $totLigands; + return ($tottime, $p1, $p2); +} + +sub getTables +{ + my(@params); + my($totLigands, @lt1, @lt2); + my($row,$inter, $belowThr1, $belowThr2); + my($thr0, $thr1); + @params = @_; + $thr1 = $params[0]; + $thr2 = $params[1]; + $totLigands = 0; + $belowThr1 = 0; + $belowThr2 = 0; + $totLigands = 0; + for $i (0 .. $#inters) + { + $row = $inters[$i]; + for $j (0 .. $#{$row}) + { + $inter = $row->[$j]; + if ($inter <= $thr1) + { + $belowThr1++; + } + if ($inter <= $thr2) + { + $belowThr2++; + } + } + $lt1[$totLigands] = + $belowThr1 / $runsperligand[$i]; + $lt2[$totLigands] = + $belowThr2 / $runsperligand[$i]; + $totLigands++; + $belowThr1 = 0; + $belowThr2 = 0; + } + return (\@lt1, \@lt2); +} + + + +sub stage +{ + my($nruns, $p, $i, $r); + $nruns = $_[0]; + $p = $_[1]; + if ($nruns == 0) + { + return (1, 0); + } + for ($i = 0 ; $i < $nruns ; $i++) + { + $r = rand; + if ($r < $p) + { + return (1, $i); + } + } + return (0, $nruns); +} + + |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/bin/libRbt.so |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/bin/libRbt.so.rDock_2013.1_src |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/bin/make_grid.csh --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/bin/make_grid.csh Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,11 @@ +#!/bin/csh -f +# Creates vdW grids for all receptor prm files listed on command line +# +set gridstep = 0.3 +set border = 1.0 + +foreach grid ('vdw1' 'vdw5') + foreach file ($argv) + $RBT_ROOT/bin/rbcalcgrid -r${file} -pcalcgrid_${grid}.prm -o_${grid}.grd -g${gridstep} -b${border} + end +end |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/bin/rbcalcgrid |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/bin/rbcavity |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/bin/rbdock |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/bin/rblist |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/bin/rbmoegrid |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/bin/run_rbdock.pl --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/bin/run_rbdock.pl Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,116 @@ +#!/usr/bin/perl +use lib "$ENV{'RBT_ROOT'}/lib"; +require "run_rbfuncs.pl"; + +my $rbtroot = $ENV{'RBT_ROOT'}; +my $rbthome = $ENV{'RBT_HOME'}; +my $recepDir = "$rbtroot/data/receptors"; +my $scriptDir = "$rbtroot/data/scripts"; +my $libraryDir = "$rbtroot/data/libraries"; +my $binDir = "$rbtroot/bin"; + +#override default directories +#Parse command line arguments +my $nArgs = scalar(@ARGV); + +while (scalar(@ARGV)) { + my $arg = shift @ARGV; + if (index($arg,'-r')==0) { + $recepDir = substr($arg,2); + } + elsif (index($arg,'-s')==0) { + $scriptDir = substr($arg,2); + } + elsif (index($arg,'-l')==0) { + $libraryDir = substr($arg,2); + } +} + + +# Get the receptor, library and script tables +my %receptor_table = get_prm_table($recepDir); +my %script_table = get_prm_table($scriptDir); +my %library_table = get_prm_table($libraryDir); + +#GET ALL THE INPUTS +my $defFiles = "*.{sd,sdf,mol,mdl}"; +print join("\n",glob $defFiles); +my $libFiles = get_input("\n\nEnter expression for SD files to dock",$defFiles); +my $receptor = get_selection(\%receptor_table,"receptor"); +my $script = get_selection(\%script_table,"docking script"); +my $flags = get_input("Enter optional rbdock flags","-ap -an"); +my $runs = get_input("Enter number of runs/ligand",20); + +my $runRoot = get_input("Enter run name","rbdock"); +my $queueSys = get_input("Enter queuing system (NQS,CODINE,CONDOR,NONE)","CONDOR"); +my $queueName; +$queueName = get_input("Enter NQS queue","QRBD") if ($queueSys eq "NQS"); + +$pwd = `pwd`; +chomp $pwd; + +#WRITE THE NQS SCRIPTS + +#GET THE LIST OF SD FILES TO DOCK +my @libList = glob "${libFiles}"; + +my $subFile = "submit_$runRoot.csh"; +open SUBHANDLE,">$subFile"; +print SUBHANDLE "#!/bin/csh -ef\n"; + +my $iFile=0; +foreach $libFile (@libList) { + $iFile++; + #Write the NQS script file + $runName = "${runRoot}_$iFile"; + $nqsFile = "run_${runName}.csh"; + my $logFile = "${runName}.log"; + + print "Writing $nqsFile...\n"; + + open NQSHANDLE,">$nqsFile"; + print NQSHANDLE "#!/bin/csh -ef\n"; + print NQSHANDLE "setenv RBT_ROOT $rbtroot\n"; + print NQSHANDLE "setenv RBT_HOME $rbthome\n"; + print NQSHANDLE "source \$RBT_ROOT/bin/setlibrbt.com\n"; + print NQSHANDLE "cd $pwd\n"; + print NQSHANDLE "if (-e $logFile) rm -f $logFile\n"; + print NQSHANDLE "\$RBT_ROOT/bin/rbdock -i$libFile -o${runName} -r$receptor -p$script -n$runs $flags > $logFile\n"; + close NQSHANDLE; + + chmod 0755,$nqsFile; + print SUBHANDLE "qsub -q $queueName $nqsFile\n" if ($queueSys eq "NQS"); + print SUBHANDLE "qsub -e $pwd/$runRoot/tmp/ -o $pwd/$runRoot/tmp/ $nqsFile\n" if ($queueSys eq "CODINE"); + if ($queueSys eq "CONDOR") { + my $condorFile = "run_${runName}.cmd"; + open CMDHANDLE,">$condorFile"; + print CMDHANDLE "#CONDOR FILE WRITTEN BY run_rbscreen.pl\n"; + print CMDHANDLE "universe = vanilla\n"; + print CMDHANDLE "executable = ${nqsFile}\n"; + print CMDHANDLE "Requirements = CATALYST_NODE =!= True\n"; + print CMDHANDLE "output = ${nqsFile}.out\n"; + print CMDHANDLE "error = ${nqsFile}.err\n"; + print CMDHANDLE "log = ${nqsFile}.log\n"; + print CMDHANDLE "queue\n"; + close NQSHANDLE; + print SUBHANDLE "condor_submit $condorFile\n"; + } +} +close SUBHANDLE; +chmod 0755,$subFile; + + + + + + + + + + + + + + + + |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/bin/run_rbscreen.pl --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/bin/run_rbscreen.pl Tue Aug 30 03:18:58 2016 -0400 |
| [ |
| b'@@ -0,0 +1,416 @@\n+#!/usr/bin/perl\n+use File::stat;\n+use lib "$ENV{\'RBT_ROOT\'}/lib";\n+use strict;\n+require "run_rbfuncs.pl";\n+\n+my $rbtroot = $ENV{\'RBT_ROOT\'};\n+my $rbthome = $ENV{\'RBT_HOME\'};\n+my $rbtligdb = $ENV{\'RBT_LIGDB\'};\n+my $recepDir = "$rbtroot/data/receptors";\n+my $scriptDir = "$rbtroot/data/scripts";\n+my $filterDir = "$rbtroot/data/filters";\n+my $libraryDir = "$rbtligdb/dock";\n+my $binDir = "$rbtroot/bin";\n+\n+#override default directories\n+#Parse command line arguments\n+my $nArgs = scalar(@ARGV);\n+\n+while (scalar(@ARGV)) {\n+ my $arg = shift @ARGV;\n+ if (index($arg,\'-r\')==0) {\n+ $recepDir = substr($arg,2);\n+ }\n+ elsif (index($arg,\'-s\')==0) {\n+ $scriptDir = substr($arg,2);\n+ }\n+ elsif (index($arg,\'-l\')==0) {\n+ $libraryDir = substr($arg,2);\n+ }\n+}\n+\n+\n+# Get the receptor, library and script tables\n+#my %receptor_table = get_prm_table($recepDir);\n+my %receptor_table = get_prm_table($rbthome);\n+my %script_table = get_prm_table($scriptDir);\n+my %library_table = get_dock_table($libraryDir);\n+\n+#GET ALL THE INPUTS\n+#my $library = get_selection(\\%library_table,"library");\n+my $isOK;\n+my @libraries;\n+my $receptor;\n+my $script;\n+\n+do {\n+ @libraries = get_multiple_selection(\\%library_table,"library");\n+ $isOK = get_input("\\nIs this OK (Y/N)","Y");\n+} until ($isOK eq "Y");\n+\n+do {\n+ $receptor = get_selection(\\%receptor_table,"receptor");\n+ $isOK = get_input("\\nIs this OK (Y/N)","Y");\n+} until ($isOK eq "Y");\n+\n+# (SJ) check whether all the required files are in the dir\n+# DM 7 Feb 2002 - get PSF/CRD filenames from PRM file\n+print "\\nLooking for all required target files in $rbthome...\\n\\n";\n+my $prm_file = "$rbthome/".$receptor;\n+my $prm_root = substr($prm_file, 0, rindex($prm_file,"."));\n+my $as_file = "${prm_root}.as";\n+my $vdw1_file = "${prm_root}_vdw1.grd";\n+my $vdw5_file = "${prm_root}_vdw5.grd";\n+\n+#Set the default file names equal to their parameter names so that\n+#error messages make sense if the parameters are missing completely from\n+#the .prm file.\n+my $psf_file = "RECEPTOR_TOPOL_FILE";\n+my $crd_file = "RECEPTOR_COORD_FILE";\n+my $mol2_file;\n+\n+# DM 12 May 2003\n+# Optional target files for experimental restraints\n+#\n+# These default restraint suffixes and filenames should be synchronised\n+# with the default parameter values in the relevant C++ class source files ($RBT_ROOT/fw/src/.cxx)\n+# They are used if the user does not explicitly define the parameter in the\n+# receptor .prm file\n+#\n+# Note: this code searches for specific SECTION names in the receptor .prm file\n+# thus forcing a naming convention for the restraint terms that is not mandatory in the C++ code itself\n+#\n+# Pharmacophore restraint file\n+# SECTION PHARMA\n+# CONSTRAINTS_FILE = explicit filename\n+# OPTIONAL_FILE = explicit filename\n+my $ph4_filename = ".const";#synchronise with RbtPharmaSF::_CONSTRAINTS_FILE\n+my $ph4_optfilename = "";\n+my $has_ph4 = 0;\n+# Tether restraint file\n+# SECTION TETHER\n+# REFERENCE_FILE = suffix to the root receptor.prm filename\n+my $tether_suffix = "_reference.sd";#synchronise with RbtTetherSF::_REFERENCE_FILE\n+my $has_tether = 0;\n+# Nmr restraint file\n+# SECTION NMR\n+# FILENAME = explicit filename (not suffix)\n+my $nmr_filename = "default.noe";#synchronise with RbtTetherSF::_FILENAME\n+my $has_nmr = 0;\n+\n+open PRMHANDLE,$prm_file || die "Cannot read $prm_file";\n+while (<PRMHANDLE>) {\n+ my @fields = split(\' \',$_);\n+ my $nfields = scalar(@fields);\n+ $psf_file = "$rbthome/".$fields[1] if (($fields[0] eq \'RECEPTOR_TOPOL_FILE\') && ($nfields > 1));\n+ $crd_file = "$rbthome/".$fields[1] if (($fields[0] eq \'RECEPTOR_COORD_FILE\') && ($nfields > 1));\n+ $mol2_file = "$rbthome/".$fields[1] if (($fields[0] eq \'RECEPTOR_FILE\') && ($nfields > 1));\n+ chomp $psf_file;\n+ chomp $crd_file;\n+ $has_ph4 = 1 if (($nfields > 1) && ($fields[0] eq \'SECTION\') && ($fields[1] eq \'PHARMA\') );\n+ $ph4_filename = "$rbthome/".$fields[1] if (($nfields > 1) && ($fields[0] eq \'CONSTRAINTS_FILE\') && $has_ph4);\n+ $ph4_optfilename = '..b'"\\$RBT_ROOT/bin/rbdock -i\\$sdfile -o\\${outRoot} -r$receptor -p$script -t$filterFile $flags > \\$logFile\\n";\n+\n+# Compress the SD and log files and copy back to submission directory\n+# The ..._errors.sd files are generated by the pharmacophore restraints term for ligands that\n+# do not fulfill the feature requirements\n+print NQSHANDLE "if (-e \\${outRoot}.sd) then\\n";\n+print NQSHANDLE " gzip -9vf \\${outRoot}.sd\\n";\n+print NQSHANDLE " cp \\${outRoot}.sd.gz ../sd\\n";\n+print NQSHANDLE "endif\\n";\n+print NQSHANDLE "if (-e \\${logFile}) then\\n";\n+print NQSHANDLE " gzip -9vf \\${logFile}\\n";\n+print NQSHANDLE " cp \\${logFile}.gz ../log\\n";\n+print NQSHANDLE "endif\\n";\n+print NQSHANDLE "if (-e \\${outRoot}_errors.sd) then\\n";\n+print NQSHANDLE " gzip -9vf \\${outRoot}_errors.sd\\n";\n+print NQSHANDLE " cp \\${outRoot}_errors.sd.gz ../errors\\n";\n+print NQSHANDLE "endif\\n";\n+\n+print NQSHANDLE "rm -rf \\${TMPDIR}\\n";\n+close NQSHANDLE;\n+chmod 0755,$nqsFile;\n+\n+#PREPARE THE CONDOR JOB FILE\n+my $condorFile = "run_${runRoot}.cmd";\n+print "Writing $condorFile...\\n";\n+open CMDHANDLE,">$condorFile";\n+print CMDHANDLE "#CONDOR COMMAND FILE WRITTEN BY run_rbscreen.pl\\n";\n+print CMDHANDLE "universe = vanilla\\n";\n+print CMDHANDLE "initialdir = $pwd/$runRoot/tmp\\n";\n+print CMDHANDLE "environment = RBT_ROOT=$rbtroot;RBT_LIGDB=$rbtligdb;RBT_HOME=$rbthome;LD_LIBRARY_PATH=/usr/local/lib:$rbtroot/lib;\\n";\n+print CMDHANDLE "executable = ${nqsFile}\\n";\n+#Stop Condor filling your mailbox\n+print CMDHANDLE "Notification = Error\\n";\n+print CMDHANDLE "log = run_${runRoot}.log\\n";\n+# Added by DM, Enspiral Discovery, 28 Feb 2005\n+# Prevent rDock jobs running on dedicated Catalyst nodes\n+print CMDHANDLE "Requirements = CATALYST_NODE =!= True\\n"; \n+\n+#GET THE LIST OF COMPRESSED SD FILES TO DOCK\n+my $iFile=0;\n+foreach my $library (@libraries) {\n+ my @libFiles = glob "$library_table{$library}";\n+ foreach my $libFile (@libFiles) {\n+ $iFile++;\n+ my $runName = "${runRoot}_$iFile";\n+ print CMDHANDLE "output = condor_logs/run_${runName}.out\\n";\n+ print CMDHANDLE "error = condor_logs/run_${runName}.err\\n";\n+ print CMDHANDLE "arguments = $libFile $runName\\n";\n+ print CMDHANDLE "queue\\n";\n+ }\n+}\n+close CMDHANDLE;\n+\n+#WRITE THE CUSTOM CLEANUP SCRIPT\n+#This will be run by the user from the command line\n+#after all the jobs have finished\n+my $cleanFile = "clean_${runRoot}.csh";\n+print "Writing $cleanFile...\\n";\n+open CLEANHANDLE,">$cleanFile";\n+print CLEANHANDLE "#!/bin/tcsh -f\\n";\n+print CLEANHANDLE "#CLEANUP SCRIPT WRITTEN BY run_rbscreen.pl\\n";\n+print CLEANHANDLE "set sdout = ../${runRoot}_raw_hits.sd\\n";\n+print CLEANHANDLE "if (-e \\${sdout}) then\\n";\n+print CLEANHANDLE " echo ARE YOU SURE YOU WANT TO DO THIS\\n";\n+print CLEANHANDLE " echo \\${sdout} already exists\\n";\n+print CLEANHANDLE " echo To rerun the script remove \\${sdout} manually first\\n";\n+print CLEANHANDLE " exit\\n";\n+print CLEANHANDLE "endif\\n";\n+print CLEANHANDLE "echo All compressed SD files in ../sd/ will be concatenated into a single compressed file \\${sdout}.gz\\n";\n+print CLEANHANDLE "touch \\${sdout}\\n";\n+print CLEANHANDLE "foreach file (../sd/*.sd.gz)\\n";\n+print CLEANHANDLE " echo Sorting and concatenating \\${file}...\\n";\n+print CLEANHANDLE " zcat \\${file} | \\${RBT_ROOT}/bin/sdsort -n -fSCORE -s >> \\${sdout}\\n";\n+print CLEANHANDLE "end\\n";\n+print CLEANHANDLE "echo Each block of consecutive records per ligand have been presorted by SCORE ";\n+print CLEANHANDLE "ready for filtering\\n";\n+print CLEANHANDLE "echo Compressing \\${sdout}...\\n";\n+print CLEANHANDLE "gzip -9vf \\${sdout}\\n";\n+print CLEANHANDLE "echo DONE\\n";\n+print CLEANHANDLE "echo You may now safely remove the ../sd/ directory if you wish to save disk space\\n";\n+close CLEANHANDLE;\n+chmod 0755,$cleanFile;\n+\n+print "To submit, cd $runRoot/tmp; condor_submit $condorFile\\n";\n+print "When all jobs have completed, run $runRoot/tmp/$cleanFile to concatenate the output files\\n";\n' |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/bin/sdfield --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/bin/sdfield Tue Aug 30 03:18:58 2016 -0400 |
| [ |
| @@ -0,0 +1,31 @@ +#!/usr/bin/perl +# add extra fields to SD records +use lib "$ENV{'RBT_ROOT'}/lib"; +use SDRecord; + +printHelpAndExit() if (scalar(@ARGV) == 0); +#Parse command line arguments +my @files; +my $arg = shift @ARGV; +printHelpAndExit() if ($arg eq '-h'); +#read records +my $sdRec = new SDRecord; +my $nRec=0; +# if not -h, then must be the FieldName +my $FieldName = $arg; +my $FieldVal = shift @ARGV; # and this must be the filed value +# rest are the filenames +while ($sdRec->readRec('DATA'=>1,'LINES'=>1)) { + $sdRec->addData('_REC' => ++$nRec);#add record# as temp data field + $sdRec->addData('_FILE' => $ARGV);#add filename as temp data field + $sdRec->addDataAndLines($FieldName => $FieldVal); + $sdRec->writeRec();#write record +} + +sub printHelpAndExit { + print "\nAdding fields to SD files\n"; + print "Usage:\n"; + print "\tsdfield <Fieldname> <value> <infile[s]>\n"; + print "\t-h\tthis help\n"; + print "\t\n"; +} |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/bin/sdfilter --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/bin/sdfilter Tue Aug 30 03:18:58 2016 -0400 |
| [ |
| @@ -0,0 +1,221 @@ +#!/usr/bin/perl +# Filters SD records by given data field * +# * +# Usage: sdfilter -f'$<DataField> <Operator> <Value>' [sdFiles] * +# or sdfilter -f<filename> [sdFiles] * +# * +# where <filename> contains a list of <DataField> <Operator> <Value> * +# filters, one per line. * +# Multiple filters are OR'd together (for AND, pipe to a 2nd sdfilter) * +# * +# If sdFiles not given, reads from standard input * +# Output is to standard output * +#******************************************************************************* +use lib "$ENV{'RBT_ROOT'}/lib"; + +use SDRecord; + +#keep track of the number of occurrences of each value of this key +my $summaryKey = "Name"; + +#list of filter strings +#all filters in the list are OR'd together +my @SDFILTERS; + +# DM 5 Dec 2000 - new option to filter on diverse_molecules.list +# as output by C2 +# Essentially just a list of record numbers +my $cerius2filter = 0; +my $cerius2file = "diverse_molecules.list"; +my @cerius2recs; + +#Print help if no command line arguments +printHelpAndExit() if (scalar(@ARGV) == 0); + +#Parse command line arguments +my @files; +while (scalar(@ARGV)) { + my $arg = shift @ARGV; + printHelpAndExit() if ($arg eq '-h'); + if (index($arg,'-f')==0) { + $arg = substr($arg,2); + #try opening the argument as a file + if (open FILTERFILE,$arg) { + #get the list of filter strings from the file + my @strList = <FILTERFILE>; + close FILTERFILE; + chomp @strList; + #build the filter strings into a proper Perl expression for eval + #and add to the list + push @SDFILTERS,buildFilterList(@strList); + } + else { + #build the filter string into a proper Perl expression for eval + #and add to the list + push @SDFILTERS, buildFilterList($arg); + } + } + elsif (index($arg,'-sup')==0) { + my $supplier = substr($arg,4); + my $supplierFilter = "scalar(grep /$supplier/, \@supplierList) > 0"; + #print "Supplier filter = $supplierFilter\n"; + push @SDFILTERS, $supplierFilter; + } + elsif (index($arg,'-s')==0) { + $summaryKey = substr($arg,2); + } + #DM 05 Dec 2000 - c2 option + elsif (index($arg,'-c2')==0) { + $cerius2filter = 1; + $arg = substr($arg,3); + $cerius2file = $arg if ($arg); #argument overrides default file name + if (open FILTERFILE,$cerius2file) { + #Skip first two lines + my $tmp = <FILTERFILE> || die "Invalid Cerius2 file $cerius2file"; + $tmp = <FILTERFILE> || die "Invalid Cerius2 file $cerius2file"; + while (<FILTERFILE>) { + chomp; + push @cerius2recs,split(" ",$_); + } + close FILTERFILE; + } + die "No records in $cerius2file\n" if (scalar(@cerius2recs)==0); + #Sort into reverse order so we can pop the record #'s off later + @cerius2recs = reverse (sort {$a<=>$b} @cerius2recs); + #foreach $rec (@cerius2recs) { + # print "$rec\n"; + #} + } + else { + push @files,$arg;#must be a filename + } +} +push @ARGV,@files;#put the filenames back in the arg list + +#read records +my $sdRec = new SDRecord; +my %count;#record the number of occurrences of each value of $summaryKey +my $nRec=0; +#In C2 mode, just need to check record numbers so we can read the SD file +#without parsing the data fields +if ($cerius2filter) { + my $c2nextRec = pop @cerius2recs; + while ($sdRec->readRec('LINES'=>1)) { + if ((++$nRec)==$c2nextRec) { + $sdRec->writeRec(); + exit if (scalar(@cerius2recs)==0); + $c2nextRec=pop @cerius2recs; + } + } +} +#Normal mode, need to parse the data fields +else { + while ($sdRec->readRec('DATA'=>1,'LINES'=>1)) { + $sdRec->addData('_REC' => ++$nRec);#add record# as temp data field + $sdRec->addData('_COUNT' => ++$count{$sdRec->{'DATA'}->{$summaryKey}});#add count as temp data field + my @supplierList = buildSupplierList($sdRec); + foreach $filter (@SDFILTERS) { + if (eval $filter) { + $sdRec->writeRec();#write record if one of the filters returns true + last; + } + } + } +} + +####################################################################### +# Compose a complete SD filter string for each string in the parameter list +# Complete strings are of the form: $sdRec->{'DATA'}->{'Name'} eq RBT162" +# Note: the SDRecord object name is hardcoded as $sdRec +sub buildFilterList { + my @strList = @_;#input list of unexpanded filter strings + my @filterList;#output list of expanded filter strings + + #loop over each input string + foreach $str (@strList) { + my $filter; + my $i1 = 0; + my $lenstr = length($str); + while ($i1 < $lenstr) { + #print "i1=$i1\n"; + $i2 = index($str,"\$",$i1); + #print "i2=$i2\n"; + if ($i2 == -1) { + $filter .= substr($str,$i1); + last; + } + $filter .= substr($str,$i1,$i2-$i1); + #DM 04 Sept 2000 - allow for spaces in field names + #by surrounding with {} brackets + #e.g. ${CDD id} + #Check for { first, if not found assume standard format (e.g. $Name) + my $i3 = index($str,"{",$i2+1); + if ($i3 == $i2+1) { + my $i4 = index($str,"}",$i3+1); + my $var; + if ($i4 == -1) { + $var = substr($str,$i3+1); + $filter .= "\$sdRec->{'DATA'}->{'$var'}"; + last; + } + else { + $var = substr($str,$i3+1,$i4-$i3-1); + $filter .= "\$sdRec->{'DATA'}->{'$var'}"; + } + $i1 = $i4+1; + } + #Standard format + else { + $i3 = index($str," ",$i2+1); + #print "i3=$i3\n"; + my $var; + if ($i3 == -1) { + $var = substr($str,$i2+1); + $filter .= "\$sdRec->{'DATA'}->{'$var'}"; + last; + } + else { + $var = substr($str,$i2+1,$i3-$i2-1); + $filter .= "\$sdRec->{'DATA'}->{'$var'}"; + } + $i1 = $i3; + } + } + #print "$filter\n"; + push @filterList,$filter; + } + return @filterList; +} + +####################################################################### +# Extract the list of suppliers from the Cat_coden multi-line data field +sub buildSupplierList { + my $rec = shift; + my @suppliers; + my $suppBase = $rec->{'DATAREF'}->{'Cat_coden'}+1; + my $linesRef = $rec->{'LINES'}; + if (defined $suppBase) { + while ($$linesRef[$suppBase] ne "") { + push @suppliers,$$linesRef[$suppBase++]; + } + } + #print "Supplier list:\n"; + #print join("\n",@suppliers); + return @suppliers; +} + +####################################################################### +sub printHelpAndExit { + print "\nFilters SD records by data fields\n"; + print "\nUsage:\tsdfilter -f'\$<DataField> <Operator> <Value>' [-s<DataField>] [sdFiles]\n"; + print "or\tsdfilter -f<filename> [-s<DataField>] [sdFiles]\n\n"; + print "Note:\tMultiple filters are allowed and are OR'd together.\n"; + print "\tFilters can be provided in a file, one per line.\n"; + print "\n\tStandard Perl operators should be used. e.g.\n"; + print "\teq ne lt gt le ge for strings\n\t== != < > <= >= for numeric\n"; + print "\n\t_REC (record #) is provided as a pseudo-data field\n"; + print "\tif -s option is used, _COUNT (#occurrences of DataField) is provided as a pseudo-data field\n"; + print "\n\tIf SD file list not given, reads from standard input\n"; + print "\tOutput is to standard output\n\n"; + exit; +} |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/bin/sdmodify --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/bin/sdmodify Tue Aug 30 03:18:58 2016 -0400 |
| [ |
| @@ -0,0 +1,59 @@ +#!/usr/bin/perl +# Script to set the first title line equal to a given data field +# +# Usage: sdmodify -f<DataField> [sdFiles] +# +# If sdFiles not given, reads from standard input +# Output is to standard output + +use lib "$ENV{'RBT_ROOT'}/lib"; + +use SDRecord; + +my $SDMODKEY = "ID"; + +#Print help if no command line arguments +printHelpAndExit() if (scalar(@ARGV) == 0); + +#Parse command line arguments +my @files; +while (scalar(@ARGV)) { + my $arg = shift @ARGV; + printHelpAndExit() if ($arg eq '-h'); + if (index($arg,'-f')==0) { + $SDMODKEY = substr($arg,2);#modification key + } + else { + push @files,$arg;#must be a filename + } +} +push @ARGV,@files;#put the filenames back in the arg list + +#read records +my $sdRec = new SDRecord; +my $nRec=0; +while ($sdRec->readRec('DATA'=>1,'LINES'=>1)) { + $sdRec->addData('_REC' => ++$nRec);#add record# as temp data field + #set the first line equal to the given data field + my $nLines = scalar (@{$sdRec->{'LINES'}}); + if ($nLines > 0) { + ${$sdRec->{'LINES'}}[0] = $sdRec->{'DATA'}->{$SDMODKEY}; + } + $sdRec->writeRec(); +} + +#!/usr/bin/perl +# Script to set the first title line equal to a given data field +# +# Usage: sdmodify -f<DataField> [sdFiles] +# +# If sdFiles not given, reads from standard input +# Output is to standard output + +sub printHelpAndExit { + print "\nScript to set the first title line equal to a given data field.\n"; + print "\nUsage:\tsdmodify -f<DataField> [sdFiles]\n"; + print "\n\tIf sdFiles not given, reads from standard input.\n"; + print "\n\tOutput is to standard output.\n\n"; + exit; +} |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/bin/sdreport --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/bin/sdreport Tue Aug 30 03:18:58 2016 -0400 |
| [ |
| b'@@ -0,0 +1,437 @@\n+#!/usr/bin/perl\n+# Produces text summaries of SD records *\n+# *\n+# Usage: sdreport [-l] [-t] [-s<DataField>] [sdFiles] *\n+# *\n+# -l output data fields for each record as processed *\n+# -t tabulate Rbt.Score.* fields for each record as processed *\n+# -s summarise data fields for all records *\n+# -s<DataField> summarise data fields for each unique value *\n+# of <DataField> *\n+# *\n+# Note: If -l or -t are combined with -s, the listing/table is output *\n+# within each ligand summary *\n+# If sdFiles not given, reads from standard input *\n+# Output is to standard output *\n+# Default is equivalent to sdfilter -l *\n+#*******************************************************************************\n+use lib "$ENV{\'RBT_ROOT\'}/lib";\n+\n+use SDRecord;\n+\n+# Default field names and headings for rDock v4.00 scores\n+my @defaultFields = (\'SCORE\',\'SCORE.INTER\',\'SCORE.INTRA\',\'SCORE.RESTR\',\'SCORE.INTER.VDW\');\n+my @defaultHeadings = (\'TOTAL\',\'INTER\',\'INTRA\',\'RESTR\',\'VDW\');\n+\n+# Default field names and headings for normalised scores (score / #ligand heavy atoms)\n+my @defaultNormFields = (\'SCORE.norm\',\'SCORE.INTER.norm\',\'SCORE.INTRA.norm\',\'SCORE.RESTR.norm\',\'SCORE.heavy\');\n+my @defaultNormHeadings = (\'TOTALn\',\'INTERn\',\'INTRAn\',\'RESTRn\',\'#heavy\');\n+\n+# Default field names and headings for rDock v3.00 scores\n+my @defaultOldFields = (\'Rbt.Score.Corrected\',\'Rbt.Score.Inter\',\'Rbt.Score.Intra\',\'Rbt.Score.IntraMin\',\'Rbt.Score.Restraint\');\n+my @defaultOldHeadings = (\'TOTAL\',\'INTER\',\'INTRA\',\'INTRAMIN\',\'RESTR\');\n+\n+my $listFormat = 0;\n+my $summaryFormat = 0;\n+my $tableFormat = 0;\n+my $supplierFormat = 0;\n+my $csvFormat = 0;\n+my $summaryKey = "_TITLE1";\n+my $oldFields = 0;#If true, use old default field names for component scores\n+my $headings = 1;#DM 21 Nov 2000, If false, don\'t output headings\n+my @outputFields;\n+my @outputHeadings;\n+\n+#Print help if no command line arguments\n+printHelpAndExit() if (scalar(@ARGV) == 0);\n+\n+#Parse command line arguments\n+my $nArgs = scalar(@ARGV);\n+\n+while (scalar(@ARGV)) {\n+ my $arg = shift @ARGV;\n+ printHelpAndExit() if ($arg eq \'-h\');\n+ if (index($arg,\'-l\')==0) {\n+ $listFormat = 1;\n+ }\n+ elsif (index($arg,\'-o\')==0) {\n+ $oldFields = 1;\n+ }\n+ # 7 Feb 2005 (DM) Option to report normalised aggregate scores\n+ elsif (index($arg,\'-norm\')==0) {\n+ $oldFields = 2;\n+ }\n+ elsif (index($arg,\'-sup\')==0) {\n+ $supplierFormat = 1;\n+ }\n+ elsif (index($arg,\'-s\')==0) {\n+ $summaryFormat = 1;\n+ }\n+ elsif (index($arg,\'-id\')==0) {\n+ $summaryKey = substr($arg,3);\n+ }\n+ elsif (index($arg,\'-nh\')==0) {\n+ $headings = 0;\n+ }\n+ elsif (index($arg,\'-t\')==0) {\n+ $tableFormat = 1;\n+ push @outputFields, split(\',\',substr($arg,2));\n+ push @outputHeadings, @outputFields;\n+ }\n+ elsif (index($arg,\'-c\')==0) {\n+ $csvFormat = 1;\n+ push @outputFields, split(\',\',substr($arg,2));\n+ push @outputHeadings, @outputFields;\n+ }\n+ else {\n+ push @files,$arg;#must be a filename\n+ }\n+}\n+push @ARGV,@files;#put the filenames back in the arg list\n+\n+#use -l if neither table format is specified\n+$listFormat = (!$tableFormat && !$csvFormat && !$supplierFormat);\n+\n+#If no output fields defined for -t or -c use the defaults (old or new)\n+if (scalar(@outputFields)==0) {\n+\tif ($oldFields == 1) {\n+\t\t@outputFields = @defaultOldFields;\n+\t\t@outputHeadings = @defaultOldHeadings;\n+\t}\n+\telsif ($'..b' my $molFormula = $rec->{\'DATA\'}->{\'MolFormula\'};\n+ my $molWt = $rec->{\'DATA\'}->{\'MolWt\'};\n+ my $casNum = $rec->{\'DATA\'}->{\'CAS_num\'};\n+ my $mdlNum = $rec->{\'DATA\'}->{\'MDLNUMBER\'};\n+ print "\\n\\n====================================================================================================\\n";\n+ printf("%-10.10s%s\\n","Name:",$name);\n+ printf("%-10.10s%s\\n","Formula:",$molFormula);\n+ printf("%-10.10s%s\\n","Mol.wt:",$molWt);\n+ printf("%-10.10s%s\\n","CAS #:",$casNum);\n+ printf("%-10.10s%s\\n","MDL #:",$mdlNum);\n+\n+ #Get all the supplier record lines into a list\n+ #Record is terminated by blank line\n+ my @lines;\n+ my $nLines = 0;\n+ for (; $$linesRef[$suppBase+$nLines] ne ""; $nLines++) {\n+ push @lines,$$linesRef[$suppBase+$nLines];\n+ }\n+\n+ #Column headings\n+ printf("\\n%-20.20s%-40.40s%-40.40s\\n",\n+\t "Supplier",\n+\t "Comment",\n+\t "Price"\n+\t );\n+ print "----------------------------------------------------------------------------------------------------\\n";\n+\n+ #Loop over each supplier\n+ my $iLine = 0;\n+ for (; $iLine < $nLines; $iLine++) {\n+ #collect supplier info lines\n+ my @supplierInfo = ();\n+ for (; $lines[$iLine] ne "." && $iLine < $nLines; $iLine++) {\n+\tpush @supplierInfo,$lines[$iLine];\n+ }\n+ #Check for incomplete record\n+ if ($iLine == $nLines) {\n+\tprint "** INCOMPLETE RECORD **\\n";\n+\tlast;\n+ }\n+ my $nSupplierInfo = scalar(@supplierInfo);\n+ my $supplier = $supplierInfo[0];\n+ #loop over each grade\n+ for ($iLine++; ($lines[$iLine] ne "........................") && ($iLine < $nLines); $iLine++) {\n+\t#collect grade info lines\n+\tmy @gradeInfo = ();\n+\tfor (; index($lines[$iLine],"_") ne 0 && $iLine < $nLines; $iLine++) {\n+\t push @gradeInfo,$lines[$iLine];\n+\t}\n+\t#Check for incomplete record\n+\tif ($iLine == $nLines) {\n+\t print "** INCOMPLETE RECORD **\\n";\n+\t last;\n+\t}\n+\tmy $grade = $gradeInfo[0];\n+\t#loop over each price info line\n+\tfor (; index($lines[$iLine],".") ne 0 && $iLine < $nLines; $iLine++) {\n+\t my @priceInfo = split(" ",$lines[$iLine]);\n+\t my $price = join(" ",@priceInfo);\n+\t printf("%-20.20s%-40.39s%-40.40s\\n",\n+\t\t $supplier,\n+\t\t $grade,\n+\t\t $price);\t\t \n+\t}\n+\t#Check for incomplete record\n+\tif ($iLine == $nLines) {\n+\t print "** INCOMPLETE RECORD **\\n";\n+\t last;\n+\t}\n+\tlast if $lines[$iLine] eq "........................";\n+ }\n+ }\n+ }\n+}\n+\n+\n+#######################################################################\n+sub printHelpAndExit {\n+ print "\\nProduces text summaries of SD records\\n";\n+ print "\\nUsage:\\tsdreport [-l] [-t[<FieldName,FieldName...>]] [-c<FieldName,FieldName...>] [-id<IDField>] [-nh] [-o] [-s] [-sup] [sdFiles]\\n";\n+ print "\\n\\t-l (list format) output all data fields for each record as processed\\n";\n+ print "\\t-t (tab format) tabulate selected fields for each record as processed\\n";\n+ print "\\t-c (csv format) comma delimited output of selected fields for each record as processed\\n";\n+ print "\\t-s (summary format) output summary statistics for each unique value of ligand ID\\n";\n+ print "\\t-sup (supplier format) tabulate supplier details (from Catalyst)\\n";\n+ print "\\t-id<IDField> data field to use as ligand ID\\n";\n+ print "\\t-nh don\'t output column headings in -t and -c formats\\n";\n+ print "\\t-o use old (v3.00) score field names as default columns in -t and -c formats, else use v4.00 field names\\n";\n+ print "\\t-norm use normalised score field names as default columns in -t and -c formats (normalised = score / #ligand heavy atoms)\\n";\n+ print "\\nNote:\\tIf -l, -t or -c are combined with -s, the listing/table is output within each ligand summary\\n";\n+ print "\\t-sup should not be combined with other options\\n";\n+ print "\\tDefault field names for -t and -c are rDock score field names\\n";\n+ print "\\tDefault ID field name is Name\\n";\n+ print "\\n\\tIf sdFiles not given, reads from standard input\\n";\n+ print "\\tOutput is to standard output\\n\\n";\n+ exit;\n+}\n' |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/bin/sdrmsd --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/bin/sdrmsd Tue Aug 30 03:18:58 2016 -0400 |
| [ |
| b'@@ -0,0 +1,272 @@\n+#! /usr/bin/env python\n+#\n+# Calculate SMART RMSD with or without molecular superposition (FIT or NOFIT) \n+# Script distributed under GNU LGPL 3.0 along rDock software.\n+# \n+# This algorithm takes into account molecular automorphism. That is, it identifies\n+# molecules which are the same but might have atom orders changed and still be able to \n+# match the pairs and correctly calculate the RMSD.\n+#\n+# Author: Daniel Alvarez-Garcia\n+# Date: 08-11-2013\n+\n+import math\n+import pybel\n+import numpy as npy\n+import optparse\n+\n+def superpose3D(ref, target, weights=None,refmask=None,targetmask=None,returnRotMat=False):\n+ """superpose3D performs 3d superposition using a weighted Kabsch algorithm : http://dx.doi.org/10.1107%2FS0567739476001873 & doi: 10.1529/biophysj.105.066654\n+ definition : superpose3D(ref, target, weights,refmask,targetmask)\n+ @parameter 1 : ref - xyz coordinates of the reference structure (the ligand for instance)\n+ @type 1 : float64 numpy array (nx3)\n+ ---\n+ @parameter 2 : target - theoretical target positions to which we should move (does not need to be physically relevant.\n+ @type 2 : float 64 numpy array (nx3)\n+ ---\n+ @parameter 3: weights - numpy array of atom weights (usuallly between 0 and 1)\n+ @type 3 : float 64 numpy array (n)\n+ @parameter 4: mask - a numpy boolean mask for designating atoms to include\n+ Note ref and target positions must have the same dimensions -> n*3 numpy arrays where n is the number of points (or atoms)\n+ Returns a set of new coordinates, aligned to the target state as well as the rmsd\n+ """\n+ if weights == None :\n+ weights=1.0\n+ if refmask == None :\n+ refmask=npy.ones(len(ref),"bool")\n+ if targetmask == None :\n+ targetmask=npy.ones(len(target),"bool")\n+ #first get the centroid of both states\n+ ref_centroid = npy.mean(ref[refmask]*weights,axis=0)\n+ #print ref_centroid\n+ refCenteredCoords=ref-ref_centroid\n+ #print refCenteredCoords\n+ target_centroid=npy.mean(target[targetmask]*weights,axis=0)\n+ targetCenteredCoords=target-target_centroid\n+ #print targetCenteredCoords\n+ #the following steps come from : http://www.pymolwiki.org/index.php/OptAlign#The_Code and http://en.wikipedia.org/wiki/Kabsch_algorithm\n+ # Initial residual, see Kabsch.\n+ E0 = npy.sum( npy.sum(refCenteredCoords[refmask] * refCenteredCoords[refmask]*weights,axis=0),axis=0) + npy.sum( npy.sum(targetCenteredCoords[targetmask] * targetCenteredCoords[targetmask]*weights,axis=0),axis=0)\n+ reftmp=npy.copy(refCenteredCoords[refmask])\n+ targettmp=npy.copy(targetCenteredCoords[targetmask])\n+ #print refCenteredCoords[refmask]\n+ #single value decomposition of the dotProduct of both position vectors\n+ try:\n+ dotProd = npy.dot( npy.transpose(reftmp), targettmp* weights)\n+ V, S, Wt = npy.linalg.svd(dotProd )\n+ except Exception:\n+ try:\n+ dotProd = npy.dot( npy.transpose(reftmp), targettmp)\n+ V, S, Wt = npy.linalg.svd(dotProd )\n+ except Exception:\n+ print >> sys.stderr,"Couldn\'t perform the Single Value Decomposition, skipping alignment"\n+ return ref, 0\n+ # we already have our solution, in the results from SVD.\n+ # we just need to check for reflections and then produce\n+ # the rotation. V and Wt are orthonormal, so their det\'s\n+ # are +/-1.\n+ reflect = float(str(float(npy.linalg.det(V) * npy.linalg.det(Wt))))\n+ if reflect == -1.0:\n+ S[-1] = -S[-1]\n+ V[:,-1] = -V[:,-1]\n+ rmsd = E0 - (2.0 * sum(S))\n+ rmsd = npy.sqrt(abs(rmsd / len(ref[refmask]))) #get the rmsd\n+ #U is simply V*Wt\n+ U = npy.dot(V, Wt) #get the rotation matrix\n+ # rotate and translate the molecule\n+ new_coords = npy.dot((refCenteredCoords), U)+ target_centroid #translate & rotate\n+ #new_coords=(refCenteredCoords + target_centroid)\n+ #print U\n+ if returnRotMat : \n+ return new_c'..b'sd(posecoords, automorph_coords)\n+\tif mapping_rmsd < resultrmsd:\n+\t resultrmsd = mapping_rmsd\n+\t fitted_result = False\n+\tif fit: \n+\t fitted_pose, fitted_rmsd = superpose3D(npy.array(automorph_coords), npy.array(posecoords))\n+\t if fitted_rmsd < resultrmsd:\n+\t\tresultrmsd = fitted_rmsd\n+\t\tfitted_result = fitted_pose\n+ \n+ if fit:\n+ return (resultrmsd, fitted_pose)\n+ else:\n+ return resultrmsd\n+\n+def saveMolecWithRMSD(outsdf, molec, rmsd, population=False):\n+ newData = pybel.ob.OBPairData()\t\n+ newData.SetAttribute("RMSD")\n+ newData.SetValue(\'%.3f\'%rmsd)\n+ \n+ if population:\n+\tpopData = pybel.ob.OBPairData()\n+\tpopData.SetAttribute("Population")\n+\tpopData.SetValue(\'%i\'%population)\n+\tmolec.OBMol.CloneData(popData)\n+\t\n+ molec.OBMol.CloneData(newData) # Add new data\n+ outsdf.write(molec)\n+ \n+if __name__ == "__main__":\n+ import sys, os\n+ \n+ (opts, args) = parseArguments() \n+\t\n+ xtal = args[0]\n+ poses = args[1]\n+\n+ if not os.path.exists(xtal) or not os.path.exists(poses):\n+\tsys.exit("Input files not found. Please check the path given is correct.")\n+\t\n+ fit = opts.fit\n+ outfname = opts.outfilename\n+ threshold = opts.threshold\n+\n+ # Read crystal pose\n+ crystal = next(pybel.readfile("sdf", xtal))\n+ crystal.removeh()\n+ crystalnumatoms = len(crystal.atoms)\n+\n+ #If outfname is defined, prepare an output SDF sink to write molecules\n+ if outfname:\n+\toutsdf = pybel.Outputfile(\'sdf\', outfname, overwrite=True)\n+\n+ # Find the RMSD between the crystal pose and each docked pose\n+ dockedposes = pybel.readfile("sdf", poses)\n+ if fit: print "POSE\\tRMSD_FIT"\n+ else: print "POSE\\tRMSD_NOFIT"\n+ skipped = []\n+ moleclist = {}\t# Save all poses with their dockid\n+ population = {}\t# Poses to be written\n+ outlist = {}\n+ for docki, dockedpose in enumerate(dockedposes):\n+ dockedpose.removeh()\n+\tnatoms = len(dockedpose.atoms)\n+\tif natoms != crystalnumatoms: \n+\t\tskipped.append(docki+1)\n+\t\tcontinue\n+\tif fit: \n+\t resultrmsd, fitted_result = getAutomorphRMSD(crystal, dockedpose, fit=True)\n+\t updateCoords(dockedpose, fitted_result)\n+\telse:\n+\t resultrmsd = getAutomorphRMSD(crystal, dockedpose, fit=False)\n+\t\n+\tif threshold:\n+\t # Calculate RMSD between all previous poses\n+\t # Discard if rmsd < FILTER threshold\n+\t if moleclist:\n+\t\tmatch = None\n+\t\tbestmatchrmsd = 999999\n+\t\tfor did,prevmol in moleclist.iteritems():\n+\t\t tmprmsd = getAutomorphRMSD(prevmol, dockedpose)\n+\t\t if tmprmsd < threshold:\n+\t\t\tif tmprmsd < bestmatchrmsd:\n+\t\t\t bestmatchrmsd = tmprmsd\n+\t\t\t match = did\n+\t\t\t\n+\t\tif match != None:\n+\t\t # Do not write this one\n+\t\t # sum one up to the matching previous molecule id\n+\t\t print >> sys.stderr, "Pose %i matches pose %i with %.3f RMSD"%(docki+1, match+1, bestmatchrmsd)\n+\t\t population[match] += 1\n+\t\telse:\n+\t\t # There\'s no match. Print info for this one and write to outsdf if needed\n+\t\t # Save this one!\n+\t\t if outfname: outlist[docki] = (dockedpose, resultrmsd)\n+\t\t print "%d\\t%.2f"%((docki+1),resultrmsd)\n+\t\t moleclist[docki] = dockedpose\n+\t\t population[docki] = 1\n+\t else:\n+\t\t# First molecule in list. Append for sure\n+\t\tmoleclist[docki] = dockedpose\n+\t\tpopulation[docki] = 1\n+\t\tif outfname: outlist[docki] = (dockedpose, resultrmsd)\n+\telse:\n+\t # Just write best rmsd found and the molecule to outsdf if demanded\n+\t if outfname: saveMolecWithRMSD(outsdf, dockedpose, resultrmsd)\n+\t print "%d\\t%.2f"%((docki+1),resultrmsd)\n+\n+ if outlist:\n+\t# Threshold applied and outlist need to be written\n+\tfor docki in sorted(outlist.iterkeys()):\n+\t molrmsd = outlist[docki]\n+\t # Get number of matchs in thresholding operation\n+\t pop = population.get(docki)\n+\t if not pop: pop = 1\n+\t # Save molecule\n+\t saveMolecWithRMSD(outsdf, molrmsd[0], molrmsd[1], pop)\n+\t \n+ if skipped: print >> sys.stderr, "SKIPPED input molecules due to number of atom missmatch: %s"%skipped\n' |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/bin/sdsort --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/bin/sdsort Tue Aug 30 03:18:58 2016 -0400 |
| [ |
| @@ -0,0 +1,98 @@ +#!/usr/bin/perl +# Sorts SD records by given data field +use lib "$ENV{'RBT_ROOT'}/lib"; + +use SDRecord; + +my $SDSORTKEY; # sort key +my $SDSORTASCEND = 1;# 1 = ascending, 0 = descending +my $SDSORTTEXT = 1;# 1 = text sort, 0 = numeric sort + +my $FASTFORMAT = 0; +my $FASTKEY = "_TITLE1"; + +#Print help if no command line arguments +printHelpAndExit() if (scalar(@ARGV) == 0); + +#Parse command line arguments +my @files; +while (scalar(@ARGV)) { + $arg = shift @ARGV; + printHelpAndExit() if ($arg eq '-h'); + if ($arg eq '-r') { + $SDSORTASCEND = 0;#descending sort requested + } + elsif ($arg eq '-n') { + $SDSORTTEXT = 0;;#numeric sort requested + } + elsif (index($arg,'-s')==0) { + $FASTFORMAT = 1; + } + elsif (index($arg,'-id')==0) { + $FASTKEY = substr($arg,3); + } + elsif (index($arg,'-f')==0) { + $SDSORTKEY = substr($arg,2);#sort key + } + else { + push @files,$arg;#must be a filename + } +} +push @ARGV,@files;#put the filenames back in the arg list + +#read records +my $sdRec = new SDRecord; +my @records; +my $nRec=0; + +my $lastid=""; +while ($sdRec->readRec('DATA'=>1,'LINES'=>1)) { + $sdRec->addData('_REC' => ++$nRec);#add record# as temp data field + if ($FASTFORMAT) { + my $id = $sdRec->{'DATA'}->{$FASTKEY}; + if (($lastid ne "") && ($lastid ne $id)) { + foreach $rec (sort sortSD @records) { + $rec->writeRec(); + } + @records = ();#clear the list + } + $lastid = $id; + } + push(@records,$sdRec->copy('DATA'=>1,'LINES'=>1)); +} + +#write sorted records +foreach $rec (sort sortSD @records) { + $rec->writeRec(); +} + +####################################################### +# sort function to sort SD records by given field +# handles text/numeric and ascending/descending sort +sub sortSD { + if ($SDSORTTEXT) { + return $a->{'DATA'}->{$SDSORTKEY} cmp $b->{'DATA'}->{$SDSORTKEY} if ($SDSORTASCEND); + return $b->{'DATA'}->{$SDSORTKEY} cmp $a->{'DATA'}->{$SDSORTKEY}; + } + else { + return $a->{'DATA'}->{$SDSORTKEY} <=> $b->{'DATA'}->{$SDSORTKEY} if ($SDSORTASCEND); + return $b->{'DATA'}->{$SDSORTKEY} <=> $a->{'DATA'}->{$SDSORTKEY}; + } +} + +####################################################################### +sub printHelpAndExit { + print "\nSorts SD records by given data field\n"; + print "\nUsage:\tsdsort [-n] [-r] [-f<DataField>] [sdFiles]\n\n"; + print "\t-n\t\tnumeric sort (default is text sort)\n"; + print "\t-r\t\tdescending sort (default is ascending sort)\n"; + print "\t-f<DataField>\tspecifies sort field\n"; + print "\t-s\t\tfast mode. Sorts the records for each named compound independently (must be consecutive)\n"; + print "\t-id<NameField>\tspecifies compound name field (default = 1st title line)\n\n"; + print "Note:\t_REC (record #) is provided as a pseudo-data field\n"; + print "\n\tIf SD file list not given, reads from standard input\n"; + print "\tOutput is to standard output\n"; + print "\tFast mode can be safely used for partial sorting of huge SD files of raw docking hits\n"; + print "\twithout running into memory problems.\n\n"; + exit; +} |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/bin/sdsplit --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/bin/sdsplit Tue Aug 30 03:18:58 2016 -0400 |
| [ |
| @@ -0,0 +1,72 @@ +#!/usr/bin/perl +# Splits SD records into multiple files of equal no. of records +use lib "$ENV{'RBT_ROOT'}/lib"; + +use FileHandle; +use SDRecord; + +# Record size to split into +my $recSize = 1000; + +#output root +my $outRoot = "tmp"; + +#Print help if no command line arguments +printHelpAndExit() if (scalar(@ARGV) == 0); + +#Parse command line arguments +my @files; +while (scalar(@ARGV)) { + my $arg = shift @ARGV; + printHelpAndExit() if ($arg eq '-h'); + if (index($arg,'-o')==0) { + $outRoot = substr($arg,2); + } + elsif (index($arg,'-')==0) { + $recSize = substr($arg,1); + } + else { + push @files,$arg;#must be a filename + } +} +push @ARGV,@files;#put the filenames back in the arg list + +my $sdRec = new SDRecord; +my $nRec=0; +my $nFile=0; +my $sdfh; + +#read records +while ($sdRec->readRec('LINES'=>1)) { + #check if we need to start a new output file + if ($nRec % $recSize == 0) { + $nFile++; + my $outFile = $outRoot . $nFile . ".sd"; + if (defined $sdfh) { + undef $sdfh; + } + $sdfh = new FileHandle ">$outFile"; + if (!defined $sdfh) { + die "Can't open $outFile"; + } + else { + print STDOUT "Opening $outFile\n"; + } + $sdfh->autoflush(1); + select($sdfh); + } + $nRec++; + $sdRec->writeRec(); +} +undef $sdfh; +select(STDOUT);#reselect STDOUT as default + +####################################################################### +sub printHelpAndExit { + print "\Splits SD records into multiple files of equal size\n"; + print "\nUsage:\tsdsplit [-<RecSize>] [-o<OutputRoot>] [sdFiles]\n\n"; + print "\t-<RecSize>\trecord size to split into (default = 1000 records)\n"; + print "\t-o<OutputRoot>\tRoot name for output files (default = tmp)\n"; + print "\n\tIf SD file list not given, reads from standard input\n"; + exit; +} |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/bin/sdtether --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/bin/sdtether Tue Aug 30 03:18:58 2016 -0400 |
| [ |
| b'@@ -0,0 +1,263 @@\n+#! /usr/bin/env python\n+#\n+# Substitute for rbtether of rDock. Will align input molecules to a reference fragment defined by a smarts string, \n+# it will add a TETHERED ATOM property field to the output SDF that is correctly understood by rDock \n+# rDock will restrain the matching atom positions to the reference molecule coordinates.\n+#\n+# Initially implemented with a conformational search algorithm to better match target coordinates.\n+# But had problems with OBabel FF generating non-sense conformers. So in this version the conformer search is commented out.\n+# Now if the input molecule do not have a good conformation, might not align well with the target. This effect will be \n+# dimished or even vanish if the SMARTS string is defined for a rigid region (like a ring).\n+# I\'m still trying to incorporate somehow this conformational search.\n+#\n+# Script distributed under GNU LGPL 3.0 along rDock software.\n+# \n+# Author: Daniel Alvarez-Garcia\n+# Date: 08-11-2013\n+\n+import math\n+import pybel\n+import numpy as npy\n+\n+def superpose3D(ref, target, weights=None,refmask=None,targetmask=None,returnRotMat=False):\n+ """superpose3D performs 3d superposition using a weighted Kabsch algorithm : http://dx.doi.org/10.1107%2FS0567739476001873 & doi: 10.1529/biophysj.105.066654\n+ definition : superpose3D(ref, target, weights,refmask,targetmask)\n+ @parameter 1 : ref - xyz coordinates of the reference structure (the ligand for instance)\n+ @type 1 : float64 numpy array (nx3)\n+ ---\n+ @parameter 2 : target - theoretical target positions to which we should move (does not need to be physically relevant.\n+ @type 2 : float 64 numpy array (nx3)\n+ ---\n+ @parameter 3: weights - numpy array of atom weights (usuallly between 0 and 1)\n+ @type 3 : float 64 numpy array (n)\n+ @parameter 4: mask - a numpy boolean mask for designating atoms to include\n+ Note ref and target positions must have the same dimensions -> n*3 numpy arrays where n is the number of points (or atoms)\n+ Returns a set of new coordinates, aligned to the target state as well as the rmsd\n+ """\n+ if weights == None :\n+ weights=1.0\n+ if refmask == None :\n+ refmask=npy.ones(len(ref),"bool")\n+ if targetmask == None :\n+ targetmask=npy.ones(len(target),"bool")\n+ #first get the centroid of both states\n+ ref_centroid = npy.mean(ref[refmask]*weights,axis=0)\n+ #print ref_centroid\n+ refCenteredCoords=ref-ref_centroid\n+ #print refCenteredCoords\n+ target_centroid=npy.mean(target[targetmask]*weights,axis=0)\n+ targetCenteredCoords=target-target_centroid\n+ #print targetCenteredCoords\n+ #the following steps come from : http://www.pymolwiki.org/index.php/OptAlign#The_Code and http://en.wikipedia.org/wiki/Kabsch_algorithm\n+ # Initial residual, see Kabsch.\n+ E0 = npy.sum( npy.sum(refCenteredCoords[refmask] * refCenteredCoords[refmask]*weights,axis=0),axis=0) + npy.sum( npy.sum(targetCenteredCoords[targetmask] * targetCenteredCoords[targetmask]*weights,axis=0),axis=0)\n+ reftmp=npy.copy(refCenteredCoords[refmask])\n+ targettmp=npy.copy(targetCenteredCoords[targetmask])\n+ #print refCenteredCoords[refmask]\n+ #single value decomposition of the dotProduct of both position vectors\n+ try:\n+ dotProd = npy.dot( npy.transpose(reftmp), targettmp* weights)\n+ V, S, Wt = npy.linalg.svd(dotProd )\n+ except Exception:\n+ try:\n+ dotProd = npy.dot( npy.transpose(reftmp), targettmp)\n+ V, S, Wt = npy.linalg.svd(dotProd )\n+ except Exception:\n+ print >> sys.stderr,"Couldn\'t perform the Single Value Decomposition, skipping alignment"\n+ return ref, 0\n+ # we already have our solution, in the results from SVD.\n+ # we just need to check for reflections and then produce\n+ # the rotation. V and Wt are orthonormal, so their det\'s\n+ # are +/-1.\n+ reflect = float(str(float(npy.linalg.det(V) * npy.linalg.det'..b'atchs)] for i in range(numRefMatchs)]\t\n+\n+ # Will do a randomrotorsearch to find conformer with the lower rmsd when superposing\n+ # At least 20 when possible\n+ #ff.Setup(mol.OBMol)\n+\t#numats = mol.OBMol.NumAtoms()\n+\t#numrot = mol.OBMol.NumRotors()\n+\t#print "Atoms: %i, Rotors: %i"%(numats, numrot)\n+\t#geomopt = 300\n+\t#genconf = 100\n+\t# increase iterations if bigger molecule or bigger number of rotatable bonds\n+\t# for allowing better sampling\n+\t#if numats > 40 and numrot > 5: \n+\t#\tgeomopt = 300\n+\t#\tgenconf = 150\n+\t#if numats > 55 and numrot > 7: \n+\t#\tgenconf = 100\n+\t#\tgeomopt = 500\n+ #print "\\tDoing conformational search with WeightedRotorSearch (%i, %i)..."%(genconf, geomopt),\n+\t#ff.SteepestDescent(500, 1.0e-4)\n+ #ff.WeightedRotorSearch(genconf,geomopt)\n+\t#ff.ConjugateGradients(500, 1.0e-6)\n+\t#ff.GetConformers(mol.OBMol)\n+\t#numconf = mol.OBMol.NumConformers()\n+\tnumconf = 1\n+\t#print "%i conformers generated"%numconf\n+ if numconf > 1:\n+ # Doing conf search\n+ #for i in range(numconf):\n+ # mol.OBMol.SetConformer(i)\n+ # confCoords = takeCoords(mol)\n+\t # \tprint \'coord:\',confCoords[0,:]\n+ # \n+ # for imatch, molMatchIds in enumerate(molMatchAllIds):\n+ # molMatchIndx = npy.array(molMatchIds) - 1\n+ # confMatchCoords = npy.take(confCoords, molMatchIndx, axis=0)\n+ # \n+ # # Align: Get rotation matrix between the two sets of coords\n+ # # Apply rotation to the whole target molecule\n+ # rotMat, targetCentroid, refCentroid, rmsd = superpose3D(confMatchCoords, refMatchCoords, returnRotMat=True)\n+ # if rmsd < bestRMSPerMatch[imatch]: \n+ # newcoords = npy.dot((confCoords - targetCentroid), rotMat) + refCentroid\n+ # bestRMSPerMatch[imatch] = rmsd\n+ # bestCoordPerMatch[imatch] = newcoords\n+\t #\t#if bestrms < 0.01: break\n+ \t pass \n+ else:\n+ molCoords = takeCoords(mol)\n+ for imatch, molMatchIds in enumerate(molMatchAllIds):\n+\t\t # loop in each matching way for the input molecule\n+ molMatchIndx = npy.array(molMatchIds) - 1\n+ molMatchCoords = npy.take(molCoords, molMatchIndx, axis=0)\n+ \n+\t\t # Loop over the reference matches\n+ # Align: Get rotation matrix between the two sets of coords\n+ # Apply rotation to the whole target molecule\n+\t\t for ir, refMatchCoord in enumerate(refMatchCoords):\n+ \trotMat, targetCentroid, refCentroid, rmsd = superpose3D(molMatchCoords, refMatchCoord, returnRotMat=True)\n+ \tif rmsd < bestRMSPerMatch[ir][imatch]:\n+ \tnewcoords = npy.dot((molCoords - targetCentroid), rotMat) + refCentroid\n+ \tbestRMSPerMatch[ir][imatch] = rmsd\n+ \tbestCoordPerMatch[ir][imatch] = newcoords\n+ \n+ # Finally update molecule coordinates with the best matching coordinates found\n+\t# change molecule coordinates, set TETHERED ATOMS property and save\n+\tfor imatch in range(numMatchs):\n+\t\tfor irefmatch in range(numRefMatchs):\n+\t\t\tbestCoord = bestCoordPerMatch[irefmatch][imatch]\n+\t\t\tbestRMS = bestRMSPerMatch[irefmatch][imatch]\n+ \t\tprint "\\tBest RMSD reached (match %d, refmatch %d): %s"%(imatch, irefmatch, bestRMS)\n+\t\t\tmolMatchID = molMatchAllIds[imatch]\n+ \t\tupdateCoords(mol, bestCoord)\n+ \t\tnewData = pybel.ob.OBPairData()\n+ \t\tnewData.SetAttribute("TETHERED ATOMS")\n+ \t\tnewData.SetValue(prepareAtomString(molMatchID))\n+\n+\t\t\tmol.OBMol.DeleteData("TETHERED ATOMS") # Remove Previous DATA\n+ \t\tmol.OBMol.CloneData(newData)\t # Add new data\n+ \t\tout.write(mol)\n+ \n+ out.close()\n+ \n+ print "DONE"\n+ sys.stdout.close()\n+ sys.stderr.close()\n' |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/bin/to_unix --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/bin/to_unix Tue Aug 30 03:18:58 2016 -0400 |
| [ |
| @@ -0,0 +1,32 @@ +#! /bin/sh -e +#Tag 1538 +# +# convert a DOS ASCII file to a UNIX ASCII file by removing trailing ^M at the +# end of each line and ^Z at the end of the file + +#DM 23 Oct 2000 - tmp file in current directory, not /tmp +#TMPFILE=/tmp/to_unix$$ +TMPFILE=to_unix$$ + +if [ $# -gt 2 ] +then + echo "usage: to_unix [<dos_file> [<unix_file>]]" + exit 1 +fi + +# First strip out all carriage-return and ctrl-Z's +if [ $# -gt 0 ] +then + tr -d '\015\032' < "$1" > $TMPFILE +else + tr -d '\015\032' > $TMPFILE +fi + + +if [ $# -eq 2 ] +then + mv -f $TMPFILE "$2" +else + cat $TMPFILE + rm $TMPFILE +fi |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/RbtElements.dat --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/RbtElements.dat Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,121 @@ +RBT_ELEMENT_FILE_V1.01 +TITLE RiboTargets Elemental Data File +VERSION $Id: //depot/dev/client3/rdock/2013.1/data/RbtElements.dat#2 $ +#################################################################### +# +# Hydrogen-bond donor radius increment +# Only really used for hydrogen (so gives radius of 1.1-0.6 = 0.5) +HBOND_RADIUS_INCREMENT -0.6 +# +# Implicit hydrogen radius increment +# Only used for Carbon and maybe nitrogen +# So implicit carbon radius = 1.55+0.3 = 1.85) +IMPLICIT_RADIUS_INCREMENT 0.3 +#################################################################### +# +# ATOMIC ELEMENT MIN MAX COMMON ATOMIC VDW +# NUMBER NAME VAL VAL VAL MASS RADIUS +ELEMENT 0 DU 0 0 0 0.000 1.10 +ELEMENT 1 H 1 1 1 1.008 1.10 +ELEMENT 2 He 0 0 0 4.003 2.20 +ELEMENT 3 Li -1 1 -1 6.940 1.20 +ELEMENT 4 Be -2 2 -2 9.012 0.63 +ELEMENT 5 B 3 5 3 10.810 1.55 +ELEMENT 6 C 4 4 4 12.011 1.55 +ELEMENT 7 N 3 3 3 14.007 1.40 +ELEMENT 8 O 2 2 2 16.000 1.35 +ELEMENT 9 F 1 1 1 18.998 1.30 +ELEMENT 10 Ne 0 0 0 20.170 2.02 +ELEMENT 11 Na -1 1 -1 22.990 1.20 +ELEMENT 12 Mg -2 2 -2 24.305 0.74 +ELEMENT 13 Al -3 3 -3 26.982 1.20 +ELEMENT 14 Si 4 4 4 28.086 1.20 +ELEMENT 15 P 3 5 3 30.974 1.88 +ELEMENT 16 S 2 6 2 32.060 1.81 +ELEMENT 17 Cl 1 7 1 35.453 1.75 +ELEMENT 18 Ar 0 0 0 39.948 2.77 +ELEMENT 19 K -1 1 -1 39.102 1.20 +ELEMENT 20 Ca -2 2 -2 40.080 1.09 +ELEMENT 21 Sc 0 0 0 44.956 1.32 +ELEMENT 22 Ti 0 0 0 47.880 1.95 +ELEMENT 23 V 0 0 0 50.040 1.06 +ELEMENT 24 Cr 0 0 0 51.996 1.13 +ELEMENT 25 Mn 0 0 0 54.938 0.63 +ELEMENT 26 Fe 0 0 0 55.847 0.71 +ELEMENT 27 Co 0 0 0 58.933 1.13 +ELEMENT 28 Ni 0 0 0 58.710 1.24 +ELEMENT 29 Cu 0 0 0 63.546 1.15 +ELEMENT 30 Zn 0 0 0 65.380 0.70 +ELEMENT 31 Ga 0 0 0 69.720 1.55 +ELEMENT 32 Ge 0 0 0 72.590 2.72 +ELEMENT 33 As 0 0 0 74.922 0.83 +ELEMENT 34 Se 0 0 0 78.960 0.90 +ELEMENT 35 Br 1 7 1 79.904 1.95 +ELEMENT 36 Kr 0 0 0 83.800 1.90 +ELEMENT 37 Rb 0 0 0 85.467 2.65 +ELEMENT 38 Sr 0 0 0 87.620 2.02 +ELEMENT 39 Y 0 0 0 88.806 1.61 +ELEMENT 40 Zr 0 0 0 91.220 1.42 +ELEMENT 41 Nb 0 0 0 92.906 1.33 +ELEMENT 42 Mo 0 0 0 95.940 1.75 +ELEMENT 43 Tc 0 0 0 98.910 1.80 +ELEMENT 44 Ru 0 0 0 101.070 1.20 +ELEMENT 45 Rh 0 0 0 102.906 1.22 +ELEMENT 46 Pd 0 0 0 106.400 1.44 +ELEMENT 47 Ag 0 0 0 107.868 1.55 +ELEMENT 48 Cd 0 0 0 112.400 1.75 +ELEMENT 49 In 0 0 0 114.820 1.46 +ELEMENT 50 Sn 0 0 0 118.690 1.67 +ELEMENT 51 Sb 0 0 0 121.750 1.12 +ELEMENT 52 Te 0 0 0 127.600 1.26 +ELEMENT 53 I 1 7 1 126.905 2.15 +ELEMENT 54 Xe 0 0 0 131.300 2.10 +ELEMENT 55 Cs 0 0 0 132.905 3.01 +ELEMENT 56 Ba 0 0 0 137.340 2.41 +ELEMENT 57 La 0 0 0 138.905 1.83 +ELEMENT 58 Ce 0 0 0 140.120 1.86 +ELEMENT 59 Pr 0 0 0 140.908 1.62 +ELEMENT 60 Nd 0 0 0 144.240 1.79 +ELEMENT 61 Pm 0 0 0 145.000 1.76 +ELEMENT 62 Sm 0 0 0 150.400 1.74 +ELEMENT 63 Eu 0 0 0 151.960 1.96 +ELEMENT 64 Gd 0 0 0 157.250 1.69 +ELEMENT 65 Tb 0 0 0 158.925 1.66 +ELEMENT 66 Dy 0 0 0 162.500 1.63 +ELEMENT 67 Ho 0 0 0 164.930 1.61 +ELEMENT 68 Er 0 0 0 167.260 1.59 +ELEMENT 69 Tm 0 0 0 168.934 1.57 +ELEMENT 70 Yb 0 0 0 173.040 1.54 +ELEMENT 71 Lu 0 0 0 174.970 1.53 +ELEMENT 72 Hf 0 0 0 178.490 1.40 +ELEMENT 73 Ta 0 0 0 180.850 1.22 +ELEMENT 74 W 0 0 0 183.850 1.26 +ELEMENT 75 Re 0 0 0 186.200 1.30 +ELEMENT 76 Os 0 0 0 190.200 1.58 +ELEMENT 77 Ir 0 0 0 192.220 1.22 +ELEMENT 78 Pt 0 0 0 195.090 1.55 +ELEMENT 79 Au 0 0 0 196.967 1.45 +ELEMENT 80 Hg 0 0 0 200.590 1.98 +ELEMENT 81 Tl 0 0 0 204.370 1.71 +ELEMENT 82 Pb 0 0 0 207.200 2.16 +ELEMENT 83 Bi 0 0 0 208.981 1.73 +ELEMENT 84 Po 0 0 0 209.000 1.21 +ELEMENT 85 At 0 0 0 210.000 1.12 +ELEMENT 86 Rn 0 0 0 222.000 2.30 +ELEMENT 87 Fr 0 0 0 223.000 3.24 +ELEMENT 88 Ra 0 0 0 226.000 2.57 +ELEMENT 89 Ac 0 0 0 227.000 2.12 +ELEMENT 90 Th 0 0 0 232.038 1.84 +ELEMENT 91 Pa 0 0 0 231.036 1.60 +ELEMENT 92 U 0 0 0 238.029 1.75 +ELEMENT 93 Np 0 0 0 237.048 1.71 +ELEMENT 94 Pu 0 0 0 244.000 1.67 +ELEMENT 95 Am 0 0 0 243.000 1.66 +ELEMENT 96 Cm 0 0 0 248.000 1.65 +ELEMENT 97 Bk 0 0 0 247.000 1.64 +ELEMENT 98 Cf 0 0 0 251.000 1.63 +ELEMENT 99 Es 0 0 0 254.000 1.62 +ELEMENT 100 Fm 0 0 0 257.000 1.61 +ELEMENT 101 Md 0 0 0 256.000 1.60 +ELEMENT 102 No 0 0 0 254.000 1.59 +ELEMENT 103 Lr 0 0 0 257.000 1.58 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/cnx.rtf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/cnx.rtf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| b'@@ -0,0 +1,157 @@\n+*>>>>>>>>> Combined Residue Topology File for Proteins <<<<<<<<<\n+*>>>>>>>>>>>>>>>>>>>> and Nucleic Acids <<<<<<<<<<<<<<<<<<<<<<<<\n+*>>>>>>>>>>>>>>>>> Using All Hydrogens (ALLH) <<<<<<<<<<<<<<<<<<\n+*>>>>>>>>>>>>>>>>>>>>> January 1996 <<<<<<<<<<<<<<<<<<<<<<<<<<<<\n+*>>>>>>> Direct comments to Alexander D. MacKerell Jr. <<<<<<<<<\n+*>>>>>> 410-706-7442 or email: alex,mmiris.ab.umd.edu <<<<<<<<<\n+* These files are a beta release; additional parameter development\n+* and testing may lead to alteration of the contents.\n+*\n+* $Id: //depot/dev/client3/rdock/2013.1/data/cnx.rtf#2 $\n+*\n+* 30 Apr 1999 (D Morley, RiboTargets)\n+* Modified for RiboDock:\n+* Added hybridisation state tags to comment field\n+* Removed all but the MASS records (added element name)\n+*\n+ 22 1\n+!MASS 1 H 1.00800 H ! polar H (RBT::SP3)\n+!MASS 2 HC 1.00800 H ! N-ter H (RBT::SP3)\n+!MASS 3 HA 1.00800 H ! nonpolar H (RBT::SP3)\n+MASS 4 HT 1.00800 H ! TIPS3P WATER HYDROGEN (RBT::SP3)\n+MASS 5 HP 1.00800 H ! aromatic H (RBT::SP3)\n+MASS 6 HB 1.00800 H ! backbone H (RBT::SP3)\n+MASS 7 HR1 1.00800 H ! his he1, (+) his HG,HD2 (RBT::SP3)\n+MASS 8 HR2 1.00800 H ! (+) his HE1 (RBT::SP3)\n+MASS 9 HR3 1.00800 H ! neutral his HG, HD2 (RBT::SP3)\n+MASS 10 HS 1.00800 H ! thiol hydrogen (RBT::SP3)\n+MASS 11 HA1 1.00800 H ! for alkene; RHC=CR (RBT::SP3)\n+MASS 12 HA2 1.00800 H ! for alkene; H2C=CR (RBT::SP3)\n+!MASS 20 C 12.01100 C ! polar C (RBT::SP3)\n+MASS 21 CA 12.01100 C ! aromatic C (RBT::SP2)\n+MASS 22 CT1 12.01100 C ! aliphatic sp3 C for CH (RBT::SP3)\n+MASS 23 CT2 12.01100 C ! aliphatic sp3 C for CH2 (RBT::SP3)\n+MASS 24 CT3 12.01100 C ! aliphatic sp3 C for CH3 (RBT::SP3)\n+MASS 25 CPH1 12.01100 C ! his CG and CD2 carbons (RBT::SP2)\n+MASS 26 CPH2 12.01100 C ! his CE1 carbon (RBT::SP2)\n+MASS 27 CPT 12.01100 C ! trp C between rings (RBT::SP2)\n+!MASS 28 CY 12.01100 C ! TRP C in pyrrole ring (RBT::SP2)\n+MASS 29 CP1 12.01100 C ! tetrahedral C (proline CA) (RBT::SP3)\n+MASS 30 CP2 12.01100 C ! tetrahedral C (proline CB/CG) (RBT::SP3)\n+MASS 31 CP3 12.01100 C ! tetrahedral C (proline CD) (RBT::SP3)\n+MASS 32 CC 12.01100 C ! carbonyl C for sidechains asn,asp,gln,glu (RBT::SP2)\n+MASS 33 CD 12.01100 C ! carbonyl C for none amides, asp,glu,cter (RBT::SP2)\n+MASS 34 CPA 12.01100 C ! heme alpha-C\n+MASS 35 CPB 12.01100 C ! heme beta-C\n+MASS 36 CPM 12.01100 C ! heme meso-C\n+MASS 37 CM 12.01100 C ! heme CO carbon (RBT::SP2)\n+MASS 38 CS 12.01100 C ! thiolate carbon\n+MASS 39 CE1 12.01100 C ! for alkene; RHC=CR\n+MASS 40 CE2 12.01100 C ! for alkene; H2C=CR\n+!MASS 50 N 14.00700 N ! proline N (RBT::SP3)\n+MASS 51 NR1 14.00700 N ! neutral his protonated ring nitrogen (RBT::TRI)\n+MASS 52 NR2 14.00700 N ! neutral his unprotonated ring nitrogen (RBT::SP2)\n+MASS 53 NR3 14.00700 N ! charged his ring nitrogen (RBT::TRI)\n+!MASS 54 NH1 14.00700 N ! peptide nitrogen (RBT::TRI)\n+!MASS 55 NH2 14.00700 N ! amide nitrogen (RBT::TRI)\n+!MASS 56 NH3 14.00700 N ! ammonium nitrogen (RBT::SP3)\n+!MASS 57 NC2 14.00700 N ! guanidinium nitroogen (RBT::TRI)\n+MASS 58 NY 14.00700 N ! TRP N in pyrrole ring (RBT::TRI)\n+MASS 59 NP 14.00700 N ! Proline ring NH2+ (N-terminal) (RBT::SP3)\n+MASS 60 NPH 14.00700 N ! heme pyrrole N (RBT::TRI)\n+!MASS 70 O 15.99900 O ! carbonyl oxygen (RBT::SP2)\n+MASS 71 OB 15.99900 O ! carbonyl oxygen in acetic acid (RBT::SP2)\n+!MASS 72 OC 15.99900 O ! carboxylate oxygen (RBT::SP2)\n+!MASS 73 OH1 15.99900 O ! hydroxyl oxygen (RBT::SP3)\n+MASS 74 OS 15.99940 O ! ester oxygen (RBT::SP3)\n+MASS 75 OT 15.99940 O ! TIPS3P WATER OXYGEN (RBT::SP3)\n+MASS 76 OM 15.99900 O ! heme CO/O2 oxygen (RBT::SP2)\n+MASS 81 S 32.06000 S ! sulphur (RBT::SP3)\n+!MASS 82 SM 32.06000 S ! sulfur C-S-S-C type (RBT::SP3)'..b'39 CN3A 12.011000 C ! NAD+ aromatic carbon (RBT::SP2)\n+MASS 140 CN3B 12.011000 C ! NAD+ aromatic carbon (RBT::SP2)\n+MASS 141 CN3C 12.011000 C ! NADH aromatic carbon (RBT::SP2)\n+MASS 142 CN3D 12.011000 C ! Nucleic acid aromatic carbon for 5MC (RBT::SP2)\n+MASS 143 CN1A 12.011000 C ! NAD+/NADH amide carbonyl carbon (RBT::SP2)\n+MASS 150 NN1 14.007000 N ! Nucleic acid amide nitrogen (RBT::TRI)\n+MASS 151 NN2 14.007000 N ! Nucleic acid protonated ring nitrogen (RBT::TRI)\n+MASS 152 NN2U 14.007000 N ! Nucleic acid protonated ring nitrogen, ura N3 (RBT::TRI)\n+MASS 153 NN2G 14.007000 N ! Nucleic acid protonated ring nitrogen, gua N1 (RBT::TRI)\n+MASS 154 NN3 14.007000 N ! Nucleic acid unprotonated ring nitrogen (RBT::SP2)\n+MASS 155 NN4 14.007000 N ! Nucleic acid purine N7 (RBT::SP2)\n+MASS 156 NN5 14.007000 N ! Nucleic acid sp2 amine nitrogen (RBT::TRI)\n+MASS 157 NN3A 14.007000 N ! Nucleic acid unprotonated ring nitrogen, ade N1 and N3 (RBT::SP2)\n+MASS 158 NN3I 14.007000 N ! Nucleic acid unprotonated ring nitrogen, inosine N3 (RBT::SP2)\n+!MASS 164 OT 15.999400 ! TIPS3P WATER OXYGEN\n+MASS 165 ON1 15.999400 O ! Nucleic acid carbonyl oxygen (RBT::SP2)\n+MASS 166 ON1C 15.999400 O ! Nucleic acid carbonyl oxygen, cyt O2 (RBT::SP2)\n+MASS 167 ON2 15.999400 O ! Nucleic acid phosphate ester oxygen (RBT::SP3)\n+MASS 168 ON3 15.999400 O ! Nucleic acid =O in phosphate (RBT::SP2)\n+MASS 169 ON4 15.999400 O ! Nucleic acid phosphate hydroxyl oxygen (RBT::SP3)\n+MASS 170 ON5 15.999400 O ! Nucleic acid ribose hydroxyl oxygen (RBT::SP3)\n+MASS 171 ON6 15.999400 O ! Nucleic acid ribose ring oxygen (RBT::SP3)\n+MASS 172 ON2b 15.999400 O ! Nucleic acid phosphate ester oxygen, tyr-phosphate (RBT::SP3)\n+MASS 182 P 30.974000 P ! phosphorus (RBT::SP2)\n+MASS 183 P2 30.974000 P ! pyrophosphate phosphorus\n+MASS 192 SOD 22.989770 Na ! Sodium Ion\n+MASS 193 MG 24.305000 Mg ! Magnesium Ion\n+\n+* 1 Nov 2002 (DM) Dummy atom type\n+MASS 666 DUM 0.00000 DU ! Dummy atom\n+!MASS 199 DUM 0.001 ! dummy atom\n+\n+* 9 Dec 2002 (SJ) CNX atom types\n+* types with the same name but not necessarily with the same functionality\n+MASS 701 H 1.00800 H ! polar H (RBT::SP3) \n+MASS 702 HC 1.00800 H ! charged polar H ie in ARG,LYS (RBT::SP3) \n+MASS 703 HA 1.00800 H ! apolar H (RBT::SP3) \n+MASS 704 C 12.01100 C ! amide C (RBT::SP2) \n+MASS 705 CH1E 12.01100 C ! Alpha-carbons with one hydrogen (RBT::SP3)\n+MASS 706 CH2E 12.01100 C ! Carbon with two hydrogens (RBT::SP3)\n+MASS 707 CH3E 12.01100 C ! Carbon with three hydrogens (RBT::SP3)\n+MASS 708 CH2G 12.01100 C ! GLY alpha carbon (RBT::SP3)\n+MASS 709 CH2P 12.01100 C ! Gamma and delta carbons in prolin (RBT::SP3)\n+MASS 710 C5W 12.01100 C ! TRP gamma carbon in pyrrole ring (RBT::SP2) \n+MASS 711 CW 12.01100 C ! TRP CD2 and CE2 at the fuse of the rings (RBT::SP2) \n+MASS 712 CR1E 12.01100 C ! PHE aromatic deltas epss and zeta (RBT::SP2)\n+MASS 713 C5 12.01100 C ! HIS gamma carbon (RBT::SP2)\n+MASS 714 CRH 12.01100 C ! HIS doubly protonated CE1 (RBT::SP2) \n+MASS 715 CR1H 12.01100 C ! HIS delta CD2 (RBT::SP2)\n+MASS 716 CRHH 12.01100 C ! HIS epsilon CE1 (RBT::SP2) \n+MASS 717 CF 12.01100 C ! PHE gamma carbon (RBT::SP2)\n+MASS 718 CY 12.01100 C ! TYR CG (RBT::SP2)\n+MASS 719 CY2 12.01100 C ! TYR CZ (RBT::SP2)\n+MASS 720 N 14.00700 N ! PRO N (RBT::TRI)\n+MASS 721 NR 14.00700 N ! HIS non-protonated ND1 (RBT::SP2)\n+MASS 722 NH1 14.00700 N ! amide N (RBT::TRI) \n+MASS 723 NH2 14.00700 N ! ammonium N (RBT::SP3)\n+MASS 724 NH3 14.00700 N ! charged N (RBT::SP3)\n+MASS 725 NC2 14.00700 N ! guanidinium charged N (RBT::TRI)\n+MASS 726 O 15.99900 O ! carbonyl oxygen (RBT::SP2)\n+MASS 727 OC 15.99900 O ! carboxylate oxygen (RBT::SP2)\n+MASS 728 OH1 15.99900 O ! hydroxyl oxygen (RBT::SP3)\n+MASS 729 SH1E 32.06000 S ! CYS SG (RBT::SP3) \n+MASS 730 SM 32.06000 S ! MET SD (RBT::SP3) \n' |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/filters/gpfilter295.filter --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/filters/gpfilter295.filter Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,15 @@ ++ * log - + SCORE.INTRA.VDW SCORE.INTRA.VDW.0 0.9913 + exp * SCORE.INTER.AROM.narom + * exp SCORE.INTER.POLAR.nhbd + LIG_POS_CHG +- * 684 + if SCORE.INTER.REPUL.nhba + LIG_NEG_CHG + / SCORE.INTER.VDW.nrep + SITE_PERC_AROMATOMS + if + - SCORE.INTER.POLAR.nhbd + + SCORE.INTRA.REPUL SCORE.INTRA.REPUL.0 + LIG_TOT_CHG + SITE_NLIPOC + - exp SITE_NEG_CHG + log LIG_NHBD |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/masses.rtf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/masses.rtf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| b'@@ -0,0 +1,180 @@\n+* ...\n+* ...\n+* Copyright (c) 1986, 1987, 1988, 1989, 1990, 1991, 1992\n+* Molecular Simulations Incorporated\n+* Confidential and Proprietary: All Rights Reserved\n+* ...\n+* ....\n+* TEMPLATE FOR CREATING CHARMm RTF file \n+* ....\n+* (%_m) replaced by first 4 characters of molecule name\n+* in QUANTA (if used)\n+* ..\n+* Build RTF for %m\n+* ...\n+* sorted alphabetically; metals follow organics\n+* Atom type numbers 201-229 are reserved for special QUANTA display atom types.\n+* Last current active number is 234.\n+*\n+ 22 0\n+MASS 7 B 10.81 B ! Boron\n+MASS 14 C 12.01100 C ! Carbonyl or Guanidinium carbon (RBT::SP2)\n+MASS 190 C3 12.01100 C ! Carbonyl carbon in 3-membered aliphatic ring (RBT::SP2)\n+MASS 192 C4 12.01100 C ! Carbonyl carbons in 4-membered aliphatic ring (RBT::SP2)\n+MASS 21 C5R 12.01100 C ! Aromatic carbon in a five membered ring (RBT::SP2)\n+MASS 23 C5RE 13.01900 C ! Extended aromatic carbon in five membered ring (RBT::SP2)\n+MASS 28 C5RP 12.01100 C ! for Aryl-Aryl bond between C5R rings (RBT::SP2)\n+MASS 189 C5RQ 12.01100 C ! for second Ar-Ar bond between C5RP rings (ortho) (RBT::SP2)\n+MASS 22 C6R 12.01100 C ! Aromatic carbon in a six membered ring (RBT::SP2)\n+MASS 24 C6RE 13.01900 C ! Extended aromatic carbon in six membered ring (RBT::SP2)\n+MASS 29 C6RP 12.01100 C ! for Aryl-Aryl bond between C6R rings (RBT::SP2)\n+MASS 194 C6RQ 12.01100 C ! Carbon of C6RP type ortho to C6RP pair (RBT::SP2)\n+MASS 230 CF1 12.01100 C ! Carbon with one Fluorine (RBT::SP3)\n+MASS 231 CF2 12.01100 C ! Carbon with two Fluorines (RBT::SP3)\n+MASS 232 CF3 12.01100 C ! Carbons with three Fluorines (RBT::SP3)\n+MASS 11 CH1E 13.01900 C ! Extended atom carbon with one hydrogen (RBT::SP3)\n+MASS 12 CH2E 14.02700 C ! Extended atom carbon with two hydrogens (RBT::SP3)\n+MASS 13 CH3E 15.03500 C ! Extended atom carbon with three hydrogens (RBT::SP3)\n+MASS 15 CM 12.01100 C ! Carbonmonoxide, or other triply bonded, carbon (RBT::SP)\n+MASS 199 CP3 12.01100 C ! Carbon on nitrogen in proline ring (RBT::SP3)\n+MASS 197 CPH1 12.01100 C ! CG and CD2 carbons in histidine ring (RBT::SP2)\n+MASS 198 CPH2 12.01100 C ! CE1 carbon in histidine ring (RBT::SP2)\n+MASS 195 CQ66 12.01100 C ! Third adjacent pair of CR66 types in fused rings (RBT::SP2)\n+MASS 25 CR55 12.01100 C ! Aromatic carbon-merged five membered rings (RBT::SP2)\n+MASS 26 CR56 12.01100 C ! Aromatic carbon-merged five/six membered rings (RBT::SP2)\n+MASS 27 CR66 12.01100 C ! Aromatic carbon-merged six membered rings (RBT::SP2)\n+MASS 196 CS66 12.01100 C ! Second adjacent pair of CR66 types in fused rings (RBT::SP2)\n+MASS 10 CT 12.01100 C ! Aliphatic carbon (tetrahedral) (RBT::SP3)\n+MASS 191 CT3 12.01100 C ! in 3-membered aliphatic ring, usually tetrahedral (RBT::SP3)\n+MASS 193 CT4 12.01100 C ! in 4-membered aliphatic ring, usually tetrahedral (RBT::SP3)\n+MASS 16 CUA1 12.01100 C ! Carbon in double bond, first pair (RBT::SP2)\n+MASS 17 CUA2 12.01100 C ! Carbon in double bond, second conjugated pair (RBT::SP2) \n+MASS 20 CUA3 12.01100 C ! Carbon in double bond, third conjugated pair (RBT::SP2)\n+MASS 18 CUY1 12.01100 C ! Carbon in triple bond, first pair (RBT::SP)\n+MASS 19 CUY2 12.01100 C ! Carbon in triple bond, second conjugated pair (RBT::SP)\n+MASS 1 H 1.00800 H ! Hydrogen bonding hydrogen (neutral group) (RBT::SP3)\n+MASS 3 HA 1.00800 H ! Aliphatic or aromatic hydrogen (RBT::SP3)\n+MASS 2 HC 1.00800 H ! Hydrogen bonding hydrogen (charged group) (RBT::SP3)\n+MASS 9 HMU 1.00800 H ! Mu-bonded hydrogen for metals and boron-hydride (RBT::SP3)\n+MASS 8 HO 1.00800 H ! Hydrogen on an alcohol oxygen (RBT::SP3)\n+MASS 4 HT 1.00800 H ! TIPS3P water model hydrogen (RBT::SP3)\n+MASS 31 N 14.00670 N ! Nitrogen; planar-valence of 3, i.e. nitrile, etc. (RBT::TRI)'..b'ous in aromatic 6-membered ring (RBT::SP3)\n+MASS 61 PO3 30.9738 P ! Phosphorous bonded to three oxygens (RBT::SP2)\n+MASS 62 PO4 30.9738 P ! Phosphorous bonded to four oxygens (RBT::SP2)\n+MASS 60 PT 30.9738 P ! Phosphorous, general; usually tetrahedral (RBT::SP3)\n+MASS 63 PUA1 30.9738 P ! Phosphorous double bond \n+MASS 233 PUY1 30.9738 P ! Triple bonded phosphorus\n+MASS 72 S5R 32.0600 S ! Sulphur in a five membered aromatic ring (RBT::SP3)\n+MASS 73 S6R 32.0600 S ! Sulphur in a six membered aromatic ring (RBT::SP3)\n+MASS 74 SE 32.060 S ! Thioether sulphur (RBT::SP3)\n+MASS 71 SH1E 33.06800 S ! Extended atom sulphur with one hydrogen (RBT::SP3)\n+MASS 75 SK 32.060 S ! Thioketone sulphur (RBT::SP2)\n+MASS 76 SO1 32.0600 S ! Sulphur bonded to one oxygen (RBT::SP3)\n+MASS 77 SO2 32.0600 S ! Sulphur bonded to two oxygens (RBT::SP3)\n+MASS 78 SO3 32.0600 S ! Sulphur bonded to three oxygens (RBT::SP2)\n+MASS 79 SO4 32.0600 S ! Sulphur bonded to four oxygens (RBT::SP2)\n+MASS 70 ST 32.06000 S ! Sulphur, general; usually tetrahedral (RBT::SP3)\n+MASS 94 XBR 79.904 Br ! Bromine\n+MASS 93 XCL 35.45300 Cl ! Chlorine\n+MASS 92 XF 18.99840 F ! Fluorine\n+MASS 95 XI 126.9045 I ! Iodine\n+MASS 91 MAL 26.9815 Al ! ALuminum\n+MASS 6 MBE 9.01218 Be ! Beryllium\n+MASS 84 MCA 40.080 Ca ! Calcium \n+MASS 83 MK 39.098 K ! Potassium\n+MASS 80 MLI 6.941 Li ! Lithium\n+MASS 82 MMG 24.305 Mg ! Magnesium\n+MASS 81 MNA 22.9898 Na ! Sodium\n+MASS 90 MSI 28.0855 Si ! Silicon\n+MASS 177 MSIU 28.08550 Si ! Silicon when as double bond\n+MASS\t86 MFE 55.85 Fe ! Iron \n+MASS 87 MZN 65.3800 Zn ! Zinc (Added DM 30/7/2001)\n+\n+* 4 Jan 1999 (DM) Added old types from\n+* /darius/dsk1/progs/insightII/insight97/data/xplor/toppar/topallhdg.pro\n+* just to keep rbscore happy. The numeric force field types are ficticious\n+* and will not be recognised by Charmm\n+MASS 301 CX 12.011 C ! (RBT::SP2)\n+MASS 302 CW 12.011 C ! (RBT::SP2)\n+MASS 303 CN 12.011 C ! (RBT::SP2)\n+MASS 304 CA 12.011 C ! (RBT::SP2)\n+MASS 305 CB 12.011 C ! (RBT::SP2)\n+MASS 306 CC 12.011 C ! (RBT::SP2)\n+MASS 307 CV 12.011 C ! (RBT::SP2)\n+MASS 308 CR 12.011 C ! (RBT::SP2)\n+MASS 309 CP 12.011 C ! Proline carbon CG,CD (RBT::SP3)\n+MASS 310 NA 14.007 N ! (RBT::TRI)\n+MASS 311 NB 14.007 N ! (RBT::TRI)\n+MASS 312 NH1 14.007 N ! (RBT::TRI)\n+MASS 313 NH2 14.007 N ! (RBT::TRI)\n+MASS 314 NH3 14.007 N ! (RBT::SP3)\n+MASS 315 OH 15.999 O ! (RBT::SP3)\n+MASS 316 S 32.060 S ! (RBT::SP3)\n+\n+* 4 Jan 1999 (DM) Added old types from\n+* /darius/dsk1/progs/insightII/insight97/data/xplor/toppar/topallhdg.dna\n+* just to keep rbscore happy. The numeric force field types are ficticious\n+* and will not be recognised by Charmm\n+MASS 400 H2 1.00800 H ! (RBT::SP3)\n+MASS 401 CH 12.01100 C ! (RBT::SP3)\n+MASS 402 C2 12.01100 C ! (RBT::SP3)\n+MASS 403 CE 12.01100 C ! (RBT::SP2)\n+MASS 404 CF 12.01100 C ! (RBT::SP2)\n+MASS 405 CS 12.01100 C ! (RBT::SP2)\n+MASS 406 N2 14.00670 N ! (RBT::TRI) Corrected DM 23/8/1999\n+MASS 407 NS 14.00670 N ! (RBT::TRI)\n+MASS 408 NH2E 16.02270 N ! (RBT::SP3)\n+MASS 409 O2 15.99940 O ! (RBT::SP3)\n+MASS 411 SD 22.98980 Na !\n+MASS 412 P 30.97400 P ! (RBT::SP3)\n+MASS 413 BR 79.90400 Br !\n+MASS 414 MG 24.30500 Mg !\n+\n+* 8 Jun 1999 (DM) Added types to keep wtTARrbt158.psf happy\n+MASS 450 HE 1.00800 H ! (RBT::SP3)\n+\n+* 18 Jan 2001 (DM) Dummy atom type\n+MASS 666 DUM 0.00000 DU ! Dummy atom\n+\n+* Charmm 27 additions \n+MASS 5 H 1.00800 H ! Nonpolar H prom charmm27 all-atom FF (RBT::SP3)\n+MASS 54 HG 1.00800 H ! Nonpolar H prom charmm27 all-atom FF (RBT::SP3)\n+MASS 58 NE 14.00670 N ! charmm27 N\n+\n+RESI XXXX 0.0 \n+\n+END\n' |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFBr.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFBr.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFC0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFC0.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFC3.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFC3.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 2.9751 + 1.600 3.0427 + 1.800 3.0624 + 2.000 2.9183 + 2.200 2.7315 + 2.400 2.7496 + 2.600 2.7860 + 2.800 2.7122 + 3.000 2.4030 + 3.200 1.8580 + 3.400 1.0609 + 3.600 0.3909 + 3.800 0.0756 + 4.000 -0.0327 + 4.200 -0.1472 + 4.400 -0.1606 + 4.600 -0.1878 + 4.800 -0.2021 + 5.000 -0.2288 + 5.200 -0.2070 + 5.400 -0.1639 + 5.600 -0.1349 + 5.800 -0.1012 + 6.000 -0.0779 + 6.200 -0.0772 + 6.400 -0.0651 + 6.600 -0.0609 + 6.800 -0.0416 + 7.000 -0.0330 + 7.200 -0.0197 + 7.400 -0.0075 + 7.600 -0.0046 + 7.800 -0.0049 + 8.000 -0.0095 + 8.200 -0.0239 + 8.400 -0.0341 + 8.600 -0.0414 + 8.800 -0.0372 + 9.000 -0.0349 + 9.200 -0.0260 + 9.400 -0.0115 + 9.600 0.0025 + 9.800 0.0151 +10.000 0.0176 +10.200 0.0033 +10.400 -0.0083 +10.600 -0.0051 +10.800 0.0073 +11.000 0.0192 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFCF.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFCF.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.8892 + 1.400 2.8387 + 1.600 2.8842 + 1.800 2.9750 + 2.000 3.0500 + 2.200 3.0468 + 2.400 2.9158 + 2.600 2.7876 + 2.800 2.4875 + 3.000 2.0639 + 3.200 1.5614 + 3.400 0.9736 + 3.600 0.4618 + 3.800 0.0978 + 4.000 -0.1141 + 4.200 -0.2198 + 4.400 -0.2521 + 4.600 -0.2238 + 4.800 -0.2099 + 5.000 -0.1942 + 5.200 -0.1773 + 5.400 -0.1562 + 5.600 -0.1305 + 5.800 -0.0982 + 6.000 -0.0731 + 6.200 -0.0441 + 6.400 -0.0246 + 6.600 -0.0001 + 6.800 0.0072 + 7.000 0.0100 + 7.200 0.0043 + 7.400 0.0015 + 7.600 -0.0004 + 7.800 0.0004 + 8.000 0.0057 + 8.200 0.0163 + 8.400 0.0142 + 8.600 0.0117 + 8.800 -0.0030 + 9.000 -0.0098 + 9.200 -0.0109 + 9.400 -0.0069 + 9.600 0.0002 + 9.800 -0.0036 +10.000 -0.0094 +10.200 -0.0103 +10.400 -0.0129 +10.600 -0.0109 +10.800 -0.0039 +11.000 0.0028 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFCL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFCL.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFCN.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFCN.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 2.9759 + 2.200 3.0062 + 2.400 3.0600 + 2.600 3.0569 + 2.800 2.8636 + 3.000 2.4041 + 3.200 1.7135 + 3.400 0.9495 + 3.600 0.2996 + 3.800 -0.0990 + 4.000 -0.3110 + 4.200 -0.3756 + 4.400 -0.3881 + 4.600 -0.3713 + 4.800 -0.3425 + 5.000 -0.3062 + 5.200 -0.2729 + 5.400 -0.2267 + 5.600 -0.1637 + 5.800 -0.1042 + 6.000 -0.0535 + 6.200 0.0012 + 6.400 0.0345 + 6.600 0.0550 + 6.800 0.0638 + 7.000 0.0780 + 7.200 0.0722 + 7.400 0.0484 + 7.600 0.0430 + 7.800 0.0355 + 8.000 0.0254 + 8.200 0.0274 + 8.400 0.0156 + 8.600 -0.0024 + 8.800 -0.0300 + 9.000 -0.0353 + 9.200 -0.0272 + 9.400 -0.0213 + 9.600 -0.0079 + 9.800 -0.0060 +10.000 -0.0198 +10.200 -0.0216 +10.400 -0.0157 +10.600 -0.0072 +10.800 -0.0014 +11.000 0.0003 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFCO.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFCO.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 3.0000 + 2.200 2.9477 + 2.400 3.0489 + 2.600 3.1386 + 2.800 2.9948 + 3.000 2.5896 + 3.200 1.9698 + 3.400 1.2578 + 3.600 0.6034 + 3.800 0.1851 + 4.000 0.0142 + 4.200 -0.1393 + 4.400 -0.1746 + 4.600 -0.1267 + 4.800 -0.1078 + 5.000 -0.1185 + 5.200 -0.1192 + 5.400 -0.1058 + 5.600 -0.0694 + 5.800 -0.0160 + 6.000 0.0040 + 6.200 -0.0109 + 6.400 -0.0313 + 6.600 -0.0373 + 6.800 -0.0372 + 7.000 -0.0348 + 7.200 -0.0064 + 7.400 -0.0008 + 7.600 -0.0082 + 7.800 -0.0254 + 8.000 -0.0398 + 8.200 -0.0442 + 8.400 -0.0315 + 8.600 -0.0022 + 8.800 0.0194 + 9.000 0.0174 + 9.200 0.0073 + 9.400 -0.0082 + 9.600 -0.0160 + 9.800 -0.0060 +10.000 0.0023 +10.200 -0.0038 +10.400 -0.0172 +10.600 -0.0265 +10.800 -0.0288 +11.000 -0.0227 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFCP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFCP.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.6921 + 1.400 2.8554 + 1.600 3.0319 + 1.800 2.9750 + 2.000 2.9156 + 2.200 2.8841 + 2.400 3.0933 + 2.600 3.1745 + 2.800 3.0751 + 3.000 2.6959 + 3.200 2.0407 + 3.400 1.2542 + 3.600 0.6585 + 3.800 0.4014 + 4.000 0.1713 + 4.200 0.0180 + 4.400 -0.0270 + 4.600 -0.0518 + 4.800 -0.0587 + 5.000 -0.0511 + 5.200 -0.0559 + 5.400 -0.0642 + 5.600 -0.0728 + 5.800 -0.0739 + 6.000 -0.0579 + 6.200 -0.0381 + 6.400 -0.0286 + 6.600 -0.0175 + 6.800 0.0014 + 7.000 0.0137 + 7.200 0.0262 + 7.400 0.0329 + 7.600 0.0253 + 7.800 0.0139 + 8.000 0.0008 + 8.200 -0.0066 + 8.400 -0.0133 + 8.600 -0.0201 + 8.800 -0.0167 + 9.000 -0.0161 + 9.200 -0.0135 + 9.400 -0.0135 + 9.600 -0.0174 + 9.800 -0.0202 +10.000 -0.0238 +10.200 -0.0268 +10.400 -0.0266 +10.600 -0.0290 +10.800 -0.0277 +11.000 -0.0247 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFCW.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFCW.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFF_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFF_.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFFe.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFFe.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFHL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFHL.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFMg.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFMg.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFMn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFMn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFN0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFN0.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFNA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFNA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFNC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFNC.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 2.9848 + 1.800 2.9829 + 2.000 3.0827 + 2.200 3.0577 + 2.400 2.8459 + 2.600 2.4871 + 2.800 2.0032 + 3.000 1.4334 + 3.200 0.9037 + 3.400 0.4674 + 3.600 0.0920 + 3.800 -0.2673 + 4.000 -0.3962 + 4.200 -0.4012 + 4.400 -0.3800 + 4.600 -0.3634 + 4.800 -0.3486 + 5.000 -0.3621 + 5.200 -0.3348 + 5.400 -0.2660 + 5.600 -0.1706 + 5.800 -0.0757 + 6.000 -0.0044 + 6.200 0.0351 + 6.400 0.0550 + 6.600 0.0679 + 6.800 0.0865 + 7.000 0.0953 + 7.200 0.1034 + 7.400 0.1014 + 7.600 0.0582 + 7.800 0.0108 + 8.000 -0.0276 + 8.200 -0.0358 + 8.400 -0.0368 + 8.600 -0.0259 + 8.800 -0.0297 + 9.000 -0.0415 + 9.200 -0.0482 + 9.400 -0.0423 + 9.600 -0.0218 + 9.800 0.0010 +10.000 0.0077 +10.200 0.0109 +10.400 0.0055 +10.600 0.0164 +10.800 0.0288 +11.000 0.0361 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFND.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFND.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 2.9648 + 2.000 3.0880 + 2.200 2.9672 + 2.400 2.9276 + 2.600 2.8800 + 2.800 2.8001 + 3.000 2.3615 + 3.200 1.7292 + 3.400 0.9954 + 3.600 0.3856 + 3.800 -0.1035 + 4.000 -0.0971 + 4.200 -0.0961 + 4.400 -0.0623 + 4.600 -0.1167 + 4.800 -0.0745 + 5.000 -0.1078 + 5.200 -0.1062 + 5.400 -0.1544 + 5.600 -0.1295 + 5.800 -0.1446 + 6.000 -0.1592 + 6.200 -0.1685 + 6.400 -0.1308 + 6.600 -0.0640 + 6.800 -0.0118 + 7.000 -0.0094 + 7.200 -0.0293 + 7.400 -0.0674 + 7.600 -0.0468 + 7.800 -0.0277 + 8.000 -0.0246 + 8.200 -0.0469 + 8.400 -0.0736 + 8.600 -0.0728 + 8.800 -0.0465 + 9.000 -0.0278 + 9.200 -0.0261 + 9.400 -0.0266 + 9.600 -0.0344 + 9.800 -0.0331 +10.000 -0.0387 +10.200 -0.0333 +10.400 -0.0216 +10.600 0.0065 +10.800 0.0348 +11.000 0.0496 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFNP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFNP.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 2.9593 + 1.800 3.1018 + 2.000 3.0226 + 2.200 2.8152 + 2.400 2.7661 + 2.600 2.8123 + 2.800 2.7487 + 3.000 2.4881 + 3.200 1.9849 + 3.400 1.2698 + 3.600 0.3922 + 3.800 -0.0284 + 4.000 -0.1773 + 4.200 -0.2784 + 4.400 -0.3045 + 4.600 -0.2759 + 4.800 -0.2604 + 5.000 -0.2450 + 5.200 -0.2057 + 5.400 -0.1451 + 5.600 -0.1101 + 5.800 -0.0751 + 6.000 -0.0461 + 6.200 -0.0281 + 6.400 -0.0124 + 6.600 -0.0029 + 6.800 0.0093 + 7.000 0.0120 + 7.200 0.0092 + 7.400 0.0079 + 7.600 -0.0082 + 7.800 -0.0137 + 8.000 -0.0049 + 8.200 0.0058 + 8.400 0.0125 + 8.600 0.0041 + 8.800 -0.0112 + 9.000 -0.0108 + 9.200 -0.0129 + 9.400 -0.0097 + 9.600 -0.0088 + 9.800 -0.0200 +10.000 -0.0268 +10.200 -0.0218 +10.400 -0.0053 +10.600 0.0173 +10.800 0.0211 +11.000 0.0208 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFNR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFNR.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 2.9978 + 2.000 2.9682 + 2.200 3.0229 + 2.400 3.0872 + 2.600 3.0349 + 2.800 2.7353 + 3.000 2.1399 + 3.200 1.3340 + 3.400 0.5216 + 3.600 -0.0722 + 3.800 -0.3408 + 4.000 -0.4301 + 4.200 -0.3804 + 4.400 -0.3371 + 4.600 -0.3273 + 4.800 -0.3217 + 5.000 -0.2981 + 5.200 -0.2475 + 5.400 -0.1806 + 5.600 -0.1315 + 5.800 -0.0940 + 6.000 -0.0802 + 6.200 -0.0493 + 6.400 -0.0185 + 6.600 -0.0012 + 6.800 0.0111 + 7.000 0.0047 + 7.200 0.0063 + 7.400 0.0159 + 7.600 0.0209 + 7.800 0.0217 + 8.000 0.0096 + 8.200 -0.0051 + 8.400 -0.0108 + 8.600 -0.0119 + 8.800 -0.0033 + 9.000 -0.0112 + 9.200 -0.0211 + 9.400 -0.0347 + 9.600 -0.0391 + 9.800 -0.0279 +10.000 -0.0174 +10.200 -0.0083 +10.400 0.0009 +10.600 0.0128 +10.800 0.0293 +11.000 0.0398 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFNS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFNS.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 2.9548 + 2.000 3.0722 + 2.200 3.0505 + 2.400 2.9604 + 2.600 2.7473 + 2.800 2.3390 + 3.000 1.7625 + 3.200 1.1645 + 3.400 0.6464 + 3.600 0.3111 + 3.800 -0.0038 + 4.000 -0.0044 + 4.200 -0.0195 + 4.400 -0.0057 + 4.600 -0.0160 + 4.800 -0.0052 + 5.000 -0.0476 + 5.200 -0.1082 + 5.400 -0.1467 + 5.600 -0.1697 + 5.800 -0.1625 + 6.000 -0.1224 + 6.200 -0.0850 + 6.400 -0.0387 + 6.600 -0.0521 + 6.800 -0.0253 + 7.000 0.0040 + 7.200 -0.0106 + 7.400 0.0058 + 7.600 -0.0156 + 7.800 -0.0157 + 8.000 -0.0305 + 8.200 -0.0117 + 8.400 -0.0060 + 8.600 -0.0064 + 8.800 -0.0007 + 9.000 0.0229 + 9.200 0.0349 + 9.400 0.0303 + 9.600 0.0124 + 9.800 -0.0197 +10.000 -0.0309 +10.200 -0.0099 +10.400 -0.0107 +10.600 0.0069 +10.800 0.0077 +11.000 -0.0071 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFOA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFOA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.8965 + 1.400 2.7930 + 1.600 2.7137 + 1.800 2.8638 + 2.000 2.9153 + 2.200 2.9971 + 2.400 2.8632 + 2.600 2.4290 + 2.800 1.9907 + 3.000 1.4173 + 3.200 0.8198 + 3.400 0.2955 + 3.600 -0.1701 + 3.800 -0.2950 + 4.000 -0.3473 + 4.200 -0.2240 + 4.400 -0.1440 + 4.600 -0.1008 + 4.800 -0.0944 + 5.000 -0.0950 + 5.200 -0.0998 + 5.400 -0.0821 + 5.600 -0.0525 + 5.800 -0.0286 + 6.000 -0.0249 + 6.200 -0.0177 + 6.400 -0.0268 + 6.600 -0.0316 + 6.800 -0.0272 + 7.000 -0.0181 + 7.200 -0.0185 + 7.400 -0.0286 + 7.600 -0.0524 + 7.800 -0.0647 + 8.000 -0.0660 + 8.200 -0.0545 + 8.400 -0.0382 + 8.600 -0.0288 + 8.800 -0.0120 + 9.000 -0.0039 + 9.200 0.0060 + 9.400 0.0070 + 9.600 0.0058 + 9.800 0.0176 +10.000 0.0174 +10.200 0.0147 +10.400 0.0202 +10.600 0.0150 +10.800 0.0174 +11.000 0.0129 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFOC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFOC.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFOD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFOD.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFOE.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFOE.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFOR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFOR.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFOS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFOS.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFP_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFP_.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFSA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFSA.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 3.0000 + 2.200 2.9114 + 2.400 3.1369 + 2.600 3.1629 + 2.800 2.9020 + 3.000 2.2820 + 3.200 1.6628 + 3.400 1.0486 + 3.600 0.5646 + 3.800 0.2991 + 4.000 0.2079 + 4.200 -0.1209 + 4.400 -0.2760 + 4.600 -0.3313 + 4.800 -0.2887 + 5.000 -0.3921 + 5.200 -0.3889 + 5.400 -0.3542 + 5.600 -0.2110 + 5.800 -0.1147 + 6.000 -0.0329 + 6.200 0.0782 + 6.400 0.1213 + 6.600 0.1548 + 6.800 0.2236 + 7.000 0.2091 + 7.200 0.1581 + 7.400 0.0354 + 7.600 0.0196 + 7.800 0.0271 + 8.000 0.0247 + 8.200 0.0088 + 8.400 -0.0098 + 8.600 -0.0472 + 8.800 -0.0358 + 9.000 -0.0094 + 9.200 -0.0275 + 9.400 -0.0959 + 9.600 -0.1216 + 9.800 -0.0926 +10.000 0.0056 +10.200 0.0353 +10.400 0.0224 +10.600 0.0094 +10.800 -0.0091 +11.000 0.0018 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFSD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFSD.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 3.0000 + 2.200 3.0000 + 2.400 3.0000 + 2.600 2.9017 + 2.800 3.1510 + 3.000 3.1829 + 3.200 2.8809 + 3.400 2.3774 + 3.600 1.1741 + 3.800 0.6696 + 4.000 0.6651 + 4.200 0.8275 + 4.400 1.2832 + 4.600 1.2277 + 4.800 0.8919 + 5.000 0.3937 + 5.200 0.0075 + 5.400 0.1468 + 5.600 -0.2216 + 5.800 -0.2661 + 6.000 -0.0523 + 6.200 0.0037 + 6.400 0.1336 + 6.600 0.1782 + 6.800 0.0580 + 7.000 -0.1120 + 7.200 -0.3111 + 7.400 -0.3127 + 7.600 -0.1944 + 7.800 -0.0691 + 8.000 0.0237 + 8.200 0.0670 + 8.400 -0.0050 + 8.600 -0.1199 + 8.800 -0.1426 + 9.000 -0.0368 + 9.200 -0.0302 + 9.400 0.0670 + 9.600 0.1345 + 9.800 0.0876 +10.000 0.0460 +10.200 0.1298 +10.400 0.1249 +10.600 0.1080 +10.800 0.0843 +11.000 0.0933 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFV_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFV_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CFZn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CFZn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNBr.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNBr.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNC0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNC0.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNC3.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNC3.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 2.8799 + 1.600 3.3003 + 1.800 2.9571 + 2.000 2.7688 + 2.200 2.4118 + 2.400 1.9356 + 2.600 1.2855 + 2.800 0.8095 + 3.000 0.7397 + 3.200 0.7696 + 3.400 0.4707 + 3.600 0.7267 + 3.800 0.3323 + 4.000 -0.0348 + 4.200 -0.3754 + 4.400 -0.4058 + 4.600 -0.3551 + 4.800 -0.3269 + 5.000 -0.2780 + 5.200 -0.3222 + 5.400 -0.3491 + 5.600 -0.3703 + 5.800 -0.3255 + 6.000 -0.2416 + 6.200 -0.1542 + 6.400 -0.1518 + 6.600 -0.1776 + 6.800 -0.1702 + 7.000 -0.1547 + 7.200 -0.1402 + 7.400 -0.1234 + 7.600 -0.0845 + 7.800 -0.0701 + 8.000 -0.0788 + 8.200 -0.0374 + 8.400 -0.0281 + 8.600 -0.0296 + 8.800 -0.0202 + 9.000 -0.0213 + 9.200 0.0226 + 9.400 0.0425 + 9.600 0.0920 + 9.800 0.0936 +10.000 0.0766 +10.200 0.0793 +10.400 0.1351 +10.600 0.1504 +10.800 0.1507 +11.000 0.0777 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNCF.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNCF.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 2.9388 + 1.800 3.1529 + 2.000 2.9816 + 2.200 2.8443 + 2.400 2.7318 + 2.600 2.5013 + 2.800 2.1941 + 3.000 1.7907 + 3.200 1.2450 + 3.400 0.6488 + 3.600 -0.0124 + 3.800 -0.0971 + 4.000 -0.2124 + 4.200 -0.2228 + 4.400 -0.1745 + 4.600 -0.1700 + 4.800 -0.1510 + 5.000 -0.1286 + 5.200 -0.1754 + 5.400 -0.2256 + 5.600 -0.2627 + 5.800 -0.3127 + 6.000 -0.3121 + 6.200 -0.2851 + 6.400 -0.2645 + 6.600 -0.2128 + 6.800 -0.1238 + 7.000 -0.0225 + 7.200 -0.0173 + 7.400 -0.0539 + 7.600 -0.0691 + 7.800 -0.0715 + 8.000 -0.0472 + 8.200 -0.0361 + 8.400 -0.0520 + 8.600 -0.0707 + 8.800 -0.0781 + 9.000 -0.0370 + 9.200 -0.0128 + 9.400 0.0092 + 9.600 -0.0046 + 9.800 -0.0233 +10.000 -0.0089 +10.200 0.0347 +10.400 0.0669 +10.600 0.0766 +10.800 0.0784 +11.000 0.0862 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNCL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNCL.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNCN.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNCN.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNCO.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNCO.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNCP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNCP.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNCW.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNCW.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNF_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNF_.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNFe.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNFe.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNHL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNHL.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNMg.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNMg.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNMn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNMn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNN0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNN0.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNNA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNNA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNNC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNNC.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 2.9167 + 2.200 3.0889 + 2.400 3.2242 + 2.600 2.9535 + 2.800 2.3104 + 3.000 1.4243 + 3.200 0.5485 + 3.400 -0.0932 + 3.600 -0.3588 + 3.800 -0.3722 + 4.000 -0.5623 + 4.200 -0.6695 + 4.400 -0.6089 + 4.600 -0.5212 + 4.800 -0.4189 + 5.000 -0.3406 + 5.200 -0.3094 + 5.400 -0.3145 + 5.600 -0.2732 + 5.800 -0.2263 + 6.000 -0.1886 + 6.200 -0.1881 + 6.400 -0.1422 + 6.600 -0.0392 + 6.800 0.0535 + 7.000 0.1244 + 7.200 0.1381 + 7.400 0.0655 + 7.600 0.0066 + 7.800 0.0061 + 8.000 0.0621 + 8.200 0.1153 + 8.400 0.1227 + 8.600 0.0956 + 8.800 0.0480 + 9.000 0.0243 + 9.200 0.0622 + 9.400 0.1181 + 9.600 0.1638 + 9.800 0.1856 +10.000 0.1211 +10.200 0.0455 +10.400 0.0271 +10.600 0.0299 +10.800 0.0477 +11.000 0.0253 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNND.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNND.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 3.0000 + 2.200 2.9016 + 2.400 3.1250 + 2.600 3.2284 + 2.800 2.9769 + 3.000 2.1031 + 3.200 1.1928 + 3.400 0.5255 + 3.600 0.1292 + 3.800 0.1402 + 4.000 0.2442 + 4.200 0.1217 + 4.400 0.1285 + 4.600 0.1286 + 4.800 0.2250 + 5.000 -0.0404 + 5.200 -0.3857 + 5.400 -0.6103 + 5.600 -0.6500 + 5.800 -0.4420 + 6.000 -0.3238 + 6.200 -0.2398 + 6.400 -0.1815 + 6.600 -0.2420 + 6.800 -0.3104 + 7.000 -0.3443 + 7.200 -0.2897 + 7.400 -0.2422 + 7.600 -0.1613 + 7.800 -0.0594 + 8.000 -0.0299 + 8.200 -0.0380 + 8.400 -0.0277 + 8.600 0.0079 + 8.800 0.0211 + 9.000 0.0159 + 9.200 0.0362 + 9.400 0.0586 + 9.600 0.0351 + 9.800 -0.0134 +10.000 0.0149 +10.200 0.0950 +10.400 0.0917 +10.600 0.0670 +10.800 0.0771 +11.000 0.0779 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNNP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNNP.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNNR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNNR.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNNS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNNS.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNOA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNOA.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 2.9183 + 1.800 3.2042 + 2.000 2.9323 + 2.200 2.8585 + 2.400 2.7348 + 2.600 2.3118 + 2.800 1.5249 + 3.000 0.5794 + 3.200 -0.2233 + 3.400 -0.6890 + 3.600 -0.9615 + 3.800 -0.6026 + 4.000 -0.5898 + 4.200 -0.5263 + 4.400 -0.4106 + 4.600 -0.2292 + 4.800 -0.0901 + 5.000 -0.0764 + 5.200 -0.2395 + 5.400 -0.4218 + 5.600 -0.3788 + 5.800 -0.3009 + 6.000 -0.1503 + 6.200 -0.0455 + 6.400 -0.0482 + 6.600 -0.0510 + 6.800 -0.0869 + 7.000 -0.0542 + 7.200 -0.0639 + 7.400 -0.1016 + 7.600 -0.1129 + 7.800 -0.1374 + 8.000 -0.0619 + 8.200 0.0358 + 8.400 0.0899 + 8.600 0.1278 + 8.800 0.1024 + 9.000 0.1041 + 9.200 0.0824 + 9.400 0.1027 + 9.600 0.1344 + 9.800 0.1742 +10.000 0.2100 +10.200 0.1648 +10.400 0.0886 +10.600 0.0283 +10.800 0.0107 +11.000 0.0241 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNOC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNOC.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 2.9337 + 1.800 3.1656 + 2.000 2.9446 + 2.200 2.8802 + 2.400 2.7716 + 2.600 2.4637 + 2.800 1.8646 + 3.000 1.0352 + 3.200 0.0778 + 3.400 -0.7393 + 3.600 -1.4098 + 3.800 -1.2529 + 4.000 -1.1043 + 4.200 -0.8547 + 4.400 -0.6157 + 4.600 -0.4564 + 4.800 -0.3464 + 5.000 -0.3059 + 5.200 -0.3714 + 5.400 -0.4702 + 5.600 -0.5410 + 5.800 -0.5248 + 6.000 -0.3727 + 6.200 -0.2217 + 6.400 -0.1139 + 6.600 -0.1066 + 6.800 -0.1208 + 7.000 -0.1543 + 7.200 -0.1276 + 7.400 -0.1195 + 7.600 -0.1165 + 7.800 -0.1104 + 8.000 -0.1047 + 8.200 -0.0685 + 8.400 -0.0386 + 8.600 0.0135 + 8.800 0.0562 + 9.000 0.0998 + 9.200 0.1682 + 9.400 0.2362 + 9.600 0.2758 + 9.800 0.3100 +10.000 0.3273 +10.200 0.3205 +10.400 0.2698 +10.600 0.2427 +10.800 0.2288 +11.000 0.2171 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNOD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNOD.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 2.9393 + 1.600 3.1517 + 1.800 2.9553 + 2.000 2.8853 + 2.200 2.7847 + 2.400 2.4868 + 2.600 1.9841 + 2.800 1.3448 + 3.000 0.6639 + 3.200 0.0305 + 3.400 -0.6110 + 3.600 -0.6406 + 3.800 -0.7873 + 4.000 -0.7764 + 4.200 -0.6561 + 4.400 -0.5366 + 4.600 -0.4675 + 4.800 -0.4095 + 5.000 -0.3636 + 5.200 -0.3223 + 5.400 -0.3199 + 5.600 -0.3214 + 5.800 -0.3004 + 6.000 -0.2964 + 6.200 -0.2655 + 6.400 -0.2192 + 6.600 -0.1961 + 6.800 -0.1821 + 7.000 -0.1543 + 7.200 -0.1233 + 7.400 -0.1178 + 7.600 -0.1302 + 7.800 -0.1205 + 8.000 -0.1348 + 8.200 -0.1115 + 8.400 -0.0735 + 8.600 -0.0165 + 8.800 0.0346 + 9.000 0.0826 + 9.200 0.1159 + 9.400 0.1051 + 9.600 0.0806 + 9.800 0.0861 +10.000 0.0849 +10.200 0.0893 +10.400 0.0964 +10.600 0.1125 +10.800 0.1477 +11.000 0.1740 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNOE.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNOE.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 3.0000 + 2.200 2.8992 + 2.400 3.1060 + 2.600 3.2596 + 2.800 2.9842 + 3.000 2.1853 + 3.200 1.0212 + 3.400 -0.1469 + 3.600 -0.8751 + 3.800 -1.0385 + 4.000 -0.8155 + 4.200 -0.6675 + 4.400 -0.4434 + 4.600 -0.1680 + 4.800 0.0525 + 5.000 0.1707 + 5.200 0.0924 + 5.400 -0.1261 + 5.600 -0.3024 + 5.800 -0.3790 + 6.000 -0.4307 + 6.200 -0.4549 + 6.400 -0.4699 + 6.600 -0.4444 + 6.800 -0.3595 + 7.000 -0.2376 + 7.200 -0.1781 + 7.400 -0.1331 + 7.600 -0.1220 + 7.800 -0.1491 + 8.000 -0.1328 + 8.200 -0.0847 + 8.400 0.0097 + 8.600 0.0776 + 8.800 0.0999 + 9.000 0.1122 + 9.200 0.0722 + 9.400 0.0434 + 9.600 0.0445 + 9.800 0.0799 +10.000 0.1106 +10.200 0.0981 +10.400 0.0788 +10.600 0.0963 +10.800 0.1030 +11.000 0.1680 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNOR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNOR.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNOS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNOS.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 2.9264 + 1.800 3.1021 + 2.000 3.1348 + 2.200 2.9418 + 2.400 2.4744 + 2.600 1.8098 + 2.800 1.0100 + 3.000 0.2377 + 3.200 -0.3431 + 3.400 -0.6940 + 3.600 -1.0712 + 3.800 -1.1060 + 4.000 -0.9773 + 4.200 -0.7955 + 4.400 -0.6489 + 4.600 -0.5393 + 4.800 -0.5036 + 5.000 -0.5018 + 5.200 -0.5238 + 5.400 -0.5426 + 5.600 -0.5491 + 5.800 -0.5477 + 6.000 -0.4744 + 6.200 -0.3578 + 6.400 -0.2248 + 6.600 -0.1196 + 6.800 -0.0527 + 7.000 -0.0058 + 7.200 -0.0212 + 7.400 -0.0314 + 7.600 -0.0248 + 7.800 -0.0339 + 8.000 -0.0574 + 8.200 -0.0445 + 8.400 0.0024 + 8.600 0.0318 + 8.800 0.0585 + 9.000 0.1159 + 9.200 0.1405 + 9.400 0.1492 + 9.600 0.1450 + 9.800 0.1401 +10.000 0.1436 +10.200 0.1486 +10.400 0.1759 +10.600 0.2058 +10.800 0.2254 +11.000 0.2427 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNP_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNP_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 3.0000 + 2.200 3.0000 + 2.400 2.8881 + 2.600 3.1679 + 2.800 3.2010 + 3.000 2.8934 + 3.200 2.1477 + 3.400 1.2487 + 3.600 0.3140 + 3.800 -0.4436 + 4.000 -0.8501 + 4.200 -0.9680 + 4.400 -1.2758 + 4.600 -1.2556 + 4.800 -1.1582 + 5.000 -0.9342 + 5.200 -0.7497 + 5.400 -0.5062 + 5.600 -0.2344 + 5.800 0.0032 + 6.000 0.1117 + 6.200 0.0655 + 6.400 -0.0633 + 6.600 -0.2227 + 6.800 -0.2806 + 7.000 -0.2654 + 7.200 -0.1983 + 7.400 -0.1356 + 7.600 -0.1006 + 7.800 -0.0686 + 8.000 -0.0245 + 8.200 0.0554 + 8.400 0.1565 + 8.600 0.1500 + 8.800 0.1312 + 9.000 0.0695 + 9.200 0.0265 + 9.400 0.0251 + 9.600 0.0769 + 9.800 0.1487 +10.000 0.1822 +10.200 0.2099 +10.400 0.2548 +10.600 0.2566 +10.800 0.2878 +11.000 0.2789 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNSA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNSA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNSD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNSD.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNV_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNV_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CNZn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CNZn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COBr.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COBr.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COC0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COC0.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COC3.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COC3.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 2.8894 + 2.000 3.1479 + 2.200 3.2587 + 2.400 2.8815 + 2.600 2.1079 + 2.800 1.1176 + 3.000 0.2186 + 3.200 -0.2601 + 3.400 -0.2455 + 3.600 0.1702 + 3.800 0.2243 + 4.000 0.2222 + 4.200 0.1034 + 4.400 -0.1115 + 4.600 -0.2552 + 4.800 -0.2961 + 5.000 -0.2554 + 5.200 -0.1492 + 5.400 -0.1564 + 5.600 -0.1967 + 5.800 -0.1712 + 6.000 -0.0778 + 6.200 0.0565 + 6.400 0.1276 + 6.600 0.1360 + 6.800 0.1309 + 7.000 0.0886 + 7.200 0.1051 + 7.400 0.1475 + 7.600 0.1540 + 7.800 0.1223 + 8.000 0.0014 + 8.200 -0.0351 + 8.400 -0.0531 + 8.600 -0.0595 + 8.800 -0.0212 + 9.000 0.0031 + 9.200 0.0302 + 9.400 0.0003 + 9.600 -0.0133 + 9.800 -0.0194 +10.000 -0.0304 +10.200 0.0014 +10.400 0.0078 +10.600 -0.0137 +10.800 -0.0341 +11.000 -0.0600 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COCF.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COCF.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COCL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COCL.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COCN.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COCN.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.9022 + 1.400 3.1512 + 1.600 3.2876 + 1.800 2.6085 + 2.000 2.2178 + 2.200 1.8469 + 2.400 1.4344 + 2.600 1.0873 + 2.800 0.9053 + 3.000 0.8649 + 3.200 0.4691 + 3.400 0.3496 + 3.600 0.4443 + 3.800 -0.1326 + 4.000 -0.5574 + 4.200 -0.8072 + 4.400 -0.8261 + 4.600 -0.7114 + 4.800 -0.5740 + 5.000 -0.4358 + 5.200 -0.3435 + 5.400 -0.1744 + 5.600 -0.0630 + 5.800 -0.0349 + 6.000 -0.0592 + 6.200 -0.0908 + 6.400 -0.1277 + 6.600 -0.1734 + 6.800 -0.1736 + 7.000 -0.1590 + 7.200 -0.1278 + 7.400 -0.1201 + 7.600 -0.0880 + 7.800 -0.0773 + 8.000 -0.0709 + 8.200 -0.0128 + 8.400 0.0873 + 8.600 0.1510 + 8.800 0.1585 + 9.000 0.0942 + 9.200 0.0357 + 9.400 0.0354 + 9.600 0.1102 + 9.800 0.1751 +10.000 0.2278 +10.200 0.1807 +10.400 0.1024 +10.600 0.0212 +10.800 -0.0105 +11.000 0.0322 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COCO.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COCO.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 2.8912 + 2.000 3.1433 + 2.200 3.2522 + 2.400 2.8864 + 2.600 2.1436 + 2.800 1.1620 + 3.000 0.1415 + 3.200 -0.4597 + 3.400 -0.5030 + 3.600 -0.2004 + 3.800 -0.2256 + 4.000 -0.2678 + 4.200 -0.3584 + 4.400 -0.4574 + 4.600 -0.4074 + 4.800 -0.2857 + 5.000 -0.2492 + 5.200 -0.2431 + 5.400 -0.2823 + 5.600 -0.2610 + 5.800 -0.1735 + 6.000 -0.0694 + 6.200 -0.0735 + 6.400 -0.0935 + 6.600 -0.0488 + 6.800 -0.0362 + 7.000 -0.0361 + 7.200 -0.0317 + 7.400 -0.0320 + 7.600 0.0075 + 7.800 0.0405 + 8.000 0.0526 + 8.200 0.0013 + 8.400 -0.0793 + 8.600 -0.1008 + 8.800 -0.0838 + 9.000 -0.0135 + 9.200 0.0452 + 9.400 0.0965 + 9.600 0.1301 + 9.800 0.0967 +10.000 0.0403 +10.200 -0.0012 +10.400 -0.0159 +10.600 0.0036 +10.800 0.0047 +11.000 0.0236 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COCP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COCP.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 2.9351 + 1.600 3.0759 + 1.800 3.1337 + 2.000 2.9951 + 2.200 2.5277 + 2.400 1.8027 + 2.600 0.9761 + 2.800 0.1897 + 3.000 -0.3028 + 3.200 -0.4392 + 3.400 -0.5605 + 3.600 -0.5623 + 3.800 -0.5993 + 4.000 -0.6583 + 4.200 -0.7406 + 4.400 -0.7872 + 4.600 -0.6966 + 4.800 -0.5997 + 5.000 -0.5189 + 5.200 -0.4662 + 5.400 -0.4166 + 5.600 -0.3706 + 5.800 -0.3021 + 6.000 -0.2578 + 6.200 -0.2221 + 6.400 -0.2215 + 6.600 -0.2141 + 6.800 -0.1865 + 7.000 -0.1053 + 7.200 -0.0310 + 7.400 0.0108 + 7.600 0.0151 + 7.800 0.0119 + 8.000 -0.0027 + 8.200 0.0132 + 8.400 0.0486 + 8.600 0.0667 + 8.800 0.0537 + 9.000 0.0490 + 9.200 0.0440 + 9.400 0.0531 + 9.600 0.0783 + 9.800 0.0991 +10.000 0.0909 +10.200 0.0778 +10.400 0.0785 +10.600 0.0912 +10.800 0.1124 +11.000 0.1466 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COCW.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COCW.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 2.8896 + 1.800 3.1709 + 2.000 3.1858 + 2.200 2.8901 + 2.400 2.2170 + 2.600 1.2563 + 2.800 0.2784 + 3.000 -0.3113 + 3.200 -0.4316 + 3.400 -0.2439 + 3.600 -0.3803 + 3.800 -0.3434 + 4.000 -0.4809 + 4.200 -0.6278 + 4.400 -0.7086 + 4.600 -0.6762 + 4.800 -0.6137 + 5.000 -0.5209 + 5.200 -0.4063 + 5.400 -0.2839 + 5.600 -0.2469 + 5.800 -0.2847 + 6.000 -0.3382 + 6.200 -0.3066 + 6.400 -0.2718 + 6.600 -0.2198 + 6.800 -0.1443 + 7.000 -0.0766 + 7.200 -0.0480 + 7.400 -0.0681 + 7.600 -0.0403 + 7.800 -0.0461 + 8.000 -0.0986 + 8.200 -0.0880 + 8.400 -0.0575 + 8.600 -0.0161 + 8.800 -0.0186 + 9.000 0.0276 + 9.200 0.0867 + 9.400 0.0880 + 9.600 0.0923 + 9.800 0.0825 +10.000 0.0358 +10.200 0.0347 +10.400 0.0640 +10.600 0.1267 +10.800 0.1398 +11.000 0.1556 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COF_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COF_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COFe.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COFe.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COHL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COHL.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.2537 + 1.400 2.9271 + 1.600 2.8513 + 1.800 2.5689 + 2.000 2.0881 + 2.200 1.3289 + 2.400 0.5193 + 2.600 -0.1170 + 2.800 -0.5312 + 3.000 -0.9618 + 3.200 -0.5887 + 3.400 -0.6503 + 3.600 -0.5730 + 3.800 -0.5854 + 4.000 -0.4771 + 4.200 -0.3609 + 4.400 -0.2900 + 4.600 -0.2571 + 4.800 -0.2396 + 5.000 -0.2405 + 5.200 -0.2744 + 5.400 -0.2578 + 5.600 -0.2505 + 5.800 -0.2668 + 6.000 -0.2692 + 6.200 -0.2489 + 6.400 -0.2301 + 6.600 -0.2327 + 6.800 -0.2401 + 7.000 -0.2544 + 7.200 -0.2388 + 7.400 -0.1724 + 7.600 -0.1274 + 7.800 -0.0941 + 8.000 -0.0661 + 8.200 -0.0558 + 8.400 -0.0459 + 8.600 -0.0267 + 8.800 0.0266 + 9.000 0.0592 + 9.200 0.0854 + 9.400 0.1059 + 9.600 0.0926 + 9.800 0.0720 +10.000 0.0542 +10.200 0.0571 +10.400 0.0713 +10.600 0.0963 +10.800 0.1061 +11.000 0.1300 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COMg.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COMg.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COMn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COMn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CON0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CON0.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CONA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CONA.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CONC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CONC.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 2.9132 + 1.800 3.1175 + 2.000 3.1790 + 2.200 2.9182 + 2.400 2.3585 + 2.600 1.5368 + 2.800 0.7246 + 3.000 0.0159 + 3.200 -0.4606 + 3.400 -0.7727 + 3.600 -1.1972 + 3.800 -1.1791 + 4.000 -0.9262 + 4.200 -0.5504 + 4.400 -0.2132 + 4.600 -0.0814 + 4.800 -0.1043 + 5.000 -0.1694 + 5.200 -0.1045 + 5.400 -0.0080 + 5.600 0.0127 + 5.800 0.0446 + 6.000 -0.0723 + 6.200 -0.1416 + 6.400 -0.1149 + 6.600 -0.0109 + 6.800 0.1137 + 7.000 0.1569 + 7.200 0.0951 + 7.400 -0.0334 + 7.600 -0.1843 + 7.800 -0.1758 + 8.000 -0.2083 + 8.200 -0.2100 + 8.400 -0.1253 + 8.600 -0.0207 + 8.800 0.0847 + 9.000 0.1472 + 9.200 0.1259 + 9.400 0.0386 + 9.600 -0.0871 + 9.800 -0.0751 +10.000 -0.0015 +10.200 0.1104 +10.400 0.2250 +10.600 0.3160 +10.800 0.3352 +11.000 0.2946 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COND.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COND.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 2.8930 + 2.000 3.1657 + 2.200 3.1898 + 2.400 2.8634 + 2.600 2.2122 + 2.800 1.4091 + 3.000 0.5135 + 3.200 -0.2809 + 3.400 -0.6484 + 3.600 -0.6350 + 3.800 -0.8025 + 4.000 -0.4998 + 4.200 -0.1932 + 4.400 -0.0384 + 4.600 -0.0070 + 4.800 -0.0124 + 5.000 -0.0849 + 5.200 -0.2544 + 5.400 -0.4030 + 5.600 -0.4826 + 5.800 -0.4972 + 6.000 -0.3935 + 6.200 -0.2557 + 6.400 -0.1955 + 6.600 -0.0428 + 6.800 0.0979 + 7.000 0.0664 + 7.200 0.0088 + 7.400 -0.0924 + 7.600 -0.1971 + 7.800 -0.1356 + 8.000 0.0099 + 8.200 0.1660 + 8.400 0.1265 + 8.600 0.0285 + 8.800 -0.0543 + 9.000 -0.1058 + 9.200 -0.1119 + 9.400 -0.0863 + 9.600 -0.0681 + 9.800 0.0017 +10.000 -0.0252 +10.200 0.1011 +10.400 0.1957 +10.600 0.2094 +10.800 0.1896 +11.000 0.2258 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CONP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CONP.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CONR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CONR.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CONS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CONS.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COOA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COOA.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 2.9228 + 1.800 3.1202 + 2.000 3.1119 + 2.200 2.9395 + 2.400 2.4785 + 2.600 1.7930 + 2.800 1.0521 + 3.000 0.3695 + 3.200 -0.1407 + 3.400 -0.3974 + 3.600 -0.6671 + 3.800 -0.6189 + 4.000 -0.5691 + 4.200 -0.4857 + 4.400 -0.5107 + 4.600 -0.5626 + 4.800 -0.5517 + 5.000 -0.4057 + 5.200 -0.2429 + 5.400 -0.1298 + 5.600 -0.0883 + 5.800 -0.0893 + 6.000 -0.1009 + 6.200 -0.0261 + 6.400 -0.0159 + 6.600 0.0054 + 6.800 -0.0360 + 7.000 -0.0932 + 7.200 -0.1228 + 7.400 -0.1268 + 7.600 -0.1068 + 7.800 -0.0681 + 8.000 -0.1020 + 8.200 -0.0763 + 8.400 -0.0472 + 8.600 -0.0260 + 8.800 -0.0210 + 9.000 -0.0126 + 9.200 0.0255 + 9.400 0.0901 + 9.600 0.1385 + 9.800 0.2025 +10.000 0.2019 +10.200 0.1489 +10.400 0.1075 +10.600 0.1254 +10.800 0.1161 +11.000 0.0915 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COOC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COOC.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COOD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COOD.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 2.9353 + 1.800 3.0486 + 2.000 3.1803 + 2.200 3.0181 + 2.400 2.5246 + 2.600 1.6408 + 2.800 0.5515 + 3.000 -0.4722 + 3.200 -1.1287 + 3.400 -1.2959 + 3.600 -1.3047 + 3.800 -1.0881 + 4.000 -0.7830 + 4.200 -0.5463 + 4.400 -0.3285 + 4.600 -0.2345 + 4.800 -0.1987 + 5.000 -0.2029 + 5.200 -0.2728 + 5.400 -0.3460 + 5.600 -0.4062 + 5.800 -0.4096 + 6.000 -0.3807 + 6.200 -0.2950 + 6.400 -0.1744 + 6.600 -0.0825 + 6.800 -0.0443 + 7.000 -0.0127 + 7.200 -0.0027 + 7.400 -0.0065 + 7.600 0.0022 + 7.800 -0.0099 + 8.000 -0.0275 + 8.200 -0.0256 + 8.400 -0.0354 + 8.600 -0.0252 + 8.800 0.0113 + 9.000 0.0623 + 9.200 0.1061 + 9.400 0.1453 + 9.600 0.1485 + 9.800 0.1249 +10.000 0.1203 +10.200 0.1400 +10.400 0.1538 +10.600 0.1469 +10.800 0.1329 +11.000 0.1237 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COOE.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COOE.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 2.8992 + 1.600 3.1403 + 1.800 3.2065 + 2.000 2.9126 + 2.200 2.2268 + 2.400 1.3054 + 2.600 0.4224 + 2.800 -0.1578 + 3.000 -0.3459 + 3.200 -0.2429 + 3.400 -0.3717 + 3.600 -0.2855 + 3.800 -0.1463 + 4.000 -0.0755 + 4.200 -0.0876 + 4.400 -0.2327 + 4.600 -0.3772 + 4.800 -0.4272 + 5.000 -0.3975 + 5.200 -0.3109 + 5.400 -0.2772 + 5.600 -0.2953 + 5.800 -0.3353 + 6.000 -0.3745 + 6.200 -0.3820 + 6.400 -0.3941 + 6.600 -0.3403 + 6.800 -0.2212 + 7.000 -0.1216 + 7.200 -0.0223 + 7.400 0.0170 + 7.600 0.0518 + 7.800 0.0416 + 8.000 0.0613 + 8.200 0.0608 + 8.400 0.0453 + 8.600 0.0497 + 8.800 0.0442 + 9.000 0.0047 + 9.200 0.0128 + 9.400 -0.0053 + 9.600 -0.0123 + 9.800 0.0066 +10.000 0.0755 +10.200 0.1104 +10.400 0.1348 +10.600 0.1787 +10.800 0.1859 +11.000 0.1299 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COOR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COOR.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COOS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COOS.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 2.9324 + 1.600 3.0751 + 1.800 3.1657 + 2.000 2.9581 + 2.200 2.5004 + 2.400 1.7502 + 2.600 0.9247 + 2.800 0.2508 + 3.000 -0.1651 + 3.200 -0.2471 + 3.400 -0.3207 + 3.600 -0.2688 + 3.800 -0.1516 + 4.000 -0.1278 + 4.200 -0.0723 + 4.400 -0.1168 + 4.600 -0.1319 + 4.800 -0.0835 + 5.000 -0.0624 + 5.200 -0.0795 + 5.400 -0.0833 + 5.600 -0.0852 + 5.800 -0.0886 + 6.000 -0.1053 + 6.200 -0.0889 + 6.400 -0.1075 + 6.600 -0.1130 + 6.800 -0.1042 + 7.000 -0.0818 + 7.200 -0.0885 + 7.400 -0.1124 + 7.600 -0.1224 + 7.800 -0.1226 + 8.000 -0.1231 + 8.200 -0.1137 + 8.400 -0.1101 + 8.600 -0.1249 + 8.800 -0.1264 + 9.000 -0.1132 + 9.200 -0.0651 + 9.400 -0.0182 + 9.600 0.0128 + 9.800 0.0342 +10.000 0.0204 +10.200 0.0119 +10.400 0.0385 +10.600 0.0959 +10.800 0.1288 +11.000 0.0994 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COP_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COP_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COSA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COSA.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COSD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COSD.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COV_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COV_.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/COZn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/COZn.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPBr.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPBr.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPC0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPC0.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPC3.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPC3.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.4726 + 1.400 2.1469 + 1.600 2.0679 + 1.800 2.3378 + 2.000 2.7166 + 2.200 2.7599 + 2.400 2.5116 + 2.600 2.2563 + 2.800 2.1919 + 3.000 1.9006 + 3.200 1.6457 + 3.400 1.2501 + 3.600 0.7555 + 3.800 0.4282 + 4.000 0.3537 + 4.200 0.1913 + 4.400 0.1525 + 4.600 0.1010 + 4.800 0.0992 + 5.000 0.0956 + 5.200 0.0708 + 5.400 0.0544 + 5.600 0.0511 + 5.800 0.0651 + 6.000 0.0909 + 6.200 0.0920 + 6.400 0.0924 + 6.600 0.0905 + 6.800 0.0894 + 7.000 0.0752 + 7.200 0.0502 + 7.400 0.0202 + 7.600 0.0050 + 7.800 -0.0062 + 8.000 -0.0038 + 8.200 -0.0165 + 8.400 -0.0283 + 8.600 -0.0491 + 8.800 -0.0699 + 9.000 -0.0791 + 9.200 -0.0766 + 9.400 -0.0711 + 9.600 -0.0681 + 9.800 -0.0668 +10.000 -0.0617 +10.200 -0.0581 +10.400 -0.0493 +10.600 -0.0382 +10.800 -0.0287 +11.000 -0.0276 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPCF.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPCF.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.5109 + 1.400 2.2919 + 1.600 2.3749 + 1.800 2.6990 + 2.000 2.8793 + 2.200 2.8272 + 2.400 2.4278 + 2.600 2.1328 + 2.800 2.0712 + 3.000 1.9954 + 3.200 1.8334 + 3.400 1.4017 + 3.600 0.8833 + 3.800 0.5724 + 4.000 0.3644 + 4.200 0.2448 + 4.400 0.2133 + 4.600 0.1581 + 4.800 0.1305 + 5.000 0.1050 + 5.200 0.0986 + 5.400 0.0863 + 5.600 0.0688 + 5.800 0.0600 + 6.000 0.0541 + 6.200 0.0513 + 6.400 0.0502 + 6.600 0.0545 + 6.800 0.0570 + 7.000 0.0489 + 7.200 0.0381 + 7.400 0.0220 + 7.600 0.0017 + 7.800 -0.0169 + 8.000 -0.0313 + 8.200 -0.0387 + 8.400 -0.0455 + 8.600 -0.0523 + 8.800 -0.0533 + 9.000 -0.0531 + 9.200 -0.0508 + 9.400 -0.0530 + 9.600 -0.0558 + 9.800 -0.0586 +10.000 -0.0584 +10.200 -0.0529 +10.400 -0.0486 +10.600 -0.0428 +10.800 -0.0371 +11.000 -0.0351 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPCL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPCL.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPCN.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPCN.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.6133 + 1.400 2.4477 + 1.600 2.4492 + 1.800 2.6259 + 2.000 2.9559 + 2.200 3.1037 + 2.400 3.0496 + 2.600 2.7731 + 2.800 2.3831 + 3.000 1.8292 + 3.200 1.2980 + 3.400 0.8802 + 3.600 0.5789 + 3.800 0.3776 + 4.000 0.2871 + 4.200 0.0293 + 4.400 -0.0978 + 4.600 -0.1738 + 4.800 -0.2011 + 5.000 -0.1881 + 5.200 -0.1346 + 5.400 -0.0686 + 5.600 -0.0336 + 5.800 -0.0197 + 6.000 -0.0301 + 6.200 -0.0548 + 6.400 -0.0804 + 6.600 -0.0868 + 6.800 -0.0703 + 7.000 -0.0330 + 7.200 -0.0026 + 7.400 0.0072 + 7.600 -0.0084 + 7.800 -0.0236 + 8.000 -0.0327 + 8.200 -0.0367 + 8.400 -0.0390 + 8.600 -0.0422 + 8.800 -0.0463 + 9.000 -0.0444 + 9.200 -0.0405 + 9.400 -0.0437 + 9.600 -0.0461 + 9.800 -0.0453 +10.000 -0.0362 +10.200 -0.0203 +10.400 -0.0091 +10.600 0.0070 +10.800 0.0102 +11.000 0.0088 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPCO.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPCO.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 2.9669 + 1.800 3.0828 + 2.000 2.9870 + 2.200 2.9135 + 2.400 2.8536 + 2.600 2.7789 + 2.800 2.5410 + 3.000 2.1849 + 3.200 1.7864 + 3.400 1.3647 + 3.600 0.8635 + 3.800 0.6449 + 4.000 0.3871 + 4.200 0.1842 + 4.400 0.0396 + 4.600 0.0297 + 4.800 0.0529 + 5.000 0.0972 + 5.200 0.1280 + 5.400 0.1669 + 5.600 0.1796 + 5.800 0.1778 + 6.000 0.1458 + 6.200 0.0986 + 6.400 0.0687 + 6.600 0.0537 + 6.800 0.0301 + 7.000 0.0342 + 7.200 0.0238 + 7.400 0.0057 + 7.600 -0.0251 + 7.800 -0.0418 + 8.000 -0.0377 + 8.200 -0.0283 + 8.400 -0.0224 + 8.600 -0.0224 + 8.800 -0.0407 + 9.000 -0.0663 + 9.200 -0.0791 + 9.400 -0.0765 + 9.600 -0.0638 + 9.800 -0.0525 +10.000 -0.0426 +10.200 -0.0412 +10.400 -0.0433 +10.600 -0.0425 +10.800 -0.0348 +11.000 -0.0311 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPCP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPCP.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.5426 + 1.400 2.4768 + 1.600 2.6595 + 1.800 3.0336 + 2.000 3.1570 + 2.200 3.0034 + 2.400 2.4848 + 2.600 2.2746 + 2.800 2.0900 + 3.000 1.9745 + 3.200 1.7166 + 3.400 1.3034 + 3.600 0.8193 + 3.800 0.5768 + 4.000 0.3841 + 4.200 0.2297 + 4.400 0.1157 + 4.600 0.0236 + 4.800 -0.0054 + 5.000 -0.0160 + 5.200 0.0046 + 5.400 0.0325 + 5.600 0.0516 + 5.800 0.0598 + 6.000 0.0574 + 6.200 0.0459 + 6.400 0.0455 + 6.600 0.0530 + 6.800 0.0560 + 7.000 0.0492 + 7.200 0.0341 + 7.400 0.0144 + 7.600 0.0078 + 7.800 0.0056 + 8.000 0.0053 + 8.200 -0.0054 + 8.400 -0.0258 + 8.600 -0.0440 + 8.800 -0.0607 + 9.000 -0.0660 + 9.200 -0.0613 + 9.400 -0.0556 + 9.600 -0.0526 + 9.800 -0.0561 +10.000 -0.0580 +10.200 -0.0537 +10.400 -0.0476 +10.600 -0.0370 +10.800 -0.0282 +11.000 -0.0253 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPCW.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPCW.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.9012 + 1.400 2.8024 + 1.600 2.7275 + 1.800 2.8805 + 2.000 2.9065 + 2.200 2.9757 + 2.400 2.8756 + 2.600 2.5166 + 2.800 2.2737 + 3.000 1.9586 + 3.200 1.6423 + 3.400 1.3111 + 3.600 0.8920 + 3.800 0.6930 + 4.000 0.4214 + 4.200 0.2619 + 4.400 0.1283 + 4.600 0.0032 + 4.800 -0.0459 + 5.000 -0.0475 + 5.200 -0.0059 + 5.400 0.0481 + 5.600 0.0751 + 5.800 0.0788 + 6.000 0.0706 + 6.200 0.0648 + 6.400 0.0617 + 6.600 0.0654 + 6.800 0.0711 + 7.000 0.0693 + 7.200 0.0579 + 7.400 0.0418 + 7.600 0.0352 + 7.800 0.0279 + 8.000 0.0129 + 8.200 -0.0015 + 8.400 -0.0186 + 8.600 -0.0278 + 8.800 -0.0338 + 9.000 -0.0499 + 9.200 -0.0493 + 9.400 -0.0508 + 9.600 -0.0507 + 9.800 -0.0518 +10.000 -0.0549 +10.200 -0.0590 +10.400 -0.0659 +10.600 -0.0625 +10.800 -0.0469 +11.000 -0.0427 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPF_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPF_.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPFe.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPFe.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPHL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPHL.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPMg.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPMg.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPMn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPMn.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPN0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPN0.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPNA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPNA.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPNC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPNC.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 2.9667 + 1.800 3.0815 + 2.000 2.9770 + 2.200 2.9291 + 2.400 2.8905 + 2.600 2.7335 + 2.800 2.4288 + 3.000 1.9476 + 3.200 1.3523 + 3.400 0.7284 + 3.600 0.1182 + 3.800 -0.0957 + 4.000 -0.2415 + 4.200 -0.2363 + 4.400 -0.1507 + 4.600 -0.0878 + 4.800 -0.0432 + 5.000 -0.0522 + 5.200 -0.0880 + 5.400 -0.1064 + 5.600 -0.0919 + 5.800 -0.0860 + 6.000 -0.0652 + 6.200 -0.0214 + 6.400 0.0111 + 6.600 0.0244 + 6.800 0.0246 + 7.000 0.0120 + 7.200 -0.0067 + 7.400 -0.0237 + 7.600 -0.0178 + 7.800 -0.0171 + 8.000 -0.0231 + 8.200 -0.0277 + 8.400 -0.0410 + 8.600 -0.0598 + 8.800 -0.0754 + 9.000 -0.0820 + 9.200 -0.0849 + 9.400 -0.0736 + 9.600 -0.0524 + 9.800 -0.0344 +10.000 -0.0294 +10.200 -0.0294 +10.400 -0.0149 +10.600 -0.0051 +10.800 0.0019 +11.000 0.0150 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPND.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPND.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPNP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPNP.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 2.9590 + 2.000 3.0678 + 2.200 3.0535 + 2.400 2.9465 + 2.600 2.7433 + 2.800 2.4290 + 3.000 1.9983 + 3.200 1.5746 + 3.400 1.2305 + 3.600 0.9751 + 3.800 0.6313 + 4.000 0.4617 + 4.200 0.2986 + 4.400 0.1444 + 4.600 0.0441 + 4.800 -0.0033 + 5.000 -0.0411 + 5.200 -0.0675 + 5.400 -0.0900 + 5.600 -0.0869 + 5.800 -0.0912 + 6.000 -0.0890 + 6.200 -0.0665 + 6.400 -0.0451 + 6.600 -0.0049 + 6.800 0.0233 + 7.000 0.0299 + 7.200 0.0181 + 7.400 -0.0105 + 7.600 -0.0377 + 7.800 -0.0601 + 8.000 -0.0712 + 8.200 -0.0553 + 8.400 -0.0379 + 8.600 -0.0149 + 8.800 0.0012 + 9.000 0.0018 + 9.200 -0.0061 + 9.400 -0.0223 + 9.600 -0.0292 + 9.800 -0.0349 +10.000 -0.0320 +10.200 -0.0264 +10.400 -0.0336 +10.600 -0.0398 +10.800 -0.0359 +11.000 -0.0183 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPNR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPNR.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0011 + 1.800 2.9691 + 2.000 3.0213 + 2.200 3.0664 + 2.400 3.0249 + 2.600 2.8279 + 2.800 2.4452 + 3.000 1.8705 + 3.200 1.1896 + 3.400 0.5597 + 3.600 0.1112 + 3.800 -0.1625 + 4.000 -0.1975 + 4.200 -0.1245 + 4.400 -0.0348 + 4.600 -0.0134 + 4.800 -0.0518 + 5.000 -0.0972 + 5.200 -0.1025 + 5.400 -0.0717 + 5.600 -0.0494 + 5.800 -0.0333 + 6.000 -0.0210 + 6.200 -0.0274 + 6.400 -0.0363 + 6.600 -0.0280 + 6.800 -0.0254 + 7.000 -0.0284 + 7.200 -0.0301 + 7.400 -0.0306 + 7.600 -0.0386 + 7.800 -0.0506 + 8.000 -0.0626 + 8.200 -0.0618 + 8.400 -0.0549 + 8.600 -0.0450 + 8.800 -0.0404 + 9.000 -0.0463 + 9.200 -0.0534 + 9.400 -0.0452 + 9.600 -0.0326 + 9.800 -0.0144 +10.000 -0.0009 +10.200 0.0006 +10.400 0.0004 +10.600 0.0018 +10.800 0.0119 +11.000 0.0157 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPNS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPNS.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.4964 + 1.400 2.2074 + 1.600 1.9471 + 1.800 2.2839 + 2.000 2.5320 + 2.200 2.5737 + 2.400 2.0163 + 2.600 1.9637 + 2.800 1.7484 + 3.000 1.1725 + 3.200 1.0918 + 3.400 0.9588 + 3.600 0.4769 + 3.800 0.3075 + 4.000 0.1434 + 4.200 0.0670 + 4.400 0.0116 + 4.600 -0.0044 + 4.800 0.0409 + 5.000 0.0850 + 5.200 0.1224 + 5.400 0.1484 + 5.600 0.1285 + 5.800 0.1270 + 6.000 0.1511 + 6.200 0.1694 + 6.400 0.1912 + 6.600 0.2001 + 6.800 0.1135 + 7.000 0.0247 + 7.200 -0.0078 + 7.400 0.0241 + 7.600 0.0292 + 7.800 0.0375 + 8.000 0.0121 + 8.200 -0.0256 + 8.400 -0.0546 + 8.600 -0.0265 + 8.800 -0.0225 + 9.000 -0.0567 + 9.200 -0.0889 + 9.400 -0.0882 + 9.600 -0.0822 + 9.800 -0.0601 +10.000 -0.0535 +10.200 -0.0707 +10.400 -0.0794 +10.600 -0.0725 +10.800 -0.0455 +11.000 -0.0293 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPOA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPOA.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0001 + 1.600 2.9773 + 1.800 3.0136 + 2.000 3.0553 + 2.200 2.9993 + 2.400 2.8961 + 2.600 2.5591 + 2.800 2.0004 + 3.000 1.3000 + 3.200 0.6025 + 3.400 0.0829 + 3.600 -0.2603 + 3.800 -0.3054 + 4.000 -0.1787 + 4.200 -0.1007 + 4.400 0.0048 + 4.600 0.0631 + 4.800 0.0896 + 5.000 0.1039 + 5.200 0.1163 + 5.400 0.1386 + 5.600 0.1125 + 5.800 0.0915 + 6.000 0.0727 + 6.200 0.0658 + 6.400 0.0658 + 6.600 0.0796 + 6.800 0.0906 + 7.000 0.0800 + 7.200 0.0559 + 7.400 0.0199 + 7.600 -0.0081 + 7.800 -0.0189 + 8.000 -0.0346 + 8.200 -0.0531 + 8.400 -0.0601 + 8.600 -0.0574 + 8.800 -0.0533 + 9.000 -0.0512 + 9.200 -0.0419 + 9.400 -0.0354 + 9.600 -0.0296 + 9.800 -0.0245 +10.000 -0.0144 +10.200 -0.0128 +10.400 -0.0168 +10.600 -0.0229 +10.800 -0.0312 +11.000 -0.0295 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPOC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPOC.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0765 + 1.400 3.0170 + 1.600 2.8689 + 1.800 2.8839 + 2.000 2.6704 + 2.200 2.7606 + 2.400 2.9115 + 2.600 2.8739 + 2.800 2.5005 + 3.000 1.7265 + 3.200 1.0015 + 3.400 0.3647 + 3.600 -0.0431 + 3.800 0.0871 + 4.000 0.0770 + 4.200 0.1450 + 4.400 0.2056 + 4.600 0.2100 + 4.800 0.1996 + 5.000 0.1814 + 5.200 0.1483 + 5.400 0.1220 + 5.600 0.0976 + 5.800 0.0735 + 6.000 0.0630 + 6.200 0.0552 + 6.400 0.0551 + 6.600 0.0460 + 6.800 0.0357 + 7.000 0.0214 + 7.200 0.0015 + 7.400 -0.0134 + 7.600 -0.0238 + 7.800 -0.0322 + 8.000 -0.0318 + 8.200 -0.0355 + 8.400 -0.0446 + 8.600 -0.0461 + 8.800 -0.0425 + 9.000 -0.0353 + 9.200 -0.0231 + 9.400 -0.0196 + 9.600 -0.0264 + 9.800 -0.0317 +10.000 -0.0346 +10.200 -0.0328 +10.400 -0.0297 +10.600 -0.0257 +10.800 -0.0280 +11.000 -0.0328 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPOD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPOD.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPOE.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPOE.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPOR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPOR.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPOS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPOS.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPP_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPP_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPSA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPSA.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 2.8958 + 2.000 3.1381 + 2.200 3.3636 + 2.400 2.6122 + 2.600 2.0817 + 2.800 1.5520 + 3.000 1.1269 + 3.200 1.0225 + 3.400 1.1254 + 3.600 1.2480 + 3.800 0.8134 + 4.000 0.4532 + 4.200 0.5922 + 4.400 0.1977 + 4.600 0.0493 + 4.800 -0.0259 + 5.000 -0.0685 + 5.200 -0.0035 + 5.400 0.0379 + 5.600 0.0890 + 5.800 0.1108 + 6.000 0.1408 + 6.200 0.1587 + 6.400 0.1936 + 6.600 0.1809 + 6.800 0.1076 + 7.000 0.0292 + 7.200 -0.0243 + 7.400 -0.0614 + 7.600 -0.0660 + 7.800 -0.0520 + 8.000 -0.0581 + 8.200 -0.0850 + 8.400 -0.0844 + 8.600 -0.1259 + 8.800 -0.1799 + 9.000 -0.1687 + 9.200 -0.1373 + 9.400 -0.0948 + 9.600 -0.0839 + 9.800 -0.0821 +10.000 -0.0892 +10.200 -0.1203 +10.400 -0.0971 +10.600 -0.0380 +10.800 -0.0169 +11.000 0.0197 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPSD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPSD.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 3.0000 + 2.200 3.0000 + 2.400 2.8646 + 2.600 3.3385 + 2.800 3.0752 + 3.000 2.5487 + 3.200 1.9633 + 3.400 2.1583 + 3.600 2.3365 + 3.800 2.2532 + 4.000 2.0895 + 4.200 1.5433 + 4.400 0.4517 + 4.600 0.1346 + 4.800 0.1733 + 5.000 0.4384 + 5.200 0.2727 + 5.400 0.4462 + 5.600 0.5488 + 5.800 0.3285 + 6.000 0.1439 + 6.200 0.0012 + 6.400 -0.0015 + 6.600 -0.0556 + 6.800 -0.0291 + 7.000 0.0077 + 7.200 -0.0481 + 7.400 -0.0602 + 7.600 0.0302 + 7.800 -0.0190 + 8.000 0.0045 + 8.200 0.0824 + 8.400 0.1625 + 8.600 0.1824 + 8.800 0.1286 + 9.000 0.0767 + 9.200 0.0130 + 9.400 -0.0696 + 9.600 -0.0896 + 9.800 -0.1112 +10.000 -0.0085 +10.200 -0.0363 +10.400 -0.1135 +10.600 -0.1046 +10.800 -0.0515 +11.000 -0.0870 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPV_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPV_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/CPZn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/CPZn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHBr.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHBr.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHC0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHC0.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHC3.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHC3.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.5724 + 1.400 2.2344 + 1.600 2.0012 + 1.800 1.6506 + 2.000 1.4242 + 2.200 1.2304 + 2.400 0.7411 + 2.600 0.6332 + 2.800 0.2611 + 3.000 0.0596 + 3.200 -0.0675 + 3.400 -0.1636 + 3.600 -0.0666 + 3.800 -0.0654 + 4.000 -0.1308 + 4.200 -0.1331 + 4.400 -0.0825 + 4.600 -0.0639 + 4.800 -0.0487 + 5.000 -0.0733 + 5.200 -0.1200 + 5.400 -0.1375 + 5.600 -0.1209 + 5.800 -0.0582 + 6.000 -0.0313 + 6.200 -0.0170 + 6.400 -0.0333 + 6.600 -0.0637 + 6.800 -0.0998 + 7.000 -0.0825 + 7.200 -0.0572 + 7.400 -0.0441 + 7.600 -0.0212 + 7.800 -0.0110 + 8.000 0.0028 + 8.200 -0.0015 + 8.400 -0.0085 + 8.600 -0.0143 + 8.800 -0.0400 + 9.000 -0.0454 + 9.200 -0.0050 + 9.400 0.0294 + 9.600 0.0304 + 9.800 0.0006 +10.000 -0.0222 +10.200 -0.0359 +10.400 -0.0083 +10.600 0.0304 +10.800 0.0464 +11.000 0.0239 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHCF.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHCF.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.6723 + 1.400 2.7662 + 1.600 2.7036 + 1.800 2.5637 + 2.000 2.2795 + 2.200 1.7086 + 2.400 1.4291 + 2.600 1.1741 + 2.800 0.9408 + 3.000 0.4976 + 3.200 0.2360 + 3.400 0.1249 + 3.600 0.0279 + 3.800 -0.0407 + 4.000 -0.0749 + 4.200 -0.1048 + 4.400 -0.1313 + 4.600 -0.1438 + 4.800 -0.1534 + 5.000 -0.1357 + 5.200 -0.1106 + 5.400 -0.0764 + 5.600 -0.0442 + 5.800 -0.0287 + 6.000 0.0040 + 6.200 0.0086 + 6.400 -0.0008 + 6.600 -0.0112 + 6.800 -0.0359 + 7.000 -0.0382 + 7.200 -0.0352 + 7.400 -0.0150 + 7.600 0.0064 + 7.800 -0.0046 + 8.000 -0.0052 + 8.200 -0.0214 + 8.400 -0.0345 + 8.600 -0.0447 + 8.800 -0.0510 + 9.000 -0.0441 + 9.200 -0.0479 + 9.400 -0.0385 + 9.600 -0.0183 + 9.800 -0.0132 +10.000 -0.0058 +10.200 -0.0071 +10.400 -0.0093 +10.600 -0.0135 +10.800 -0.0010 +11.000 0.0142 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHCL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHCL.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHCN.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHCN.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHCO.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHCO.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHCP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHCP.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHCW.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHCW.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHF_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHF_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHFe.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHFe.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHHL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHHL.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 1.7327 + 1.400 1.2933 + 1.600 1.0098 + 1.800 0.8062 + 2.000 0.4667 + 2.200 0.3557 + 2.400 0.0828 + 2.600 -0.0923 + 2.800 -0.1823 + 3.000 -0.1833 + 3.200 -0.1756 + 3.400 -0.1688 + 3.600 -0.1599 + 3.800 -0.1658 + 4.000 -0.1735 + 4.200 -0.1758 + 4.400 -0.1831 + 4.600 -0.1835 + 4.800 -0.1821 + 5.000 -0.1692 + 5.200 -0.1575 + 5.400 -0.1418 + 5.600 -0.1268 + 5.800 -0.1136 + 6.000 -0.1040 + 6.200 -0.0933 + 6.400 -0.0848 + 6.600 -0.0786 + 6.800 -0.0698 + 7.000 -0.0630 + 7.200 -0.0614 + 7.400 -0.0674 + 7.600 -0.0688 + 7.800 -0.0627 + 8.000 -0.0585 + 8.200 -0.0521 + 8.400 -0.0463 + 8.600 -0.0397 + 8.800 -0.0316 + 9.000 -0.0223 + 9.200 -0.0118 + 9.400 -0.0082 + 9.600 -0.0050 + 9.800 0.0004 +10.000 0.0113 +10.200 0.0167 +10.400 0.0182 +10.600 0.0234 +10.800 0.0311 +11.000 0.0388 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHMg.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHMg.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHMn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHMn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHN0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHN0.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHNA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHNA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHNC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHNC.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.2048 + 1.400 3.1794 + 1.600 2.8752 + 1.800 2.1006 + 2.000 1.1604 + 2.200 0.3502 + 2.400 -0.1037 + 2.600 -0.0886 + 2.800 0.0941 + 3.000 -0.1570 + 3.200 -0.1839 + 3.400 -0.3485 + 3.600 -0.3464 + 3.800 -0.3241 + 4.000 -0.3296 + 4.200 -0.2857 + 4.400 -0.2415 + 4.600 -0.1642 + 4.800 -0.1472 + 5.000 -0.1914 + 5.200 -0.2427 + 5.400 -0.2784 + 5.600 -0.2300 + 5.800 -0.0744 + 6.000 -0.0096 + 6.200 -0.0213 + 6.400 -0.0799 + 6.600 -0.0981 + 6.800 -0.1001 + 7.000 -0.0969 + 7.200 -0.0666 + 7.400 -0.0785 + 7.600 -0.1082 + 7.800 -0.1248 + 8.000 -0.0848 + 8.200 -0.0317 + 8.400 -0.0148 + 8.600 0.0178 + 8.800 0.0456 + 9.000 0.0421 + 9.200 0.0467 + 9.400 0.0472 + 9.600 0.0583 + 9.800 0.0527 +10.000 0.0352 +10.200 -0.0045 +10.400 -0.0341 +10.600 -0.0237 +10.800 0.0130 +11.000 0.0445 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHND.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHND.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.7814 + 1.400 2.7065 + 1.600 2.3206 + 1.800 1.7915 + 2.000 1.2752 + 2.200 0.8656 + 2.400 0.5886 + 2.600 0.1677 + 2.800 0.3968 + 3.000 0.2390 + 3.200 -0.0372 + 3.400 -0.0899 + 3.600 -0.1957 + 3.800 -0.2826 + 4.000 -0.3120 + 4.200 -0.2891 + 4.400 -0.2215 + 4.600 -0.2336 + 4.800 -0.1862 + 5.000 -0.1740 + 5.200 -0.1540 + 5.400 -0.1038 + 5.600 -0.0591 + 5.800 -0.0593 + 6.000 -0.0739 + 6.200 -0.0664 + 6.400 -0.0349 + 6.600 -0.0267 + 6.800 -0.0423 + 7.000 -0.0686 + 7.200 -0.0664 + 7.400 -0.0708 + 7.600 -0.0504 + 7.800 -0.0379 + 8.000 -0.0469 + 8.200 -0.0473 + 8.400 -0.0343 + 8.600 -0.0209 + 8.800 -0.0049 + 9.000 -0.0102 + 9.200 0.0035 + 9.400 -0.0084 + 9.600 -0.0126 + 9.800 -0.0050 +10.000 -0.0161 +10.200 -0.0070 +10.400 -0.0041 +10.600 0.0019 +10.800 0.0259 +11.000 0.0250 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHNP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHNP.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.1645 + 1.400 3.1986 + 1.600 2.8805 + 1.800 2.1728 + 2.000 1.3286 + 2.200 0.5790 + 2.400 0.1943 + 2.600 0.2857 + 2.800 0.5621 + 3.000 0.4249 + 3.200 0.3202 + 3.400 0.0856 + 3.600 -0.1614 + 3.800 -0.3294 + 4.000 -0.3146 + 4.200 -0.2095 + 4.400 -0.1808 + 4.600 -0.1439 + 4.800 -0.1551 + 5.000 -0.2079 + 5.200 -0.2493 + 5.400 -0.2097 + 5.600 -0.1715 + 5.800 -0.1666 + 6.000 -0.1793 + 6.200 -0.1258 + 6.400 -0.1170 + 6.600 -0.1356 + 6.800 -0.1164 + 7.000 -0.0952 + 7.200 -0.1174 + 7.400 -0.1094 + 7.600 -0.0780 + 7.800 -0.0465 + 8.000 -0.0501 + 8.200 -0.0502 + 8.400 -0.0635 + 8.600 -0.0698 + 8.800 -0.0491 + 9.000 -0.0163 + 9.200 -0.0086 + 9.400 0.0109 + 9.600 0.0143 + 9.800 0.0212 +10.000 0.0182 +10.200 0.0352 +10.400 0.0263 +10.600 0.0333 +10.800 0.0560 +11.000 0.0624 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHNR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHNR.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHNS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHNS.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHOA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHOA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHOC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHOC.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHOD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHOD.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0547 + 1.400 2.4691 + 1.600 1.5047 + 1.800 0.4958 + 2.000 -0.2592 + 2.200 -0.5098 + 2.400 -0.3509 + 2.600 -0.2461 + 2.800 -0.1969 + 3.000 -0.2495 + 3.200 -0.2870 + 3.400 -0.2783 + 3.600 -0.2703 + 3.800 -0.2456 + 4.000 -0.2512 + 4.200 -0.2466 + 4.400 -0.2381 + 4.600 -0.2348 + 4.800 -0.2051 + 5.000 -0.1794 + 5.200 -0.1742 + 5.400 -0.1718 + 5.600 -0.1702 + 5.800 -0.1408 + 6.000 -0.1097 + 6.200 -0.0884 + 6.400 -0.0717 + 6.600 -0.0722 + 6.800 -0.0846 + 7.000 -0.0957 + 7.200 -0.0906 + 7.400 -0.0792 + 7.600 -0.0858 + 7.800 -0.0675 + 8.000 -0.0436 + 8.200 -0.0365 + 8.400 -0.0147 + 8.600 0.0076 + 8.800 0.0270 + 9.000 0.0357 + 9.200 0.0402 + 9.400 0.0340 + 9.600 0.0138 + 9.800 0.0010 +10.000 0.0100 +10.200 0.0134 +10.400 0.0204 +10.600 0.0292 +10.800 0.0366 +11.000 0.0499 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHOE.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHOE.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.9750 + 1.400 2.2523 + 1.600 1.1890 + 1.800 0.1464 + 2.000 -0.4927 + 2.200 -0.5978 + 2.400 -0.2540 + 2.600 -0.1811 + 2.800 -0.1509 + 3.000 -0.2397 + 3.200 -0.3274 + 3.400 -0.3025 + 3.600 -0.2650 + 3.800 -0.2068 + 4.000 -0.1621 + 4.200 -0.2146 + 4.400 -0.2670 + 4.600 -0.3288 + 4.800 -0.3564 + 5.000 -0.3816 + 5.200 -0.3901 + 5.400 -0.3122 + 5.600 -0.2670 + 5.800 -0.2245 + 6.000 -0.1837 + 6.200 -0.1587 + 6.400 -0.1683 + 6.600 -0.1416 + 6.800 -0.1228 + 7.000 -0.1277 + 7.200 -0.1438 + 7.400 -0.1341 + 7.600 -0.1112 + 7.800 -0.0912 + 8.000 -0.0763 + 8.200 -0.0483 + 8.400 -0.0306 + 8.600 -0.0009 + 8.800 0.0231 + 9.000 0.0295 + 9.200 0.0488 + 9.400 0.0568 + 9.600 0.0763 + 9.800 0.0908 +10.000 0.0603 +10.200 0.0297 +10.400 0.0249 +10.600 0.0365 +10.800 0.0754 +11.000 0.1011 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHOR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHOR.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHOS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHOS.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 1.9400 + 1.400 1.0327 + 1.600 0.0841 + 1.800 -0.5701 + 2.000 -0.7861 + 2.200 -0.8631 + 2.400 -0.6205 + 2.600 -0.4199 + 2.800 -0.4026 + 3.000 -0.4867 + 3.200 -0.5794 + 3.400 -0.5907 + 3.600 -0.5882 + 3.800 -0.5803 + 4.000 -0.5452 + 4.200 -0.5080 + 4.400 -0.4453 + 4.600 -0.3717 + 4.800 -0.2818 + 5.000 -0.2054 + 5.200 -0.1710 + 5.400 -0.1680 + 5.600 -0.1601 + 5.800 -0.1347 + 6.000 -0.1000 + 6.200 -0.0685 + 6.400 -0.0394 + 6.600 -0.0261 + 6.800 -0.0156 + 7.000 -0.0197 + 7.200 -0.0128 + 7.400 -0.0165 + 7.600 -0.0193 + 7.800 -0.0227 + 8.000 -0.0147 + 8.200 0.0105 + 8.400 0.0268 + 8.600 0.0183 + 8.800 0.0249 + 9.000 0.0210 + 9.200 0.0346 + 9.400 0.0516 + 9.600 0.0742 + 9.800 0.0756 +10.000 0.0694 +10.200 0.0638 +10.400 0.0689 +10.600 0.0737 +10.800 0.0781 +11.000 0.0689 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHP_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHP_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.1734 + 1.400 2.8416 + 1.600 2.3148 + 1.800 1.7935 + 2.000 1.2574 + 2.200 0.7323 + 2.400 0.2645 + 2.600 -0.2211 + 2.800 -0.9471 + 3.000 -1.2580 + 3.200 -1.1815 + 3.400 -0.9719 + 3.600 -0.7742 + 3.800 -0.6193 + 4.000 -0.5173 + 4.200 -0.5239 + 4.400 -0.5267 + 4.600 -0.4666 + 4.800 -0.3746 + 5.000 -0.2616 + 5.200 -0.1477 + 5.400 -0.0760 + 5.600 -0.0790 + 5.800 -0.1307 + 6.000 -0.1119 + 6.200 -0.0890 + 6.400 -0.0835 + 6.600 -0.0338 + 6.800 -0.0085 + 7.000 -0.0065 + 7.200 0.0039 + 7.400 -0.0014 + 7.600 -0.0253 + 7.800 -0.0616 + 8.000 -0.0560 + 8.200 -0.0298 + 8.400 -0.0089 + 8.600 0.0284 + 8.800 0.0733 + 9.000 0.0844 + 9.200 0.1293 + 9.400 0.1358 + 9.600 0.1240 + 9.800 0.0869 +10.000 0.0597 +10.200 0.0649 +10.400 0.0665 +10.600 0.0589 +10.800 0.0495 +11.000 0.0196 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHSA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHSA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHSD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHSD.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHV_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHV_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/HHZn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/HHZn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCBr.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCBr.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCC0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCC0.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCC3.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCC3.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCCF.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCCF.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCCL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCCL.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCCN.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCCN.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 2.9188 + 1.800 3.0996 + 2.000 3.1979 + 2.200 2.9400 + 2.400 2.3230 + 2.600 1.5560 + 2.800 0.8348 + 3.000 0.3045 + 3.200 0.0913 + 3.400 0.0534 + 3.600 -0.2503 + 3.800 -0.4232 + 4.000 -0.5076 + 4.200 -0.5208 + 4.400 -0.4855 + 4.600 -0.4014 + 4.800 -0.3392 + 5.000 -0.3272 + 5.200 -0.3334 + 5.400 -0.3271 + 5.600 -0.3900 + 5.800 -0.3634 + 6.000 -0.2711 + 6.200 -0.1966 + 6.400 -0.1316 + 6.600 -0.0502 + 6.800 -0.0084 + 7.000 0.0195 + 7.200 -0.0140 + 7.400 -0.0285 + 7.600 -0.0163 + 7.800 -0.0103 + 8.000 0.0591 + 8.200 0.1194 + 8.400 0.1719 + 8.600 0.1663 + 8.800 0.1314 + 9.000 0.1136 + 9.200 0.0887 + 9.400 0.0608 + 9.600 0.0486 + 9.800 0.0555 +10.000 0.0639 +10.200 0.0442 +10.400 0.0089 +10.600 -0.0319 +10.800 -0.0489 +11.000 -0.0092 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCCO.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCCO.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.6727 + 1.400 2.2683 + 1.600 2.3404 + 1.800 2.4838 + 2.000 2.5500 + 2.200 2.5017 + 2.400 2.1187 + 2.600 1.1689 + 2.800 0.7041 + 3.000 0.2091 + 3.200 -0.2935 + 3.400 -0.9879 + 3.600 -1.3184 + 3.800 -1.3596 + 4.000 -1.2353 + 4.200 -0.9753 + 4.400 -0.7697 + 4.600 -0.6251 + 4.800 -0.4986 + 5.000 -0.3928 + 5.200 -0.3308 + 5.400 -0.3128 + 5.600 -0.3482 + 5.800 -0.3879 + 6.000 -0.4071 + 6.200 -0.3841 + 6.400 -0.3707 + 6.600 -0.3380 + 6.800 -0.2661 + 7.000 -0.2024 + 7.200 -0.1643 + 7.400 -0.1686 + 7.600 -0.1655 + 7.800 -0.1528 + 8.000 -0.1058 + 8.200 -0.0606 + 8.400 -0.0021 + 8.600 0.0665 + 8.800 0.1595 + 9.000 0.2389 + 9.200 0.2974 + 9.400 0.2697 + 9.600 0.2235 + 9.800 0.1997 +10.000 0.2113 +10.200 0.2414 +10.400 0.2770 +10.600 0.2982 +10.800 0.3146 +11.000 0.3247 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCCP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCCP.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 2.9397 + 1.600 3.0962 + 1.800 3.0563 + 2.000 2.9963 + 2.200 2.6472 + 2.400 2.0230 + 2.600 1.2677 + 2.800 0.6058 + 3.000 0.2182 + 3.200 -0.0073 + 3.400 -0.2869 + 3.600 -0.4111 + 3.800 -0.6942 + 4.000 -0.7786 + 4.200 -0.7304 + 4.400 -0.6079 + 4.600 -0.5341 + 4.800 -0.5439 + 5.000 -0.5400 + 5.200 -0.5489 + 5.400 -0.4943 + 5.600 -0.4103 + 5.800 -0.3423 + 6.000 -0.3017 + 6.200 -0.2757 + 6.400 -0.2469 + 6.600 -0.2282 + 6.800 -0.2073 + 7.000 -0.1800 + 7.200 -0.1502 + 7.400 -0.1302 + 7.600 -0.1200 + 7.800 -0.1065 + 8.000 -0.0852 + 8.200 -0.0525 + 8.400 -0.0123 + 8.600 0.0312 + 8.800 0.0558 + 9.000 0.0765 + 9.200 0.0876 + 9.400 0.1149 + 9.600 0.1328 + 9.800 0.1492 +10.000 0.1517 +10.200 0.1436 +10.400 0.1323 +10.600 0.1327 +10.800 0.1368 +11.000 0.1476 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCCW.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCCW.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.5560 + 1.400 2.5749 + 1.600 2.1514 + 1.800 2.1020 + 2.000 2.1553 + 2.200 2.1913 + 2.400 1.8465 + 2.600 0.9644 + 2.800 0.6024 + 3.000 0.2288 + 3.200 -0.3405 + 3.400 -0.2146 + 3.600 -0.5022 + 3.800 -0.6852 + 4.000 -0.8487 + 4.200 -0.7989 + 4.400 -0.7303 + 4.600 -0.5769 + 4.800 -0.5207 + 5.000 -0.4971 + 5.200 -0.4802 + 5.400 -0.4193 + 5.600 -0.3767 + 5.800 -0.3242 + 6.000 -0.3391 + 6.200 -0.3178 + 6.400 -0.3210 + 6.600 -0.2638 + 6.800 -0.2134 + 7.000 -0.1749 + 7.200 -0.1445 + 7.400 -0.1329 + 7.600 -0.1466 + 7.800 -0.1227 + 8.000 -0.0936 + 8.200 -0.0572 + 8.400 -0.0368 + 8.600 -0.0029 + 8.800 -0.0042 + 9.000 0.0149 + 9.200 0.0280 + 9.400 0.0676 + 9.600 0.1063 + 9.800 0.1258 +10.000 0.1596 +10.200 0.1615 +10.400 0.1406 +10.600 0.1600 +10.800 0.1598 +11.000 0.2045 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCF_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCF_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCFe.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCFe.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCHL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCHL.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.5894 + 1.400 2.5579 + 1.600 2.5485 + 1.800 2.2747 + 2.000 1.7904 + 2.200 1.1652 + 2.400 0.4707 + 2.600 -0.3220 + 2.800 -0.2760 + 3.000 -0.1019 + 3.200 -0.2834 + 3.400 -0.4104 + 3.600 -0.4840 + 3.800 -0.5389 + 4.000 -0.5068 + 4.200 -0.4432 + 4.400 -0.3810 + 4.600 -0.3414 + 4.800 -0.3537 + 5.000 -0.3983 + 5.200 -0.4052 + 5.400 -0.3982 + 5.600 -0.3577 + 5.800 -0.3163 + 6.000 -0.2821 + 6.200 -0.2777 + 6.400 -0.2469 + 6.600 -0.1957 + 6.800 -0.1769 + 7.000 -0.1704 + 7.200 -0.1394 + 7.400 -0.1464 + 7.600 -0.1241 + 7.800 -0.0940 + 8.000 -0.0601 + 8.200 -0.0532 + 8.400 -0.0540 + 8.600 -0.0330 + 8.800 0.0097 + 9.000 0.0243 + 9.200 0.0453 + 9.400 0.0593 + 9.600 0.0741 + 9.800 0.0724 +10.000 0.0513 +10.200 0.0300 +10.400 0.0316 +10.600 0.0423 +10.800 0.1064 +11.000 0.1711 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCMg.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCMg.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCMn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCMn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCN0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCN0.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCNA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCNA.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCNC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCNC.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCND.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCND.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCNP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCNP.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCNR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCNR.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCNS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCNS.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCOA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCOA.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCOC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCOC.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCOD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCOD.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCOE.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCOE.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 2.8841 + 1.800 3.1327 + 2.000 3.2799 + 2.200 2.9707 + 2.400 2.0788 + 2.600 0.7826 + 2.800 -0.4684 + 3.000 -1.2313 + 3.200 -1.2427 + 3.400 -0.7176 + 3.600 -0.5150 + 3.800 -0.3657 + 4.000 -0.3026 + 4.200 -0.2832 + 4.400 -0.2283 + 4.600 -0.2260 + 4.800 -0.2989 + 5.000 -0.4616 + 5.200 -0.5755 + 5.400 -0.5522 + 5.600 -0.4917 + 5.800 -0.4418 + 6.000 -0.3813 + 6.200 -0.3737 + 6.400 -0.3736 + 6.600 -0.3407 + 6.800 -0.3051 + 7.000 -0.2779 + 7.200 -0.2485 + 7.400 -0.2119 + 7.600 -0.1387 + 7.800 -0.0889 + 8.000 -0.0408 + 8.200 0.0041 + 8.400 0.0337 + 8.600 0.0626 + 8.800 0.0627 + 9.000 0.0777 + 9.200 0.0873 + 9.400 0.0763 + 9.600 0.0612 + 9.800 0.0485 +10.000 0.0513 +10.200 0.0670 +10.400 0.1273 +10.600 0.1980 +10.800 0.2343 +11.000 0.2563 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCOR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCOR.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCOS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCOS.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0453 + 1.400 3.1198 + 1.600 2.9913 + 1.800 2.6700 + 2.000 2.0569 + 2.200 1.2047 + 2.400 0.2509 + 2.600 -0.5349 + 2.800 -0.9562 + 3.000 -1.1673 + 3.200 -1.0777 + 3.400 -0.8566 + 3.600 -0.7554 + 3.800 -0.7249 + 4.000 -0.7282 + 4.200 -0.6979 + 4.400 -0.6439 + 4.600 -0.6469 + 4.800 -0.6949 + 5.000 -0.7478 + 5.200 -0.7393 + 5.400 -0.6368 + 5.600 -0.4467 + 5.800 -0.2767 + 6.000 -0.1505 + 6.200 -0.0983 + 6.400 -0.0905 + 6.600 -0.1082 + 6.800 -0.1583 + 7.000 -0.1755 + 7.200 -0.1491 + 7.400 -0.1129 + 7.600 -0.0310 + 7.800 0.0431 + 8.000 0.0549 + 8.200 0.0539 + 8.400 0.0388 + 8.600 0.0469 + 8.800 0.0501 + 9.000 0.0714 + 9.200 0.1111 + 9.400 0.1360 + 9.600 0.1526 + 9.800 0.1941 +10.000 0.2081 +10.200 0.2162 +10.400 0.2213 +10.600 0.2331 +10.800 0.2351 +11.000 0.2415 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCP_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCP_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 2.9302 + 2.000 3.0522 + 2.200 3.2009 + 2.400 3.0366 + 2.600 2.4299 + 2.800 1.4806 + 3.000 0.4544 + 3.200 -0.4069 + 3.400 -0.9583 + 3.600 -1.1673 + 3.800 -1.3400 + 4.000 -1.4023 + 4.200 -1.2387 + 4.400 -0.9522 + 4.600 -0.6717 + 4.800 -0.4690 + 5.000 -0.3998 + 5.200 -0.4124 + 5.400 -0.4642 + 5.600 -0.4994 + 5.800 -0.4722 + 6.000 -0.4142 + 6.200 -0.3266 + 6.400 -0.2678 + 6.600 -0.2226 + 6.800 -0.1535 + 7.000 -0.0622 + 7.200 0.0025 + 7.400 0.0215 + 7.600 0.0003 + 7.800 -0.0262 + 8.000 -0.0384 + 8.200 -0.0250 + 8.400 -0.0482 + 8.600 -0.0457 + 8.800 -0.0257 + 9.000 0.0386 + 9.200 0.1000 + 9.400 0.1711 + 9.600 0.2037 + 9.800 0.2383 +10.000 0.2316 +10.200 0.2440 +10.400 0.2435 +10.600 0.2338 +10.800 0.2489 +11.000 0.3026 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCSA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCSA.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCSD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCSD.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCV_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCV_.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NCZn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NCZn.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDBr.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDBr.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDC0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDC0.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDC3.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDC3.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDCF.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDCF.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDCL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDCL.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDCN.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDCN.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 2.9527 + 1.600 3.0934 + 1.800 3.0413 + 2.000 2.8932 + 2.200 2.7550 + 2.400 2.4422 + 2.600 2.0595 + 2.800 1.7170 + 3.000 1.4472 + 3.200 1.1450 + 3.400 0.6440 + 3.600 0.3607 + 3.800 0.0732 + 4.000 -0.1413 + 4.200 -0.1027 + 4.400 -0.0170 + 4.600 0.0359 + 4.800 0.0342 + 5.000 -0.0023 + 5.200 -0.0345 + 5.400 -0.0621 + 5.600 -0.0887 + 5.800 -0.1095 + 6.000 -0.1105 + 6.200 -0.0897 + 6.400 -0.0858 + 6.600 -0.0873 + 6.800 -0.0559 + 7.000 -0.0395 + 7.200 -0.0395 + 7.400 -0.0338 + 7.600 -0.0469 + 7.800 -0.0578 + 8.000 -0.0648 + 8.200 -0.0539 + 8.400 -0.0400 + 8.600 -0.0427 + 8.800 -0.0449 + 9.000 -0.0435 + 9.200 -0.0347 + 9.400 -0.0183 + 9.600 -0.0231 + 9.800 -0.0271 +10.000 -0.0300 +10.200 -0.0350 +10.400 -0.0308 +10.600 -0.0194 +10.800 0.0041 +11.000 0.0287 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDCO.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDCO.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.6294 + 1.400 2.5310 + 1.600 2.6411 + 1.800 2.9368 + 2.000 2.9858 + 2.200 2.8909 + 2.400 2.3683 + 2.600 2.0588 + 2.800 1.7473 + 3.000 1.4032 + 3.200 1.0707 + 3.400 0.6151 + 3.600 0.1813 + 3.800 0.0360 + 4.000 -0.0548 + 4.200 0.0694 + 4.400 0.1736 + 4.600 0.1970 + 4.800 0.2266 + 5.000 0.1530 + 5.200 0.0606 + 5.400 -0.0055 + 5.600 0.0003 + 5.800 0.0323 + 6.000 0.0570 + 6.200 0.0947 + 6.400 0.0982 + 6.600 0.0462 + 6.800 0.0043 + 7.000 -0.0057 + 7.200 0.0018 + 7.400 0.0196 + 7.600 0.0290 + 7.800 0.0120 + 8.000 -0.0350 + 8.200 -0.0780 + 8.400 -0.0868 + 8.600 -0.0628 + 8.800 -0.0288 + 9.000 -0.0043 + 9.200 -0.0067 + 9.400 -0.0123 + 9.600 -0.0207 + 9.800 -0.0353 +10.000 -0.0479 +10.200 -0.0555 +10.400 -0.0592 +10.600 -0.0517 +10.800 -0.0409 +11.000 -0.0271 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDCP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDCP.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.5296 + 1.400 2.4248 + 1.600 2.6501 + 1.800 2.8516 + 2.000 2.8867 + 2.200 2.6945 + 2.400 2.0566 + 2.600 1.7092 + 2.800 1.4380 + 3.000 1.3211 + 3.200 1.1821 + 3.400 0.8358 + 3.600 0.5654 + 3.800 0.3255 + 4.000 0.1013 + 4.200 0.0059 + 4.400 0.0243 + 4.600 0.0378 + 4.800 0.0203 + 5.000 -0.0110 + 5.200 -0.0141 + 5.400 -0.0157 + 5.600 -0.0103 + 5.800 0.0092 + 6.000 0.0273 + 6.200 0.0232 + 6.400 0.0127 + 6.600 0.0120 + 6.800 0.0118 + 7.000 0.0122 + 7.200 0.0140 + 7.400 0.0006 + 7.600 -0.0119 + 7.800 -0.0286 + 8.000 -0.0282 + 8.200 -0.0260 + 8.400 -0.0230 + 8.600 -0.0247 + 8.800 -0.0314 + 9.000 -0.0354 + 9.200 -0.0434 + 9.400 -0.0487 + 9.600 -0.0516 + 9.800 -0.0567 +10.000 -0.0539 +10.200 -0.0448 +10.400 -0.0359 +10.600 -0.0291 +10.800 -0.0188 +11.000 -0.0078 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDCW.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDCW.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.6148 + 1.400 2.3863 + 1.600 2.5484 + 1.800 2.6073 + 2.000 2.6067 + 2.200 2.5055 + 2.400 1.9848 + 2.600 1.7565 + 2.800 1.6101 + 3.000 1.3723 + 3.200 1.2632 + 3.400 0.8230 + 3.600 0.5600 + 3.800 0.2565 + 4.000 0.0409 + 4.200 0.0299 + 4.400 0.1116 + 4.600 0.1042 + 4.800 0.1061 + 5.000 0.0584 + 5.200 -0.0025 + 5.400 -0.0079 + 5.600 -0.0091 + 5.800 -0.0146 + 6.000 0.0051 + 6.200 0.0271 + 6.400 0.0345 + 6.600 0.0441 + 6.800 0.0480 + 7.000 0.0490 + 7.200 0.0395 + 7.400 0.0238 + 7.600 0.0064 + 7.800 -0.0053 + 8.000 -0.0114 + 8.200 -0.0062 + 8.400 -0.0066 + 8.600 -0.0153 + 8.800 -0.0277 + 9.000 -0.0350 + 9.200 -0.0448 + 9.400 -0.0474 + 9.600 -0.0510 + 9.800 -0.0539 +10.000 -0.0639 +10.200 -0.0644 +10.400 -0.0561 +10.600 -0.0477 +10.800 -0.0321 +11.000 -0.0203 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDF_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDF_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 2.8915 + 2.200 3.1596 + 2.400 3.2387 + 2.600 2.8652 + 2.800 2.0772 + 3.000 1.2547 + 3.200 0.6463 + 3.400 0.3478 + 3.600 0.5495 + 3.800 0.8663 + 4.000 0.6608 + 4.200 0.4702 + 4.400 0.2394 + 4.600 0.1752 + 4.800 0.2437 + 5.000 0.3728 + 5.200 0.5081 + 5.400 0.4275 + 5.600 0.2642 + 5.800 0.1277 + 6.000 0.0728 + 6.200 0.1757 + 6.400 0.1914 + 6.600 0.1481 + 6.800 0.1117 + 7.000 0.0331 + 7.200 0.0011 + 7.400 0.0021 + 7.600 -0.0652 + 7.800 -0.0937 + 8.000 -0.1263 + 8.200 -0.1243 + 8.400 -0.1247 + 8.600 -0.0926 + 8.800 -0.0774 + 9.000 -0.0923 + 9.200 -0.0991 + 9.400 -0.0855 + 9.600 -0.0732 + 9.800 -0.0460 +10.000 -0.0224 +10.200 0.0047 +10.400 0.0067 +10.600 -0.0005 +10.800 -0.0568 +11.000 -0.0842 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDFe.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDFe.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDHL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDHL.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDMg.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDMg.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDMn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDMn.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDN0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDN0.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDNA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDNA.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDNC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDNC.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDND.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDND.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 2.9522 + 1.800 3.0773 + 2.000 3.0507 + 2.200 2.9839 + 2.400 2.7005 + 2.600 2.2282 + 2.800 1.7610 + 3.000 1.3050 + 3.200 0.8803 + 3.400 0.5722 + 3.600 0.2363 + 3.800 0.1682 + 4.000 0.0978 + 4.200 0.1491 + 4.400 0.1923 + 4.600 0.0147 + 4.800 -0.1128 + 5.000 -0.1255 + 5.200 -0.0864 + 5.400 -0.0075 + 5.600 0.0489 + 5.800 0.0821 + 6.000 0.0576 + 6.200 0.0054 + 6.400 0.0495 + 6.600 0.0534 + 6.800 0.0580 + 7.000 0.0869 + 7.200 0.0952 + 7.400 0.0943 + 7.600 0.0549 + 7.800 0.0244 + 8.000 -0.0082 + 8.200 -0.0256 + 8.400 -0.0249 + 8.600 -0.0250 + 8.800 -0.0248 + 9.000 -0.0185 + 9.200 -0.0277 + 9.400 -0.0215 + 9.600 -0.0272 + 9.800 -0.0425 +10.000 -0.0476 +10.200 -0.0332 +10.400 -0.0266 +10.600 -0.0179 +10.800 -0.0242 +11.000 -0.0524 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDNP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDNP.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDNR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDNR.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 2.9784 + 1.600 2.9809 + 1.800 3.1073 + 2.000 3.0597 + 2.200 2.8556 + 2.400 2.3130 + 2.600 1.5104 + 2.800 0.7197 + 3.000 0.1919 + 3.200 -0.0040 + 3.400 0.0243 + 3.600 0.0845 + 3.800 0.1848 + 4.000 0.0907 + 4.200 0.0026 + 4.400 -0.0645 + 4.600 -0.1205 + 4.800 -0.1194 + 5.000 -0.0599 + 5.200 -0.0192 + 5.400 -0.0361 + 5.600 -0.0619 + 5.800 -0.0767 + 6.000 -0.0654 + 6.200 -0.0394 + 6.400 0.0031 + 6.600 0.0011 + 6.800 -0.0267 + 7.000 -0.0668 + 7.200 -0.0752 + 7.400 -0.0860 + 7.600 -0.0740 + 7.800 -0.0584 + 8.000 -0.0373 + 8.200 -0.0362 + 8.400 -0.0329 + 8.600 -0.0335 + 8.800 -0.0446 + 9.000 -0.0607 + 9.200 -0.0610 + 9.400 -0.0602 + 9.600 -0.0603 + 9.800 -0.0610 +10.000 -0.0436 +10.200 -0.0150 +10.400 0.0087 +10.600 0.0311 +10.800 0.0395 +11.000 0.0426 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDNS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDNS.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.3007 + 1.400 2.1667 + 1.600 2.3007 + 1.800 2.5835 + 2.000 3.1630 + 2.200 3.3528 + 2.400 2.8534 + 2.600 2.5635 + 2.800 1.9379 + 3.000 1.2512 + 3.200 0.6765 + 3.400 0.3596 + 3.600 0.2493 + 3.800 0.0682 + 4.000 0.1199 + 4.200 0.1020 + 4.400 0.1035 + 4.600 0.1117 + 4.800 0.0876 + 5.000 0.0757 + 5.200 0.0436 + 5.400 0.0753 + 5.600 0.1062 + 5.800 0.1036 + 6.000 0.0578 + 6.200 0.0611 + 6.400 0.0712 + 6.600 0.0965 + 6.800 0.0932 + 7.000 0.0876 + 7.200 0.0655 + 7.400 0.0162 + 7.600 0.0058 + 7.800 0.0071 + 8.000 -0.0381 + 8.200 -0.0711 + 8.400 -0.0753 + 8.600 -0.0523 + 8.800 -0.0312 + 9.000 -0.0326 + 9.200 -0.0169 + 9.400 -0.0513 + 9.600 -0.0442 + 9.800 -0.0574 +10.000 -0.0607 +10.200 -0.0533 +10.400 -0.0275 +10.600 -0.0127 +10.800 -0.0244 +11.000 -0.0452 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDOA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDOA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 2.9432 + 1.600 3.0511 + 1.800 3.1280 + 2.000 3.0404 + 2.200 2.6236 + 2.400 1.8023 + 2.600 0.8099 + 2.800 -0.0255 + 3.000 -0.4053 + 3.200 -0.3713 + 3.400 -0.1972 + 3.600 0.0669 + 3.800 0.2092 + 4.000 0.2359 + 4.200 0.1972 + 4.400 0.0985 + 4.600 -0.0018 + 4.800 -0.0734 + 5.000 -0.0286 + 5.200 0.0226 + 5.400 0.0876 + 5.600 0.1074 + 5.800 0.1255 + 6.000 0.1439 + 6.200 0.1385 + 6.400 0.0965 + 6.600 0.0439 + 6.800 -0.0100 + 7.000 -0.0379 + 7.200 -0.0462 + 7.400 -0.0238 + 7.600 -0.0185 + 7.800 -0.0162 + 8.000 -0.0137 + 8.200 -0.0135 + 8.400 -0.0117 + 8.600 -0.0177 + 8.800 -0.0289 + 9.000 -0.0362 + 9.200 -0.0377 + 9.400 -0.0430 + 9.600 -0.0450 + 9.800 -0.0382 +10.000 -0.0239 +10.200 -0.0235 +10.400 -0.0223 +10.600 -0.0205 +10.800 -0.0284 +11.000 -0.0318 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDOC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDOC.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.7413 + 1.400 2.6812 + 1.600 2.6965 + 1.800 2.9396 + 2.000 3.1828 + 2.200 3.0542 + 2.400 2.2938 + 2.600 1.3990 + 2.800 0.5121 + 3.000 -0.0350 + 3.200 -0.0750 + 3.400 0.2210 + 3.600 0.4051 + 3.800 0.4373 + 4.000 0.3346 + 4.200 0.2299 + 4.400 0.1414 + 4.600 0.0391 + 4.800 -0.0240 + 5.000 -0.0521 + 5.200 -0.0312 + 5.400 0.0263 + 5.600 0.0858 + 5.800 0.1290 + 6.000 0.1156 + 6.200 0.0921 + 6.400 0.0666 + 6.600 0.0330 + 6.800 -0.0063 + 7.000 -0.0342 + 7.200 -0.0415 + 7.400 -0.0440 + 7.600 -0.0387 + 7.800 -0.0433 + 8.000 -0.0334 + 8.200 -0.0191 + 8.400 0.0039 + 8.600 0.0092 + 8.800 -0.0064 + 9.000 -0.0348 + 9.200 -0.0533 + 9.400 -0.0455 + 9.600 -0.0238 + 9.800 -0.0137 +10.000 -0.0102 +10.200 -0.0218 +10.400 -0.0285 +10.600 -0.0310 +10.800 -0.0291 +11.000 -0.0262 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDOD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDOD.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.9581 + 1.400 2.8511 + 1.600 2.8982 + 1.800 2.9509 + 2.000 2.9545 + 2.200 2.7260 + 2.400 2.1432 + 2.600 1.2734 + 2.800 0.5214 + 3.000 0.0259 + 3.200 -0.0655 + 3.400 -0.0214 + 3.600 0.1175 + 3.800 0.1606 + 4.000 0.1385 + 4.200 0.1018 + 4.400 0.0632 + 4.600 0.0239 + 4.800 -0.0020 + 5.000 -0.0118 + 5.200 0.0116 + 5.400 0.0529 + 5.600 0.0635 + 5.800 0.0526 + 6.000 0.0303 + 6.200 0.0094 + 6.400 0.0071 + 6.600 0.0044 + 6.800 0.0018 + 7.000 -0.0075 + 7.200 -0.0205 + 7.400 -0.0297 + 7.600 -0.0379 + 7.800 -0.0447 + 8.000 -0.0417 + 8.200 -0.0316 + 8.400 -0.0243 + 8.600 -0.0351 + 8.800 -0.0424 + 9.000 -0.0462 + 9.200 -0.0461 + 9.400 -0.0452 + 9.600 -0.0457 + 9.800 -0.0454 +10.000 -0.0440 +10.200 -0.0321 +10.400 -0.0180 +10.600 -0.0151 +10.800 -0.0140 +11.000 -0.0114 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDOE.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDOE.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDOR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDOR.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDOS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDOS.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDP_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDP_.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDSA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDSA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.8643 + 1.400 3.1909 + 1.600 3.3374 + 1.800 2.9021 + 2.000 1.5622 + 2.200 0.8191 + 2.400 0.1562 + 2.600 0.4871 + 2.800 1.3942 + 3.000 2.1808 + 3.200 1.9087 + 3.400 1.2791 + 3.600 0.6331 + 3.800 0.3999 + 4.000 -0.1045 + 4.200 0.0942 + 4.400 0.0550 + 4.600 0.1407 + 4.800 0.2938 + 5.000 0.3087 + 5.200 0.2610 + 5.400 0.2114 + 5.600 0.1936 + 5.800 0.1525 + 6.000 0.1180 + 6.200 0.1045 + 6.400 0.1887 + 6.600 0.2489 + 6.800 0.3174 + 7.000 0.2316 + 7.200 0.1082 + 7.400 -0.0627 + 7.600 -0.0866 + 7.800 -0.0333 + 8.000 -0.0310 + 8.200 -0.0717 + 8.400 -0.1657 + 8.600 -0.2125 + 8.800 -0.1889 + 9.000 -0.1521 + 9.200 -0.1140 + 9.400 -0.1217 + 9.600 -0.1489 + 9.800 -0.1518 +10.000 -0.1186 +10.200 -0.0679 +10.400 -0.0456 +10.600 -0.0062 +10.800 0.0291 +11.000 0.0589 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDSD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDSD.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDV_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDV_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NDZn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NDZn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRBr.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRBr.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRC0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRC0.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRC3.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRC3.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.4628 + 1.400 2.4288 + 1.600 2.4137 + 1.800 1.7012 + 2.000 1.4598 + 2.200 1.4151 + 2.400 1.2978 + 2.600 0.7992 + 2.800 1.1287 + 3.000 1.1546 + 3.200 0.5015 + 3.400 0.0619 + 3.600 0.0431 + 3.800 -0.4926 + 4.000 -0.7659 + 4.200 -0.8146 + 4.400 -0.7256 + 4.600 -0.6679 + 4.800 -0.5629 + 5.000 -0.5591 + 5.200 -0.5173 + 5.400 -0.4613 + 5.600 -0.4330 + 5.800 -0.4463 + 6.000 -0.4562 + 6.200 -0.4723 + 6.400 -0.3455 + 6.600 -0.2086 + 6.800 -0.1165 + 7.000 -0.0814 + 7.200 -0.0578 + 7.400 -0.0221 + 7.600 -0.0149 + 7.800 0.0419 + 8.000 0.0958 + 8.200 0.0692 + 8.400 0.0645 + 8.600 0.0607 + 8.800 0.0846 + 9.000 0.1100 + 9.200 0.1236 + 9.400 0.1647 + 9.600 0.1750 + 9.800 0.1905 +10.000 0.2153 +10.200 0.1788 +10.400 0.1332 +10.600 0.0358 +10.800 -0.0166 +11.000 0.0031 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRCF.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRCF.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.8908 + 1.400 2.7472 + 1.600 2.2021 + 1.800 1.2399 + 2.000 0.4189 + 2.200 0.0360 + 2.400 0.0458 + 2.600 0.1286 + 2.800 0.7516 + 3.000 0.6159 + 3.200 0.2901 + 3.400 0.0119 + 3.600 -0.0986 + 3.800 -0.2838 + 4.000 -0.4300 + 4.200 -0.4824 + 4.400 -0.4747 + 4.600 -0.4805 + 4.800 -0.4550 + 5.000 -0.3934 + 5.200 -0.4187 + 5.400 -0.4161 + 5.600 -0.4065 + 5.800 -0.4206 + 6.000 -0.4072 + 6.200 -0.3574 + 6.400 -0.2843 + 6.600 -0.2523 + 6.800 -0.2432 + 7.000 -0.2129 + 7.200 -0.2324 + 7.400 -0.2136 + 7.600 -0.1795 + 7.800 -0.1388 + 8.000 -0.1426 + 8.200 -0.1221 + 8.400 -0.1080 + 8.600 -0.0557 + 8.800 0.0034 + 9.000 0.0478 + 9.200 0.1004 + 9.400 0.1329 + 9.600 0.1497 + 9.800 0.1704 +10.000 0.1551 +10.200 0.1565 +10.400 0.1146 +10.600 0.0987 +10.800 0.1453 +11.000 0.1847 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRCL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRCL.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRCN.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRCN.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 2.8865 + 2.000 3.1749 + 2.200 3.2036 + 2.400 2.8767 + 2.600 2.1334 + 2.800 1.2457 + 3.000 0.3700 + 3.200 -0.2564 + 3.400 -0.4850 + 3.600 -0.4943 + 3.800 -0.7210 + 4.000 -0.6330 + 4.200 -0.5007 + 4.400 -0.3344 + 4.600 -0.3173 + 4.800 -0.3423 + 5.000 -0.4107 + 5.200 -0.4323 + 5.400 -0.3470 + 5.600 -0.3028 + 5.800 -0.2662 + 6.000 -0.2224 + 6.200 -0.2272 + 6.400 -0.2150 + 6.600 -0.1867 + 6.800 -0.1661 + 7.000 -0.1431 + 7.200 -0.0688 + 7.400 -0.0837 + 7.600 -0.1244 + 7.800 -0.1602 + 8.000 -0.1191 + 8.200 -0.0482 + 8.400 0.0265 + 8.600 0.0782 + 8.800 0.0230 + 9.000 -0.0413 + 9.200 -0.0152 + 9.400 -0.0004 + 9.600 0.0627 + 9.800 0.1484 +10.000 0.1997 +10.200 0.2721 +10.400 0.3130 +10.600 0.2575 +10.800 0.1305 +11.000 0.0323 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRCO.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRCO.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRCP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRCP.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRCW.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRCW.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRF_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRF_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRFe.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRFe.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRHL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRHL.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.8723 + 1.400 3.1789 + 1.600 3.2909 + 1.800 2.8388 + 2.000 1.9721 + 2.200 0.8838 + 2.400 -0.0136 + 2.600 -0.5192 + 2.800 -0.4840 + 3.000 -0.1473 + 3.200 -0.2662 + 3.400 -0.2744 + 3.600 -0.1850 + 3.800 -0.2465 + 4.000 -0.3012 + 4.200 -0.3766 + 4.400 -0.3601 + 4.600 -0.3654 + 4.800 -0.3236 + 5.000 -0.2793 + 5.200 -0.2529 + 5.400 -0.3051 + 5.600 -0.2252 + 5.800 -0.1681 + 6.000 -0.0682 + 6.200 -0.0702 + 6.400 -0.0669 + 6.600 -0.1163 + 6.800 -0.1639 + 7.000 -0.2280 + 7.200 -0.2029 + 7.400 -0.1746 + 7.600 -0.1169 + 7.800 -0.1853 + 8.000 -0.1098 + 8.200 -0.0677 + 8.400 0.0084 + 8.600 0.0331 + 8.800 0.0265 + 9.000 -0.0069 + 9.200 -0.0428 + 9.400 -0.0565 + 9.600 0.0343 + 9.800 0.0654 +10.000 0.0875 +10.200 0.0883 +10.400 0.0898 +10.600 0.0777 +10.800 0.0798 +11.000 0.0713 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRMg.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRMg.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRMn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRMn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRN0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRN0.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRNA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRNA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRNC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRNC.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 2.8965 + 1.600 3.1600 + 1.800 3.2102 + 2.000 2.8073 + 2.200 2.2582 + 2.400 1.4328 + 2.600 0.7244 + 2.800 0.2235 + 3.000 0.0083 + 3.200 -0.0594 + 3.400 -0.4379 + 3.600 -0.6489 + 3.800 -0.7550 + 4.000 -0.8462 + 4.200 -0.5958 + 4.400 -0.3480 + 4.600 -0.1496 + 4.800 -0.0860 + 5.000 -0.1485 + 5.200 -0.3197 + 5.400 -0.3577 + 5.600 -0.3264 + 5.800 -0.2906 + 6.000 -0.2907 + 6.200 -0.2093 + 6.400 -0.1613 + 6.600 -0.0636 + 6.800 -0.0266 + 7.000 0.0280 + 7.200 0.0376 + 7.400 0.0269 + 7.600 0.0329 + 7.800 -0.0013 + 8.000 -0.0690 + 8.200 -0.0162 + 8.400 -0.0156 + 8.600 -0.0027 + 8.800 -0.0290 + 9.000 -0.0571 + 9.200 -0.0074 + 9.400 0.0163 + 9.600 0.0661 + 9.800 0.0682 +10.000 0.0493 +10.200 0.0473 +10.400 0.0873 +10.600 0.1211 +10.800 0.0893 +11.000 0.0604 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRND.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRND.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.8389 + 1.400 3.2805 + 1.600 3.2447 + 1.800 2.7396 + 2.000 1.8452 + 2.200 0.7725 + 2.400 -0.2534 + 2.600 -0.9387 + 2.800 -1.0709 + 3.000 -0.7645 + 3.200 -1.0315 + 3.400 -0.7090 + 3.600 -0.4359 + 3.800 -0.1933 + 4.000 -0.0564 + 4.200 -0.0888 + 4.400 -0.2562 + 4.600 -0.5314 + 4.800 -0.7078 + 5.000 -0.4631 + 5.200 -0.3831 + 5.400 -0.3187 + 5.600 -0.3338 + 5.800 -0.4064 + 6.000 -0.3786 + 6.200 -0.2854 + 6.400 -0.0574 + 6.600 0.1156 + 6.800 0.0487 + 7.000 0.1139 + 7.200 -0.0214 + 7.400 -0.2257 + 7.600 -0.2760 + 7.800 -0.2478 + 8.000 -0.0974 + 8.200 0.0157 + 8.400 0.0233 + 8.600 -0.0691 + 8.800 -0.2365 + 9.000 -0.2001 + 9.200 -0.0709 + 9.400 0.0362 + 9.600 0.1057 + 9.800 0.0950 +10.000 0.0607 +10.200 0.1834 +10.400 0.3111 +10.600 0.3436 +10.800 0.2897 +11.000 0.2147 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRNP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRNP.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.8381 + 1.400 3.4047 + 1.600 3.0899 + 1.800 2.3275 + 2.000 2.0842 + 2.200 2.2100 + 2.400 1.4560 + 2.600 1.1806 + 2.800 1.1279 + 3.000 1.0927 + 3.200 0.3741 + 3.400 0.5697 + 3.600 0.5654 + 3.800 -0.0907 + 4.000 -0.4069 + 4.200 0.1862 + 4.400 0.1505 + 4.600 0.0310 + 4.800 -0.1905 + 5.000 -0.2724 + 5.200 -0.3197 + 5.400 -0.1993 + 5.600 -0.0391 + 5.800 -0.1425 + 6.000 -0.2419 + 6.200 -0.3257 + 6.400 -0.3116 + 6.600 -0.3323 + 6.800 -0.2908 + 7.000 -0.1928 + 7.200 -0.2317 + 7.400 -0.2533 + 7.600 -0.2185 + 7.800 -0.2667 + 8.000 -0.2187 + 8.200 -0.1895 + 8.400 -0.1310 + 8.600 -0.0995 + 8.800 -0.0835 + 9.000 -0.0092 + 9.200 0.0656 + 9.400 0.1560 + 9.600 0.3144 + 9.800 0.3388 +10.000 0.2913 +10.200 0.2179 +10.400 0.1344 +10.600 0.0575 +10.800 0.0262 +11.000 0.0712 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRNR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRNR.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.8704 + 1.400 3.2089 + 1.600 3.2399 + 1.800 2.7722 + 2.000 2.0377 + 2.200 1.1680 + 2.400 0.2817 + 2.600 -0.4888 + 2.800 -0.8403 + 3.000 -0.8358 + 3.200 -1.0584 + 3.400 -0.7620 + 3.600 -0.3837 + 3.800 -0.2607 + 4.000 -0.3185 + 4.200 -0.5099 + 4.400 -0.6273 + 4.600 -0.7239 + 4.800 -0.6471 + 5.000 -0.4779 + 5.200 -0.3175 + 5.400 -0.1936 + 5.600 -0.1590 + 5.800 -0.2156 + 6.000 -0.2426 + 6.200 -0.2548 + 6.400 -0.2324 + 6.600 -0.1839 + 6.800 -0.1077 + 7.000 -0.0343 + 7.200 -0.0167 + 7.400 -0.0381 + 7.600 -0.0779 + 7.800 -0.1000 + 8.000 -0.0707 + 8.200 -0.0149 + 8.400 -0.0115 + 8.600 0.0172 + 8.800 -0.0390 + 9.000 -0.0122 + 9.200 0.0444 + 9.400 0.1428 + 9.600 0.2255 + 9.800 0.2836 +10.000 0.2748 +10.200 0.2256 +10.400 0.1193 +10.600 0.0740 +10.800 0.0592 +11.000 0.0736 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRNS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRNS.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NROA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NROA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.8758 + 1.400 3.1657 + 1.600 3.2908 + 1.800 2.8596 + 2.000 2.0027 + 2.200 0.8956 + 2.400 -0.0946 + 2.600 -0.7167 + 2.800 -0.8614 + 3.000 -0.7133 + 3.200 -0.9022 + 3.400 -0.8898 + 3.600 -0.7549 + 3.800 -0.7224 + 4.000 -0.6570 + 4.200 -0.7027 + 4.400 -0.6963 + 4.600 -0.6452 + 4.800 -0.5239 + 5.000 -0.4525 + 5.200 -0.4298 + 5.400 -0.3678 + 5.600 -0.2682 + 5.800 -0.1988 + 6.000 -0.1067 + 6.200 -0.0363 + 6.400 -0.0279 + 6.600 -0.0588 + 6.800 -0.0934 + 7.000 -0.1594 + 7.200 -0.1590 + 7.400 -0.1595 + 7.600 -0.1494 + 7.800 -0.1234 + 8.000 -0.1520 + 8.200 -0.1047 + 8.400 -0.0245 + 8.600 0.0720 + 8.800 0.0828 + 9.000 -0.0089 + 9.200 -0.0216 + 9.400 -0.0131 + 9.600 0.0310 + 9.800 0.1212 +10.000 0.1383 +10.200 0.0794 +10.400 0.0966 +10.600 0.1272 +10.800 0.1988 +11.000 0.2479 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NROC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NROC.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.8584 + 1.400 3.2043 + 1.600 3.3092 + 1.800 2.8054 + 2.000 1.8891 + 2.200 0.7325 + 2.400 -0.3146 + 2.600 -0.9240 + 2.800 -0.9909 + 3.000 -0.6753 + 3.200 -0.8024 + 3.400 -0.7259 + 3.600 -0.6136 + 3.800 -0.6075 + 4.000 -0.5930 + 4.200 -0.6211 + 4.400 -0.6451 + 4.600 -0.6617 + 4.800 -0.6415 + 5.000 -0.5427 + 5.200 -0.4669 + 5.400 -0.3811 + 5.600 -0.3211 + 5.800 -0.3115 + 6.000 -0.2706 + 6.200 -0.2140 + 6.400 -0.1130 + 6.600 -0.0465 + 6.800 0.0300 + 7.000 0.0758 + 7.200 0.0684 + 7.400 0.0289 + 7.600 -0.0060 + 7.800 -0.0171 + 8.000 0.0008 + 8.200 0.0390 + 8.400 0.0947 + 8.600 0.0913 + 8.800 0.0464 + 9.000 -0.0266 + 9.200 -0.0834 + 9.400 -0.0895 + 9.600 -0.0357 + 9.800 0.0473 +10.000 0.0915 +10.200 0.1302 +10.400 0.1688 +10.600 0.1954 +10.800 0.2015 +11.000 0.2382 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NROD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NROD.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.5118 + 1.400 2.5458 + 1.600 2.3288 + 1.800 1.8730 + 2.000 1.2665 + 2.200 0.4734 + 2.400 -0.5766 + 2.600 -0.8052 + 2.800 -0.7603 + 3.000 -0.8786 + 3.200 -0.8878 + 3.400 -0.7068 + 3.600 -0.5044 + 3.800 -0.3585 + 4.000 -0.2963 + 4.200 -0.3488 + 4.400 -0.5081 + 4.600 -0.7117 + 4.800 -0.7819 + 5.000 -0.6951 + 5.200 -0.5177 + 5.400 -0.3594 + 5.600 -0.2802 + 5.800 -0.2814 + 6.000 -0.3168 + 6.200 -0.3308 + 6.400 -0.2671 + 6.600 -0.1968 + 6.800 -0.1221 + 7.000 -0.0903 + 7.200 -0.1422 + 7.400 -0.1800 + 7.600 -0.1883 + 7.800 -0.1673 + 8.000 -0.1186 + 8.200 -0.1187 + 8.400 -0.1232 + 8.600 -0.1248 + 8.800 -0.1262 + 9.000 -0.0547 + 9.200 -0.0050 + 9.400 0.0759 + 9.600 0.1448 + 9.800 0.1814 +10.000 0.2349 +10.200 0.2294 +10.400 0.2074 +10.600 0.1973 +10.800 0.1941 +11.000 0.2230 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NROE.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NROE.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.1627 + 1.400 3.3014 + 1.600 2.8898 + 1.800 1.9326 + 2.000 0.8137 + 2.200 0.0112 + 2.400 -0.2573 + 2.600 0.0668 + 2.800 0.5820 + 3.000 0.3900 + 3.200 0.0914 + 3.400 -0.1860 + 3.600 -0.2973 + 3.800 -0.2503 + 4.000 -0.1684 + 4.200 -0.0550 + 4.400 -0.1153 + 4.600 -0.1922 + 4.800 -0.2322 + 5.000 -0.3538 + 5.200 -0.4393 + 5.400 -0.5464 + 5.600 -0.5995 + 5.800 -0.5530 + 6.000 -0.4648 + 6.200 -0.3475 + 6.400 -0.2986 + 6.600 -0.2817 + 6.800 -0.3083 + 7.000 -0.3114 + 7.200 -0.2576 + 7.400 -0.2557 + 7.600 -0.2393 + 7.800 -0.2156 + 8.000 -0.1348 + 8.200 -0.0940 + 8.400 -0.0400 + 8.600 -0.0010 + 8.800 0.0072 + 9.000 0.0045 + 9.200 0.0156 + 9.400 0.0648 + 9.600 0.1267 + 9.800 0.1296 +10.000 0.1209 +10.200 0.0371 +10.400 0.0403 +10.600 0.1088 +10.800 0.2198 +11.000 0.3132 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NROR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NROR.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NROS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NROS.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.1849 + 1.400 3.0059 + 1.600 2.4002 + 1.800 1.4795 + 2.000 0.6155 + 2.200 -0.0748 + 2.400 -0.3904 + 2.600 -0.3842 + 2.800 -0.5217 + 3.000 -0.6245 + 3.200 -0.6673 + 3.400 -0.5910 + 3.600 -0.4112 + 3.800 -0.3839 + 4.000 -0.3247 + 4.200 -0.3596 + 4.400 -0.4945 + 4.600 -0.6053 + 4.800 -0.6409 + 5.000 -0.6269 + 5.200 -0.5224 + 5.400 -0.4088 + 5.600 -0.2707 + 5.800 -0.2434 + 6.000 -0.2160 + 6.200 -0.1600 + 6.400 -0.1339 + 6.600 -0.1036 + 6.800 -0.0836 + 7.000 -0.1162 + 7.200 -0.1340 + 7.400 -0.1355 + 7.600 -0.0816 + 7.800 0.0057 + 8.000 0.0467 + 8.200 0.0803 + 8.400 0.0758 + 8.600 0.0928 + 8.800 0.0628 + 9.000 0.0626 + 9.200 0.1270 + 9.400 0.1250 + 9.600 0.0677 + 9.800 0.0685 +10.000 0.0843 +10.200 0.1082 +10.400 0.1248 +10.600 0.1482 +10.800 0.1346 +11.000 0.0973 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRP_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRP_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.1990 + 1.400 3.2910 + 1.600 2.9948 + 1.800 1.5607 + 2.000 0.6120 + 2.200 0.1979 + 2.400 0.1756 + 2.600 0.6258 + 2.800 1.1438 + 3.000 0.8253 + 3.200 0.1743 + 3.400 -0.4814 + 3.600 -0.4376 + 3.800 -0.8846 + 4.000 -0.9370 + 4.200 -0.6181 + 4.400 -0.4268 + 4.600 -0.2740 + 4.800 -0.2366 + 5.000 -0.1985 + 5.200 -0.2689 + 5.400 -0.3745 + 5.600 -0.4805 + 5.800 -0.5708 + 6.000 -0.4900 + 6.200 -0.2922 + 6.400 -0.1394 + 6.600 0.0158 + 6.800 0.0375 + 7.000 -0.0124 + 7.200 -0.0198 + 7.400 0.0498 + 7.600 0.1222 + 7.800 0.1554 + 8.000 0.2105 + 8.200 0.1520 + 8.400 0.0094 + 8.600 -0.0683 + 8.800 -0.0915 + 9.000 -0.0769 + 9.200 0.0006 + 9.400 0.0576 + 9.600 0.0985 + 9.800 0.1433 +10.000 0.1664 +10.200 0.1980 +10.400 0.1785 +10.600 0.1732 +10.800 0.1078 +11.000 0.0366 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRSA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRSA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRSD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRSD.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRV_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRV_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/NRZn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/NRZn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OABr.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OABr.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OAC0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OAC0.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OAC3.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OAC3.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OACF.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OACF.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.9771 + 1.400 2.9364 + 1.600 3.0696 + 1.800 3.0080 + 2.000 2.5047 + 2.200 1.9017 + 2.400 1.4262 + 2.600 1.2214 + 2.800 1.1855 + 3.000 1.2897 + 3.200 1.1136 + 3.400 0.5787 + 3.600 0.1730 + 3.800 0.1065 + 4.000 0.1413 + 4.200 0.2215 + 4.400 0.2727 + 4.600 0.3044 + 4.800 0.3008 + 5.000 0.2972 + 5.200 0.2892 + 5.400 0.2650 + 5.600 0.2245 + 5.800 0.1925 + 6.000 0.1806 + 6.200 0.1567 + 6.400 0.1386 + 6.600 0.1148 + 6.800 0.0792 + 7.000 0.0347 + 7.200 -0.0080 + 7.400 -0.0482 + 7.600 -0.0643 + 7.800 -0.0677 + 8.000 -0.0621 + 8.200 -0.0613 + 8.400 -0.0576 + 8.600 -0.0588 + 8.800 -0.0590 + 9.000 -0.0541 + 9.200 -0.0534 + 9.400 -0.0481 + 9.600 -0.0405 + 9.800 -0.0352 +10.000 -0.0315 +10.200 -0.0377 +10.400 -0.0426 +10.600 -0.0433 +10.800 -0.0439 +11.000 -0.0396 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OACL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OACL.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OACN.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OACN.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.9621 + 1.400 2.9213 + 1.600 2.8486 + 1.800 2.5645 + 2.000 2.1158 + 2.200 1.6712 + 2.400 1.4410 + 2.600 1.3255 + 2.800 1.1063 + 3.000 1.1085 + 3.200 0.7207 + 3.400 0.2483 + 3.600 -0.1111 + 3.800 -0.2811 + 4.000 -0.2240 + 4.200 -0.1035 + 4.400 0.0885 + 4.600 0.2571 + 4.800 0.3124 + 5.000 0.2544 + 5.200 0.1711 + 5.400 0.1021 + 5.600 0.0465 + 5.800 -0.0092 + 6.000 -0.0052 + 6.200 -0.0031 + 6.400 -0.0071 + 6.600 -0.0290 + 6.800 -0.0432 + 7.000 -0.0550 + 7.200 -0.0607 + 7.400 -0.0356 + 7.600 -0.0381 + 7.800 -0.0608 + 8.000 -0.0797 + 8.200 -0.0995 + 8.400 -0.0964 + 8.600 -0.0797 + 8.800 -0.0486 + 9.000 -0.0237 + 9.200 -0.0180 + 9.400 -0.0114 + 9.600 -0.0109 + 9.800 -0.0010 +10.000 0.0049 +10.200 0.0094 +10.400 0.0029 +10.600 0.0041 +10.800 0.0036 +11.000 0.0097 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OACO.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OACO.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.9377 + 1.400 3.0616 + 1.600 3.1827 + 1.800 2.9900 + 2.000 2.4443 + 2.200 1.6910 + 2.400 1.1371 + 2.600 1.0002 + 2.800 1.1396 + 3.000 1.3154 + 3.200 1.1687 + 3.400 0.8364 + 3.600 0.5513 + 3.800 0.4228 + 4.000 0.4797 + 4.200 0.4989 + 4.400 0.4452 + 4.600 0.4166 + 4.800 0.3694 + 5.000 0.2677 + 5.200 0.1837 + 5.400 0.1390 + 5.600 0.1225 + 5.800 0.1241 + 6.000 0.1200 + 6.200 0.1204 + 6.400 0.1105 + 6.600 0.1011 + 6.800 0.0880 + 7.000 0.0735 + 7.200 0.0513 + 7.400 0.0396 + 7.600 0.0155 + 7.800 -0.0027 + 8.000 -0.0250 + 8.200 -0.0387 + 8.400 -0.0523 + 8.600 -0.0621 + 8.800 -0.0651 + 9.000 -0.0534 + 9.200 -0.0524 + 9.400 -0.0571 + 9.600 -0.0695 + 9.800 -0.0834 +10.000 -0.0855 +10.200 -0.0722 +10.400 -0.0476 +10.600 -0.0220 +10.800 -0.0171 +11.000 -0.0184 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OACP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OACP.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.9246 + 1.400 2.6272 + 1.600 2.2948 + 1.800 1.8778 + 2.000 1.3319 + 2.200 0.9457 + 2.400 0.8356 + 2.600 0.7708 + 2.800 0.8364 + 3.000 0.8723 + 3.200 0.6710 + 3.400 0.3251 + 3.600 0.0918 + 3.800 0.1123 + 4.000 0.1764 + 4.200 0.2178 + 4.400 0.2269 + 4.600 0.2349 + 4.800 0.2409 + 5.000 0.2458 + 5.200 0.2293 + 5.400 0.2120 + 5.600 0.1841 + 5.800 0.1562 + 6.000 0.1266 + 6.200 0.1017 + 6.400 0.0809 + 6.600 0.0757 + 6.800 0.0612 + 7.000 0.0390 + 7.200 0.0073 + 7.400 -0.0140 + 7.600 -0.0241 + 7.800 -0.0265 + 8.000 -0.0317 + 8.200 -0.0307 + 8.400 -0.0280 + 8.600 -0.0224 + 8.800 -0.0198 + 9.000 -0.0305 + 9.200 -0.0470 + 9.400 -0.0656 + 9.600 -0.0769 + 9.800 -0.0761 +10.000 -0.0696 +10.200 -0.0597 +10.400 -0.0534 +10.600 -0.0435 +10.800 -0.0327 +11.000 -0.0187 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OACW.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OACW.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.1044 + 1.400 3.0187 + 1.600 2.9953 + 1.800 2.6968 + 2.000 2.1578 + 2.200 1.6515 + 2.400 1.3044 + 2.600 1.2086 + 2.800 1.2459 + 3.000 1.0210 + 3.200 0.8483 + 3.400 0.3707 + 3.600 0.0852 + 3.800 -0.0160 + 4.000 -0.0037 + 4.200 0.0960 + 4.400 0.1561 + 4.600 0.1874 + 4.800 0.2471 + 5.000 0.2398 + 5.200 0.2445 + 5.400 0.2576 + 5.600 0.2272 + 5.800 0.1825 + 6.000 0.1417 + 6.200 0.1277 + 6.400 0.1214 + 6.600 0.1106 + 6.800 0.1095 + 7.000 0.0691 + 7.200 0.0448 + 7.400 0.0163 + 7.600 -0.0007 + 7.800 -0.0148 + 8.000 -0.0310 + 8.200 -0.0344 + 8.400 -0.0266 + 8.600 -0.0184 + 8.800 -0.0143 + 9.000 -0.0260 + 9.200 -0.0302 + 9.400 -0.0460 + 9.600 -0.0537 + 9.800 -0.0553 +10.000 -0.0507 +10.200 -0.0505 +10.400 -0.0485 +10.600 -0.0520 +10.800 -0.0604 +11.000 -0.0655 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OAF_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OAF_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 3.0000 + 2.200 2.9201 + 2.400 3.1065 + 2.600 3.2052 + 2.800 2.8705 + 3.000 2.3268 + 3.200 1.7160 + 3.400 1.1748 + 3.600 0.7431 + 3.800 0.5282 + 4.000 0.6321 + 4.200 0.5534 + 4.400 0.5999 + 4.600 0.7062 + 4.800 0.6241 + 5.000 0.4734 + 5.200 0.2467 + 5.400 0.2192 + 5.600 0.3065 + 5.800 0.2742 + 6.000 0.3261 + 6.200 0.2749 + 6.400 0.2081 + 6.600 0.1028 + 6.800 0.0037 + 7.000 0.0127 + 7.200 -0.0391 + 7.400 -0.0521 + 7.600 -0.0366 + 7.800 -0.1192 + 8.000 -0.1037 + 8.200 -0.0950 + 8.400 -0.0953 + 8.600 -0.0809 + 8.800 -0.0927 + 9.000 -0.0979 + 9.200 -0.1135 + 9.400 -0.1064 + 9.600 -0.0845 + 9.800 -0.0670 +10.000 -0.0496 +10.200 0.0021 +10.400 0.0056 +10.600 0.0160 +10.800 0.0082 +11.000 -0.0195 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OAFe.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OAFe.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OAHL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OAHL.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.2345 + 1.400 2.9157 + 1.600 2.2163 + 1.800 1.2816 + 2.000 0.4418 + 2.200 0.0331 + 2.400 0.0870 + 2.600 0.4253 + 2.800 0.4498 + 3.000 0.4445 + 3.200 0.3939 + 3.400 0.2986 + 3.600 0.2846 + 3.800 0.2788 + 4.000 0.2687 + 4.200 0.3006 + 4.400 0.2829 + 4.600 0.2411 + 4.800 0.1838 + 5.000 0.1525 + 5.200 0.1335 + 5.400 0.1277 + 5.600 0.1275 + 5.800 0.1060 + 6.000 0.0841 + 6.200 0.0691 + 6.400 0.0554 + 6.600 0.0417 + 6.800 0.0226 + 7.000 0.0043 + 7.200 -0.0161 + 7.400 -0.0210 + 7.600 -0.0219 + 7.800 -0.0262 + 8.000 -0.0317 + 8.200 -0.0399 + 8.400 -0.0480 + 8.600 -0.0604 + 8.800 -0.0629 + 9.000 -0.0554 + 9.200 -0.0473 + 9.400 -0.0501 + 9.600 -0.0444 + 9.800 -0.0387 +10.000 -0.0429 +10.200 -0.0362 +10.400 -0.0409 +10.600 -0.0502 +10.800 -0.0559 +11.000 -0.0504 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OAMg.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OAMg.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OAMn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OAMn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OAN0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OAN0.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OANA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OANA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 3.0000 + 2.200 3.0000 + 2.400 3.0000 + 2.600 3.0000 + 2.800 2.8911 + 3.000 3.1844 + 3.200 3.1618 + 3.400 2.8743 + 3.600 2.1877 + 3.800 1.3994 + 4.000 0.6966 + 4.200 0.2659 + 4.400 0.0540 + 4.600 0.0498 + 4.800 -0.2000 + 5.000 -0.0874 + 5.200 0.1060 + 5.400 0.4569 + 5.600 0.5486 + 5.800 0.4751 + 6.000 0.3659 + 6.200 0.3616 + 6.400 0.2932 + 6.600 0.3219 + 6.800 0.3449 + 7.000 0.3275 + 7.200 0.2853 + 7.400 0.2698 + 7.600 0.1756 + 7.800 -0.0193 + 8.000 -0.1687 + 8.200 -0.1924 + 8.400 -0.1922 + 8.600 -0.1299 + 8.800 -0.1252 + 9.000 -0.1222 + 9.200 -0.0882 + 9.400 -0.0656 + 9.600 -0.0465 + 9.800 -0.0435 +10.000 -0.0655 +10.200 -0.0934 +10.400 -0.0972 +10.600 -0.0335 +10.800 0.0519 +11.000 0.0657 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OANC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OANC.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OAND.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OAND.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 2.9161 + 1.600 3.1047 + 1.800 3.1754 + 2.000 2.9569 + 2.200 2.4190 + 2.400 1.4973 + 2.600 0.4696 + 2.800 -0.3469 + 3.000 -0.5306 + 3.200 -0.1510 + 3.400 0.1311 + 3.600 0.4313 + 3.800 0.4687 + 4.000 0.3417 + 4.200 0.3065 + 4.400 0.2530 + 4.600 0.3285 + 4.800 0.2659 + 5.000 0.1607 + 5.200 0.1136 + 5.400 0.1064 + 5.600 0.1711 + 5.800 0.1895 + 6.000 0.1737 + 6.200 0.2166 + 6.400 0.1468 + 6.600 0.1217 + 6.800 0.0683 + 7.000 0.0757 + 7.200 0.0544 + 7.400 0.0285 + 7.600 -0.0009 + 7.800 -0.0136 + 8.000 -0.0247 + 8.200 -0.0146 + 8.400 -0.0155 + 8.600 0.0047 + 8.800 -0.0330 + 9.000 -0.0194 + 9.200 -0.0383 + 9.400 -0.0541 + 9.600 -0.0668 + 9.800 -0.0747 +10.000 -0.0614 +10.200 -0.0344 +10.400 -0.0187 +10.600 -0.0128 +10.800 -0.0259 +11.000 -0.0450 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OANP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OANP.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.1633 + 1.400 2.9423 + 1.600 2.4406 + 1.800 1.6530 + 2.000 1.0299 + 2.200 0.9663 + 2.400 1.1484 + 2.600 1.2981 + 2.800 1.0153 + 3.000 0.6196 + 3.200 0.2438 + 3.400 0.0196 + 3.600 0.1020 + 3.800 0.1263 + 4.000 0.0040 + 4.200 0.0667 + 4.400 0.2075 + 4.600 0.3145 + 4.800 0.3581 + 5.000 0.2897 + 5.200 0.2145 + 5.400 0.1508 + 5.600 0.1370 + 5.800 0.1338 + 6.000 0.0850 + 6.200 0.0230 + 6.400 -0.0291 + 6.600 -0.0780 + 6.800 -0.1117 + 7.000 -0.1071 + 7.200 -0.0783 + 7.400 -0.0384 + 7.600 -0.0132 + 7.800 -0.0169 + 8.000 -0.0484 + 8.200 -0.0564 + 8.400 -0.0309 + 8.600 0.0001 + 8.800 0.0114 + 9.000 0.0087 + 9.200 -0.0183 + 9.400 -0.0499 + 9.600 -0.0567 + 9.800 -0.0585 +10.000 -0.0625 +10.200 -0.0510 +10.400 -0.0209 +10.600 -0.0066 +10.800 0.0023 +11.000 0.0075 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OANR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OANR.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.1064 + 1.400 3.0801 + 1.600 2.9081 + 1.800 2.5990 + 2.000 2.1554 + 2.200 1.7190 + 2.400 1.2369 + 2.600 0.9484 + 2.800 0.8333 + 3.000 0.6024 + 3.200 0.5271 + 3.400 0.3712 + 3.600 0.1680 + 3.800 -0.0377 + 4.000 -0.1599 + 4.200 -0.0346 + 4.400 0.0651 + 4.600 0.1124 + 4.800 0.0992 + 5.000 0.0851 + 5.200 0.0578 + 5.400 0.0738 + 5.600 0.1155 + 5.800 0.1081 + 6.000 0.0584 + 6.200 0.0117 + 6.400 -0.0203 + 6.600 -0.0382 + 6.800 -0.0578 + 7.000 -0.0776 + 7.200 -0.1009 + 7.400 -0.1079 + 7.600 -0.0991 + 7.800 -0.0995 + 8.000 -0.0982 + 8.200 -0.0897 + 8.400 -0.0709 + 8.600 -0.0535 + 8.800 -0.0274 + 9.000 0.0018 + 9.200 0.0158 + 9.400 0.0151 + 9.600 0.0195 + 9.800 0.0100 +10.000 -0.0051 +10.200 -0.0202 +10.400 -0.0294 +10.600 -0.0302 +10.800 -0.0241 +11.000 -0.0109 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OANS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OANS.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.9059 + 1.400 3.1246 + 1.600 3.2169 + 1.800 2.9346 + 2.000 2.1807 + 2.200 1.3834 + 2.400 0.6582 + 2.600 0.2706 + 2.800 0.3228 + 3.000 0.5370 + 3.200 0.4612 + 3.400 0.4242 + 3.600 0.4772 + 3.800 0.5862 + 4.000 0.4780 + 4.200 0.4105 + 4.400 0.3051 + 4.600 0.2626 + 4.800 0.2663 + 5.000 0.2768 + 5.200 0.2971 + 5.400 0.2161 + 5.600 0.1833 + 5.800 0.1749 + 6.000 0.1631 + 6.200 0.1816 + 6.400 0.1633 + 6.600 0.1585 + 6.800 0.0746 + 7.000 0.0205 + 7.200 -0.0117 + 7.400 -0.0544 + 7.600 -0.0235 + 7.800 -0.0110 + 8.000 -0.0190 + 8.200 -0.0210 + 8.400 -0.0036 + 8.600 0.0001 + 8.800 -0.0346 + 9.000 -0.0449 + 9.200 -0.0590 + 9.400 -0.0616 + 9.600 -0.0650 + 9.800 -0.0801 +10.000 -0.0915 +10.200 -0.1032 +10.400 -0.0938 +10.600 -0.0630 +10.800 -0.0413 +11.000 -0.0313 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OAOA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OAOA.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 2.9291 + 1.600 3.0884 + 1.800 3.1619 + 2.000 2.9736 + 2.200 2.4052 + 2.400 1.7012 + 2.600 1.0818 + 2.800 0.6971 + 3.000 0.5600 + 3.200 0.5467 + 3.400 0.2780 + 3.600 0.0578 + 3.800 -0.0652 + 4.000 0.0134 + 4.200 0.1008 + 4.400 0.1215 + 4.600 0.0408 + 4.800 -0.0713 + 5.000 -0.1583 + 5.200 -0.1366 + 5.400 -0.0404 + 5.600 0.0927 + 5.800 0.1826 + 6.000 0.2081 + 6.200 0.1950 + 6.400 0.1756 + 6.600 0.1399 + 6.800 0.1037 + 7.000 0.0552 + 7.200 0.0251 + 7.400 0.0019 + 7.600 -0.0051 + 7.800 -0.0032 + 8.000 -0.0059 + 8.200 -0.0214 + 8.400 -0.0244 + 8.600 -0.0314 + 8.800 -0.0285 + 9.000 -0.0362 + 9.200 -0.0470 + 9.400 -0.0474 + 9.600 -0.0423 + 9.800 -0.0354 +10.000 -0.0171 +10.200 -0.0158 +10.400 -0.0229 +10.600 -0.0381 +10.800 -0.0437 +11.000 -0.0439 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OAOC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OAOC.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.8792 + 1.400 2.8445 + 1.600 2.8200 + 1.800 2.5967 + 2.000 2.1665 + 2.200 1.6015 + 2.400 1.1330 + 2.600 0.7661 + 2.800 0.8456 + 3.000 0.9231 + 3.200 0.8893 + 3.400 0.7141 + 3.600 0.5417 + 3.800 0.4037 + 4.000 0.3650 + 4.200 0.3304 + 4.400 0.3129 + 4.600 0.2789 + 4.800 0.2270 + 5.000 0.1343 + 5.200 0.0950 + 5.400 0.1074 + 5.600 0.1492 + 5.800 0.1644 + 6.000 0.1257 + 6.200 0.0821 + 6.400 0.0510 + 6.600 0.0561 + 6.800 0.0785 + 7.000 0.0804 + 7.200 0.0624 + 7.400 0.0228 + 7.600 -0.0068 + 7.800 -0.0117 + 8.000 -0.0245 + 8.200 -0.0268 + 8.400 -0.0352 + 8.600 -0.0512 + 8.800 -0.0593 + 9.000 -0.0622 + 9.200 -0.0543 + 9.400 -0.0544 + 9.600 -0.0599 + 9.800 -0.0585 +10.000 -0.0512 +10.200 -0.0329 +10.400 -0.0205 +10.600 -0.0284 +10.800 -0.0350 +11.000 -0.0484 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OAOD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OAOD.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0003 + 1.400 2.8688 + 1.600 2.5875 + 1.800 2.1732 + 2.000 1.7408 + 2.200 1.2659 + 2.400 0.8130 + 2.600 0.4506 + 2.800 0.2335 + 3.000 0.2205 + 3.200 0.2713 + 3.400 0.3675 + 3.600 0.4220 + 3.800 0.3588 + 4.000 0.3118 + 4.200 0.2634 + 4.400 0.1855 + 4.600 0.1253 + 4.800 0.0892 + 5.000 0.0887 + 5.200 0.1090 + 5.400 0.1223 + 5.600 0.1519 + 5.800 0.1464 + 6.000 0.1237 + 6.200 0.1004 + 6.400 0.0799 + 6.600 0.0548 + 6.800 0.0258 + 7.000 0.0065 + 7.200 -0.0157 + 7.400 -0.0360 + 7.600 -0.0385 + 7.800 -0.0386 + 8.000 -0.0384 + 8.200 -0.0312 + 8.400 -0.0322 + 8.600 -0.0354 + 8.800 -0.0311 + 9.000 -0.0329 + 9.200 -0.0349 + 9.400 -0.0357 + 9.600 -0.0373 + 9.800 -0.0461 +10.000 -0.0505 +10.200 -0.0424 +10.400 -0.0316 +10.600 -0.0292 +10.800 -0.0260 +11.000 -0.0270 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OAOE.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OAOE.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.1863 + 1.400 2.8709 + 1.600 2.5101 + 1.800 2.0451 + 2.000 1.4971 + 2.200 1.0407 + 2.400 0.8986 + 2.600 0.9484 + 2.800 0.8185 + 3.000 0.7069 + 3.200 0.7007 + 3.400 0.3871 + 3.600 0.1298 + 3.800 0.0187 + 4.000 0.0042 + 4.200 0.0141 + 4.400 0.0448 + 4.600 0.0597 + 4.800 0.0651 + 5.000 0.0936 + 5.200 0.1154 + 5.400 0.1185 + 5.600 0.1051 + 5.800 0.1029 + 6.000 0.0940 + 6.200 0.1236 + 6.400 0.1561 + 6.600 0.1570 + 6.800 0.1300 + 7.000 0.0950 + 7.200 0.0630 + 7.400 0.0467 + 7.600 0.0060 + 7.800 -0.0392 + 8.000 -0.0718 + 8.200 -0.0859 + 8.400 -0.0902 + 8.600 -0.0792 + 8.800 -0.0568 + 9.000 -0.0506 + 9.200 -0.0564 + 9.400 -0.0599 + 9.600 -0.0550 + 9.800 -0.0478 +10.000 -0.0261 +10.200 -0.0077 +10.400 -0.0073 +10.600 -0.0126 +10.800 -0.0206 +11.000 -0.0258 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OAOR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OAOR.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 3.0000 + 2.200 2.9245 + 2.400 3.0909 + 2.600 3.1442 + 2.800 3.0166 + 3.000 2.4650 + 3.200 1.5869 + 3.400 0.5318 + 3.600 -0.1965 + 3.800 -0.3760 + 4.000 -0.2227 + 4.200 -0.1167 + 4.400 0.0034 + 4.600 -0.0994 + 4.800 -0.1499 + 5.000 -0.1615 + 5.200 -0.0591 + 5.400 -0.0738 + 5.600 -0.1094 + 5.800 -0.0600 + 6.000 -0.0264 + 6.200 0.0291 + 6.400 0.0876 + 6.600 0.1049 + 6.800 0.1061 + 7.000 0.1077 + 7.200 0.1097 + 7.400 0.1147 + 7.600 0.0694 + 7.800 -0.0408 + 8.000 -0.1218 + 8.200 -0.1485 + 8.400 -0.1547 + 8.600 -0.1023 + 8.800 -0.0287 + 9.000 0.0205 + 9.200 -0.0110 + 9.400 -0.0431 + 9.600 -0.0544 + 9.800 -0.0504 +10.000 -0.0676 +10.200 -0.0454 +10.400 -0.0365 +10.600 -0.0512 +10.800 -0.0309 +11.000 0.0277 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OAOS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OAOS.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.9425 + 1.400 2.9452 + 1.600 2.9412 + 1.800 2.6871 + 2.000 2.1528 + 2.200 1.5487 + 2.400 1.0760 + 2.600 0.8153 + 2.800 0.8660 + 3.000 1.0311 + 3.200 1.0189 + 3.400 0.8585 + 3.600 0.7220 + 3.800 0.6090 + 4.000 0.4723 + 4.200 0.3451 + 4.400 0.2119 + 4.600 0.0928 + 4.800 -0.0097 + 5.000 -0.0510 + 5.200 -0.0589 + 5.400 -0.0398 + 5.600 -0.0094 + 5.800 -0.0145 + 6.000 -0.0513 + 6.200 -0.0636 + 6.400 -0.0550 + 6.600 -0.0423 + 6.800 -0.0415 + 7.000 -0.0603 + 7.200 -0.0848 + 7.400 -0.0913 + 7.600 -0.0648 + 7.800 -0.0336 + 8.000 -0.0146 + 8.200 -0.0054 + 8.400 0.0066 + 8.600 0.0061 + 8.800 0.0095 + 9.000 0.0034 + 9.200 -0.0023 + 9.400 -0.0189 + 9.600 -0.0273 + 9.800 -0.0212 +10.000 -0.0164 +10.200 -0.0186 +10.400 -0.0176 +10.600 -0.0202 +10.800 -0.0125 +11.000 -0.0089 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OAP_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OAP_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.9584 + 1.400 2.8973 + 1.600 2.7704 + 1.800 2.3301 + 2.000 1.7570 + 2.200 1.5691 + 2.400 1.8213 + 2.600 2.1497 + 2.800 2.1927 + 3.000 2.3794 + 3.200 1.9356 + 3.400 1.4516 + 3.600 1.2621 + 3.800 1.1869 + 4.000 1.0126 + 4.200 0.7692 + 4.400 0.5818 + 4.600 0.3769 + 4.800 0.1906 + 5.000 0.0785 + 5.200 0.0138 + 5.400 -0.0314 + 5.600 -0.0781 + 5.800 -0.1946 + 6.000 -0.2656 + 6.200 -0.2652 + 6.400 -0.1937 + 6.600 -0.0954 + 6.800 -0.0509 + 7.000 -0.0410 + 7.200 -0.0497 + 7.400 -0.0277 + 7.600 0.0018 + 7.800 0.0241 + 8.000 0.0289 + 8.200 0.0164 + 8.400 -0.0101 + 8.600 -0.0253 + 8.800 -0.0300 + 9.000 -0.0313 + 9.200 -0.0129 + 9.400 0.0222 + 9.600 0.0526 + 9.800 0.0479 +10.000 0.0299 +10.200 -0.0032 +10.400 -0.0285 +10.600 -0.0396 +10.800 -0.0267 +11.000 -0.0223 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OASA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OASA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 3.0000 + 2.200 2.9030 + 2.400 3.1323 + 2.600 3.3291 + 2.800 2.7379 + 3.000 1.9051 + 3.200 1.5729 + 3.400 1.7248 + 3.600 1.9218 + 3.800 1.9322 + 4.000 1.6803 + 4.200 0.7630 + 4.400 -0.0186 + 4.600 0.0731 + 4.800 0.3553 + 5.000 0.3777 + 5.200 0.3387 + 5.400 0.2919 + 5.600 0.2169 + 5.800 0.0645 + 6.000 0.0070 + 6.200 -0.0195 + 6.400 -0.0531 + 6.600 -0.0652 + 6.800 -0.0221 + 7.000 -0.0515 + 7.200 -0.0298 + 7.400 -0.0486 + 7.600 -0.0511 + 7.800 -0.0276 + 8.000 0.0205 + 8.200 0.0181 + 8.400 -0.0167 + 8.600 -0.0758 + 8.800 -0.0681 + 9.000 -0.0436 + 9.200 -0.0215 + 9.400 -0.0207 + 9.600 -0.0804 + 9.800 -0.0817 +10.000 -0.0386 +10.200 0.0093 +10.400 0.0251 +10.600 0.0083 +10.800 -0.0109 +11.000 -0.0497 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OASD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OASD.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OAV_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OAV_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OAZn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OAZn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCBr.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCBr.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCC0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCC0.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCC3.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCC3.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.1585 + 1.400 3.2224 + 1.600 2.9503 + 1.800 2.2326 + 2.000 0.7093 + 2.200 -0.0958 + 2.400 -0.1138 + 2.600 0.4812 + 2.800 1.1978 + 3.000 1.2024 + 3.200 0.7894 + 3.400 -0.0256 + 3.600 -0.4531 + 3.800 -0.1674 + 4.000 -0.2361 + 4.200 -0.2211 + 4.400 -0.2399 + 4.600 -0.3209 + 4.800 -0.3594 + 5.000 -0.2892 + 5.200 -0.1807 + 5.400 -0.1684 + 5.600 -0.1285 + 5.800 -0.0970 + 6.000 -0.0223 + 6.200 0.0345 + 6.400 0.0718 + 6.600 0.0626 + 6.800 0.0198 + 7.000 -0.0146 + 7.200 0.0251 + 7.400 0.0736 + 7.600 0.0579 + 7.800 0.0141 + 8.000 -0.0165 + 8.200 -0.0226 + 8.400 0.0070 + 8.600 0.0604 + 8.800 0.0918 + 9.000 0.0486 + 9.200 -0.0170 + 9.400 -0.0427 + 9.600 -0.0429 + 9.800 -0.0435 +10.000 -0.0178 +10.200 -0.0117 +10.400 -0.0012 +10.600 0.0114 +10.800 0.0267 +11.000 0.0191 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCCF.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCCF.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.1841 + 1.400 3.2383 + 1.600 2.8788 + 1.800 2.0612 + 2.000 0.9242 + 2.200 0.1477 + 2.400 -0.1289 + 2.600 0.1334 + 2.800 0.5843 + 3.000 0.4115 + 3.200 0.1454 + 3.400 -0.2331 + 3.600 -0.4209 + 3.800 -0.3451 + 4.000 -0.2960 + 4.200 -0.1794 + 4.400 -0.1800 + 4.600 -0.2303 + 4.800 -0.2517 + 5.000 -0.2400 + 5.200 -0.2232 + 5.400 -0.1901 + 5.600 -0.1384 + 5.800 -0.1122 + 6.000 -0.0958 + 6.200 -0.0791 + 6.400 -0.0980 + 6.600 -0.1238 + 6.800 -0.1277 + 7.000 -0.1165 + 7.200 -0.1083 + 7.400 -0.1108 + 7.600 -0.0987 + 7.800 -0.0838 + 8.000 -0.0755 + 8.200 -0.0701 + 8.400 -0.0729 + 8.600 -0.0772 + 8.800 -0.0604 + 9.000 -0.0226 + 9.200 0.0015 + 9.400 0.0011 + 9.600 0.0079 + 9.800 0.0245 +10.000 0.0389 +10.200 0.0661 +10.400 0.0949 +10.600 0.1149 +10.800 0.1164 +11.000 0.1184 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCCL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCCL.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCCN.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCCN.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.2068 + 1.400 3.2302 + 1.600 2.7809 + 1.800 2.1076 + 2.000 1.0934 + 2.200 0.3293 + 2.400 -0.0151 + 2.600 0.1244 + 2.800 0.4333 + 3.000 0.1953 + 3.200 -0.0455 + 3.400 -0.4740 + 3.600 -0.9324 + 3.800 -0.9976 + 4.000 -0.9315 + 4.200 -0.6588 + 4.400 -0.3863 + 4.600 -0.2325 + 4.800 -0.1787 + 5.000 -0.2068 + 5.200 -0.2427 + 5.400 -0.2808 + 5.600 -0.2658 + 5.800 -0.2497 + 6.000 -0.2096 + 6.200 -0.1852 + 6.400 -0.1422 + 6.600 -0.1865 + 6.800 -0.2242 + 7.000 -0.2633 + 7.200 -0.2339 + 7.400 -0.1470 + 7.600 -0.0536 + 7.800 0.0710 + 8.000 0.1231 + 8.200 0.1133 + 8.400 0.1007 + 8.600 0.0831 + 8.800 0.0656 + 9.000 0.0759 + 9.200 0.0922 + 9.400 0.1244 + 9.600 0.1051 + 9.800 0.0912 +10.000 0.1028 +10.200 0.1214 +10.400 0.1443 +10.600 0.1424 +10.800 0.1081 +11.000 0.0994 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCCO.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCCO.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.1214 + 1.400 3.2396 + 1.600 2.9408 + 1.800 2.2172 + 2.000 1.1383 + 2.200 0.1329 + 2.400 -0.4769 + 2.600 -0.5060 + 2.800 -0.2119 + 3.000 -0.2261 + 3.200 -0.3315 + 3.400 -0.4852 + 3.600 -0.6116 + 3.800 -0.5620 + 4.000 -0.4926 + 4.200 -0.3940 + 4.400 -0.3711 + 4.600 -0.3756 + 4.800 -0.4037 + 5.000 -0.4034 + 5.200 -0.3684 + 5.400 -0.3052 + 5.600 -0.2247 + 5.800 -0.1278 + 6.000 -0.0890 + 6.200 -0.0904 + 6.400 -0.0844 + 6.600 -0.0649 + 6.800 -0.0253 + 7.000 -0.0061 + 7.200 -0.0211 + 7.400 -0.0435 + 7.600 -0.0745 + 7.800 -0.0561 + 8.000 -0.0233 + 8.200 0.0024 + 8.400 0.0097 + 8.600 -0.0125 + 8.800 0.0021 + 9.000 0.0460 + 9.200 0.0640 + 9.400 0.0665 + 9.600 0.0391 + 9.800 0.0131 +10.000 0.0025 +10.200 0.0496 +10.400 0.0979 +10.600 0.1059 +10.800 0.0797 +11.000 0.0356 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCCP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCCP.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0432 + 1.400 2.6842 + 1.600 1.9221 + 1.800 0.9188 + 2.000 -0.0846 + 2.200 -0.7164 + 2.400 -0.7266 + 2.600 -0.4470 + 2.800 -0.0954 + 3.000 -0.0519 + 3.200 -0.3249 + 3.400 -0.7173 + 3.600 -1.0114 + 3.800 -1.0393 + 4.000 -0.8827 + 4.200 -0.7360 + 4.400 -0.6470 + 4.600 -0.5957 + 4.800 -0.5547 + 5.000 -0.5184 + 5.200 -0.4850 + 5.400 -0.4340 + 5.600 -0.3690 + 5.800 -0.3112 + 6.000 -0.2526 + 6.200 -0.2095 + 6.400 -0.1694 + 6.600 -0.1398 + 6.800 -0.1080 + 7.000 -0.0763 + 7.200 -0.0624 + 7.400 -0.0337 + 7.600 -0.0013 + 7.800 0.0262 + 8.000 0.0498 + 8.200 0.0495 + 8.400 0.0547 + 8.600 0.0443 + 8.800 0.0366 + 9.000 0.0384 + 9.200 0.0459 + 9.400 0.0669 + 9.600 0.0900 + 9.800 0.1039 +10.000 0.0981 +10.200 0.0933 +10.400 0.1040 +10.600 0.1245 +10.800 0.1499 +11.000 0.1689 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCCW.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCCW.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.9813 + 1.400 2.3310 + 1.600 1.3645 + 1.800 0.3896 + 2.000 -0.3330 + 2.200 -0.5647 + 2.400 -0.3871 + 2.600 -0.3068 + 2.800 -0.1291 + 3.000 -0.2103 + 3.200 -0.3743 + 3.400 -0.6080 + 3.600 -0.7945 + 3.800 -0.8182 + 4.000 -0.7472 + 4.200 -0.6325 + 4.400 -0.5514 + 4.600 -0.5311 + 4.800 -0.5384 + 5.000 -0.5168 + 5.200 -0.4721 + 5.400 -0.4168 + 5.600 -0.3782 + 5.800 -0.3315 + 6.000 -0.2727 + 6.200 -0.2338 + 6.400 -0.1683 + 6.600 -0.1301 + 6.800 -0.1326 + 7.000 -0.1498 + 7.200 -0.1623 + 7.400 -0.1426 + 7.600 -0.1022 + 7.800 -0.0693 + 8.000 -0.0279 + 8.200 -0.0281 + 8.400 0.0064 + 8.600 0.0314 + 8.800 0.0369 + 9.000 0.0445 + 9.200 0.0579 + 9.400 0.0704 + 9.600 0.0850 + 9.800 0.0863 +10.000 0.1060 +10.200 0.1086 +10.400 0.1170 +10.600 0.1329 +10.800 0.1381 +11.000 0.1331 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCF_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCF_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCFe.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCFe.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCHL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCHL.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCMg.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCMg.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCMn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCMn.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCN0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCN0.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCNA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCNA.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCNC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCNC.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCND.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCND.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCNP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCNP.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCNR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCNR.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCNS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCNS.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.8868 + 1.400 3.1228 + 1.600 3.2881 + 1.800 2.9837 + 2.000 2.0679 + 2.200 0.7728 + 2.400 -0.4270 + 2.600 -1.1074 + 2.800 -1.2184 + 3.000 -0.8659 + 3.200 -0.7610 + 3.400 -0.6162 + 3.600 -0.5862 + 3.800 -0.5448 + 4.000 -0.4483 + 4.200 -0.4463 + 4.400 -0.5461 + 4.600 -0.4751 + 4.800 -0.3657 + 5.000 -0.2661 + 5.200 -0.2705 + 5.400 -0.2228 + 5.600 -0.2323 + 5.800 -0.2555 + 6.000 -0.1776 + 6.200 -0.0240 + 6.400 0.0063 + 6.600 0.0193 + 6.800 0.0005 + 7.000 -0.0511 + 7.200 -0.1098 + 7.400 -0.1796 + 7.600 -0.2082 + 7.800 -0.1513 + 8.000 -0.0455 + 8.200 0.0775 + 8.400 0.0572 + 8.600 0.0048 + 8.800 -0.1067 + 9.000 -0.1440 + 9.200 -0.1109 + 9.400 -0.0080 + 9.600 0.1216 + 9.800 0.2600 +10.000 0.3144 +10.200 0.3025 +10.400 0.1960 +10.600 0.1510 +10.800 0.1069 +11.000 0.1683 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCOA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCOA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.1165 + 1.400 3.0929 + 1.600 2.9556 + 1.800 2.5434 + 2.000 1.8322 + 2.200 0.9938 + 2.400 0.2004 + 2.600 -0.3029 + 2.800 -0.4802 + 3.000 -0.6684 + 3.200 -0.5921 + 3.400 -0.6267 + 3.600 -0.6232 + 3.800 -0.5471 + 4.000 -0.4890 + 4.200 -0.3682 + 4.400 -0.3189 + 4.600 -0.3407 + 4.800 -0.4274 + 5.000 -0.4663 + 5.200 -0.4044 + 5.400 -0.3019 + 5.600 -0.2178 + 5.800 -0.1526 + 6.000 -0.1516 + 6.200 -0.1325 + 6.400 -0.1251 + 6.600 -0.0947 + 6.800 -0.1217 + 7.000 -0.1708 + 7.200 -0.1561 + 7.400 -0.1019 + 7.600 -0.0335 + 7.800 -0.0018 + 8.000 -0.0147 + 8.200 -0.0228 + 8.400 -0.0301 + 8.600 -0.0092 + 8.800 0.0300 + 9.000 0.0445 + 9.200 0.0602 + 9.400 0.1050 + 9.600 0.1287 + 9.800 0.1331 +10.000 0.1511 +10.200 0.1367 +10.400 0.1040 +10.600 0.0654 +10.800 0.0573 +11.000 0.0670 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCOC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCOC.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.1384 + 1.400 2.9353 + 1.600 2.5184 + 1.800 1.8004 + 2.000 0.8985 + 2.200 0.0354 + 2.400 -0.4998 + 2.600 -0.6643 + 2.800 -0.7310 + 3.000 -0.5573 + 3.200 -0.3768 + 3.400 -0.3470 + 3.600 -0.3424 + 3.800 -0.3028 + 4.000 -0.2562 + 4.200 -0.2310 + 4.400 -0.2316 + 4.600 -0.2509 + 4.800 -0.2498 + 5.000 -0.2835 + 5.200 -0.2776 + 5.400 -0.2701 + 5.600 -0.2237 + 5.800 -0.1497 + 6.000 -0.0836 + 6.200 -0.0370 + 6.400 -0.0570 + 6.600 -0.0587 + 6.800 -0.0677 + 7.000 -0.0746 + 7.200 -0.0876 + 7.400 -0.1403 + 7.600 -0.1344 + 7.800 -0.1175 + 8.000 -0.0731 + 8.200 -0.0143 + 8.400 0.0120 + 8.600 0.0370 + 8.800 0.0262 + 9.000 0.0120 + 9.200 -0.0074 + 9.400 -0.0156 + 9.600 -0.0067 + 9.800 0.0110 +10.000 0.0286 +10.200 0.0604 +10.400 0.0792 +10.600 0.0902 +10.800 0.1036 +11.000 0.1128 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCOD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCOD.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.1916 + 1.400 2.9978 + 1.600 2.3049 + 1.800 1.3221 + 2.000 0.3022 + 2.200 -0.5517 + 2.400 -1.0381 + 2.600 -1.1544 + 2.800 -1.3121 + 3.000 -1.2629 + 3.200 -1.1625 + 3.400 -0.9160 + 3.600 -0.7367 + 3.800 -0.6365 + 4.000 -0.5534 + 4.200 -0.5122 + 4.400 -0.5057 + 4.600 -0.5270 + 4.800 -0.5547 + 5.000 -0.5262 + 5.200 -0.4628 + 5.400 -0.3754 + 5.600 -0.2801 + 5.800 -0.2088 + 6.000 -0.1836 + 6.200 -0.1859 + 6.400 -0.1803 + 6.600 -0.1633 + 6.800 -0.1581 + 7.000 -0.1349 + 7.200 -0.0870 + 7.400 -0.0364 + 7.600 0.0036 + 7.800 0.0467 + 8.000 0.0558 + 8.200 0.0554 + 8.400 0.0683 + 8.600 0.0638 + 8.800 0.0489 + 9.000 0.0446 + 9.200 0.0531 + 9.400 0.0856 + 9.600 0.1234 + 9.800 0.1728 +10.000 0.1868 +10.200 0.1735 +10.400 0.1660 +10.600 0.1544 +10.800 0.1418 +11.000 0.1459 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCOE.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCOE.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCOR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCOR.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCOS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCOS.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCP_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCP_.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCSA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCSA.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCSD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCSD.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCV_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCV_.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OCZn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OCZn.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODBr.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODBr.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODC0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODC0.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODC3.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODC3.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.5520 + 1.400 2.4546 + 1.600 2.4035 + 1.800 2.2309 + 2.000 1.8024 + 2.200 1.2654 + 2.400 0.7131 + 2.600 -0.0760 + 2.800 -0.0301 + 3.000 0.0804 + 3.200 -0.1516 + 3.400 -0.3337 + 3.600 -0.4770 + 3.800 -0.4506 + 4.000 -0.3939 + 4.200 -0.3733 + 4.400 -0.3689 + 4.600 -0.3341 + 4.800 -0.2689 + 5.000 -0.2340 + 5.200 -0.1600 + 5.400 -0.0971 + 5.600 -0.1244 + 5.800 -0.1738 + 6.000 -0.1894 + 6.200 -0.1464 + 6.400 -0.1170 + 6.600 -0.0826 + 6.800 -0.0345 + 7.000 -0.0591 + 7.200 -0.0958 + 7.400 -0.0980 + 7.600 -0.1321 + 7.800 -0.1119 + 8.000 -0.0496 + 8.200 0.0233 + 8.400 0.0414 + 8.600 0.0223 + 8.800 -0.0111 + 9.000 -0.0573 + 9.200 -0.0608 + 9.400 -0.0243 + 9.600 -0.0036 + 9.800 0.0376 +10.000 0.0870 +10.200 0.1195 +10.400 0.1177 +10.600 0.1292 +10.800 0.1166 +11.000 0.0851 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODCF.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODCF.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 2.9203 + 1.600 3.0886 + 1.800 3.2279 + 2.000 2.9294 + 2.200 2.2771 + 2.400 1.5479 + 2.600 0.8970 + 2.800 0.4736 + 3.000 0.3095 + 3.200 0.3010 + 3.400 -0.0016 + 3.600 -0.3140 + 3.800 -0.3839 + 4.000 -0.3648 + 4.200 -0.3351 + 4.400 -0.2936 + 4.600 -0.2564 + 4.800 -0.2095 + 5.000 -0.1935 + 5.200 -0.1703 + 5.400 -0.1142 + 5.600 -0.0870 + 5.800 -0.0775 + 6.000 -0.0956 + 6.200 -0.1007 + 6.400 -0.1106 + 6.600 -0.1205 + 6.800 -0.1048 + 7.000 -0.0779 + 7.200 -0.0615 + 7.400 -0.0494 + 7.600 -0.0380 + 7.800 -0.0223 + 8.000 -0.0140 + 8.200 0.0022 + 8.400 0.0174 + 8.600 0.0151 + 8.800 -0.0002 + 9.000 -0.0004 + 9.200 0.0000 + 9.400 0.0109 + 9.600 0.0340 + 9.800 0.0611 +10.000 0.0621 +10.200 0.0527 +10.400 0.0483 +10.600 0.0418 +10.800 0.0189 +11.000 0.0124 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODCL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODCL.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODCN.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODCN.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.1879 + 1.400 3.1632 + 1.600 2.9099 + 1.800 2.2158 + 2.000 1.1649 + 2.200 0.1936 + 2.400 -0.3535 + 2.600 -0.3038 + 2.800 0.0790 + 3.000 0.1456 + 3.200 0.2754 + 3.400 0.0318 + 3.600 -0.2363 + 3.800 -0.4251 + 4.000 -0.5861 + 4.200 -0.6339 + 4.400 -0.6294 + 4.600 -0.5310 + 4.800 -0.4446 + 5.000 -0.3152 + 5.200 -0.2248 + 5.400 -0.1660 + 5.600 -0.1779 + 5.800 -0.1682 + 6.000 -0.1928 + 6.200 -0.1905 + 6.400 -0.1291 + 6.600 -0.0653 + 6.800 -0.0169 + 7.000 0.0167 + 7.200 -0.0114 + 7.400 -0.0565 + 7.600 -0.1117 + 7.800 -0.1026 + 8.000 -0.1031 + 8.200 -0.1006 + 8.400 -0.0589 + 8.600 -0.0416 + 8.800 -0.0552 + 9.000 -0.0429 + 9.200 -0.0266 + 9.400 -0.0079 + 9.600 0.0161 + 9.800 0.0751 +10.000 0.1209 +10.200 0.1367 +10.400 0.1242 +10.600 0.1532 +10.800 0.1202 +11.000 0.1034 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODCO.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODCO.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODCP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODCP.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODCW.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODCW.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODF_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODF_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODFe.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODFe.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODHL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODHL.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODMg.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODMg.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODMn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODMn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODN0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODN0.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODNA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODNA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODNC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODNC.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.6740 + 1.400 2.2714 + 1.600 2.2984 + 1.800 2.5485 + 2.000 2.6582 + 2.200 2.4640 + 2.400 1.7503 + 2.600 0.3653 + 2.800 -0.3312 + 3.000 -0.7238 + 3.200 -0.7372 + 3.400 -0.7237 + 3.600 -0.5756 + 3.800 -0.3976 + 4.000 -0.2941 + 4.200 -0.1928 + 4.400 -0.1158 + 4.600 -0.1025 + 4.800 -0.0891 + 5.000 -0.1450 + 5.200 -0.2608 + 5.400 -0.3475 + 5.600 -0.3315 + 5.800 -0.2622 + 6.000 -0.1529 + 6.200 -0.0532 + 6.400 -0.0568 + 6.600 -0.0901 + 6.800 -0.1202 + 7.000 -0.1152 + 7.200 -0.0713 + 7.400 -0.0216 + 7.600 0.0420 + 7.800 0.0368 + 8.000 -0.0235 + 8.200 -0.0889 + 8.400 -0.1625 + 8.600 -0.1850 + 8.800 -0.1746 + 9.000 -0.1255 + 9.200 -0.0288 + 9.400 0.0592 + 9.600 0.1118 + 9.800 0.1086 +10.000 0.0632 +10.200 0.0346 +10.400 0.0618 +10.600 0.1179 +10.800 0.1847 +11.000 0.1997 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODND.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODND.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.8914 + 1.400 3.2714 + 1.600 2.9623 + 1.800 2.7736 + 2.000 2.4902 + 2.200 2.0209 + 2.400 1.5409 + 2.600 0.9890 + 2.800 0.6083 + 3.000 0.2462 + 3.200 -0.2605 + 3.400 -0.0468 + 3.600 -0.1979 + 3.800 -0.1792 + 4.000 -0.1342 + 4.200 -0.1690 + 4.400 -0.1549 + 4.600 -0.1647 + 4.800 -0.1602 + 5.000 -0.1512 + 5.200 -0.0229 + 5.400 0.0578 + 5.600 0.0471 + 5.800 0.0395 + 6.000 0.1346 + 6.200 0.1874 + 6.400 0.2216 + 6.600 0.2165 + 6.800 0.0712 + 7.000 -0.0985 + 7.200 -0.1750 + 7.400 -0.1833 + 7.600 -0.0717 + 7.800 0.0005 + 8.000 0.0802 + 8.200 0.0548 + 8.400 0.0832 + 8.600 0.0658 + 8.800 0.0079 + 9.000 -0.0962 + 9.200 -0.1294 + 9.400 -0.2095 + 9.600 -0.1255 + 9.800 0.0006 +10.000 0.0881 +10.200 0.0624 +10.400 0.0503 +10.600 -0.0282 +10.800 -0.0315 +11.000 -0.0423 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODNP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODNP.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 2.8962 + 1.600 3.1632 + 1.800 3.1744 + 2.000 2.8821 + 2.200 2.2501 + 2.400 1.4077 + 2.600 0.5722 + 2.800 -0.0500 + 3.000 -0.2970 + 3.200 -0.2590 + 3.400 -0.5061 + 3.600 -0.5262 + 3.800 -0.5527 + 4.000 -0.5579 + 4.200 -0.5105 + 4.400 -0.4319 + 4.600 -0.3514 + 4.800 -0.3499 + 5.000 -0.3879 + 5.200 -0.3563 + 5.400 -0.3064 + 5.600 -0.2832 + 5.800 -0.2715 + 6.000 -0.2740 + 6.200 -0.2332 + 6.400 -0.1662 + 6.600 -0.0741 + 6.800 -0.0024 + 7.000 -0.0071 + 7.200 -0.0546 + 7.400 -0.0447 + 7.600 0.0053 + 7.800 0.0101 + 8.000 -0.0141 + 8.200 -0.0039 + 8.400 0.0060 + 8.600 0.0525 + 8.800 0.1324 + 9.000 0.1751 + 9.200 0.1508 + 9.400 0.1128 + 9.600 0.1048 + 9.800 0.1032 +10.000 0.0562 +10.200 0.0410 +10.400 -0.0011 +10.600 -0.0315 +10.800 0.0052 +11.000 0.0493 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODNR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODNR.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.9238 + 1.400 3.0673 + 1.600 3.2325 + 1.800 2.9806 + 2.000 2.3314 + 2.200 1.4656 + 2.400 0.5606 + 2.600 -0.0485 + 2.800 -0.2197 + 3.000 -0.0929 + 3.200 -0.1241 + 3.400 -0.2217 + 3.600 -0.2264 + 3.800 -0.3116 + 4.000 -0.4004 + 4.200 -0.4240 + 4.400 -0.4473 + 4.600 -0.4218 + 4.800 -0.3366 + 5.000 -0.2587 + 5.200 -0.2202 + 5.400 -0.2338 + 5.600 -0.2111 + 5.800 -0.1575 + 6.000 -0.0976 + 6.200 -0.0819 + 6.400 -0.0926 + 6.600 -0.1291 + 6.800 -0.1696 + 7.000 -0.1615 + 7.200 -0.1066 + 7.400 -0.0776 + 7.600 -0.0710 + 7.800 -0.0840 + 8.000 -0.0883 + 8.200 -0.1028 + 8.400 -0.1020 + 8.600 -0.0565 + 8.800 -0.0116 + 9.000 -0.0077 + 9.200 -0.0271 + 9.400 -0.0403 + 9.600 -0.0118 + 9.800 0.0338 +10.000 0.0925 +10.200 0.1235 +10.400 0.1225 +10.600 0.1188 +10.800 0.1195 +11.000 0.1216 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODNS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODNS.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODOA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODOA.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODOC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODOC.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODOD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODOD.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.9678 + 1.400 2.8694 + 1.600 2.7675 + 1.800 2.5690 + 2.000 2.1618 + 2.200 1.5088 + 2.400 0.7012 + 2.600 -0.0208 + 2.800 -0.6001 + 3.000 -0.4841 + 3.200 -0.3260 + 3.400 -0.1452 + 3.600 -0.0977 + 3.800 -0.1921 + 4.000 -0.3085 + 4.200 -0.3477 + 4.400 -0.3561 + 4.600 -0.3287 + 4.800 -0.2693 + 5.000 -0.2546 + 5.200 -0.2019 + 5.400 -0.1711 + 5.600 -0.1011 + 5.800 -0.0539 + 6.000 -0.0458 + 6.200 -0.0335 + 6.400 -0.0157 + 6.600 -0.0144 + 6.800 -0.0039 + 7.000 -0.0249 + 7.200 -0.0146 + 7.400 -0.0106 + 7.600 0.0046 + 7.800 0.0281 + 8.000 0.0143 + 8.200 -0.0108 + 8.400 -0.0270 + 8.600 -0.0432 + 8.800 -0.0351 + 9.000 -0.0358 + 9.200 -0.0073 + 9.400 0.0207 + 9.600 0.0409 + 9.800 0.0641 +10.000 0.0551 +10.200 0.0354 +10.400 0.0327 +10.600 0.0389 +10.800 0.0477 +11.000 0.0261 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODOE.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODOE.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.8365 + 1.400 2.0925 + 1.600 1.1960 + 1.800 0.5755 + 2.000 0.1860 + 2.200 0.2006 + 2.400 0.5000 + 2.600 0.3899 + 2.800 0.1582 + 3.000 0.0601 + 3.200 -0.1190 + 3.400 -0.2513 + 3.600 -0.4506 + 3.800 -0.3504 + 4.000 -0.2271 + 4.200 -0.2034 + 4.400 -0.2204 + 4.600 -0.2016 + 4.800 -0.3311 + 5.000 -0.4425 + 5.200 -0.4705 + 5.400 -0.4078 + 5.600 -0.3469 + 5.800 -0.2756 + 6.000 -0.2127 + 6.200 -0.1442 + 6.400 -0.0996 + 6.600 -0.0428 + 6.800 0.0245 + 7.000 0.0134 + 7.200 0.0025 + 7.400 -0.0647 + 7.600 -0.1190 + 7.800 -0.1029 + 8.000 -0.0667 + 8.200 -0.0047 + 8.400 0.0257 + 8.600 0.0067 + 8.800 -0.0051 + 9.000 -0.0375 + 9.200 0.0038 + 9.400 0.0478 + 9.600 0.0741 + 9.800 0.0992 +10.000 0.0982 +10.200 0.0663 +10.400 0.0441 +10.600 0.0327 +10.800 0.0423 +11.000 0.0202 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODOR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODOR.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODOS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODOS.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.1900 + 1.400 2.9074 + 1.600 2.4205 + 1.800 1.8794 + 2.000 1.2468 + 2.200 0.5487 + 2.400 -0.1042 + 2.600 -0.4966 + 2.800 -0.8513 + 3.000 -0.8565 + 3.200 -0.5191 + 3.400 -0.2774 + 3.600 -0.2489 + 3.800 -0.3166 + 4.000 -0.3877 + 4.200 -0.4032 + 4.400 -0.4687 + 4.600 -0.5181 + 4.800 -0.5432 + 5.000 -0.4717 + 5.200 -0.3565 + 5.400 -0.2001 + 5.600 -0.0352 + 5.800 0.0796 + 6.000 0.0768 + 6.200 0.0178 + 6.400 -0.0331 + 6.600 -0.0707 + 6.800 -0.0854 + 7.000 -0.0387 + 7.200 -0.0054 + 7.400 0.0069 + 7.600 0.0048 + 7.800 0.0188 + 8.000 0.0079 + 8.200 -0.0097 + 8.400 -0.0101 + 8.600 -0.0066 + 8.800 0.0009 + 9.000 0.0204 + 9.200 0.0201 + 9.400 0.0268 + 9.600 0.0165 + 9.800 0.0434 +10.000 0.0651 +10.200 0.0747 +10.400 0.0786 +10.600 0.0731 +10.800 0.0581 +11.000 0.0502 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODP_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODP_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.2254 + 1.400 2.8526 + 1.600 2.2606 + 1.800 1.5528 + 2.000 0.9108 + 2.200 0.4581 + 2.400 0.6048 + 2.600 1.0748 + 2.800 1.0991 + 3.000 0.8965 + 3.200 0.4726 + 3.400 -0.3176 + 3.600 -0.9880 + 3.800 -1.2263 + 4.000 -1.0095 + 4.200 -0.7277 + 4.400 -0.4778 + 4.600 -0.3107 + 4.800 -0.3036 + 5.000 -0.3277 + 5.200 -0.3198 + 5.400 -0.3061 + 5.600 -0.2668 + 5.800 -0.1501 + 6.000 -0.0632 + 6.200 0.0501 + 6.400 0.1247 + 6.600 0.1236 + 6.800 0.0305 + 7.000 0.0200 + 7.200 0.0464 + 7.400 0.0762 + 7.600 0.0596 + 7.800 0.0051 + 8.000 -0.0617 + 8.200 -0.0986 + 8.400 -0.0971 + 8.600 -0.0523 + 8.800 -0.0568 + 9.000 -0.0333 + 9.200 0.0126 + 9.400 0.0741 + 9.600 0.1297 + 9.800 0.1093 +10.000 0.0864 +10.200 0.0817 +10.400 0.0633 +10.600 0.0708 +10.800 0.0817 +11.000 0.0949 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODSA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODSA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODSD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODSD.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODV_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODV_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/ODZn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/ODZn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWBr.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWBr.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWC0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWC0.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWC3.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWC3.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWCF.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWCF.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWCL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWCL.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWCN.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWCN.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.1953 + 1.400 2.9244 + 1.600 2.3534 + 1.800 1.4435 + 2.000 0.6411 + 2.200 0.1225 + 2.400 0.0946 + 2.600 0.3927 + 2.800 0.4328 + 3.000 0.4063 + 3.200 0.1954 + 3.400 -0.1943 + 3.600 -0.4652 + 3.800 -0.6988 + 4.000 -0.7124 + 4.200 -0.6304 + 4.400 -0.4904 + 4.600 -0.3772 + 4.800 -0.2944 + 5.000 -0.2389 + 5.200 -0.2005 + 5.400 -0.1727 + 5.600 -0.1291 + 5.800 -0.0840 + 6.000 -0.0547 + 6.200 -0.0235 + 6.400 -0.0044 + 6.600 0.0059 + 6.800 0.0071 + 7.000 0.0181 + 7.200 0.0108 + 7.400 -0.0009 + 7.600 -0.0266 + 7.800 -0.0472 + 8.000 -0.0619 + 8.200 -0.0556 + 8.400 -0.0690 + 8.600 -0.0565 + 8.800 -0.0393 + 9.000 -0.0113 + 9.200 0.0093 + 9.400 0.0357 + 9.600 0.0347 + 9.800 0.0317 +10.000 0.0215 +10.200 0.0201 +10.400 0.0196 +10.600 0.0326 +10.800 0.0476 +11.000 0.0749 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWCO.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWCO.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWCP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWCP.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 1.9474 + 1.400 1.6149 + 1.600 1.3236 + 1.800 0.9930 + 2.000 0.5172 + 2.200 0.2559 + 2.400 0.4162 + 2.600 0.2017 + 2.800 0.2991 + 3.000 0.2468 + 3.200 0.0140 + 3.400 -0.2938 + 3.600 -0.5590 + 3.800 -0.7257 + 4.000 -0.7239 + 4.200 -0.6490 + 4.400 -0.5468 + 4.600 -0.4784 + 4.800 -0.4396 + 5.000 -0.4120 + 5.200 -0.3735 + 5.400 -0.3217 + 5.600 -0.2628 + 5.800 -0.2049 + 6.000 -0.1664 + 6.200 -0.1518 + 6.400 -0.1415 + 6.600 -0.1316 + 6.800 -0.1188 + 7.000 -0.1011 + 7.200 -0.0883 + 7.400 -0.0827 + 7.600 -0.0781 + 7.800 -0.0646 + 8.000 -0.0510 + 8.200 -0.0357 + 8.400 -0.0258 + 8.600 -0.0074 + 8.800 0.0031 + 9.000 0.0157 + 9.200 0.0242 + 9.400 0.0313 + 9.600 0.0312 + 9.800 0.0372 +10.000 0.0455 +10.200 0.0638 +10.400 0.0779 +10.600 0.0920 +10.800 0.0975 +11.000 0.1048 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWCW.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWCW.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.1743 + 1.400 2.8524 + 1.600 2.3321 + 1.800 1.6622 + 2.000 1.0300 + 2.200 0.5548 + 2.400 0.3836 + 2.600 0.4334 + 2.800 0.2435 + 3.000 0.2149 + 3.200 0.1131 + 3.400 -0.1774 + 3.600 -0.4856 + 3.800 -0.7049 + 4.000 -0.7235 + 4.200 -0.6242 + 4.400 -0.4833 + 4.600 -0.3937 + 4.800 -0.3780 + 5.000 -0.3536 + 5.200 -0.3165 + 5.400 -0.2578 + 5.600 -0.2207 + 5.800 -0.1739 + 6.000 -0.1399 + 6.200 -0.1103 + 6.400 -0.0780 + 6.600 -0.0679 + 6.800 -0.0818 + 7.000 -0.0991 + 7.200 -0.1087 + 7.400 -0.1039 + 7.600 -0.1031 + 7.800 -0.0956 + 8.000 -0.0807 + 8.200 -0.0531 + 8.400 -0.0230 + 8.600 -0.0041 + 8.800 0.0059 + 9.000 0.0184 + 9.200 0.0415 + 9.400 0.0505 + 9.600 0.0429 + 9.800 0.0466 +10.000 0.0455 +10.200 0.0455 +10.400 0.0471 +10.600 0.0726 +10.800 0.0785 +11.000 0.0799 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWF_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWF_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 2.8912 + 2.000 3.1402 + 2.200 3.2493 + 2.400 2.9477 + 2.600 2.0575 + 2.800 1.0624 + 3.000 0.2168 + 3.200 -0.3150 + 3.400 -0.3295 + 3.600 -0.1521 + 3.800 -0.2715 + 4.000 -0.3310 + 4.200 -0.3174 + 4.400 -0.0881 + 4.600 -0.0570 + 4.800 -0.0144 + 5.000 -0.0673 + 5.200 -0.1100 + 5.400 -0.0420 + 5.600 -0.0085 + 5.800 0.0613 + 6.000 0.1786 + 6.200 0.1502 + 6.400 0.1581 + 6.600 0.1290 + 6.800 0.1088 + 7.000 0.0791 + 7.200 0.0810 + 7.400 0.1144 + 7.600 0.1823 + 7.800 0.1230 + 8.000 0.1316 + 8.200 0.0577 + 8.400 0.0138 + 8.600 -0.0080 + 8.800 -0.0622 + 9.000 -0.0555 + 9.200 -0.0425 + 9.400 -0.0514 + 9.600 0.0068 + 9.800 0.0330 +10.000 0.0158 +10.200 -0.0061 +10.400 0.0095 +10.600 0.0094 +10.800 0.0067 +11.000 0.0018 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWFe.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWFe.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWHL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWHL.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.7497 + 1.400 1.7261 + 1.600 1.0031 + 1.800 0.2624 + 2.000 -0.1440 + 2.200 -0.2127 + 2.400 -0.3284 + 2.600 -0.2578 + 2.800 -0.3724 + 3.000 -0.4776 + 3.200 -0.5374 + 3.400 -0.5065 + 3.600 -0.4230 + 3.800 -0.3560 + 4.000 -0.3458 + 4.200 -0.3243 + 4.400 -0.3045 + 4.600 -0.3130 + 4.800 -0.3050 + 5.000 -0.2621 + 5.200 -0.2430 + 5.400 -0.2387 + 5.600 -0.2532 + 5.800 -0.2539 + 6.000 -0.2331 + 6.200 -0.2076 + 6.400 -0.1654 + 6.600 -0.1282 + 6.800 -0.1026 + 7.000 -0.1125 + 7.200 -0.1119 + 7.400 -0.1035 + 7.600 -0.0928 + 7.800 -0.0903 + 8.000 -0.0814 + 8.200 -0.0824 + 8.400 -0.0481 + 8.600 -0.0064 + 8.800 0.0314 + 9.000 0.0505 + 9.200 0.0655 + 9.400 0.0427 + 9.600 0.0250 + 9.800 0.0320 +10.000 0.0510 +10.200 0.0544 +10.400 0.0639 +10.600 0.0756 +10.800 0.0921 +11.000 0.0924 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWMg.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWMg.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWMn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWMn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWN0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWN0.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWNA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWNA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWNC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWNC.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWND.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWND.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.1624 + 1.400 3.2300 + 1.600 2.7949 + 1.800 2.1430 + 2.000 1.4798 + 2.200 0.9389 + 2.400 0.5050 + 2.600 0.2438 + 2.800 0.0926 + 3.000 -0.4129 + 3.200 -0.5224 + 3.400 -0.3126 + 3.600 -0.1594 + 3.800 -0.1189 + 4.000 -0.1624 + 4.200 -0.2082 + 4.400 -0.2854 + 4.600 -0.3514 + 4.800 -0.3851 + 5.000 -0.4319 + 5.200 -0.4115 + 5.400 -0.3124 + 5.600 -0.2037 + 5.800 -0.1324 + 6.000 -0.0601 + 6.200 -0.0496 + 6.400 -0.0790 + 6.600 -0.0755 + 6.800 -0.0676 + 7.000 -0.0761 + 7.200 -0.1022 + 7.400 -0.1076 + 7.600 -0.1016 + 7.800 -0.1034 + 8.000 -0.0720 + 8.200 -0.0292 + 8.400 -0.0026 + 8.600 -0.0010 + 8.800 0.0013 + 9.000 0.0172 + 9.200 0.0104 + 9.400 -0.0030 + 9.600 -0.0073 + 9.800 0.0108 +10.000 0.0490 +10.200 0.0904 +10.400 0.1271 +10.600 0.1263 +10.800 0.0752 +11.000 0.0487 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWNP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWNP.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWNR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWNR.pmf Tue Aug 30 03:18:58 2016 -0400 |
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| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.6959 + 1.400 2.3681 + 1.600 1.8247 + 1.800 1.2953 + 2.000 0.8935 + 2.200 0.6290 + 2.400 0.3399 + 2.600 -0.2273 + 2.800 -0.4639 + 3.000 -0.5570 + 3.200 -0.3973 + 3.400 -0.2818 + 3.600 -0.1936 + 3.800 -0.2450 + 4.000 -0.3394 + 4.200 -0.3743 + 4.400 -0.3610 + 4.600 -0.3179 + 4.800 -0.3064 + 5.000 -0.2713 + 5.200 -0.2307 + 5.400 -0.1625 + 5.600 -0.0962 + 5.800 -0.0785 + 6.000 -0.0948 + 6.200 -0.1259 + 6.400 -0.1082 + 6.600 -0.0583 + 6.800 -0.0284 + 7.000 -0.0255 + 7.200 -0.0521 + 7.400 -0.0856 + 7.600 -0.0887 + 7.800 -0.0680 + 8.000 -0.0387 + 8.200 -0.0315 + 8.400 -0.0335 + 8.600 -0.0447 + 8.800 -0.0589 + 9.000 -0.0674 + 9.200 -0.0571 + 9.400 -0.0353 + 9.600 -0.0006 + 9.800 0.0496 +10.000 0.0761 +10.200 0.0739 +10.400 0.0629 +10.600 0.0621 +10.800 0.0644 +11.000 0.0846 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWNS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWNS.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWOA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWOA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 1.6749 + 1.400 1.3069 + 1.600 1.2340 + 1.800 1.4007 + 2.000 1.4981 + 2.200 0.8988 + 2.400 0.3074 + 2.600 -0.3052 + 2.800 -0.7132 + 3.000 -0.8946 + 3.200 -0.7093 + 3.400 -0.4526 + 3.600 -0.2742 + 3.800 -0.2193 + 4.000 -0.1970 + 4.200 -0.1727 + 4.400 -0.1719 + 4.600 -0.1909 + 4.800 -0.2293 + 5.000 -0.2238 + 5.200 -0.1827 + 5.400 -0.1242 + 5.600 -0.0723 + 5.800 -0.0460 + 6.000 -0.0360 + 6.200 -0.0399 + 6.400 -0.0737 + 6.600 -0.0875 + 6.800 -0.1031 + 7.000 -0.1222 + 7.200 -0.1207 + 7.400 -0.1193 + 7.600 -0.1222 + 7.800 -0.1298 + 8.000 -0.1136 + 8.200 -0.0766 + 8.400 -0.0520 + 8.600 -0.0267 + 8.800 -0.0029 + 9.000 0.0013 + 9.200 0.0103 + 9.400 0.0275 + 9.600 0.0498 + 9.800 0.0758 +10.000 0.0971 +10.200 0.1045 +10.400 0.0955 +10.600 0.0829 +10.800 0.0738 +11.000 0.0669 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWOC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWOC.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.5337 + 1.400 2.5656 + 1.600 2.5655 + 1.800 2.3095 + 2.000 1.7500 + 2.200 0.8876 + 2.400 -0.2912 + 2.600 -0.7383 + 2.800 -0.8290 + 3.000 -0.7368 + 3.200 -0.5550 + 3.400 -0.3647 + 3.600 -0.2013 + 3.800 -0.1602 + 4.000 -0.1949 + 4.200 -0.2470 + 4.400 -0.3046 + 4.600 -0.3148 + 4.800 -0.3111 + 5.000 -0.2579 + 5.200 -0.1672 + 5.400 -0.0932 + 5.600 -0.0436 + 5.800 -0.0240 + 6.000 -0.0222 + 6.200 -0.0308 + 6.400 -0.0373 + 6.600 -0.0468 + 6.800 -0.0693 + 7.000 -0.0868 + 7.200 -0.0998 + 7.400 -0.0926 + 7.600 -0.0656 + 7.800 -0.0542 + 8.000 -0.0361 + 8.200 -0.0336 + 8.400 -0.0277 + 8.600 -0.0167 + 8.800 -0.0093 + 9.000 0.0186 + 9.200 0.0379 + 9.400 0.0395 + 9.600 0.0513 + 9.800 0.0388 +10.000 0.0381 +10.200 0.0369 +10.400 0.0580 +10.600 0.0681 +10.800 0.0719 +11.000 0.0684 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWOD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWOD.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.7390 + 1.400 2.6567 + 1.600 2.2399 + 1.800 1.3849 + 2.000 0.9439 + 2.200 0.4964 + 2.400 0.0774 + 2.600 -0.4369 + 2.800 -0.7424 + 3.000 -0.8423 + 3.200 -0.7314 + 3.400 -0.5105 + 3.600 -0.3529 + 3.800 -0.3286 + 4.000 -0.3433 + 4.200 -0.3647 + 4.400 -0.4035 + 4.600 -0.4265 + 4.800 -0.4095 + 5.000 -0.3778 + 5.200 -0.3306 + 5.400 -0.2708 + 5.600 -0.2133 + 5.800 -0.1653 + 6.000 -0.1395 + 6.200 -0.1188 + 6.400 -0.1149 + 6.600 -0.1073 + 6.800 -0.1011 + 7.000 -0.1000 + 7.200 -0.1053 + 7.400 -0.1020 + 7.600 -0.0902 + 7.800 -0.0687 + 8.000 -0.0493 + 8.200 -0.0320 + 8.400 -0.0192 + 8.600 -0.0101 + 8.800 -0.0087 + 9.000 -0.0048 + 9.200 0.0047 + 9.400 0.0227 + 9.600 0.0452 + 9.800 0.0674 +10.000 0.0795 +10.200 0.0781 +10.400 0.0781 +10.600 0.0880 +10.800 0.0984 +11.000 0.1066 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWOE.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWOE.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.9509 + 1.400 2.7789 + 1.600 2.4646 + 1.800 1.9569 + 2.000 1.3528 + 2.200 0.7908 + 2.400 0.3343 + 2.600 -0.0537 + 2.800 -0.6251 + 3.000 -0.3955 + 3.200 -0.5250 + 3.400 -0.4452 + 3.600 -0.3634 + 3.800 -0.3290 + 4.000 -0.3506 + 4.200 -0.3867 + 4.400 -0.4346 + 4.600 -0.4769 + 4.800 -0.4761 + 5.000 -0.4767 + 5.200 -0.4686 + 5.400 -0.4372 + 5.600 -0.4082 + 5.800 -0.3862 + 6.000 -0.3535 + 6.200 -0.2776 + 6.400 -0.1843 + 6.600 -0.0993 + 6.800 -0.0557 + 7.000 -0.0428 + 7.200 -0.0536 + 7.400 -0.0683 + 7.600 -0.0697 + 7.800 -0.0631 + 8.000 -0.0623 + 8.200 -0.0460 + 8.400 -0.0319 + 8.600 -0.0134 + 8.800 -0.0025 + 9.000 0.0078 + 9.200 0.0147 + 9.400 0.0305 + 9.600 0.0507 + 9.800 0.0637 +10.000 0.0625 +10.200 0.0685 +10.400 0.0851 +10.600 0.0948 +10.800 0.1040 +11.000 0.1103 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWOR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWOR.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 2.8859 + 1.800 3.1600 + 2.000 3.3764 + 2.200 2.5748 + 2.400 1.9985 + 2.600 1.5087 + 2.800 1.0328 + 3.000 0.8323 + 3.200 1.0142 + 3.400 1.0695 + 3.600 0.3987 + 3.800 -0.0836 + 4.000 0.1706 + 4.200 -0.1407 + 4.400 -0.2784 + 4.600 -0.3019 + 4.800 -0.4322 + 5.000 -0.6234 + 5.200 -0.6177 + 5.400 -0.4914 + 5.600 -0.4500 + 5.800 -0.4738 + 6.000 -0.4283 + 6.200 -0.3457 + 6.400 -0.2514 + 6.600 -0.1477 + 6.800 -0.1394 + 7.000 -0.0624 + 7.200 0.0142 + 7.400 0.0666 + 7.600 0.0450 + 7.800 0.0084 + 8.000 -0.0409 + 8.200 -0.0199 + 8.400 0.0288 + 8.600 0.0946 + 8.800 0.0290 + 9.000 0.0027 + 9.200 -0.0237 + 9.400 0.0037 + 9.600 0.0459 + 9.800 0.1049 +10.000 0.1146 +10.200 0.1153 +10.400 0.1556 +10.600 0.1812 +10.800 0.1495 +11.000 0.1259 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWOS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWOS.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.7676 + 1.400 2.4214 + 1.600 2.0621 + 1.800 1.9046 + 2.000 1.4602 + 2.200 0.6053 + 2.400 -0.1494 + 2.600 -0.5537 + 2.800 -0.8927 + 3.000 -0.7732 + 3.200 -0.5939 + 3.400 -0.3831 + 3.600 -0.3087 + 3.800 -0.3754 + 4.000 -0.4318 + 4.200 -0.4700 + 4.400 -0.4661 + 4.600 -0.4743 + 4.800 -0.4787 + 5.000 -0.4573 + 5.200 -0.3981 + 5.400 -0.3181 + 5.600 -0.2024 + 5.800 -0.1283 + 6.000 -0.0744 + 6.200 -0.0764 + 6.400 -0.0859 + 6.600 -0.1057 + 6.800 -0.1193 + 7.000 -0.1394 + 7.200 -0.1416 + 7.400 -0.1286 + 7.600 -0.0953 + 7.800 -0.0621 + 8.000 -0.0329 + 8.200 -0.0188 + 8.400 -0.0113 + 8.600 -0.0067 + 8.800 0.0000 + 9.000 0.0047 + 9.200 0.0100 + 9.400 0.0189 + 9.600 0.0399 + 9.800 0.0698 +10.000 0.0933 +10.200 0.1142 +10.400 0.1253 +10.600 0.1296 +10.800 0.1255 +11.000 0.1272 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWP_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWP_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.1645 + 1.400 3.0933 + 1.600 2.8540 + 1.800 2.4784 + 2.000 1.8335 + 2.200 1.1225 + 2.400 0.6131 + 2.600 0.4448 + 2.800 0.4439 + 3.000 0.1941 + 3.200 0.1041 + 3.400 -0.3337 + 3.600 -0.8645 + 3.800 -1.1150 + 4.000 -1.1078 + 4.200 -0.9085 + 4.400 -0.6444 + 4.600 -0.3901 + 4.800 -0.2808 + 5.000 -0.2390 + 5.200 -0.2140 + 5.400 -0.2014 + 5.600 -0.2304 + 5.800 -0.2418 + 6.000 -0.2358 + 6.200 -0.2115 + 6.400 -0.1659 + 6.600 -0.1074 + 6.800 -0.0622 + 7.000 -0.0312 + 7.200 -0.0295 + 7.400 -0.0451 + 7.600 -0.0788 + 7.800 -0.1116 + 8.000 -0.1282 + 8.200 -0.1203 + 8.400 -0.0938 + 8.600 -0.0499 + 8.800 -0.0106 + 9.000 0.0479 + 9.200 0.0952 + 9.400 0.1016 + 9.600 0.0874 + 9.800 0.0723 +10.000 0.0741 +10.200 0.0953 +10.400 0.1137 +10.600 0.1290 +10.800 0.1155 +11.000 0.1062 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWSA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWSA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWSD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWSD.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWV_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWV_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/OWZn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/OWZn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SABr.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SABr.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SAC0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SAC0.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SAC3.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SAC3.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 3.0000 + 2.200 2.8932 + 2.400 3.2669 + 2.600 2.9437 + 2.800 2.7943 + 3.000 2.5388 + 3.200 2.0918 + 3.400 1.3758 + 3.600 0.5902 + 3.800 -0.0907 + 4.000 -0.6001 + 4.200 -0.9904 + 4.400 -0.5520 + 4.600 -0.4966 + 4.800 -0.3392 + 5.000 -0.3144 + 5.200 -0.2352 + 5.400 -0.2209 + 5.600 -0.1651 + 5.800 -0.0501 + 6.000 0.0789 + 6.200 0.2381 + 6.400 0.3531 + 6.600 0.2932 + 6.800 0.1496 + 7.000 -0.0808 + 7.200 -0.0838 + 7.400 0.0193 + 7.600 0.1091 + 7.800 0.1880 + 8.000 0.1488 + 8.200 0.0137 + 8.400 -0.1350 + 8.600 -0.1566 + 8.800 -0.0627 + 9.000 0.0239 + 9.200 0.1855 + 9.400 0.2959 + 9.600 0.2631 + 9.800 0.1850 +10.000 0.0627 +10.200 0.0666 +10.400 0.0732 +10.600 0.0856 +10.800 0.0543 +11.000 -0.0096 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SACF.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SACF.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 2.9045 + 2.200 3.1372 + 2.400 3.3068 + 2.600 2.6170 + 2.800 2.2106 + 3.000 1.7815 + 3.200 1.4295 + 3.400 1.1091 + 3.600 0.8237 + 3.800 0.3659 + 4.000 -0.4301 + 4.200 -0.7654 + 4.400 -0.4549 + 4.600 -0.5036 + 4.800 -0.2433 + 5.000 -0.0744 + 5.200 -0.0170 + 5.400 -0.0528 + 5.600 -0.0322 + 5.800 -0.1195 + 6.000 -0.1873 + 6.200 -0.1006 + 6.400 0.0337 + 6.600 0.0648 + 6.800 0.0915 + 7.000 0.1394 + 7.200 0.0941 + 7.400 0.0413 + 7.600 0.0323 + 7.800 0.0386 + 8.000 0.0549 + 8.200 0.0798 + 8.400 0.0969 + 8.600 0.0453 + 8.800 0.0086 + 9.000 0.0681 + 9.200 0.1063 + 9.400 0.1577 + 9.600 0.2185 + 9.800 0.1629 +10.000 0.0228 +10.200 -0.0553 +10.400 -0.0701 +10.600 -0.0675 +10.800 -0.0372 +11.000 0.0059 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SACL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SACL.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SACN.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SACN.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 3.0000 + 2.200 3.0000 + 2.400 3.0000 + 2.600 2.9018 + 2.800 3.1240 + 3.000 3.2280 + 3.200 2.9311 + 3.400 2.2326 + 3.600 1.1920 + 3.800 0.3524 + 4.000 -0.1387 + 4.200 -0.3513 + 4.400 -0.1430 + 4.600 -0.2918 + 4.800 -0.5193 + 5.000 -0.4816 + 5.200 -0.1836 + 5.400 0.2354 + 5.600 0.4529 + 5.800 0.5418 + 6.000 0.4629 + 6.200 0.1366 + 6.400 0.0094 + 6.600 0.1980 + 6.800 0.3548 + 7.000 0.5493 + 7.200 0.6712 + 7.400 0.5949 + 7.600 0.4854 + 7.800 0.3007 + 8.000 0.1251 + 8.200 0.1285 + 8.400 0.1292 + 8.600 0.1190 + 8.800 0.1317 + 9.000 0.0867 + 9.200 0.0641 + 9.400 0.0077 + 9.600 -0.0348 + 9.800 -0.0077 +10.000 -0.0342 +10.200 -0.0102 +10.400 -0.0189 +10.600 -0.0603 +10.800 -0.0753 +11.000 -0.1327 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SACO.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SACO.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SACP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SACP.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 2.9163 + 1.800 3.1308 + 2.000 3.2424 + 2.200 2.7646 + 2.400 2.0993 + 2.600 1.9023 + 2.800 2.0357 + 3.000 2.1562 + 3.200 2.1093 + 3.400 1.6969 + 3.600 0.7544 + 3.800 -0.0073 + 4.000 -0.0459 + 4.200 0.1570 + 4.400 0.1085 + 4.600 -0.0008 + 4.800 0.0044 + 5.000 -0.0079 + 5.200 -0.0425 + 5.400 -0.0989 + 5.600 -0.0889 + 5.800 -0.1329 + 6.000 -0.0949 + 6.200 0.0470 + 6.400 0.1648 + 6.600 0.1662 + 6.800 0.1259 + 7.000 0.0820 + 7.200 -0.0150 + 7.400 -0.0737 + 7.600 -0.0154 + 7.800 0.0306 + 8.000 0.0886 + 8.200 0.0920 + 8.400 0.0399 + 8.600 -0.0387 + 8.800 -0.1074 + 9.000 -0.0613 + 9.200 0.0284 + 9.400 0.1013 + 9.600 0.0882 + 9.800 0.0136 +10.000 -0.0462 +10.200 -0.1255 +10.400 -0.1600 +10.600 -0.1053 +10.800 -0.0123 +11.000 0.0155 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SACW.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SACW.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 3.0000 + 2.200 3.0000 + 2.400 3.0000 + 2.600 2.9063 + 2.800 3.1277 + 3.000 3.1889 + 3.200 2.9245 + 3.400 2.3142 + 3.600 1.4269 + 3.800 0.4552 + 4.000 -0.2813 + 4.200 -0.4499 + 4.400 -0.3183 + 4.600 -0.2104 + 4.800 0.0495 + 5.000 0.1406 + 5.200 0.0758 + 5.400 -0.0814 + 5.600 -0.0307 + 5.800 0.0459 + 6.000 0.0499 + 6.200 0.1645 + 6.400 0.0459 + 6.600 -0.0818 + 6.800 -0.1155 + 7.000 -0.0733 + 7.200 0.0340 + 7.400 0.0468 + 7.600 0.1046 + 7.800 0.1798 + 8.000 0.2290 + 8.200 0.2609 + 8.400 0.2136 + 8.600 0.0605 + 8.800 -0.0941 + 9.000 -0.0865 + 9.200 0.0449 + 9.400 0.1403 + 9.600 0.1072 + 9.800 -0.0122 +10.000 -0.0972 +10.200 -0.1189 +10.400 -0.0318 +10.600 0.0484 +10.800 0.0276 +11.000 -0.0449 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SAF_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SAF_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SAFe.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SAFe.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SAHL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SAHL.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SAMg.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SAMg.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SAMn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SAMn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SAN0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SAN0.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SANA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SANA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SANC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SANC.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 3.0000 + 2.200 3.0000 + 2.400 2.8973 + 2.600 3.1578 + 2.800 3.1547 + 3.000 2.9508 + 3.200 2.4097 + 3.400 0.9696 + 3.600 0.2824 + 3.800 0.1225 + 4.000 0.4971 + 4.200 0.8958 + 4.400 0.7659 + 4.600 0.4921 + 4.800 -0.1443 + 5.000 -0.4622 + 5.200 -0.1277 + 5.400 -0.4186 + 5.600 -0.3938 + 5.800 -0.1323 + 6.000 0.2072 + 6.200 0.5704 + 6.400 0.7616 + 6.600 0.7085 + 6.800 0.4437 + 7.000 0.1622 + 7.200 0.0543 + 7.400 0.0028 + 7.600 -0.0450 + 7.800 0.1072 + 8.000 0.0177 + 8.200 0.0011 + 8.400 0.0068 + 8.600 0.0339 + 8.800 0.0648 + 9.000 0.0298 + 9.200 0.0341 + 9.400 0.0241 + 9.600 0.0829 + 9.800 0.1841 +10.000 0.1442 +10.200 -0.0011 +10.400 -0.1565 +10.600 -0.2167 +10.800 -0.1318 +11.000 -0.0024 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SAND.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SAND.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SANP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SANP.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SANR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SANR.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 2.8928 + 2.000 3.1656 + 2.200 3.3158 + 2.400 2.5785 + 2.600 2.2463 + 2.800 1.3922 + 3.000 1.2740 + 3.200 1.4345 + 3.400 1.6039 + 3.600 1.4135 + 3.800 0.4781 + 4.000 -0.3080 + 4.200 -0.5457 + 4.400 -0.9282 + 4.600 -0.4514 + 4.800 -0.5068 + 5.000 -0.3603 + 5.200 -0.2330 + 5.400 -0.0480 + 5.600 0.1040 + 5.800 0.1865 + 6.000 0.3101 + 6.200 0.3951 + 6.400 0.4663 + 6.600 0.4500 + 6.800 0.3473 + 7.000 0.2731 + 7.200 0.1345 + 7.400 0.1216 + 7.600 0.2087 + 7.800 0.2663 + 8.000 0.2071 + 8.200 0.1236 + 8.400 0.1103 + 8.600 0.1470 + 8.800 0.1028 + 9.000 0.1341 + 9.200 0.0633 + 9.400 -0.0097 + 9.600 -0.0889 + 9.800 -0.0549 +10.000 0.0324 +10.200 0.0405 +10.400 0.0144 +10.600 0.0165 +10.800 -0.0506 +11.000 -0.0943 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SANS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SANS.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SAOA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SAOA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 3.0000 + 2.200 2.9000 + 2.400 3.2500 + 2.600 2.9630 + 2.800 2.7919 + 3.000 2.5372 + 3.200 2.0882 + 3.400 1.6675 + 3.600 1.1144 + 3.800 0.6494 + 4.000 0.1752 + 4.200 -0.4167 + 4.400 -0.2183 + 4.600 -0.3077 + 4.800 -0.1843 + 5.000 -0.0228 + 5.200 -0.1183 + 5.400 -0.1075 + 5.600 -0.1247 + 5.800 -0.0570 + 6.000 0.0448 + 6.200 0.2008 + 6.400 0.2984 + 6.600 0.3440 + 6.800 0.2853 + 7.000 0.2110 + 7.200 0.0710 + 7.400 -0.0320 + 7.600 -0.1502 + 7.800 -0.2337 + 8.000 -0.2194 + 8.200 -0.0878 + 8.400 -0.0284 + 8.600 0.0539 + 8.800 0.0938 + 9.000 0.0704 + 9.200 0.0753 + 9.400 0.1177 + 9.600 0.1040 + 9.800 0.0737 +10.000 0.0177 +10.200 -0.0204 +10.400 -0.0101 +10.600 0.0103 +10.800 0.0482 +11.000 0.0332 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SAOC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SAOC.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 2.8851 + 2.200 3.2873 + 2.400 2.9734 + 2.600 2.8429 + 2.800 2.2840 + 3.000 1.6880 + 3.200 1.8746 + 3.400 1.9526 + 3.600 2.0166 + 3.800 2.5393 + 4.000 2.3567 + 4.200 2.3763 + 4.400 1.7672 + 4.600 1.3045 + 4.800 0.6704 + 5.000 0.0364 + 5.200 0.3199 + 5.400 0.7162 + 5.600 0.5887 + 5.800 0.7211 + 6.000 0.6047 + 6.200 0.3970 + 6.400 0.4952 + 6.600 0.5605 + 6.800 0.5013 + 7.000 0.4511 + 7.200 0.3292 + 7.400 0.2049 + 7.600 0.0149 + 7.800 -0.0317 + 8.000 -0.0228 + 8.200 0.0033 + 8.400 0.0462 + 8.600 0.0631 + 8.800 -0.0136 + 9.000 -0.0587 + 9.200 -0.0858 + 9.400 -0.1034 + 9.600 -0.0525 + 9.800 -0.0764 +10.000 -0.1029 +10.200 -0.1587 +10.400 -0.2157 +10.600 -0.1875 +10.800 -0.1364 +11.000 -0.0610 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SAOD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SAOD.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 3.0000 + 2.200 3.0000 + 2.400 2.9259 + 2.600 3.1150 + 2.800 3.1019 + 3.000 2.9472 + 3.200 2.5314 + 3.400 1.8474 + 3.600 0.9858 + 3.800 0.3301 + 4.000 -0.0110 + 4.200 -0.1376 + 4.400 -0.2116 + 4.600 -0.0993 + 4.800 -0.1045 + 5.000 -0.1068 + 5.200 -0.1298 + 5.400 -0.1209 + 5.600 -0.1685 + 5.800 -0.0631 + 6.000 0.1382 + 6.200 0.3003 + 6.400 0.4668 + 6.600 0.3892 + 6.800 0.1929 + 7.000 -0.0603 + 7.200 -0.2428 + 7.400 -0.2390 + 7.600 -0.1734 + 7.800 -0.0197 + 8.000 0.0768 + 8.200 0.0800 + 8.400 -0.0262 + 8.600 -0.1600 + 8.800 -0.1555 + 9.000 -0.0923 + 9.200 -0.0274 + 9.400 0.0457 + 9.600 0.0036 + 9.800 -0.1182 +10.000 -0.1670 +10.200 -0.0876 +10.400 -0.0036 +10.600 0.0558 +10.800 0.0583 +11.000 0.0197 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SAOE.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SAOE.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SAOR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SAOR.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SAOS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SAOS.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.0000 + 1.400 3.0000 + 1.600 3.0000 + 1.800 3.0000 + 2.000 2.9202 + 2.200 3.1994 + 2.400 2.9720 + 2.600 2.8191 + 2.800 2.7484 + 3.000 2.1164 + 3.200 1.7054 + 3.400 1.7337 + 3.600 1.8318 + 3.800 1.7338 + 4.000 1.2035 + 4.200 1.0288 + 4.400 0.5404 + 4.600 0.2035 + 4.800 0.5683 + 5.000 0.6165 + 5.200 0.4554 + 5.400 0.3119 + 5.600 0.1503 + 5.800 0.0242 + 6.000 -0.0343 + 6.200 0.0125 + 6.400 0.2519 + 6.600 0.4470 + 6.800 0.5444 + 7.000 0.4804 + 7.200 0.2984 + 7.400 0.1294 + 7.600 0.0895 + 7.800 0.1127 + 8.000 0.1731 + 8.200 0.1987 + 8.400 0.2040 + 8.600 0.1667 + 8.800 0.1097 + 9.000 0.1008 + 9.200 0.0988 + 9.400 0.0071 + 9.600 -0.0184 + 9.800 -0.0125 +10.000 -0.0240 +10.200 -0.0416 +10.400 -0.0064 +10.600 -0.0137 +10.800 -0.0745 +11.000 -0.1585 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SAP_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SAP_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SASA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SASA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SASD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SASD.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SAV_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SAV_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SAZn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SAZn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDBr.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDBr.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDC0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDC0.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDC3.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDC3.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.9188 + 1.400 2.7736 + 1.600 2.3661 + 1.800 1.5545 + 2.000 0.7841 + 2.200 0.0740 + 2.400 -0.2301 + 2.600 -0.2858 + 2.800 -0.4332 + 3.000 0.2093 + 3.200 -0.0106 + 3.400 -0.1362 + 3.600 -0.3265 + 3.800 -0.7557 + 4.000 -1.0262 + 4.200 -1.2053 + 4.400 -1.2189 + 4.600 -1.1139 + 4.800 -0.8040 + 5.000 -0.5102 + 5.200 -0.2279 + 5.400 -0.1005 + 5.600 -0.1549 + 5.800 -0.2826 + 6.000 -0.4054 + 6.200 -0.3528 + 6.400 -0.1919 + 6.600 0.0977 + 6.800 0.2978 + 7.000 0.2921 + 7.200 0.1999 + 7.400 0.1390 + 7.600 0.0392 + 7.800 0.0122 + 8.000 -0.0028 + 8.200 0.0034 + 8.400 -0.0313 + 8.600 -0.1119 + 8.800 -0.1337 + 9.000 -0.1052 + 9.200 -0.0987 + 9.400 0.0284 + 9.600 0.0737 + 9.800 0.1674 +10.000 0.1831 +10.200 0.2619 +10.400 0.3565 +10.600 0.2997 +10.800 0.2717 +11.000 0.2642 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDCF.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDCF.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.8924 + 1.400 2.1962 + 1.600 1.1858 + 1.800 0.0830 + 2.000 -0.6922 + 2.200 -0.8780 + 2.400 -0.4969 + 2.600 -0.1350 + 2.800 0.6249 + 3.000 1.0693 + 3.200 1.0825 + 3.400 0.6343 + 3.600 0.0656 + 3.800 -0.3835 + 4.000 -0.5090 + 4.200 -0.3498 + 4.400 -0.0945 + 4.600 -0.0124 + 4.800 -0.1023 + 5.000 -0.2387 + 5.200 -0.2267 + 5.400 -0.1977 + 5.600 -0.1333 + 5.800 -0.1728 + 6.000 -0.2521 + 6.200 -0.3022 + 6.400 -0.3295 + 6.600 -0.2716 + 6.800 -0.1829 + 7.000 -0.1202 + 7.200 -0.1069 + 7.400 -0.0938 + 7.600 -0.0141 + 7.800 -0.0220 + 8.000 -0.0419 + 8.200 0.0046 + 8.400 0.0022 + 8.600 -0.0394 + 8.800 -0.0591 + 9.000 -0.0274 + 9.200 -0.0254 + 9.400 -0.0240 + 9.600 -0.0003 + 9.800 0.0190 +10.000 0.0144 +10.200 0.0178 +10.400 0.0542 +10.600 0.0660 +10.800 0.0686 +11.000 0.0758 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDCL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDCL.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDCN.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDCN.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.4416 + 1.400 1.6227 + 1.600 1.2277 + 1.800 0.7487 + 2.000 -0.3319 + 2.200 -0.4734 + 2.400 -0.1204 + 2.600 -0.1917 + 2.800 0.3062 + 3.000 1.3815 + 3.200 0.8799 + 3.400 -0.0763 + 3.600 -0.6192 + 3.800 -0.2987 + 4.000 -0.3184 + 4.200 0.0498 + 4.400 0.3333 + 4.600 0.0978 + 4.800 -0.1744 + 5.000 -0.2756 + 5.200 -0.4739 + 5.400 -0.4606 + 5.600 -0.3836 + 5.800 -0.3707 + 6.000 -0.3228 + 6.200 -0.1542 + 6.400 0.0263 + 6.600 0.1271 + 6.800 0.2351 + 7.000 0.1730 + 7.200 -0.0194 + 7.400 -0.0808 + 7.600 0.0528 + 7.800 0.1583 + 8.000 0.2484 + 8.200 0.2710 + 8.400 0.1657 + 8.600 -0.0151 + 8.800 -0.0551 + 9.000 0.0763 + 9.200 0.1552 + 9.400 0.0647 + 9.600 -0.0293 + 9.800 -0.0595 +10.000 -0.0864 +10.200 -0.0128 +10.400 0.1595 +10.600 0.2762 +10.800 0.2160 +11.000 0.1366 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDCO.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDCO.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.7209 + 1.400 2.3026 + 1.600 1.7814 + 1.800 0.7793 + 2.000 0.0703 + 2.200 0.4908 + 2.400 1.3401 + 2.600 1.4953 + 2.800 2.1038 + 3.000 1.4802 + 3.200 0.6216 + 3.400 -0.0880 + 3.600 -0.4519 + 3.800 0.0324 + 4.000 0.3049 + 4.200 0.8184 + 4.400 1.2832 + 4.600 1.0448 + 4.800 0.5679 + 5.000 -0.0675 + 5.200 -0.4144 + 5.400 -0.0451 + 5.600 -0.1563 + 5.800 -0.0473 + 6.000 -0.1132 + 6.200 -0.1431 + 6.400 0.0300 + 6.600 0.0281 + 6.800 -0.0470 + 7.000 -0.0688 + 7.200 -0.0767 + 7.400 -0.0349 + 7.600 -0.0678 + 7.800 -0.1107 + 8.000 -0.1703 + 8.200 -0.3105 + 8.400 -0.3453 + 8.600 -0.2688 + 8.800 -0.2252 + 9.000 -0.1901 + 9.200 -0.0288 + 9.400 0.2134 + 9.600 0.3605 + 9.800 0.3881 +10.000 0.3450 +10.200 0.2244 +10.400 0.0573 +10.600 -0.0844 +10.800 -0.0648 +11.000 -0.0465 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDCP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDCP.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.2376 + 1.400 2.9091 + 1.600 2.1257 + 1.800 0.8867 + 2.000 -0.4342 + 2.200 -1.1143 + 2.400 -0.9000 + 2.600 -0.3103 + 2.800 0.0349 + 3.000 0.4287 + 3.200 0.4200 + 3.400 0.1220 + 3.600 -0.0408 + 3.800 -0.0491 + 4.000 -0.1712 + 4.200 -0.2051 + 4.400 -0.0833 + 4.600 -0.1512 + 4.800 -0.2829 + 5.000 -0.3604 + 5.200 -0.3168 + 5.400 -0.1819 + 5.600 -0.0368 + 5.800 0.0571 + 6.000 0.0038 + 6.200 -0.0447 + 6.400 -0.0418 + 6.600 -0.0478 + 6.800 -0.0363 + 7.000 -0.0602 + 7.200 -0.0459 + 7.400 0.0178 + 7.600 0.0883 + 7.800 0.1517 + 8.000 0.1605 + 8.200 0.0925 + 8.400 0.0389 + 8.600 0.0558 + 8.800 0.1490 + 9.000 0.1304 + 9.200 0.1046 + 9.400 0.0737 + 9.600 0.0159 + 9.800 -0.0198 +10.000 -0.0197 +10.200 0.0118 +10.400 0.0058 +10.600 -0.0034 +10.800 0.0550 +11.000 0.0661 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDCW.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDCW.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDF_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDF_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDFe.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDFe.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDHL.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDHL.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDMg.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDMg.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDMn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDMn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDN0.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDN0.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDNA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDNA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDNC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDNC.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDND.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDND.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDNP.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDNP.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDNR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDNR.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.9485 + 1.400 2.8577 + 1.600 2.1425 + 1.800 1.3149 + 2.000 1.3987 + 2.200 1.8676 + 2.400 2.1047 + 2.600 1.7215 + 2.800 0.2379 + 3.000 -0.6082 + 3.200 -1.7160 + 3.400 -1.4578 + 3.600 -0.9171 + 3.800 -0.9138 + 4.000 -0.8624 + 4.200 -0.8958 + 4.400 -0.6180 + 4.600 -0.1334 + 4.800 0.2075 + 5.000 0.2754 + 5.200 0.1492 + 5.400 -0.0101 + 5.600 -0.1079 + 5.800 -0.2144 + 6.000 -0.1498 + 6.200 -0.2982 + 6.400 -0.3633 + 6.600 -0.3828 + 6.800 -0.1709 + 7.000 -0.0267 + 7.200 0.1195 + 7.400 0.1755 + 7.600 0.1999 + 7.800 0.1752 + 8.000 0.1737 + 8.200 0.1333 + 8.400 0.1192 + 8.600 0.0554 + 8.800 0.0567 + 9.000 0.0628 + 9.200 0.1422 + 9.400 0.1945 + 9.600 0.1647 + 9.800 0.0925 +10.000 0.0239 +10.200 0.0301 +10.400 0.0692 +10.600 0.0522 +10.800 0.0224 +11.000 0.0238 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDNS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDNS.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDOA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDOA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.2341 + 1.400 3.3383 + 1.600 2.7246 + 1.800 1.8998 + 2.000 0.4906 + 2.200 -0.5728 + 2.400 -0.1056 + 2.600 0.9570 + 2.800 1.9527 + 3.000 1.7806 + 3.200 1.0676 + 3.400 0.0903 + 3.600 -0.7725 + 3.800 -0.6335 + 4.000 -0.4187 + 4.200 -0.6966 + 4.400 -0.6723 + 4.600 -0.6840 + 4.800 -0.5777 + 5.000 -0.3866 + 5.200 -0.3002 + 5.400 -0.3296 + 5.600 -0.4002 + 5.800 -0.4614 + 6.000 -0.3324 + 6.200 -0.1643 + 6.400 -0.0312 + 6.600 0.0318 + 6.800 -0.0083 + 7.000 -0.0944 + 7.200 -0.2634 + 7.400 -0.3814 + 7.600 -0.4344 + 7.800 -0.3366 + 8.000 -0.2395 + 8.200 -0.1116 + 8.400 0.0400 + 8.600 0.1801 + 8.800 0.2784 + 9.000 0.3615 + 9.200 0.3672 + 9.400 0.2896 + 9.600 0.1383 + 9.800 0.1265 +10.000 0.0682 +10.200 0.0424 +10.400 0.0969 +10.600 0.1270 +10.800 0.1963 +11.000 0.2613 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDOC.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDOC.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.2071 + 1.400 3.3710 + 1.600 2.9455 + 1.800 1.3985 + 2.000 0.4263 + 2.200 -0.4127 + 2.400 0.1763 + 2.600 1.1067 + 2.800 1.9092 + 3.000 1.6178 + 3.200 1.0601 + 3.400 0.4811 + 3.600 0.3057 + 3.800 -0.0141 + 4.000 0.1772 + 4.200 -0.1076 + 4.400 0.1278 + 4.600 0.3645 + 4.800 0.4382 + 5.000 0.2269 + 5.200 0.0829 + 5.400 0.0061 + 5.600 -0.2429 + 5.800 -0.2529 + 6.000 -0.2516 + 6.200 -0.1019 + 6.400 0.0152 + 6.600 0.1048 + 6.800 0.1085 + 7.000 0.0225 + 7.200 -0.0734 + 7.400 -0.0999 + 7.600 -0.0459 + 7.800 0.0542 + 8.000 0.0023 + 8.200 -0.1174 + 8.400 -0.2079 + 8.600 -0.2718 + 8.800 -0.3078 + 9.000 -0.2330 + 9.200 -0.1388 + 9.400 -0.0946 + 9.600 -0.0539 + 9.800 0.0785 +10.000 0.1652 +10.200 0.1493 +10.400 0.1324 +10.600 0.1078 +10.800 0.0681 +11.000 0.0500 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDOD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDOD.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 3.2019 + 1.400 3.3218 + 1.600 2.7430 + 1.800 1.9023 + 2.000 1.0052 + 2.200 -0.1741 + 2.400 -0.1729 + 2.600 0.4815 + 2.800 1.2041 + 3.000 1.0690 + 3.200 0.6742 + 3.400 0.2278 + 3.600 -0.4224 + 3.800 -0.6441 + 4.000 -0.0998 + 4.200 -0.1307 + 4.400 0.0704 + 4.600 0.1955 + 4.800 0.0611 + 5.000 -0.1745 + 5.200 -0.3838 + 5.400 -0.3259 + 5.600 -0.1593 + 5.800 -0.1038 + 6.000 -0.0290 + 6.200 0.0039 + 6.400 0.0761 + 6.600 0.2689 + 6.800 0.4022 + 7.000 0.2990 + 7.200 0.0128 + 7.400 -0.2051 + 7.600 -0.1955 + 7.800 -0.0655 + 8.000 0.0921 + 8.200 0.2765 + 8.400 0.3531 + 8.600 0.2993 + 8.800 0.2363 + 9.000 0.1156 + 9.200 -0.0112 + 9.400 -0.0635 + 9.600 -0.0190 + 9.800 0.0504 +10.000 0.1130 +10.200 0.1470 +10.400 0.1016 +10.600 0.0305 +10.800 0.0121 +11.000 0.0003 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDOE.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDOE.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDOR.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDOR.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDOS.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDOS.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 2.7489 + 1.400 2.0528 + 1.600 1.1359 + 1.800 0.1504 + 2.000 -0.5187 + 2.200 -0.9553 + 2.400 -0.2096 + 2.600 0.3573 + 2.800 1.1872 + 3.000 1.4006 + 3.200 0.8859 + 3.400 0.1892 + 3.600 -0.3066 + 3.800 -0.4088 + 4.000 0.0040 + 4.200 -0.0629 + 4.400 0.0286 + 4.600 -0.0139 + 4.800 0.0386 + 5.000 0.0938 + 5.200 0.0729 + 5.400 0.0404 + 5.600 0.1487 + 5.800 0.2395 + 6.000 0.1649 + 6.200 0.0523 + 6.400 -0.0321 + 6.600 -0.0780 + 6.800 -0.0850 + 7.000 0.0120 + 7.200 0.1147 + 7.400 0.0184 + 7.600 -0.0984 + 7.800 -0.1278 + 8.000 -0.1487 + 8.200 -0.1778 + 8.400 -0.1491 + 8.600 -0.0760 + 8.800 -0.0790 + 9.000 -0.0793 + 9.200 -0.0572 + 9.400 -0.0795 + 9.600 -0.1212 + 9.800 -0.0677 +10.000 0.0246 +10.200 0.0845 +10.400 0.1185 +10.600 0.1465 +10.800 0.1297 +11.000 0.0734 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDP_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDP_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDSA.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDSA.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDSD.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDSD.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDV_.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDV_.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/SDZn.pmf --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/SDZn.pmf Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,60 @@ + 0.200 3.0000 + 0.400 3.0000 + 0.600 3.0000 + 0.800 3.0000 + 1.000 3.0000 + 1.200 0.0000 + 1.400 0.0000 + 1.600 0.0000 + 1.800 0.0000 + 2.000 0.0000 + 2.200 0.0000 + 2.400 0.0000 + 2.600 0.0000 + 2.800 0.0000 + 3.000 0.0000 + 3.200 0.0000 + 3.400 0.0000 + 3.600 0.0000 + 3.800 0.0000 + 4.000 0.0000 + 4.200 0.0000 + 4.400 0.0000 + 4.600 0.0000 + 4.800 0.0000 + 5.000 0.0000 + 5.200 0.0000 + 5.400 0.0000 + 5.600 0.0000 + 5.800 0.0000 + 6.000 0.0000 + 6.200 0.0000 + 6.400 0.0000 + 6.600 0.0000 + 6.800 0.0000 + 7.000 0.0000 + 7.200 0.0000 + 7.400 0.0000 + 7.600 0.0000 + 7.800 0.0000 + 8.000 0.0000 + 8.200 0.0000 + 8.400 0.0000 + 8.600 0.0000 + 8.800 0.0000 + 9.000 0.0000 + 9.200 0.0000 + 9.400 0.0000 + 9.600 0.0000 + 9.800 0.0000 +10.000 0.0000 +10.200 0.0000 +10.400 0.0000 +10.600 0.0000 +10.800 0.0000 +11.000 0.0000 +11.200 0.0000 +11.400 0.0000 +11.600 0.0000 +11.800 0.0000 +12.000 0.0000 |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/smoothed/m2pmf.awk --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/smoothed/m2pmf.awk Tue Aug 30 03:18:58 2016 -0400 |
| [ |
| @@ -0,0 +1,41 @@ +#!/bin/awk -f +BEGIN{ + true = 1; + false = !true; + hashmarkcount = 0; + iscomment = true; # true for the first lines + i=0; + j=0; +}{ + if("#" == $1) { + hashmarkcount++; + iscomment = true; + } else + iscomment = false; + if(hashmarkcount < 6 && !iscomment ){ #get the first vector (x) + x[i]=$1; + i++; + } + else if ( !iscomment ){ # so we are at y + y[j]=$1; + j++; + } + +}END{ + # first padding at the beginning + for (j=0.2;j<x[0];j+=0.2) { + printf("%6.3f %6.4f\n", j,3.0); + } + # note i sould be equal to y + # we are considering 'i' number of data ( + # ys without x values will be discarded, xs without y will + # get y value 0 + # we are treating 'i' as the length of the vectors + for (j=0;j<i;j++) { + printf("%6.3f %6.4f\n", x[j],y[j]); + } + # zero padding at the end + for(j=x[j-1]+0.2;j<=12.0;j+=0.2) { + printf("%6.3f %6.4f\n", j,0.0); + } +} |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/smoothed/pmf2m.awk --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/smoothed/pmf2m.awk Tue Aug 30 03:18:58 2016 -0400 |
| [ |
| @@ -0,0 +1,20 @@ +#!/bin/awk -f +{ + a[NR]=$1; + b[NR]=$2; +}END{ + print "# name: x" + print "# type: matrix" + print "# rows: 1" + print "# columns: "NR + for(i=1;i<=NR;i++) + printf("%f ",a[i]); + print "" + print "# name: y" + print "# type: matrix" + print "# rows: 1" + print "# columns: "NR + for(i=1;i<=NR;i++) + printf("%f ",b[i]); + print " "; +} |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/pmf/smoothed/smoother.m --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/pmf/smoothed/smoother.m Tue Aug 30 03:18:58 2016 -0400 |
| [ |
| b'@@ -0,0 +1,2310 @@\n+## natural-cubic-spline interpolation\n+## usage: yspline = spline(x,y,xspline)\n+## example: \n+##\tx = 0:10; y = sin(x);\n+##\txspline = 0:0.1:10; yspline = spline(x,y,xspline);\n+##\t##plot(x,y,"+",xspline,yspline);\n+## Given the vectors x and y, which tabulate a function, with \n+## x(1) < x(2) < x(3) <... or x(1) > x(2) > x(3) >..., and given\n+## the vector xspline, this function returns a natural-cubic-spline \n+## interpolated vector yspline. \n+## author: Zdenek Remes, May 22, 1999\n+\n+\n+function ynew = spline(x,y,xnew)\n+[x,index]=sort(x);\n+y=y(index);\n+n=length(y);\n+y2(1)=0.0;\n+y2(n)=0.0;\n+u(1)=0.0;\n+for i=2:n-1\n+ sig=(x(i)-x(i-1))/(x(i+1)-x(i-1));\n+ p=sig*y2(i-1)+2.0;\n+ y2(i)=(sig-1.0)/p;\n+ u(i)=(y(i+1)-y(i))/(x(i+1)-x(i))-(y(i)-y(i-1))/(x(i)-x(i-1));\n+ u(i)=(6.0*u(i)/(x(i+1)-x(i-1))-sig*u(i-1))/p;\n+endfor;\n+k=n-1;\n+while (k >= 1)\n+ y2(k)=y2(k)*y2(k+1)+u(k);\n+ k--;\n+endwhile;\n+\n+i1=1; in=length(xnew);\n+\n+#if (xnew(1) < x(1)) \n+# error("spline: bad xspline");\n+#endif;\n+#if (xnew(in) > x(n)) \n+# error("spline: bad xspline");\n+#endif;\n+ \n+if (xnew(1) == x(1)) \n+ ynew(1)=y(1);\n+ i1=2;\n+endif;\n+if (xnew(in) == x(n)) \n+ ynew(in)=y(n);\n+ in=in-1; \n+endif;\n+ \n+\n+for i=i1:in \n+ khi=n;\n+ klo=1;\n+ while ((khi-klo) > 1)\n+ k=floor((khi+klo)/2);\n+ if (x(k) > xnew(i)) \n+ khi=k;\n+ else\n+ klo=k; \n+ endif;\n+ endwhile;\n+ h=x(khi)-x(klo);\n+ a=(x(khi)-xnew(i))/h;\n+ b=(xnew(i)-x(klo))/h;\n+ ynew(i)=a*y(klo)+b*y(khi)+((a^3-a)*y2(klo)+(b^3-b)*y2(khi))*(h*h)/6.0;\n+endfor;\n+endfunction;\n+\n+## Savitzky-Golay smoothing filter\n+## usage: [xsavgol,ysavgol]=savgol(x,y,nl,nr,m)\n+## example: x=0:0.01:3;y1=sin(x.^3);y=y1+(rand(1,301)-0.5)/3;\n+##\t [xsavgol,ysavgol]=savgol(x,y,10,10,2);\n+##\t ##plot(x,y,"+",xsavgol,ysavgol,x,y1)\n+## Given vectors x, y containing a tabulated data y=f(x) with \n+## equally spaced x\'s this function calculates smoothed data\n+## ysavgol=g(xsavgol) by Savitzky-Golay smoothing filter.\n+## nl is the number of leftward (past) data points used, while\n+## nr is the number of rightward (future) data points, making\n+## the total number of data points used nl+nr+1. m is the order\n+## of the smoothing polynomial, also equal to the highest\n+## conserved moment; usual values are m=2 or m=4.\n+## The idea of Savitzky-Golay filtering is to smooth the\n+## underlying data y=f(x) within the moving window not by a\n+## constant (whose estimate is the average), but by a poly-\n+## nomial of higher order. Thus for a point y(i) the function\n+## savgol fits by a least-squares method a polynomial to\n+## points y(i-nl), ..., y(i+nr) in the moving window, and\n+## then set g(i-nl+1) to the value of that polynomial at\n+## position x(i). \n+## Zdenek Remes, Mai 22, 1999\n+\t\n+function [xnew,ynew]=savgol(x,y,nl, nr, M)\n+\n+ if max(diff(x,2))>100*eps \n+\terror("The x\'s must be equally spaced.")\n+ endif\n+ for i=-nl:nr\n+\tfor j=0:M\n+\t A(i+nl+1,j+1)=i^j;\n+\tendfor\n+ endfor\n+ AA=inv(A\'*A);\n+ for i=-nl:nr\n+\tcc=0;\n+\tfor m=0:M\n+\t cc=cc+AA(1,m+1)*i^m;\n+\tendfor\n+ c(i+nl+1)=cc;\n+ endfor\n+ \n+ nx=length(x);\n+ for i=nl:nx-nr-1\n+\tyy=0;\n+\tfor j=-nl:nr\n+\t yy=yy+c(j+nl+1)*y(i+j+1);\n+\tendfor\n+ xnew(i-nl+1)=x(i+1);\n+\tynew(i-nl+1)=yy;\n+ endfor \n+endfunction\n+\n+## x=0:0.01:3;\n+## y1=sin(x.^3);\n+## y=y1+(rand(1,301)-0.5)/3;\n+## [xsavgol,ysavgol]=savgol(x,y,10,10,2);\n+## plot(x,y,"+",xsavgol,ysavgol,x,y1);\n+## pause;\n+zero=[0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ];\n+##load -force CPNA.dat;\n+##[xs,ys]=savgol(x,y,5,5,4);\n+##save -ascii CPNA.sm xs ys;\n+\n+load -force CFBr.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii CFBr.sm xs ys;\n+printf("CFBr.sm\\n");\n+load -force CFC0.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii CFC0.sm xs ys;\n+printf("CFC0.sm\\n");\n+load -force CFC3.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii CFC3.sm xs ys;\n+printf("CFC3.sm\\n");\n+load -force CFCF.dat;\n+[xs,ys]=savgol(x,y,5,5,'..b'y,5,5,4);\n+save -ascii cFSA.sm xs ys;\n+printf("cFSA.sm\\n");\n+load -force cFSD.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cFSD.sm xs ys;\n+printf("cFSD.sm\\n");\n+load -force cFV_.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cFV_.sm xs ys;\n+printf("cFV_.sm\\n");\n+load -force cFZn.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cFZn.sm xs ys;\n+printf("cFZn.sm\\n");\n+load -force cFcF.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cFcF.sm xs ys;\n+printf("cFcF.sm\\n");\n+load -force cFcP.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cFcP.sm xs ys;\n+printf("cFcP.sm\\n");\n+load -force cPBr.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPBr.sm xs ys;\n+printf("cPBr.sm\\n");\n+load -force cPC0.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPC0.sm xs ys;\n+printf("cPC0.sm\\n");\n+load -force cPC3.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPC3.sm xs ys;\n+printf("cPC3.sm\\n");\n+load -force cPCF.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPCF.sm xs ys;\n+printf("cPCF.sm\\n");\n+load -force cPCL.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPCL.sm xs ys;\n+printf("cPCL.sm\\n");\n+load -force cPCN.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPCN.sm xs ys;\n+printf("cPCN.sm\\n");\n+load -force cPCO.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPCO.sm xs ys;\n+printf("cPCO.sm\\n");\n+load -force cPCP.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPCP.sm xs ys;\n+printf("cPCP.sm\\n");\n+load -force cPCW.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPCW.sm xs ys;\n+printf("cPCW.sm\\n");\n+load -force cPF_.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPF_.sm xs ys;\n+printf("cPF_.sm\\n");\n+load -force cPFe.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPFe.sm xs ys;\n+printf("cPFe.sm\\n");\n+load -force cPHL.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPHL.sm xs ys;\n+printf("cPHL.sm\\n");\n+load -force cPMg.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPMg.sm xs ys;\n+printf("cPMg.sm\\n");\n+load -force cPMn.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPMn.sm xs ys;\n+printf("cPMn.sm\\n");\n+load -force cPN0.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPN0.sm xs ys;\n+printf("cPN0.sm\\n");\n+load -force cPNA.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPNA.sm xs ys;\n+printf("cPNA.sm\\n");\n+load -force cPNC.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPNC.sm xs ys;\n+printf("cPNC.sm\\n");\n+load -force cPND.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPND.sm xs ys;\n+printf("cPND.sm\\n");\n+load -force cPNP.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPNP.sm xs ys;\n+printf("cPNP.sm\\n");\n+load -force cPNR.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPNR.sm xs ys;\n+printf("cPNR.sm\\n");\n+load -force cPNS.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPNS.sm xs ys;\n+printf("cPNS.sm\\n");\n+load -force cPOA.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPOA.sm xs ys;\n+printf("cPOA.sm\\n");\n+load -force cPOC.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPOC.sm xs ys;\n+printf("cPOC.sm\\n");\n+load -force cPOD.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPOD.sm xs ys;\n+printf("cPOD.sm\\n");\n+load -force cPOE.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPOE.sm xs ys;\n+printf("cPOE.sm\\n");\n+load -force cPOR.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPOR.sm xs ys;\n+printf("cPOR.sm\\n");\n+load -force cPOS.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPOS.sm xs ys;\n+printf("cPOS.sm\\n");\n+load -force cPP_.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPP_.sm xs ys;\n+printf("cPP_.sm\\n");\n+load -force cPSA.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPSA.sm xs ys;\n+printf("cPSA.sm\\n");\n+load -force cPSD.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPSD.sm xs ys;\n+printf("cPSD.sm\\n");\n+load -force cPV_.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPV_.sm xs ys;\n+printf("cPV_.sm\\n");\n+load -force cPZn.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPZn.sm xs ys;\n+printf("cPZn.sm\\n");\n+load -force cPcF.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPcF.sm xs ys;\n+printf("cPcF.sm\\n");\n+load -force cPcP.dat;\n+[xs,ys]=savgol(x,y,5,5,4);\n+save -ascii cPcP.sm xs ys;\n+printf("cPcP.sm\\n");\n' |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/scripts/dock.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/scripts/dock.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,104 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE Free docking (indexed VDW) + +SECTION SCORE + INTER RbtInterIdxSF.prm + INTRA RbtIntraSF.prm + SYSTEM RbtTargetSF.prm +END_SECTION + +SECTION SETSLOPE_1 + TRANSFORM RbtNullTransform + WEIGHT@SCORE.RESTR.CAVITY 5.0 # Dock with a high penalty for leaving the cavity + WEIGHT@SCORE.INTRA.DIHEDRAL 0.1 # Gradually ramp up dihedral weight from 0.1->0.5 + ECUT@SCORE.INTER.VDW 1.0 # Gradually ramp up energy cutoff for switching to quadratic + USE_4_8@SCORE.INTER.VDW TRUE # Start docking with a 4-8 vdW potential + DA1MAX@SCORE.INTER.POLAR 180.0 # Broader angular dependence + DA2MAX@SCORE.INTER.POLAR 180.0 # Broader angular dependence + DR12MAX@SCORE.INTER.POLAR 1.5 # Broader distance range +END_SECTION + +SECTION RANDOM_POP + TRANSFORM RbtRandPopTransform + POP_SIZE 50 + SCALE_CHROM_LENGTH TRUE +END_SECTION + +SECTION GA_SLOPE1 + TRANSFORM RbtGATransform + PCROSSOVER 0.4 # Prob. of crossover + XOVERMUT TRUE # Cauchy mutation after each crossover + CMUTATE FALSE # True = Cauchy; False = Rectang. for regular mutations + STEP_SIZE 1.0 # Max translational mutation +END_SECTION + +SECTION SETSLOPE_3 + TRANSFORM RbtNullTransform + WEIGHT@SCORE.INTRA.DIHEDRAL 0.2 + ECUT@SCORE.INTER.VDW 5.0 + DA1MAX@SCORE.INTER.POLAR 140.0 + DA2MAX@SCORE.INTER.POLAR 140.0 + DR12MAX@SCORE.INTER.POLAR 1.2 +END_SECTION + +SECTION GA_SLOPE3 + TRANSFORM RbtGATransform + PCROSSOVER 0.4 # Prob. of crossover + XOVERMUT TRUE # Cauchy mutation after each crossover + CMUTATE FALSE # True = Cauchy; False = Rectang. for regular mutations + STEP_SIZE 1.0 # Max torsional mutation +END_SECTION + +SECTION SETSLOPE_5 + TRANSFORM RbtNullTransform + WEIGHT@SCORE.INTRA.DIHEDRAL 0.3 + ECUT@SCORE.INTER.VDW 25.0 + USE_4_8@SCORE.INTER.VDW FALSE # Now switch to a convential 6-12 for final GA, MC, minimisation + DA1MAX@SCORE.INTER.POLAR 120.0 + DA2MAX@SCORE.INTER.POLAR 120.0 + DR12MAX@SCORE.INTER.POLAR 0.9 +END_SECTION + +SECTION GA_SLOPE5 + TRANSFORM RbtGATransform + PCROSSOVER 0.4 # Prob. of crossover + XOVERMUT TRUE # Cauchy mutation after each crossover + CMUTATE FALSE # True = Cauchy; False = Rectang. for regular mutations + STEP_SIZE 1.0 # Max torsional mutation +END_SECTION + +SECTION SETSLOPE_10 + TRANSFORM RbtNullTransform + WEIGHT@SCORE.INTRA.DIHEDRAL 0.5 # Final dihedral weight matches SF file + ECUT@SCORE.INTER.VDW 120.0 # Final ECUT matches SF file + DA1MAX@SCORE.INTER.POLAR 80.0 + DA2MAX@SCORE.INTER.POLAR 100.0 + DR12MAX@SCORE.INTER.POLAR 0.6 +END_SECTION + +SECTION MC_10K + TRANSFORM RbtSimAnnTransform + START_T 10.0 + FINAL_T 10.0 + NUM_BLOCKS 5 + STEP_SIZE 0.1 + MIN_ACC_RATE 0.25 + PARTITION_DIST 8.0 + PARTITION_FREQ 50 + HISTORY_FREQ 0 +END_SECTION + +SECTION SIMPLEX + TRANSFORM RbtSimplexTransform + MAX_CALLS 200 + NCYCLES 20 + STOPPING_STEP_LENGTH 10e-4 + PARTITION_DIST 8.0 + STEP_SIZE 1.0 + CONVERGENCE 0.001 +END_SECTION + +SECTION FINAL + TRANSFORM RbtNullTransform + WEIGHT@SCORE.RESTR.CAVITY 1.0 # revert to standard cavity penalty +END_SECTION |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/scripts/dock_grid.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/scripts/dock_grid.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,96 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE Free docking (grid-based VDW) + +SECTION SCORE + INTER RbtInterGridSF.prm + INTRA RbtIntraSF.prm + SYSTEM RbtTargetSF.prm +END_SECTION + +SECTION SETSLOPE_1 + TRANSFORM RbtNullTransform + WEIGHT@SCORE.RESTR.CAVITY 5.0 # Dock with a high penalty for leaving the cavity + WEIGHT@SCORE.INTRA.DIHEDRAL 0.1 # Gradually ramp up dihedral weight from 0.1->0.5 + ENABLED@SCORE.INTER.VDW1 TRUE # Enable vdW grid with ECUT=1 + ENABLED@SCORE.INTER.VDW5 FALSE # Disable vdW grid with ECUT=5 + ENABLED@SCORE.INTER.VDW FALSE # Disable indexed vdW +END_SECTION + +SECTION RANDOM_POP + TRANSFORM RbtRandPopTransform + POP_SIZE 50 + SCALE_CHROM_LENGTH TRUE +END_SECTION + +SECTION GA_SLOPE1 + TRANSFORM RbtGATransform + PCROSSOVER 0.4 # Prob. of crossover + XOVERMUT TRUE # Cauchy mutation after each crossover + CMUTATE FALSE # True = Cauchy; False = Rectang. for regular mutations + STEP_SIZE 1.0 # Max translational mutation +END_SECTION + +SECTION SETSLOPE_3 + TRANSFORM RbtNullTransform + WEIGHT@SCORE.INTRA.DIHEDRAL 0.2 + ENABLED@SCORE.INTER.VDW1 FALSE # Disable vdW grid with ECUT=1 + ENABLED@SCORE.INTER.VDW5 TRUE # Enable vdW grid with ECUT=5 +END_SECTION + +SECTION GA_SLOPE3 + TRANSFORM RbtGATransform + PCROSSOVER 0.4 # Prob. of crossover + XOVERMUT TRUE # Cauchy mutation after each crossover + CMUTATE FALSE # True = Cauchy; False = Rectang. for regular mutations + STEP_SIZE 1.0 # Max torsional mutation +END_SECTION + +SECTION SETSLOPE_5 + TRANSFORM RbtNullTransform + WEIGHT@SCORE.INTRA.DIHEDRAL 0.3 + ENABLED@SCORE.INTER.VDW5 FALSE # Disable vdW grid with ECUT=5 + ENABLED@SCORE.INTER.VDW TRUE # Enable indexed vdW + ECUT@SCORE.INTER.VDW 25.0 +END_SECTION + +SECTION GA_SLOPE5 + TRANSFORM RbtGATransform + PCROSSOVER 0.4 # Prob. of crossover + XOVERMUT TRUE # Cauchy mutation after each crossover + CMUTATE FALSE # True = Cauchy; False = Rectang. for regular mutations + STEP_SIZE 1.0 # Max torsional mutation +END_SECTION + +SECTION SETSLOPE_10 + TRANSFORM RbtNullTransform + WEIGHT@SCORE.INTRA.DIHEDRAL 0.5 # Final dihedral weight matches SF file + ECUT@SCORE.INTER.VDW 120.0 # Final ECUT matches SF file +END_SECTION + +SECTION MC_10K + TRANSFORM RbtSimAnnTransform + START_T 10.0 + FINAL_T 10.0 + NUM_BLOCKS 5 + STEP_SIZE 0.1 + MIN_ACC_RATE 0.25 + PARTITION_DIST 8.0 + PARTITION_FREQ 50 + HISTORY_FREQ 0 +END_SECTION + +SECTION SIMPLEX + TRANSFORM RbtSimplexTransform + MAX_CALLS 200 + NCYCLES 20 + STOPPING_STEP_LENGTH 10e-4 + PARTITION_DIST 8.0 + STEP_SIZE 1.0 + CONVERGENCE 0.001 +END_SECTION + +SECTION FINAL + TRANSFORM RbtNullTransform + WEIGHT@SCORE.RESTR.CAVITY 1.0 # revert to standard cavity penalty +END_SECTION + |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/scripts/dock_solv.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/scripts/dock_solv.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,104 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE Free docking (with SOLVATION, indexed VDW) + +SECTION SCORE + INTER RbtSolvIdxSF.prm + INTRA RbtIntraSF.prm + SYSTEM RbtTargetSF.prm +END_SECTION + +SECTION SETSLOPE_1 + TRANSFORM RbtNullTransform + WEIGHT@SCORE.RESTR.CAVITY 5.0 # Dock with a high penalty for leaving the cavity + WEIGHT@SCORE.INTRA.DIHEDRAL 0.1 # Gradually ramp up dihedral weight from 0.1->0.5 + ECUT@SCORE.INTER.VDW 1.0 # Gradually ramp up energy cutoff for switching to quadratic + USE_4_8@SCORE.INTER.VDW TRUE # Start docking with a 4-8 vdW potential + DA1MAX@SCORE.INTER.POLAR 180.0 # Broader angular dependence + DA2MAX@SCORE.INTER.POLAR 180.0 # Broader angular dependence + DR12MAX@SCORE.INTER.POLAR 1.5 # Broader distance range +END_SECTION + +SECTION RANDOM_POP + TRANSFORM RbtRandPopTransform + POP_SIZE 50 + SCALE_CHROM_LENGTH TRUE +END_SECTION + +SECTION GA_SLOPE1 + TRANSFORM RbtGATransform + PCROSSOVER 0.4 # Prob. of crossover + XOVERMUT TRUE # Cauchy mutation after each crossover + CMUTATE FALSE # True = Cauchy; False = Rectang. for regular mutations + STEP_SIZE 1.0 # Max translational mutation +END_SECTION + +SECTION SETSLOPE_3 + TRANSFORM RbtNullTransform + WEIGHT@SCORE.INTRA.DIHEDRAL 0.2 + ECUT@SCORE.INTER.VDW 5.0 + DA1MAX@SCORE.INTER.POLAR 140.0 + DA2MAX@SCORE.INTER.POLAR 140.0 + DR12MAX@SCORE.INTER.POLAR 1.2 +END_SECTION + +SECTION GA_SLOPE3 + TRANSFORM RbtGATransform + PCROSSOVER 0.4 # Prob. of crossover + XOVERMUT TRUE # Cauchy mutation after each crossover + CMUTATE FALSE # True = Cauchy; False = Rectang. for regular mutations + STEP_SIZE 1.0 # Max torsional mutation +END_SECTION + +SECTION SETSLOPE_5 + TRANSFORM RbtNullTransform + WEIGHT@SCORE.INTRA.DIHEDRAL 0.3 + ECUT@SCORE.INTER.VDW 25.0 + USE_4_8@SCORE.INTER.VDW FALSE # Now switch to a convential 6-12 for final GA, MC, minimisation + DA1MAX@SCORE.INTER.POLAR 120.0 + DA2MAX@SCORE.INTER.POLAR 120.0 + DR12MAX@SCORE.INTER.POLAR 0.9 +END_SECTION + +SECTION GA_SLOPE5 + TRANSFORM RbtGATransform + PCROSSOVER 0.4 # Prob. of crossover + XOVERMUT TRUE # Cauchy mutation after each crossover + CMUTATE FALSE # True = Cauchy; False = Rectang. for regular mutations + STEP_SIZE 1.0 # Max torsional mutation +END_SECTION + +SECTION SETSLOPE_10 + TRANSFORM RbtNullTransform + WEIGHT@SCORE.INTRA.DIHEDRAL 0.5 # Final dihedral weight matches SF file + ECUT@SCORE.INTER.VDW 120.0 # Final ECUT matches SF file + DA1MAX@SCORE.INTER.POLAR 80.0 + DA2MAX@SCORE.INTER.POLAR 100.0 + DR12MAX@SCORE.INTER.POLAR 0.6 +END_SECTION + +SECTION MC_10K + TRANSFORM RbtSimAnnTransform + START_T 10.0 + FINAL_T 10.0 + NUM_BLOCKS 5 + STEP_SIZE 0.1 + MIN_ACC_RATE 0.25 + PARTITION_DIST 8.0 + PARTITION_FREQ 50 + HISTORY_FREQ 0 +END_SECTION + +SECTION SIMPLEX + TRANSFORM RbtSimplexTransform + MAX_CALLS 200 + NCYCLES 20 + STOPPING_STEP_LENGTH 10e-4 + PARTITION_DIST 8.0 + STEP_SIZE 1.0 + CONVERGENCE 0.001 +END_SECTION + +SECTION FINAL + TRANSFORM RbtNullTransform + WEIGHT@SCORE.RESTR.CAVITY 1.0 # revert to standard cavity penalty +END_SECTION |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/scripts/dock_solv_grid.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/scripts/dock_solv_grid.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,96 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE Free docking (with SOLVATION, grid-based VDW) + +SECTION SCORE + INTER RbtSolvGridSF.prm + INTRA RbtIntraSF.prm + SYSTEM RbtTargetSF.prm +END_SECTION + +SECTION SETSLOPE_1 + TRANSFORM RbtNullTransform + WEIGHT@SCORE.RESTR.CAVITY 5.0 # Dock with a high penalty for leaving the cavity + WEIGHT@SCORE.INTRA.DIHEDRAL 0.1 # Gradually ramp up dihedral weight from 0.1->0.5 + ENABLED@SCORE.INTER.VDW1 TRUE # Enable vdW grid with ECUT=1 + ENABLED@SCORE.INTER.VDW5 FALSE # Disable vdW grid with ECUT=5 + ENABLED@SCORE.INTER.VDW FALSE # Disable indexed vdW +END_SECTION + +SECTION RANDOM_POP + TRANSFORM RbtRandPopTransform + POP_SIZE 50 + SCALE_CHROM_LENGTH TRUE +END_SECTION + +SECTION GA_SLOPE1 + TRANSFORM RbtGATransform + PCROSSOVER 0.4 # Prob. of crossover + XOVERMUT TRUE # Cauchy mutation after each crossover + CMUTATE FALSE # True = Cauchy; False = Rectang. for regular mutations + STEP_SIZE 1.0 # Max translational mutation +END_SECTION + +SECTION SETSLOPE_3 + TRANSFORM RbtNullTransform + WEIGHT@SCORE.INTRA.DIHEDRAL 0.2 + ENABLED@SCORE.INTER.VDW1 FALSE # Disable vdW grid with ECUT=1 + ENABLED@SCORE.INTER.VDW5 TRUE # Enable vdW grid with ECUT=5 +END_SECTION + +SECTION GA_SLOPE3 + TRANSFORM RbtGATransform + PCROSSOVER 0.4 # Prob. of crossover + XOVERMUT TRUE # Cauchy mutation after each crossover + CMUTATE FALSE # True = Cauchy; False = Rectang. for regular mutations + STEP_SIZE 1.0 # Max torsional mutation +END_SECTION + +SECTION SETSLOPE_5 + TRANSFORM RbtNullTransform + WEIGHT@SCORE.INTRA.DIHEDRAL 0.3 + ENABLED@SCORE.INTER.VDW5 FALSE # Disable vdW grid with ECUT=5 + ENABLED@SCORE.INTER.VDW TRUE # Enable indexed vdW + ECUT@SCORE.INTER.VDW 25.0 +END_SECTION + +SECTION GA_SLOPE5 + TRANSFORM RbtGATransform + PCROSSOVER 0.4 # Prob. of crossover + XOVERMUT TRUE # Cauchy mutation after each crossover + CMUTATE FALSE # True = Cauchy; False = Rectang. for regular mutations + STEP_SIZE 1.0 # Max torsional mutation +END_SECTION + +SECTION SETSLOPE_10 + TRANSFORM RbtNullTransform + WEIGHT@SCORE.INTRA.DIHEDRAL 0.5 # Final dihedral weight matches SF file + ECUT@SCORE.INTER.VDW 120.0 # Final ECUT matches SF file +END_SECTION + +SECTION MC_10K + TRANSFORM RbtSimAnnTransform + START_T 10.0 + FINAL_T 10.0 + NUM_BLOCKS 5 + STEP_SIZE 0.1 + MIN_ACC_RATE 0.25 + PARTITION_DIST 8.0 + PARTITION_FREQ 50 + HISTORY_FREQ 0 +END_SECTION + +SECTION SIMPLEX + TRANSFORM RbtSimplexTransform + MAX_CALLS 200 + NCYCLES 20 + STOPPING_STEP_LENGTH 10e-4 + PARTITION_DIST 8.0 + STEP_SIZE 1.0 + CONVERGENCE 0.001 +END_SECTION + +SECTION FINAL + TRANSFORM RbtNullTransform + WEIGHT@SCORE.RESTR.CAVITY 1.0 # revert to standard cavity penalty +END_SECTION + |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/scripts/minimise.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/scripts/minimise.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,22 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE Simplex minimisation + +SECTION SCORE + INTER RbtInterIdxSF.prm + INTRA RbtIntraSF.prm + SYSTEM RbtTargetSF.prm +END_SECTION + +SECTION SIMPLEX + TRANSFORM RbtSimplexTransform + MAX_CALLS 200 + NCYCLES 20 + STOPPING_STEP_LENGTH 10e-4 + PARTITION_DIST 8.0 + STEP_SIZE 1.0 + CONVERGENCE 0.001 +END_SECTION + +SECTION FINAL + TRANSFORM RbtNullTransform +END_SECTION |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/scripts/minimise_solv.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/scripts/minimise_solv.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,22 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE Simplex minimisation (with SOLVATION) + +SECTION SCORE + INTER RbtSolvIdxSF.prm + INTRA RbtIntraSF.prm + SYSTEM RbtTargetSF.prm +END_SECTION + +SECTION SIMPLEX + TRANSFORM RbtSimplexTransform + MAX_CALLS 200 + NCYCLES 20 + STOPPING_STEP_LENGTH 10e-4 + PARTITION_DIST 8.0 + STEP_SIZE 1.0 + CONVERGENCE 0.001 +END_SECTION + +SECTION FINAL + TRANSFORM RbtNullTransform +END_SECTION |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/scripts/score.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/scripts/score.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,12 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE Score only + +SECTION SCORE + INTER RbtInterIdxSF.prm + INTRA RbtIntraSF.prm + SYSTEM RbtTargetSF.prm +END_SECTION + +SECTION FINAL + TRANSFORM RbtNullTransform +END_SECTION |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/scripts/score_pmf.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/scripts/score_pmf.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,12 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE Score only (PMF) + +SECTION SCORE + INTER RbtPMFIdxSF.prm + INTRA RbtIntraSF.prm + TARGET RbtTargetSF.prm +END_SECTION + +SECTION FINAL + TRANSFORM RbtNullTransform +END_SECTION |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/scripts/score_solv.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/scripts/score_solv.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,12 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE Score only (with SOLVATION) + +SECTION SCORE + INTER RbtSolvIdxSF.prm + INTRA RbtIntraSF.prm + SYSTEM RbtTargetSF.prm +END_SECTION + +SECTION FINAL + TRANSFORM RbtNullTransform +END_SECTION |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/sf/RbtInterGridSF.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/sf/RbtInterGridSF.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,139 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE Intermolecular scoring function (without SOLVATION, grid-based VDW) +VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/RbtInterGridSF.prm#2 $ + +################################################################################ +# Constant scoring function +# Represents loss of translation, rotational entropy of ligand +SECTION CONST + SCORING_FUNCTION RbtConstSF + WEIGHT +5.4 +END_SECTION + +################################################################################ +# Rotational scoring function +# Represents loss of torsional entropy of ligand +SECTION ROT + SCORING_FUNCTION RbtRotSF + WEIGHT +1.0 +END_SECTION + +################################################################################ +# Pseudo SFs for setting up atomic attributes for polar and lipo atoms +SECTION SETUP_POLAR + SCORING_FUNCTION RbtSetupPolarSF + RADIUS 5.0 + NORM 25 + POWER 0.5 + CHGFACTOR 0.5 + GUANFACTOR 0.5 +END_SECTION + +################################################################################ +# Hydrogen-bond scoring function (also Metal-acceptor, C.cat - acceptor) +SECTION POLAR + SCORING_FUNCTION RbtPolarIdxSF + WEIGHT 3.4 + R12FACTOR 1.0 + R12INCR 0.05 + DR12MIN 0.25 + DR12MAX 0.6 + A1 180.0 + DA1MIN 30.0 + DA1MAX 80.0 + A2 180.0 + DA2MIN 60.0 + DA2MAX 100.0 + INCMETAL TRUE + INCHBD TRUE + INCHBA TRUE + INCGUAN TRUE + GUAN_PLANE TRUE + ABS_DR12 TRUE + GRIDSTEP 0.5 + RANGE 4.41 + INCR 2.46 + ATTR TRUE + LP_OSP2 TRUE + LP_PHI 45 + LP_DPHIMIN 15 + LP_DPHIMAX 30 + LP_DTHETAMIN 20 + LP_DTHETAMAX 60 +END_SECTION + +################################################################################ +# Repulsive polar scoring function (donor-donor, acceptor-acceptor, metal-donor, C.cat-donor etc) +SECTION REPUL + SCORING_FUNCTION RbtPolarIdxSF + WEIGHT 5.0 + R12FACTOR 1.0 + R12INCR 0.6 + DR12MIN 0.25 + DR12MAX 1.1 + A1 180.0 + DA1MIN 30.0 + DA1MAX 60.0 + A2 180.0 + DA2MIN 30.0 + DA2MAX 60.0 + INCMETAL TRUE + INCHBD TRUE + INCHBA TRUE + INCGUAN TRUE + GUAN_PLANE FALSE + ABS_DR12 FALSE + GRIDSTEP 0.5 + RANGE 5.32 + INCR 3.51 + ATTR FALSE + LP_OSP2 FALSE +END_SECTION + +################################################################################ +# Aromatic (pi-pi) scoring function, also used for cation-pi +#SECTION AROM +# SCORING_FUNCTION RbtAromIdxSF +# WEIGHT -1.8 +# R12 3.5 +# DR12MIN 0.25 +# DR12MAX 0.6 +# DAMIN 20.0 +# DAMAX 30.0 +# GRIDSTEP 0.5 +# RANGE 4.1 +# INCR 4.1 +#END_SECTION + +################################################################################ +# +# VDW SCORING FUNCTIONS +# Two precalculated grids are loaded with different values of ECUT +# Each is initially disabled +# We also load an indexed-grid version which is enabled +# +SECTION VDW1 + SCORING_FUNCTION RbtVdwGridSF + WEIGHT 1.0 + GRID _vdw1.grd + SMOOTHED FALSE + ENABLED FALSE +END_SECTION + +SECTION VDW5 + SCORING_FUNCTION RbtVdwGridSF + WEIGHT 1.0 + GRID _vdw5.grd + SMOOTHED FALSE + ENABLED FALSE +END_SECTION + +SECTION VDW + SCORING_FUNCTION RbtVdwIdxSF + WEIGHT 1.0 + USE_4_8 FALSE + USE_TRIPOS FALSE + RMAX 1.5 + ECUT 120.0 + E0 1.5 +END_SECTION |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/sf/RbtInterIdxSF.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/sf/RbtInterIdxSF.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,126 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE Intermolecular scoring function (without SOLVATION, indexed VDW) +VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/RbtInterIdxSF.prm#3 $ + +################################################################################ +# Constant scoring function +# Represents loss of translation, rotational entropy of ligand +# DM 14 June 2006 - also calculates solvent penalty for all enabled solvent +# SOLVENT_PENALTY is defined as a fraction of the ligand binding penalty +# i.e. ligand binding penalty = 1.0 * WEIGHT +# solvent binding penalty = N(enabled solvent) * SOLVENT_PENALTY * WEIGHT +# 0.37 * 5.4 = 2.0 kJ/mol, which corresponds to GOLD Chemscore penalty +# Verdonk et al, J. Med. Chem. 2005 (48) 6504-6515 +SECTION CONST + SCORING_FUNCTION RbtConstSF + SOLVENT_PENALTY 0.37 + WEIGHT +5.4 +END_SECTION + +################################################################################ +# Rotational scoring function +# Represents loss of torsional entropy of ligand +SECTION ROT + SCORING_FUNCTION RbtRotSF + WEIGHT +1.0 +END_SECTION + +################################################################################ +# Pseudo SFs for setting up atomic attributes for polar and lipo atoms +SECTION SETUP_POLAR + SCORING_FUNCTION RbtSetupPolarSF + RADIUS 5.0 + NORM 25 + POWER 0.5 + CHGFACTOR 0.5 + GUANFACTOR 0.5 +END_SECTION + +################################################################################ +# Hydrogen-bond scoring function (also Metal-acceptor, C.cat - acceptor) +SECTION POLAR + SCORING_FUNCTION RbtPolarIdxSF + WEIGHT 3.4 + R12FACTOR 1.0 + R12INCR 0.05 + DR12MIN 0.25 + DR12MAX 0.6 + A1 180.0 + DA1MIN 30.0 + DA1MAX 80.0 + A2 180.0 + DA2MIN 60.0 + DA2MAX 100.0 + INCMETAL TRUE + INCHBD TRUE + INCHBA TRUE + INCGUAN TRUE + GUAN_PLANE TRUE + ABS_DR12 TRUE + GRIDSTEP 0.5 + RANGE 5.31 + INCR 3.36 + ATTR TRUE + LP_OSP2 TRUE + LP_PHI 45 + LP_DPHIMIN 15 + LP_DPHIMAX 30 + LP_DTHETAMIN 20 + LP_DTHETAMAX 60 +END_SECTION + +################################################################################ +# Repulsive polar scoring function (donor-donor, acceptor-acceptor, metal-donor, C.cat-donor etc) +SECTION REPUL + SCORING_FUNCTION RbtPolarIdxSF + WEIGHT 5.0 + R12FACTOR 1.0 + R12INCR 0.6 + DR12MIN 0.25 + DR12MAX 1.1 + A1 180.0 + DA1MIN 30.0 + DA1MAX 60.0 + A2 180.0 + DA2MIN 30.0 + DA2MAX 60.0 + INCMETAL TRUE + INCHBD TRUE + INCHBA TRUE + INCGUAN TRUE + GUAN_PLANE FALSE + ABS_DR12 FALSE + GRIDSTEP 0.5 + RANGE 5.32 + INCR 3.51 + ATTR FALSE + LP_OSP2 FALSE +END_SECTION + +################################################################################ +# Aromatic (pi-pi) scoring function, also used for cation-pi +#SECTION AROM +# SCORING_FUNCTION RbtAromIdxSF +# WEIGHT -1.8 +# R12 3.5 +# DR12MIN 0.25 +# DR12MAX 0.6 +# DAMIN 20.0 +# DAMAX 30.0 +# GRIDSTEP 0.5 +# RANGE 4.1 +# INCR 4.1 +#END_SECTION + +################################################################################ +# Van der Waals scoring function +SECTION VDW + SCORING_FUNCTION RbtVdwIdxSF + WEIGHT 1.0 + USE_4_8 FALSE + USE_TRIPOS FALSE + RMAX 1.5 + ECUT 120.0 + E0 1.5 + FAST_SOLVENT TRUE +END_SECTION |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/sf/RbtIntraSF.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/sf/RbtIntraSF.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,73 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE Intra-ligand scoring function +VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/RbtIntraSF.prm#2 $ + +SECTION VDW + SCORING_FUNCTION RbtVdwIntraSF + WEIGHT 1.0 + USE_4_8 FALSE + USE_TRIPOS TRUE + RMAX 1.5 + ECUT 120 + E0 1.5 +END_SECTION + +SECTION POLAR + SCORING_FUNCTION RbtPolarIntraSF + WEIGHT 3.4 + R12FACTOR 1.0 + R12INCR 0.05 + DR12MIN 0.25 + DR12MAX 0.6 + A1 180.0 + DA1MIN 30.0 + DA1MAX 80.0 + A2 180.0 + DA2MIN 60.0 + DA2MAX 100.0 + INCMETAL TRUE + INCHBD TRUE + INCHBA TRUE + INCGUAN TRUE + GUAN_PLANE TRUE + ABS_DR12 TRUE + RANGE 4.41 + ATTR TRUE + TRACE 0 + LP_OSP2 TRUE + LP_PHI 45 + LP_DPHIMIN 15 + LP_DPHIMAX 30 + LP_DTHETAMIN 20 + LP_DTHETAMAX 60 +END_SECTION + +SECTION REPUL + SCORING_FUNCTION RbtPolarIntraSF + WEIGHT 5.0 + R12FACTOR 1.0 + R12INCR 0.6 + DR12MIN 0.25 + DR12MAX 1.1 + A1 180.0 + DA1MIN 30.0 + DA1MAX 60.0 + A2 180.0 + DA2MIN 30.0 + DA2MAX 60.0 + INCMETAL TRUE + INCHBD TRUE + INCHBA TRUE + INCGUAN TRUE + GUAN_PLANE FALSE + ABS_DR12 FALSE + RANGE 5.32 + ATTR FALSE + LP_OSP2 FALSE +END_SECTION + +SECTION DIHEDRAL + SCORING_FUNCTION RbtDihedralIntraSF + WEIGHT 0.5 + IMPL_H_CORR TRUE +END_SECTION |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/sf/RbtIonicAtoms.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/sf/RbtIonicAtoms.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,197 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE Receptor ionic atom definitions +VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/RbtIonicAtoms.prm#2 $ +################################################################################ +# +# Revision history: +# +# 21 Nov 2001 (DM) Added Heme Fe entries +# 19 Oct 2001 (DM) Extended list of metal ions +# 13 Jun 2000 (DM) Branched from RbtRNAScoringFunction.prm +# New format for ionic atoms (separate section for each residue) +# +################################################################################ +# Formal charges for RNA atoms +# +# A/ADE +# +SECTION A + O1P -0.5 + O2P -0.5 +END_SECTION + +SECTION ADE + O1P -0.5 + O2P -0.5 +END_SECTION +# +# C/CYT +# +SECTION C + O1P -0.5 + O2P -0.5 +END_SECTION + +SECTION CYT + O1P -0.5 + O2P -0.5 +END_SECTION +# +# G/GUA +# +SECTION G + O1P -0.5 + O2P -0.5 +END_SECTION + +SECTION GUA + O1P -0.5 + O2P -0.5 +END_SECTION +# +# U/URA +# +SECTION U + O1P -0.5 + O2P -0.5 +END_SECTION + +SECTION URA + O1P -0.5 + O2P -0.5 +END_SECTION + +################################################################################# +# Formal charges for amino acids +# +# LYS+ +# +SECTION LYS + HZ1 +0.333 + HZ2 +0.333 + HZ3 +0.333 +END_SECTION +# +# ARG+ +# +SECTION ARG + HE +0.167 + HH11 +0.167 + HH12 +0.167 + HH21 +0.167 + HH22 +0.167 + CZ +0.167 +END_SECTION +# +# HSP+ +# +SECTION HSP + HD1 +0.333 + HE2 +0.333 + CE1 +0.333 +END_SECTION + +SECTION HIS + MANDATORY HD1,HE2 + HD1 +0.333 + HE2 +0.333 + CE1 +0.333 +END_SECTION +# +# ASP- +# +SECTION ASP + FORBIDDEN HD1,HD2 + OD1 -0.5 + OD2 -0.5 +END_SECTION +# +# GLU- +# +SECTION GLU + FORBIDDEN HE1,HE2 + OE1 -0.5 + OE2 -0.5 +END_SECTION + +################################################################################# +# Formal charges for metal cations +# +SECTION NA + NA +1.0 +END_SECTION + +SECTION MG + MG +1.0 +END_SECTION + +SECTION K + K +1.0 +END_SECTION + +SECTION CA + CA +1.0 +END_SECTION + +SECTION V + V +1.0 +END_SECTION + +SECTION MN + MN +1.0 +END_SECTION + +SECTION FE + FE +1.0 +END_SECTION + +# Specific entries for GOLD PDB test set +SECTION FS4 + FE1 +1.0 + FE2 +1.0 + FE3 +1.0 + FE4 +1.0 +END_SECTION + +SECTION HEM + FE +1.0 +END_SECTION + +SECTION NI + NI +1.0 +END_SECTION + +SECTION ZN + ZN +1.0 +END_SECTION + +# Specific entries for ASTEX MOL2 test set +SECTION HG + HG +1.0 +END_SECTION + +SECTION CD + CD +1.0 +END_SECTION + +SECTION FS + FE1 +1.0 + FE2 +1.0 + FE3 +1.0 + FE4 +1.0 +END_SECTION + +SECTION CO + CO +1.0 +END_SECTION + +#These metals occur in undefined residues +SECTION UNK + MG +1.0 + MN +1.0 + ZN +1.0 + FE1 +1.0 + FE2 +1.0 + FE3 +1.0 + FE4 +1.0 +END_SECTION |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/sf/RbtPMFIdxSF.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/sf/RbtPMFIdxSF.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,46 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE Protein-ligand PMF (indexed version) +VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/RbtPMFIdxSF.prm#2 $ +################################################################################ +# +# Revision history: +# +# References: +# +################################################################################ +# Constant scoring function +# Represents loss of translation, rotational entropy of ligand +SECTION CONST + SCORING_FUNCTION RbtConstSF + WEIGHT +5.4 # Free-energy weighting +END_SECTION + +################################################################################ +# Rotational scoring function +# Represents loss of torsional entropy of ligand +SECTION ROT + SCORING_FUNCTION RbtRotSF + WEIGHT +1.0 # Free-energy weighting +END_SECTION + +################################################################################ +# Setup PMF atom types +SECTION SETUP_PMF + SCORING_FUNCTION RbtSetupPMFSF +END_SECTION + +################################################################################ +# Intermolecular PMF +SECTION PMF + SCORING_FUNCTION RbtPMFIdxSF + SLOPE -3.0 # slope of the repulsive short-range linear term + CC_CUTOFF 6.0 # count only shorter C_receptor - C_ligand interactions + WEIGHT 1.0 + GRIDSTEP 1.0 # indexed grid distance (need not be dense) + BORDER 1.0 # + PMFDIR data/pmf # ${RBT_ROOT/}data/pmf where the .pmfs are +END_SECTION +############################################################################### +# OVERALL_CUTOFF 9.0 # value of overall cutoff (similar to C cutoff but for all types) + + |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/sf/RbtSolvGridSF.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/sf/RbtSolvGridSF.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,104 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE Intermolecular scoring function (with SOLVATION, grid-based VDW) +VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/RbtSolvGridSF.prm#3 $ + +################################################################################ +# Constant scoring function +# Represents loss of translation, rotational entropy of ligand +SECTION CONST + SCORING_FUNCTION RbtConstSF + WEIGHT +5.4 +END_SECTION + +################################################################################ +# Rotational scoring function +# Represents loss of torsional entropy of ligand +SECTION ROT + SCORING_FUNCTION RbtRotSF + WEIGHT +1.0 +END_SECTION + +################################################################################ +# Pseudo SFs for setting up atomic attributes for polar and lipo atoms +SECTION SETUP_POLAR + SCORING_FUNCTION RbtSetupPolarSF + RADIUS 5.0 + NORM 25 + POWER 0.5 + CHGFACTOR 0.5 + GUANFACTOR 0.5 +END_SECTION + +################################################################################ +# Hydrogen-bond scoring function (also Metal-acceptor, C.cat - acceptor) +SECTION POLAR + SCORING_FUNCTION RbtPolarIdxSF + WEIGHT 5.0 + R12FACTOR 1.0 + R12INCR 0.05 + DR12MIN 0.25 + DR12MAX 0.6 + A1 180.0 + DA1MIN 30.0 + DA1MAX 80.0 + A2 180.0 + DA2MIN 60.0 + DA2MAX 100.0 + INCMETAL TRUE + INCHBD TRUE + INCHBA TRUE + INCGUAN TRUE + GUAN_PLANE TRUE + ABS_DR12 TRUE + GRIDSTEP 0.5 + RANGE 4.41 + INCR 2.46 + ATTR TRUE + LP_OSP2 TRUE + LP_PHI 45 + LP_DPHIMIN 15 + LP_DPHIMAX 30 + LP_DTHETAMIN 20 + LP_DTHETAMAX 60 +END_SECTION + +################################################################################ +# +# VDW SCORING FUNCTIONS +# Two precalculated grids are loaded with different values of ECUT +# Each is initially disabled +# We also load an indexed-grid version which is enabled +# +SECTION VDW1 + SCORING_FUNCTION RbtVdwGridSF + WEIGHT 1.5 + GRID _vdw1.grd + SMOOTHED FALSE + ENABLED FALSE +END_SECTION + +SECTION VDW5 + SCORING_FUNCTION RbtVdwGridSF + WEIGHT 1.5 + GRID _vdw5.grd + SMOOTHED FALSE + ENABLED FALSE +END_SECTION + +SECTION VDW + SCORING_FUNCTION RbtVdwIdxSF + WEIGHT 1.5 + USE_4_8 FALSE + USE_TRIPOS FALSE + RMAX 1.5 + ECUT 120.0 + E0 1.5 +END_SECTION + +################################################################################ +# Desolvation scoring function +SECTION SOLV + SCORING_FUNCTION RbtSAIdxSF + WEIGHT 0.5 + GRIDSTEP 0.5 +END_SECTION |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/sf/RbtSolvIdxSF.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/sf/RbtSolvIdxSF.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,90 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE Intermolecular scoring function (with SOLVATION, indexed VDW) +VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/RbtSolvIdxSF.prm#3 $ + +################################################################################ +# Constant scoring function +# Represents loss of translation, rotational entropy of ligand +# DM 14 June 2006 - also calculates solvent penalty for all enabled solvent +# SOLVENT_PENALTY is defined as a fraction of the ligand binding penalty +# i.e. ligand binding penalty = 1.0 * WEIGHT +# solvent binding penalty = N(enabled solvent) * SOLVENT_PENALTY * WEIGHT +# 0.37 * 5.4 = 2.0 kJ/mol, which corresponds to GOLD Chemscore penalty +# Verdonk et al, J. Med. Chem. 2005 (48) 6504-6515 +SECTION CONST + SCORING_FUNCTION RbtConstSF + SOLVENT_PENALTY 0.37 + WEIGHT +5.4 +END_SECTION + +################################################################################ +# Rotational scoring function +# Represents loss of torsional entropy of ligand +SECTION ROT + SCORING_FUNCTION RbtRotSF + WEIGHT +1.0 +END_SECTION + +################################################################################ +# Pseudo SFs for setting up atomic attributes for polar and lipo atoms +SECTION SETUP_POLAR + SCORING_FUNCTION RbtSetupPolarSF + RADIUS 5.0 + NORM 25 + POWER 0.5 + CHGFACTOR 0.5 + GUANFACTOR 0.5 +END_SECTION + +################################################################################ +# Hydrogen-bond scoring function (also Metal-acceptor, C.cat - acceptor) +SECTION POLAR + SCORING_FUNCTION RbtPolarIdxSF + WEIGHT 5.0 + R12FACTOR 1.0 + R12INCR 0.05 + DR12MIN 0.25 + DR12MAX 0.6 + A1 180.0 + DA1MIN 30.0 + DA1MAX 80.0 + A2 180.0 + DA2MIN 60.0 + DA2MAX 100.0 + INCMETAL TRUE + INCHBD TRUE + INCHBA TRUE + INCGUAN TRUE + GUAN_PLANE TRUE + ABS_DR12 TRUE + GRIDSTEP 0.5 + RANGE 5.31 + INCR 3.36 + ATTR TRUE + LP_OSP2 TRUE + LP_PHI 45 + LP_DPHIMIN 15 + LP_DPHIMAX 30 + LP_DTHETAMIN 20 + LP_DTHETAMAX 60 +END_SECTION + +################################################################################ +# Van der Waals scoring function +SECTION VDW + SCORING_FUNCTION RbtVdwIdxSF + WEIGHT 1.5 + USE_4_8 FALSE + USE_TRIPOS FALSE + RMAX 1.5 + ECUT 120.0 + E0 1.5 +END_SECTION + +################################################################################ +# Desolvation scoring function +SECTION SOLV + SCORING_FUNCTION RbtSAIdxSF + WEIGHT 0.5 + GRIDSTEP 0.5 +END_SECTION |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/sf/RbtTargetSF.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/sf/RbtTargetSF.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,9 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE Intra-target scoring function +VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/RbtTargetSF.prm#2 $ + +SECTION DIHEDRAL + SCORING_FUNCTION RbtDihedralTargetSF + WEIGHT 0.5 + IMPL_H_CORR TRUE +END_SECTION |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/sf/Tripos52_dihedrals.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/sf/Tripos52_dihedrals.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,247 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE Dihedral parameters from Tripos 5.2 forcefield +VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/Tripos52_dihedrals.prm#2 $ +################################################################################ +# +# Revision history: +# +# 05 Dec 2003 (DM) Added extra params by analogy, and from COSMIC(90)! +# to cover all GOLD/FLEXX/NA ligands (except sulphonamide params) +# 09 May 2002 (DM) Initial version from J Comp Chem, 10 (1989) 982-1012 +################################################################################ +# +DEFAULT 0.200,+3 + +SECTION C.1_C.1 + *_* 0.000,+1 +END_SECTION + +SECTION C.1_C.2 + *_* 0.000,+1 +END_SECTION + +SECTION C.2_C.2 + *_* 1.424,-2 +END_SECTION + +SECTION C.1_C.3 + *_* 0.000,+1 +END_SECTION + +SECTION C.2_C.3 + *_* 0.120,-3 + *_C.2 0.126,+3 + *_C.3 0.126,+3 + *_H 0.274,+3 + O.2_C.3 0.700,-3 + C.2_C.2 0.126,-3 + C.2_H 0.273,-3 + C.3_C.2 0.126,+3 + C.3_C.3 0.126,+3 + C.3_H 0.274,+3 + H_C.2 0.274,+3 + H_C.3 0.274,+3 + H_H 0.274,+3 + C.2_* 0.126,-3 + H_* 0.274,+3 + C.2_C.3 0.126,-3 +END_SECTION + +SECTION C.3_C.3 + *_* 0.200,+3 + C.2_C.2 0.040,+3 + C.2_C.3 0.126,+3 + C.3_C.2 0.126,+3 + C.3_C.3 0.500,+3 + *_H 0.320,+3 + H_* 0.320,+3 +END_SECTION + +SECTION C.1_C.ar + *_* 0.000,+1 +END_SECTION + +SECTION C.2_C.ar + *_* 1.600,-2 +END_SECTION + +SECTION C.cat_C.ar + *_* 1.600,-2 +END_SECTION + +SECTION C.3_C.ar + *_* 0.120,-3 +END_SECTION + +SECTION C.ar_C.ar + *_* 0.600,-2 +END_SECTION + +SECTION C.1_N.2 + *_* 0.000,+1 +END_SECTION + +SECTION C.2_N.2 + *_* 12.00,-2 +END_SECTION + +SECTION C.3_N.2 + *_* 0.400,-3 +END_SECTION + +SECTION C.ar_N.2 + *_* 1.600,-2 +END_SECTION + +SECTION N.2_N.2 + *_* 1.600,-2 +END_SECTION + +SECTION C.2_N.3 + *_* 0.120,-3 +END_SECTION + +SECTION C.3_N.3 + *_* 0.200,+3 +END_SECTION + +SECTION C.3_N.4 + *_* 0.200,+3 +END_SECTION + +SECTION C.ar_N.3 + *_* 0.120,-3 +END_SECTION + +SECTION C.ar_N.4 + *_* 0.120,-3 +END_SECTION + +SECTION N.3_N.3 + *_* 0.200,+3 +END_SECTION + +SECTION C.2_N.am + *_* 6.460,-2 +END_SECTION + +SECTION C.3_N.am + *_* 0.200,+3 +END_SECTION + +SECTION C.ar_N.am + *_* 1.600,-2 +END_SECTION + +SECTION N.2_N.am + *_* 1.600,-2 +END_SECTION + +SECTION N.3_N.am + *_* 0.120,-3 +END_SECTION + +SECTION N.4_N.am + *_* 0.120,-3 +END_SECTION + +SECTION N.am_N.am + *_* 1.600,-2 +END_SECTION + +SECTION C.2_N.pl3 + *_* 12.00,-2 +END_SECTION + +SECTION C.3_N.pl3 + *_* 0.400,-3 +END_SECTION + +SECTION C.ar_N.pl3 + *_* 1.600,-2 +END_SECTION + +SECTION N.2_N.pl3 + *_* 1.600,-2 +END_SECTION + +SECTION N.pl3_N.pl3 + *_* 1.600,-2 +END_SECTION + +SECTION C.2_O.3 + *_* 5.800,-2 +END_SECTION + +SECTION C.3_O.3 + *_* 1.200,+3 +END_SECTION + +SECTION C.ar_O.3 + *_* 1.200,-2 +END_SECTION + +SECTION N.2_O.3 + *_* 1.000,+2 +END_SECTION + +SECTION N.3_O.3 + *_* 0.200,+3 +END_SECTION + +SECTION N.am_O.3 + *_* 1.000,-2 +END_SECTION + +SECTION N.pl3_O.3 + *_* 1.000,-2 +END_SECTION + +SECTION C.2_P.3 + *_* 1.000,-2 +END_SECTION + +SECTION C.3_P.3 + *_* 0.400,+3 +END_SECTION + +SECTION C.ar_P.3 + *_* 1.000,+3 +END_SECTION + +SECTION O.3_P.3 + *_* 0.400,+3 +END_SECTION + +SECTION C.2_S.2 + *_* 1.000,-2 +END_SECTION + +SECTION C.3_S.2 + *_* 0.400,+3 +END_SECTION + +SECTION C.ar_S.2 + *_* 1.000,+3 +END_SECTION + +SECTION N.3_S.2 + *_* 0.400,+3 +END_SECTION + +SECTION C.2_S.3 + *_* 1.000,-2 +END_SECTION + +SECTION C.3_S.3 + *_* 0.400,+3 +END_SECTION + +SECTION C.ar_S.3 + *_* 1.000,+3 +END_SECTION + +SECTION S.3_S.3 + *_* 4.000,+3 +END_SECTION + |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/sf/Tripos52_vdw.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/sf/Tripos52_vdw.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,324 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE vdW parameters from Tripos 5.2 forcefield and GOLD paper +VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/Tripos52_vdw.prm#2 $ +################################################################################ +# +# Revision history: +# +# 15 May 2002 (DM) Added extended types (carbons with implicit Hs, +# plus polar H) +# 13 May 2002 (DM) Initial version from J Comp Chem, 10 (1989) 982-1012 +# and J Mol Biol, 267 (1997) 727-748 +################################################################################ +# +# Hydrogen +# +SECTION H + R 1.500 + K 0.042 + IP 13.60 + POL 4.00 +END_SECTION + +SECTION H.P + R 1.200 + K 0.042 + IP 13.60 + POL 4.00 + isHBD TRUE +END_SECTION +# +# Carbon +# +SECTION C.cat + R 1.700 + K 0.107 + IP 15.62 + POL 13.80 +END_SECTION + +SECTION C.3 + R 1.700 + K 0.107 + IP 14.61 + POL 13.80 +END_SECTION +# +# Increment R by 0.1 for each implicit hydrogen +# Need to adjust POL to maintain same well depth +# Leave K untouched for now + + +SECTION C.3.H1 + R 1.800 + K 0.107 + IP 14.61 + POL 16.38 +END_SECTION + +SECTION C.3.H2 + R 1.900 + K 0.107 + IP 14.61 + POL 19.27 +END_SECTION + +SECTION C.3.H3 + R 2.000 + K 0.107 + IP 14.61 + POL 22.47 +END_SECTION + +SECTION C.2 + R 1.700 + K 0.107 + IP 15.62 + POL 13.80 +END_SECTION + +SECTION C.2.H1 + R 1.800 + K 0.107 + IP 15.62 + POL 16.38 +END_SECTION + +SECTION C.2.H2 + R 1.900 + K 0.107 + IP 15.62 + POL 19.27 +END_SECTION + +SECTION C.ar + R 1.700 + K 0.107 + IP 15.62 + POL 13.80 +END_SECTION + +SECTION C.ar.H1 + R 1.800 + K 0.107 + IP 15.62 + POL 16.38 +END_SECTION + +SECTION C.1 + R 1.700 + K 0.107 + IP 17.47 + POL 13.80 +END_SECTION + +SECTION C.1.H1 + R 1.800 + K 0.107 + IP 17.47 + POL 16.38 +END_SECTION +# +# Nitrogen +# +SECTION N.4 + R 1.550 + K 0.095 + IP 33.29 + POL 8.40 +END_SECTION + +SECTION N.3 + R 1.550 + K 0.095 + IP 18.93 + POL 8.40 + isHBA TRUE +END_SECTION + +SECTION N.pl3 + R 1.550 + K 0.095 + IP 19.72 + POL 8.40 +END_SECTION + +SECTION N.am + R 1.550 + K 0.095 + IP 19.72 + POL 8.40 +END_SECTION + +SECTION N.2 + R 1.550 + K 0.095 + IP 22.10 + POL 8.40 + isHBA TRUE +END_SECTION + +SECTION N.ar + R 1.550 + K 0.095 + IP 22.10 + POL 8.40 + isHBA TRUE +END_SECTION + +SECTION N.1 + R 1.550 + K 0.095 + IP 23.91 + POL 8.40 + isHBA TRUE +END_SECTION +# +# Oxygen +# +SECTION O.co2 + R 1.520 + K 0.116 + IP 35.12 + POL 5.4 + isHBA TRUE +END_SECTION + +SECTION O.3 + R 1.520 + K 0.116 + IP 24.39 + POL 5.40 + isHBA TRUE +END_SECTION + +SECTION O.2 + R 1.520 + K 0.116 + IP 26.65 + POL 5.40 + isHBA TRUE +END_SECTION +# +# Sulphur +# +SECTION S.3 + R 1.800 + K 0.314 + IP 15.50 + POL 29.40 +END_SECTION + +SECTION S.o + R 1.700 + K 0.314 + IP 15.50 + POL 29.40 +END_SECTION + +SECTION S.o2 + R 1.700 + K 0.314 + IP 15.50 + POL 29.40 +END_SECTION + +SECTION S.2 + R 1.800 + K 0.314 + IP 17.78 + POL 29.40 +END_SECTION +# +# Phosphorous +# +SECTION P.3 + R 1.800 + K 0.314 + IP 16.78 + POL 40.6 +END_SECTION +# +# Halides +# +SECTION F + R 1.470 + K 0.109 + IP 20.86 + POL 3.70 +END_SECTION + +SECTION Cl + R 1.750 + K 0.314 + IP 15.03 + POL 21.80 +END_SECTION + +SECTION Br + R 1.850 + K 0.434 + IP 13.10 + POL 31.20 +END_SECTION + +SECTION I + R 1.980 + K 0.623 + IP 12.67 + POL 49.00 +END_SECTION +# +# Metals +# +SECTION Na + R 1.200 + K 0.400 +END_SECTION + +SECTION K + R 1.200 + K 0.400 +END_SECTION + +SECTION Ca + R 1.200 + K 0.600 +END_SECTION + +SECTION Mg + R 1.200 + K 0.600 +END_SECTION + +SECTION Li + R 1.200 + K 0.400 +END_SECTION + +SECTION Al + R 1.200 + K 0.042 +END_SECTION + +SECTION Si + R 1.200 + K 0.042 +END_SECTION +# +# Undefined types +# +SECTION UNDEFINED + R 1.200 + K 0.600 +END_SECTION + +SECTION Du + R 1.200 + K 0.042 +END_SECTION + +SECTION LP + R 1.200 + K 0.042 +END_SECTION |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/sf/Tripos52_vdw.prm.old --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/sf/Tripos52_vdw.prm.old Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,319 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE vdW parameters from Tripos 5.2 forcefield and GOLD paper +VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/Tripos52_vdw.prm#2 $ +################################################################################ +# +# Revision history: +# +# 15 May 2002 (DM) Added extended types (carbons with implicit Hs, +# plus polar H) +# 13 May 2002 (DM) Initial version from J Comp Chem, 10 (1989) 982-1012 +# and J Mol Biol, 267 (1997) 727-748 +################################################################################ +# +# Hydrogen +# +SECTION H + R 1.500 + K 0.042 + IP 13.60 + POL 4.00 +END_SECTION + +SECTION H.P + R 1.200 + K 0.042 + IP 13.60 + POL 4.00 + isHBD TRUE +END_SECTION +# +# Carbon +# +SECTION C.cat + R 1.700 + K 0.107 + IP 15.62 + POL 13.80 +END_SECTION + +SECTION C.3 + R 1.700 + K 0.107 + IP 14.61 + POL 13.80 +END_SECTION +# +# Increment R by 0.1 for each implicit hydrogen +# Need to adjust POL to maintain same well depth +# Leave K untouched for now + + +SECTION C.3.H1 + R 1.800 + K 0.107 + IP 14.61 + POL 16.38 +END_SECTION + +SECTION C.3.H2 + R 1.900 + K 0.107 + IP 14.61 + POL 19.27 +END_SECTION + +SECTION C.3.H3 + R 2.000 + K 0.107 + IP 14.61 + POL 22.47 +END_SECTION + +SECTION C.2 + R 1.700 + K 0.107 + IP 15.62 + POL 13.80 +END_SECTION + +SECTION C.2.H1 + R 1.800 + K 0.107 + IP 15.62 + POL 16.38 +END_SECTION + +SECTION C.2.H2 + R 1.900 + K 0.107 + IP 15.62 + POL 19.27 +END_SECTION + +SECTION C.ar + R 1.700 + K 0.107 + IP 15.62 + POL 13.80 +END_SECTION + +SECTION C.ar.H1 + R 1.800 + K 0.107 + IP 15.62 + POL 16.38 +END_SECTION + +SECTION C.1 + R 1.700 + K 0.107 + IP 17.47 + POL 13.80 +END_SECTION + +SECTION C.1.H1 + R 1.800 + K 0.107 + IP 17.47 + POL 16.38 +END_SECTION +# +# Nitrogen +# +SECTION N.4 + R 1.550 + K 0.095 + IP 33.29 + POL 8.40 +END_SECTION + +SECTION N.3 + R 1.550 + K 0.095 + IP 18.93 + POL 8.40 + isHBA TRUE +END_SECTION + +SECTION N.pl3 + R 1.550 + K 0.095 + IP 19.72 + POL 8.40 +END_SECTION + +SECTION N.am + R 1.550 + K 0.095 + IP 19.72 + POL 8.40 +END_SECTION + +SECTION N.2 + R 1.550 + K 0.095 + IP 22.10 + POL 8.40 + isHBA TRUE +END_SECTION + +SECTION N.ar + R 1.550 + K 0.095 + IP 22.10 + POL 8.40 + isHBA TRUE +END_SECTION + +SECTION N.1 + R 1.550 + K 0.095 + IP 23.91 + POL 8.40 + isHBA TRUE +END_SECTION +# +# Oxygen +# +SECTION O.co2 + R 1.520 + K 0.116 + IP 35.12 + POL 5.4 + isHBA TRUE +END_SECTION + +SECTION O.3 + R 1.520 + K 0.116 + IP 24.39 + POL 5.40 + isHBA TRUE +END_SECTION + +SECTION O.2 + R 1.520 + K 0.116 + IP 26.65 + POL 5.40 + isHBA TRUE +END_SECTION +# +# Sulphur +# +SECTION S.3 + R 1.800 + K 0.314 + IP 15.50 + POL 29.40 +END_SECTION + +SECTION S.o + R 1.700 + K 0.314 + IP 15.50 + POL 29.40 +END_SECTION + +SECTION S.o2 + R 1.700 + K 0.314 + IP 15.50 + POL 29.40 +END_SECTION + +SECTION S.2 + R 1.800 + K 0.314 + IP 17.78 + POL 29.40 +END_SECTION +# +# Phosphorous +# +SECTION P.3 + R 1.800 + K 0.314 + IP 16.78 + POL 40.6 +END_SECTION +# +# Halides +# +SECTION F + R 1.470 + K 0.109 + IP 20.86 + POL 3.70 +END_SECTION + +SECTION Cl + R 1.750 + K 0.314 + IP 15.03 + POL 21.80 +END_SECTION + +SECTION Br + R 1.850 + K 0.434 + IP 13.10 + POL 31.20 +END_SECTION + +SECTION I + R 1.980 + K 0.623 + IP 12.67 + POL 49.00 +END_SECTION +# +# Metals +# +SECTION Na + R 1.200 + K 0.400 +END_SECTION + +SECTION K + R 1.200 + K 0.400 +END_SECTION + +SECTION Ca + R 1.200 + K 0.600 +END_SECTION + +SECTION Li + R 1.200 + K 0.400 +END_SECTION + +SECTION Al + R 1.200 + K 0.042 +END_SECTION + +SECTION Si + R 1.200 + K 0.042 +END_SECTION +# +# Undefined types +# +SECTION UNDEFINED + R 1.200 + K 0.042 +END_SECTION + +SECTION Du + R 1.200 + K 0.042 +END_SECTION + +SECTION LP + R 1.200 + K 0.042 +END_SECTION |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/sf/calcgrid_vdw1.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/sf/calcgrid_vdw1.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,14 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE vdw potential (4-8 functional form, ECUT=1.0) +VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/calcgrid_vdw1.prm#2 $ + +SECTION VDW_1 + SCORING_FUNCTION RbtVdwIdxSF + WEIGHT 1.0 # Free-energy weighting + USE_4_8 TRUE # TRUE = Use 4-8 potential (Ref (16)) + USE_TRIPOS FALSE # FALSE = IP/POL method for kij + RMAX 1.5 # Truncate at RMAX*rmin + ECUT 1.0 # Switch to quadratic at E=ECUT*kij + E0 1.5 # At r=0, E=E0*ECUT*kij + TRACE 0 +END_SECTION |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/sf/calcgrid_vdw5.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/sf/calcgrid_vdw5.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,14 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE vdw potential (4-8 functional form, ECUT=5.0) +VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/calcgrid_vdw5.prm#2 $ + +SECTION VDW_5 + SCORING_FUNCTION RbtVdwIdxSF + WEIGHT 1.0 # Free-energy weighting + USE_4_8 TRUE # TRUE = Use 4-8 potential (Ref (16)) + USE_TRIPOS FALSE # FALSE = IP/POL method for kij + RMAX 1.5 # Truncate at RMAX*rmin + ECUT 5.0 # Switch to quadratic at E=ECUT*kij + E0 1.5 # At r=0, E=E0*ECUT*kij + TRACE 0 +END_SECTION |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/sf/solvation_asp.prm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/sf/solvation_asp.prm Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,353 @@ +RBT_PARAMETER_FILE_V1.00 +TITLE Params for quick SASA calculation and ASP solvation +VERSION $Id: //depot/dev/client3/rdock/2013.1/data/sf/solvation_asp.prm#2 $ + +SECTION UNDEFINED + R 1.200 + P 1.000 + ASP 0.000 +END_SECTION +# +# Carbon +# +SECTION C_sp3 + R 1.700 + P 2.149 + ASP 0.8438 +END_SECTION + +SECTION CH_sp3 + R 1.800 + P 1.276 + ASP 0.0114 +END_SECTION + +SECTION CH2_sp3 + R 1.900 + P 1.045 + ASP 0.0046 +END_SECTION + +SECTION CH3_sp3 + R 2.000 + P 0.880 + ASP 0.0064 +END_SECTION + +SECTION C_sp2 + R 1.720 + P 1.554 + ASP 0.0789 +END_SECTION + +SECTION CH_sp2 + R 1.800 + P 1.073 + ASP -0.0014 +END_SECTION + +SECTION CH2_sp2 + R 1.800 + P 0.961 + ASP 0.0095 +END_SECTION + +SECTION C_sp2p + R 1.720 + P 1.554 +# ASP -2.3757 +# ASP -1.18785 + ASP -0.7919 + CHG_SCALING TRUE +END_SECTION + +SECTION C_ar + R 1.720 + P 1.554 + ASP 0.0170 +END_SECTION + +SECTION CH_ar + R 1.800 + P 1.073 + ASP -0.0143 +END_SECTION + +SECTION C_sp + R 1.780 + P 0.737 + ASP -0.0052 +END_SECTION + +SECTION C_sp3_P + R 1.700 + P 2.149 + ASP -0.0473 +END_SECTION + +SECTION CH_sp3_P + R 1.800 + P 1.276 + ASP -0.0394 +END_SECTION + +SECTION CH2_sp3_P + R 1.900 + P 1.045 + ASP -0.0078 +END_SECTION + +SECTION CH3_sp3_P + R 2.000 + P 0.880 + ASP 0.0033 +END_SECTION + +SECTION C_sp2_P + R 1.720 + P 1.554 + ASP -0.2609 +END_SECTION + +SECTION CH_sp2_P + R 1.800 + P 1.073 + ASP -0.0227 +END_SECTION + +SECTION CH2_sp2_P + R 1.800 + P 0.961 + ASP -0.0050 +END_SECTION + +SECTION C_ar_P + R 1.720 + P 1.554 + ASP 0.0759 +END_SECTION + +SECTION CH_ar_P + R 1.800 + P 1.073 + ASP -0.0015 +END_SECTION +# +# Hydrogen +# +SECTION H + R 1.200 + P 1.000 + ASP 0.000 +END_SECTION + +SECTION HO + R 1.000 + P 0.944 + ASP 0.0499 +END_SECTION + +SECTION HN + R 1.100 + P 1.128 + ASP -0.0242 +END_SECTION + +SECTION HNp + R 1.200 + P 1.049 +# ASP -5.854 +# ASP -2.927 + ASP -1.951333 + CHG_SCALING TRUE +END_SECTION + +SECTION HS + R 1.200 + P 0.928 + ASP 0.0487 +END_SECTION +# +# Oxygen +# +SECTION O_sp3 + R 1.520 + P 1.080 + ASP -0.1380 +END_SECTION + +SECTION OH_sp3 + R 1.520 + P 1.080 + ASP -0.2720 +END_SECTION + +# DM 17 Jan 2006 - new type for water oxygen +# ASP value is undetermined at present +SECTION OW + R 1.520 + P 1.080 + ASP 0.000 +END_SECTION + +SECTION O_tri + R 1.520 + P 1.080 + ASP 0.0965 +END_SECTION + +SECTION OH_tri + R 1.520 + P 1.080 + ASP -0.0985 +END_SECTION + +SECTION O_sp2 + R 1.500 + P 0.926 + ASP -0.1122 +END_SECTION + +SECTION ON + R 1.500 + P 0.926 + ASP -0.0055 +END_SECTION + +SECTION Om + R 1.700 + P 0.922 +# ASP -2.1509 +# ASP -1.07545 + ASP -0.71696667 + CHG_SCALING TRUE +END_SECTION +# +# Nitrogen +# +SECTION N_sp3 + R 1.600 + P 1.215 + ASP -0.6249 +END_SECTION + +SECTION NH_sp3 + R 1.600 + P 1.215 + ASP -0.3960 +END_SECTION + +SECTION NH2_sp3 + R 1.600 + P 1.215 + ASP -0.2150 +END_SECTION + +SECTION N_sp3p + R 1.600 + P 1.215 + ASP -0.1186 +END_SECTION + +SECTION N_tri + R 1.550 + P 1.028 + ASP -0.2300 +END_SECTION + +SECTION NH_tri + R 1.550 + P 1.028 + ASP -0.4149 +END_SECTION + +SECTION NH2_tri + R 1.550 + P 1.028 + ASP -0.1943 +END_SECTION + +SECTION N_sp2 + R 1.550 + P 1.413 + ASP -0.0768 +END_SECTION + +SECTION N_sp2p + R 1.550 + P 1.413 + ASP -0.2744 +END_SECTION + +SECTION N_ar + R 1.550 + P 1.413 + ASP -0.5310 +END_SECTION + +# P value is nominal, not in HHS paper +SECTION N_sp + R 1.550 + P 1.000 + ASP -0.1208 +END_SECTION +# +# Sulphur +# +SECTION S_sp3 + R 1.800 + P 1.121 + ASP -0.0685 +END_SECTION + +SECTION S_sp2 + R 1.800 + P 1.121 + ASP -0.0314 +END_SECTION +# +# Phosphorous +# +SECTION P + R 1.800 + P 1.589 + ASP -1.2750 +END_SECTION +# +# Halides +# +SECTION F + R 1.470 + P 0.906 + ASP 0.0043 +END_SECTION + +SECTION Cl + R 1.750 + P 0.906 + ASP -0.0096 +END_SECTION + +SECTION Br + R 1.850 + P 0.898 + ASP -0.0194 +END_SECTION + +SECTION I + R 1.980 + P 0.876 + ASP -0.0189 +END_SECTION +# +# Single type for metals at present +# +SECTION Metal +# R 1.200 + R 0.700 + P 1.000 +# ASP -5.000 +# ASP -2.500 + ASP -1.6667 + CHG_SCALING TRUE +END_SECTION |
| b |
| diff -r 000000000000 -r 75f2b4087722 tools/rdock/data/top_all22_prot_na.inp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/data/top_all22_prot_na.inp Tue Aug 30 03:18:58 2016 -0400 |
| b |
| @@ -0,0 +1,124 @@ +*>>>>>>>>> Combined Residue Topology File for Proteins <<<<<<<<< +*>>>>>>>>>>>>>>>>>>>> and Nucleic Acids <<<<<<<<<<<<<<<<<<<<<<<< +*>>>>>>>>>>>>>>>>> Using All Hydrogens (ALLH) <<<<<<<<<<<<<<<<<< +*>>>>>>>>>>>>>>>>>>>>> January 1996 <<<<<<<<<<<<<<<<<<<<<<<<<<<< +*>>>>>>> Direct comments to Alexander D. MacKerell Jr. <<<<<<<<< +*>>>>>> 410-706-7442 or email: alex,mmiris.ab.umd.edu <<<<<<<<< +* These files are a beta release; additional parameter development +* and testing may lead to alteration of the contents. +* +* $Id: //depot/dev/client3/rdock/2013.1/data/top_all22_prot_na.inp#2 $ +* +* 30 Apr 1999 (D Morley, RiboTargets) +* Modified for RiboDock: +* Added hybridisation state tags to comment field +* Removed all but the MASS records (added element name) +* + 22 1 +MASS 1 H 1.00800 H ! polar H (RBT::SP3) +MASS 2 HC 1.00800 H ! N-ter H (RBT::SP3) +MASS 3 HA 1.00800 H ! nonpolar H (RBT::SP3) +MASS 4 HT 1.00800 H ! TIPS3P WATER HYDROGEN (RBT::SP3) +MASS 5 HP 1.00800 H ! aromatic H (RBT::SP3) +MASS 6 HB 1.00800 H ! backbone H (RBT::SP3) +MASS 7 HR1 1.00800 H ! his he1, (+) his HG,HD2 (RBT::SP3) +MASS 8 HR2 1.00800 H ! (+) his HE1 (RBT::SP3) +MASS 9 HR3 1.00800 H ! neutral his HG, HD2 (RBT::SP3) +MASS 10 HS 1.00800 H ! thiol hydrogen (RBT::SP3) +MASS 11 HA1 1.00800 H ! for alkene; RHC=CR (RBT::SP3) +MASS 12 HA2 1.00800 H ! for alkene; H2C=CR (RBT::SP3) +MASS 20 C 12.01100 C ! polar C (RBT::SP2) +MASS 21 CA 12.01100 C ! aromatic C (RBT::SP2) +MASS 22 CT1 12.01100 C ! aliphatic sp3 C for CH (RBT::SP3) +MASS 23 CT2 12.01100 C ! aliphatic sp3 C for CH2 (RBT::SP3) +MASS 24 CT3 12.01100 C ! aliphatic sp3 C for CH3 (RBT::SP3) +MASS 25 CPH1 12.01100 C ! his CG and CD2 carbons (RBT::SP2) +MASS 26 CPH2 12.01100 C ! his CE1 carbon (RBT::SP2) +MASS 27 CPT 12.01100 C ! trp C between rings (RBT::SP2) +MASS 28 CY 12.01100 C ! TRP C in pyrrole ring (RBT::SP2) +MASS 29 CP1 12.01100 C ! tetrahedral C (proline CA) (RBT::SP3) +MASS 30 CP2 12.01100 C ! tetrahedral C (proline CB/CG) (RBT::SP3) +MASS 31 CP3 12.01100 C ! tetrahedral C (proline CD) (RBT::SP3) +MASS 32 CC 12.01100 C ! carbonyl C for sidechains asn,asp,gln,glu (RBT::SP2) +MASS 33 CD 12.01100 C ! carbonyl C for none amides, asp,glu,cter (RBT::SP2) +MASS 34 CPA 12.01100 C ! heme alpha-C +MASS 35 CPB 12.01100 C ! heme beta-C +MASS 36 CPM 12.01100 C ! heme meso-C +MASS 37 CM 12.01100 C ! heme CO carbon (RBT::SP2) +MASS 38 CS 12.01100 C ! thiolate carbon +MASS 39 CE1 12.01100 C ! for alkene; RHC=CR +MASS 40 CE2 12.01100 C ! for alkene; H2C=CR +MASS 50 N 14.00700 N ! proline N (RBT::TRI) +MASS 51 NR1 14.00700 N ! neutral his protonated ring nitrogen (RBT::TRI) +MASS 52 NR2 14.00700 N ! neutral his unprotonated ring nitrogen (RBT::SP2) +MASS 53 NR3 14.00700 N ! charged his ring nitrogen (RBT::TRI) +MASS 54 NH1 14.00700 N ! peptide nitrogen (RBT::TRI) +MASS 55 NH2 14.00700 N ! amide nitrogen (RBT::TRI) +MASS 56 NH3 14.00700 N ! ammonium nitrogen (RBT::SP3) +MASS 57 NC2 14.00700 N ! guanidinium nitroogen (RBT::TRI) +MASS 58 NY 14.00700 N ! TRP N in pyrrole ring (RBT::TRI) +MASS 59 NP 14.00700 N ! Proline ring NH2+ (N-terminal) (RBT::SP3) +MASS 60 NPH 14.00700 N ! heme pyrrole N (RBT::TRI) +MASS 70 O 15.99900 O ! carbonyl oxygen (RBT::SP2) +MASS 71 OB 15.99900 O ! carbonyl oxygen in acetic acid (RBT::SP2) +MASS 72 OC 15.99900 O ! carboxylate oxygen (RBT::SP2) +MASS 73 OH1 15.99900 O ! hydroxyl oxygen (RBT::SP3) +MASS 74 OS 15.99940 O ! ester oxygen (RBT::SP3) +MASS 75 OT 15.99940 O ! TIPS3P WATER OXYGEN (RBT::SP3) +MASS 76 OM 15.99900 O ! heme CO/O2 oxygen (RBT::SP2) +MASS 81 S 32.06000 S ! sulphur (RBT::SP3) +MASS 82 SM 32.06000 S ! sulfur C-S-S-C type (RBT::SP3) +MASS 83 SS 32.06000 S ! thiolate sulfur +! +! nucleic acid section +!MASS 104 HT 1.008000 ! TIPS3P WATER HYDROGEN +MASS 106 HN1 1.008000 H ! Nucleic acid amine proton (RBT::SP3) +MASS 107 HN2 1.008000 H ! Nucleic acid ring nitrogen proton (RBT::SP3) +MASS 108 HN3 1.008000 H ! Nucleic acid aromatic carbon proton (RBT::SP3) +MASS 109 HN4 1.008000 H ! Nucleic acid phosphate hydroxyl proton (RBT::SP3) +MASS 110 HN5 1.008000 H ! Nucleic acid ribose hydroxyl proton (RBT::SP3) +MASS 111 HN6 1.008000 H ! Nucleic acid ribose aliphatic proton (RBT::SP3) +MASS 112 HN7 1.008000 H ! Nucleic acid proton (equivalent to protein HA) (RBT::SP3) +MASS 113 HN3B 1.008000 H ! NAD+ aromatic hydrogen (RBT::SP3) +MASS 128 CN1 12.011000 C ! Nucleic acid carbonyl carbon (RBT::SP2) +MASS 129 CN2 12.011000 C ! Nucleic acid aromatic carbon to amide (RBT::SP2) +MASS 130 CN3 12.011000 C ! Nucleic acid aromatic carbon (RBT::SP2) +MASS 131 CN4 12.011000 C ! Nucleic acid purine C8 and ADE C2 (RBT::SP2) +MASS 132 CN5 12.011000 C ! Nucleic acid purine C4 and C5 (RBT::SP2) +MASS 133 CN6 12.011000 C ! Nucleic acid sp3 ribose ring carbon (RBT::SP3) +MASS 134 CN6B 12.011000 C ! Nucleic acid sp3 ribose ring carbon, C1' (RBT::SP3) +MASS 135 CN6C 12.011000 C ! Nucleic acid sp3 deoxyribose ring carbon, C2' (RBT::SP3) +MASS 136 CN7 12.011000 C ! Nucleic acid carbon (equivalent to protein CT1) (RBT::SP3) +MASS 137 CN8 12.011000 C ! Nucleic acid carbon (equivalent to protein CT2) (RBT::SP3) +MASS 138 CN9 12.011000 C ! Nucleic acid carbon (equivalent to protein CT3) (RBT::SP3) +MASS 139 CN3A 12.011000 C ! NAD+ aromatic carbon (RBT::SP2) +MASS 140 CN3B 12.011000 C ! NAD+ aromatic carbon (RBT::SP2) +MASS 141 CN3C 12.011000 C ! NADH aromatic carbon (RBT::SP2) +MASS 142 CN3D 12.011000 C ! Nucleic acid aromatic carbon for 5MC (RBT::SP2) +MASS 143 CN1A 12.011000 C ! NAD+/NADH amide carbonyl carbon (RBT::SP2) +MASS 150 NN1 14.007000 N ! Nucleic acid amide nitrogen (RBT::TRI) +MASS 151 NN2 14.007000 N ! Nucleic acid protonated ring nitrogen (RBT::TRI) +MASS 152 NN2U 14.007000 N ! Nucleic acid protonated ring nitrogen, ura N3 (RBT::TRI) +MASS 153 NN2G 14.007000 N ! Nucleic acid protonated ring nitrogen, gua N1 (RBT::TRI) +MASS 154 NN3 14.007000 N ! Nucleic acid unprotonated ring nitrogen (RBT::SP2) +MASS 155 NN4 14.007000 N ! Nucleic acid purine N7 (RBT::SP2) +MASS 156 NN5 14.007000 N ! Nucleic acid sp2 amine nitrogen (RBT::TRI) +MASS 157 NN3A 14.007000 N ! Nucleic acid unprotonated ring nitrogen, ade N1 and N3 (RBT::SP2) +MASS 158 NN3I 14.007000 N ! Nucleic acid unprotonated ring nitrogen, inosine N3 (RBT::SP2) +!MASS 164 OT 15.999400 ! TIPS3P WATER OXYGEN +MASS 165 ON1 15.999400 O ! Nucleic acid carbonyl oxygen (RBT::SP2) +MASS 166 ON1C 15.999400 O ! Nucleic acid carbonyl oxygen, cyt O2 (RBT::SP2) +MASS 167 ON2 15.999400 O ! Nucleic acid phosphate ester oxygen (RBT::SP3) +MASS 168 ON3 15.999400 O ! Nucleic acid =O in phosphate (RBT::SP2) +MASS 169 ON4 15.999400 O ! Nucleic acid phosphate hydroxyl oxygen (RBT::SP3) +MASS 170 ON5 15.999400 O ! Nucleic acid ribose hydroxyl oxygen (RBT::SP3) +MASS 171 ON6 15.999400 O ! Nucleic acid ribose ring oxygen (RBT::SP3) +MASS 172 ON2b 15.999400 O ! Nucleic acid phosphate ester oxygen, tyr-phosphate (RBT::SP3) +MASS 182 P 30.974000 P ! phosphorus (RBT::SP2) +MASS 183 P2 30.974000 P ! pyrophosphate phosphorus +MASS 192 SOD 22.989770 Na ! Sodium Ion +MASS 193 MG 24.305000 Mg ! Magnesium Ion + +* 1 Nov 2002 (DM) Dummy atom type +MASS 666 DUM 0.00000 DU ! Dummy atom +!MASS 199 DUM 0.001 ! dummy atom |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/lib/SDRecord.pm --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/lib/SDRecord.pm Tue Aug 30 03:18:58 2016 -0400 |
| [ |
| @@ -0,0 +1,227 @@ +package SDRecord; +# Perl module for reading/writing SD records from/to STDIN/STDOUT +# Methods: new +# readRec +# writeRec +# writeData +# copy +# addData +# +# Data: LINES - reference to array of record text lines +# DATA - reference to hash array of record data fields +# DATAREF - reference to hash array of line numbers for data fields + +my $LINES = 'LINES'; +my $DATA = 'DATA'; +#DM 27 Sept 1999 - also store line number of beginning each data field +#so we can extract multi-line fields more easily from the LINES array +my $DATAREF = 'DATAREF'; + +############################################################ +# Constructor +sub new { + my $this = {}; + bless $this; + return $this; +} + +############################################################ +# readRec() - read next SD record from STDIN +# Input params: +# 'LINES' => any value - save lines +# 'DATA' => any value - save data +sub readRec { + my $this = shift; + my %params = @_;#input parameters + my @lines;#array for storing all text lines + my %data;#hash array for storing all data key,value pairs + my %dataref;#hash array for storing line number references for each data field + my ($fieldName,$ob,$cb); + + #clear current data + delete $this->{$LINES}; + delete $this->{$DATA}; + delete $this->{$DATAREF}; + + #read lines from STDIN to the next record delimiter + #store in @lines array + #DM 16 Nov 1999 - can now cope with DOS text files directly + $/ = "\n";#Default Unix line separator + while (<>) { + chomp;#Get rid of Unix line separator + $/ = "\r"; + chomp;#Get rid of DOS line separator + $/ = "\n";#Reset to normal Unix + last if ($_ eq '$$$$');#end of record + push @lines,$_; + #print "$_\n"; + } + + #check if we read anything + if (scalar(@lines) > 0) { + #store ref to @lines if required + $this->{$LINES} = \@lines if (defined $params{$LINES}); + #search for data fields if required + if (defined $params{$DATA}) { + $fieldName = ''; + my $lineNum = 0; + foreach $line (@lines) { + $lineNum++; + #DM 12 Jul 1999 - include the first three title lines as + #pseudo data fields + if ($lineNum <= 3) { + $data{"_TITLE$lineNum"} = $line; + #DM 20 Dec 1999 - include dimensionality (2D/3D) as pseudo data field + if ($lineNum == 2) { + $data{"_NDIM"} = substr($line,20,1); + } + } + #DM 05 Aug 1999 - include number of atoms as pseudo data field + elsif ($lineNum == 4) { + my @fields = split(" ",$line); + $data{"_NATOMS"} = $fields[0] if (scalar(@fields)>0); + } + if (index($line,'>') == 0) {#found a data field + $ob = index($line,'<');#first open bracket + $cb = rindex($line,'>');#last close bracket + if (($ob != -1) && ($cb != -1)) { #save field name + $fieldName = substr($line,$ob+1,$cb-$ob-1); + $dataref{$fieldName} = $lineNum-1;#store ref to line number + } + } + #if field name defined, then store first line of value + elsif ($fieldName ne '') { + $data{$fieldName} = $line; + $fieldName = '';#clear field name + } + } + #store ref to %data in $this + $this->{$DATA} = \%data; + $this->{$DATAREF} = \%dataref; + } + return 1; + } + else { + return 0; + } +} + +############################################################ +# writeRec() - write current record to STDOUT (mol + data) +sub writeRec { + my $this = shift; + if (defined $this->{$LINES}) { + foreach $line (@{$this->{$LINES}}) { + print "$line\n"; + } + print "\$\$\$\$\n"; + } +} + +############################################################ +# writeMol() - write current mol record to STDOUT +sub writeMol { + my $this = shift; + if (defined $this->{$LINES}) { + foreach $line (@{$this->{$LINES}}) { + print "$line\n"; + last if ($line eq "M END"); + } + } +} + +############################################################ +# writeData() - list data field/values to STDOUT +sub writeData { + my $this = shift; + my ($keys ,$value, $lineNum ); + if (defined $this->{$DATA}) { + foreach $key (sort keys %{$this->{$DATA}}) { + $value = $this->{$DATA}->{$key}; + $lineNum = $this->{$DATAREF}->{$key}; + #print "$key eq $value (line $lineNum)\n"; + print "\$$key eq \"$value\"\n"; + } + } +} + +############################################################ +# copy() - create deep copy of SDRecord +# Input params: +# 'LINES' = any value - deep copy of lines +# 'DATA' = any value - deep copy of data and dataref + +sub copy { + my $this = shift; + my %params = @_;#input parameters + my $clone = new SDRecord; + if ((defined $params{$LINES}) && (defined $this->{$LINES})) { + my @lines = @{$this->{$LINES}}; + $clone->{$LINES} = \@lines; + } + if (defined $params{$DATA}) { + if (defined $this->{$DATA}) { + my %data = %{$this->{$DATA}}; + $clone->{$DATA} = \%data; + } + # DM 24 Jul 2001 - DATAREF was missing from deep copy + # We copy the dataref array using the same DATA input parameter + # i.e. if the data is copied then so is dataref + if (defined $this->{$DATAREF}) { + my %dataref = %{$this->{$DATAREF}}; + $clone->{$DATAREF} = \%dataref; + } + } + return $clone; +} + +############################################################ +# addData() - adds data to data hash array +sub addData { + my $this = shift; + my %params = @_;#input parameters + #if the array is already defined then add to it + if (defined $this->{$DATA}) { + my ($keys ,$value ); + while (($key, $value) = each (%params)) { + $this->{$DATA}->{$key} = $value; + } + } + #if not defined, then create it + else { + $this->{$DATA} = \%params; + } +} + +############################################################ +# addDataAndLines() - adds data to data hash array, +# and adds corresponding lines also so that record may be +# rewritten with the new fields +sub addDataAndLines { + my $this = shift; + my %params = @_;#input parameters + + while (($key, $value) = each (%params)) { + #DM 23 Oct 2000 + #Check if data field already exists, if so replace value + #Note: this only works for single line data fields + if (defined $this->{$DATA}->{$key}) { + my $keyRef = $this->{$DATAREF}->{$key}; + ${$this->{$LINES}}[$keyRef+1] = $value; + } + #else add the corresponding lines to the lines arrays + else { + my $keyRef = scalar(@{$this->{$LINES}}); + $this->{$DATAREF}->{$key} = $keyRef; + push @{$this->{$LINES}},"> <$key>"; + push @{$this->{$LINES}},"$value"; + push @{$this->{$LINES}},""; + } + } + + #DM 23 Oct 2000 - add data after adding the lines + $this->addData(%params); + +} + +1; |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/lib/libRbt.so |
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| Binary file tools/rdock/lib/libRbt.so has changed |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/lib/libRbt.so.rDock_2013.1_src |
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| diff -r 000000000000 -r 75f2b4087722 tools/rdock/lib/run_rbfuncs.pl --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tools/rdock/lib/run_rbfuncs.pl Tue Aug 30 03:18:58 2016 -0400 |
| [ |
| @@ -0,0 +1,296 @@ +#!/usr/bin/perl +# Perl functions for the run_rb* collection of automated docking scripts + +use strict; + +################################################################################ +# sub get_prm_table +# +# Purpose: return a hash table of +# key=parameter file name, value = file title +# for all .prm files in a directory +# +# Usage: %prm_table = get_prm_table($dir) +# +# Arguments: +# $prmDir - directory to search for .prm files +# +# Return parameters: +# %prm_table - hash table +# +sub get_prm_table { +#Arguments + my $prm_dir = shift; + +#Local variables + my @prm_list; + my %prm_table; + my $TITLEREC = "TITLE "; + my $file; + my $title; + my @titleLines; + +#Get the list of files ending in .prm + @prm_list = glob "$prm_dir/*.prm"; + +#Read each file and extract the title record + foreach $file (@prm_list) { + open PRMHANDLE,$file; + @titleLines = grep /^$TITLEREC/,<PRMHANDLE>; + close PRMHANDLE; +#Extract just the file name from the full path + my $prmName = substr($file, rindex($file,"/")+1); +#Check if a title record was found + if (scalar @titleLines) { + $title = substr $titleLines[0],length($TITLEREC); + chomp $title; + $prm_table{$prmName} = $title; + } + else { + $prm_table{$prmName} = "No title"; + } + } + return %prm_table; +} +################################################################################ +# sub get_dock_table +# +# Purpose: Modified version of get_prm_table +# specific for the RBT_LIGDB docking database +# Return a hash table of +# key=docking library, value = expression for all sd files in that library +# +# Assumes that all subdirs within $db_dir are separate vendor libraries, +# and that each subdir contains a set of compressed .sd.gz files +# +# Usage: %dock_table = get_dock_table($dir) +# +# Arguments: +# $db_dir - directory to search for docking libraries +# +# Return parameters: +# %dock_table - hash table# +# +sub get_dock_table { +#Arguments + my $db_dir = shift; + +#Local variables + my ($lib,$sdfiles); + my (@lib_list,@sd_list); + my %dock_table; + + opendir DBDIR,$db_dir; + @lib_list = readdir DBDIR; + closedir DBDIR; + + foreach $lib (sort @lib_list) { + if (-d "$db_dir/$lib") { + $sdfiles = "$db_dir/$lib/*.sd*"; + @sd_list = glob $sdfiles; + my $n = scalar(@sd_list); + if ($n > 0) { + $dock_table{"$lib ($n files)"} = $sdfiles; + } + } + } + + return %dock_table; +} +# +################################################################################ +# sub get_selection +# +# Purpose: allow a user to select from +# a list of parameter files. +# +# Usage: $receptor = get_selection(\%prm_table,"receptor") +# +# Arguments: +# $prm_table_ref - reference to hash table returned by get_prm_table +# $name - descriptive name for items (e.g. "receptor" or "script" +# +# Return parameters: +# $item - selected items (key into %prm_table) +# +sub get_selection { +#Arguments + my $prm_table_ref = shift; + my $name = shift; + +#Local variables + my @items = sort keys %$prm_table_ref; + my $nItems = scalar @items; + my ($i,$itemNum,$item); + my $inRange; + + print "\n\n$name selection:\n\n"; + $i=1; + foreach $item (@items) { + print "$i\t$item\t$$prm_table_ref{$item}\n"; + $i++; + } + do { + print "\nEnter the $name number: "; + $itemNum = <STDIN>; + chomp $itemNum; + print "\n"; + $inRange = (($itemNum >= 1) && ($itemNum <= $nItems)); + print "$itemNum is out of range\n" if (!$inRange); + } until ($inRange); + + print "\nYou have selected the following $name\n"; + $item = $items[$itemNum-1]; + print "$itemNum\t$item\t$$prm_table_ref{$item}\n"; + return $item; +} + +################################################################################ +# sub get_multiple_selection +# +# Purpose: allow a user to multiply select from the docking library list +# +# Usage: $receptor = get_selection(\%prm_table,"receptor") +# +# Arguments: +# $prm_table_ref - reference to hash table returned by get_prm_table +# $name - descriptive name for items (e.g. "receptor" or "script" +# +# Return parameters: +# $item - selected items (key into %prm_table) +# +sub get_multiple_selection { +#Arguments + my $prm_table_ref = shift; + my $name = shift; + +#Local variables + my @items = sort keys %$prm_table_ref; + my $nItems = scalar @items; + my ($i,$idstring,$itemNum,$item); + my @itemNums; + my @selectedItems; + my $inRange; + my $allInRange; + + print "\n\n$name selection:\n\n"; + $i=1; + foreach $item (@items) { + print "$i\t$item\t$$prm_table_ref{$item}\n"; + $i++; + } + do { + print "\nEnter the $name number(s): "; + my $idstring = <STDIN>; + chomp $idstring; + @itemNums = get_ids($idstring); + print "\n"; + $allInRange = 1; + foreach $itemNum (@itemNums) { + $inRange = (($itemNum >= 1) && ($itemNum <= $nItems)); + print "$itemNum is out of range\n" if (!$inRange); + $allInRange = $allInRange && $inRange; + } + } until ($allInRange); + + print "\nYou have selected the following $name(s)\n"; + foreach $itemNum (@itemNums) { + $item = $items[$itemNum-1]; + push @selectedItems,$item; + print "$itemNum\t$item\t$$prm_table_ref{$item}\n"; + } + return @selectedItems; +} + +################################################################################ +# sub get_input +# +# Purpose: get user input, or returns default if no response given +# +# Usage: $nRuns = get_input("Enter no. of runs per ligand",10) +# +# Arguments: +# $question - text of question to ask +# $defResponse - default answer +# +# Return parameters: +# $response - user response, or default + +sub get_input { +#Arguments + my $question = shift; + my $defResponse = shift; + print "$question [$defResponse]: "; + my $response = <STDIN>; + chomp $response; + $response = $defResponse if ($response eq ""); + return $response; +} + +# Based on //depot/intranet/1.0/lib/rbt_func.pl#1 +# this function converts a list of ids in one string +# in the format 1,2,4-6,8,15-20 +# and returns an @array with the unique ids +sub get_ids { + my $idstring = shift; + my %ids; + + foreach my $id (split (',',$idstring)){ + if ( grep (/-/,$id)){ + (my $low, my $up) = split ('-',$id); + for ( my $co = $low; $co <= $up; $co++ ){ + $ids{$co}=$co; + } + } + else { + $ids{$id}=$id; + } + } + + return (sort {$a<=>$b} keys %ids); +} +################################################################################ +# sub get_filter_table +# +# Purpose: return a hash table of +# key=filter file name, value = file title +# for all .filter files in a directory +# +# Usage: %filter_table = get_filter_table($dir) +# +# Arguments: +# $filterDir - directory to search for .filter files +# $tmp - temperature for first filter +# Note: +# The first two filters are not in a file, but are created here +# +# Return parameters: +# %filter_table - hash table +# +sub get_filter_table { +#Arguments + my $filter_dir = shift; + my $tmp = shift; + +#Local variables + my $pwd = $ENV{"PWD"}; + my @filter_list; + my %filter_table; + my $file; + +#Get the list of files ending in .filter + @filter_list = ((glob "$pwd/*.filter"), (glob "$filter_dir/*.filter")); + $filter_table{"1no_other_filters"} = ""; + # $filter_table{"1threshold"} = "\tSCORE.INTER < $tmp"; + # $filter_table{"2cavity"} = "\t\tSCORE.RESTR.CAVITY < 1 "; + +#Read each file and extract the title record + foreach $file (@filter_list) { +#Extract just the file name from the full path + my $filterName = substr($file, rindex($file,"/")+1); +#Check if a title record was found + $filter_table{$filterName} = "No title"; + } + return %filter_table; +} +1; |
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