Mercurial > repos > marpiech > norwich_tools
changeset 4:33606cbc9806 draft
planemo upload
| author | marpiech |
|---|---|
| date | Mon, 29 Aug 2016 07:05:34 -0400 |
| parents | 171a689adee2 |
| children | fda6e327fac8 |
| files | README contributors.txt rdock.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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--- a/README Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,29 +0,0 @@ -# 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
--- a/contributors.txt Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,2 +0,0 @@ -Marcin Piechota - marpiech -Dzesika Hoinkis - dzesikah
--- a/rdock.xml Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,51 +0,0 @@ -<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>
--- a/test-data/rdock/1nem_lig.sd Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,148 +0,0 @@ -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
--- a/test-data/rdock/1nem_output Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,101 +0,0 @@ -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
--- a/test-data/rdock/1nem_rdock.mol2 Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,1582 +0,0 @@ -@<TRIPOS>MOLECULE -1NEM.A -744 803 23 0 0 -BIOPOLYMER -USER_CHARGES - - -@<TRIPOS>ATOM - 1 O5' 4.7460 15.2970 -9.5070 O.3 1 G5_4 -0.6800 BACKBONE - 2 HO5' 4.0460 15.1580 -10.1580 H 1 G5_4 0.4000 - 3 C5' 4.1720 16.1450 -8.5140 C.3 1 G5_4 0.1200 BACKBONE - 4 C4' 4.9570 16.0660 -7.1940 C.3 1 G5_4 0.2000 BACKBONE - 5 O4' 4.4250 17.0320 -6.2290 O.3 1 G5_4 -0.5600 - 6 C3' 4.8270 14.7290 -6.4540 C.3 1 G5_4 0.2000 BACKBONE - 7 O3' 5.6330 13.6980 -7.0410 O.3 1 G5_4 -0.5512 BACKBONE - 8 C2' 5.1950 15.1160 -5.0130 C.3 1 G5_4 0.2000 - 9 O2' 6.6050 15.1930 -4.7900 O.3 1 G5_4 -0.6800 - 10 HO2' 6.7984 14.4889 -4.1603 H 1 G5_4 0.4000 - 11 C1' 4.5330 16.5070 -4.8910 C.3 1 G5_4 0.4556 - 12 N9 3.1770 16.5250 -4.2520 N.pl3 1 G5_4 0.0476 - 13 C8 1.9490 16.4030 -4.8450 C.2 1 G5_4 0.0365 - 14 N7 0.9320 16.4630 -4.0240 N.2 1 G5_4 -0.5653 - 15 C5 1.4990 16.6270 -2.7880 C.2 1 G5_4 0.1412 - 16 C6 0.8630 16.7470 -1.5420 C.2 1 G5_4 0.7160 - 17 O6 -0.3580 16.7180 -1.3500 O.2 1 G5_4 -0.5700 - 18 N1 1.8000 16.9090 -0.4950 N.am 1 G5_4 -0.4900 - 19 C2 3.1870 16.9490 -0.6310 C.2 1 G5_4 0.5600 - 20 N2 3.8300 17.1190 0.5470 N.pl3 1 G5_4 -0.8500 - 21 N3 3.7710 16.8300 -1.8480 N.2 1 G5_4 -0.5760 - 22 C4 2.8930 16.6720 -2.8780 C.2 1 G5_4 -0.0256 - 23 H5' 3.1120 15.8520 -8.3550 H 1 G5_4 0.0800 - 24 H5'' 4.1910 17.1880 -8.8980 H 1 G5_4 0.0800 - 25 H4' 6.0250 16.3240 -7.3680 H 1 G5_4 0.0800 - 26 H3' 3.7510 14.4250 -6.4640 H 1 G5_4 0.0800 - 27 H2' 4.7690 14.4120 -4.2780 H 1 G5_4 0.0800 - 28 H1' 5.2090 17.1600 -4.3060 H 1 G5_4 0.0800 - 29 H8 1.8910 16.2730 -5.9250 H 1 G5_4 0.1500 - 30 H1 1.3940 17.0030 0.4270 H 1 G5_4 0.3700 - 31 H21 3.3080 17.1950 1.4020 H 1 G5_4 0.4000 - 32 H22 4.8280 17.1550 0.5420 H 1 G5_4 0.4000 - 33 P 5.3830 12.1570 -6.7190 P.3 2 G5 1.4424 BACKBONE - 34 OP1 5.8690 11.3550 -7.8620 O.co2 2 G5 -0.9500 BACKBONE - 35 OP2 3.9730 11.9590 -6.2990 O.co2 2 G5 -0.9500 BACKBONE - 36 O5' 6.3610 11.9450 -5.4800 O.3 2 G5 -0.5512 BACKBONE - 37 C5' 6.1080 10.9480 -4.4870 C.3 2 G5 0.1200 BACKBONE - 38 C4' 6.5680 11.4070 -3.0800 C.3 2 G5 0.2000 BACKBONE - 39 O4' 6.0690 12.7570 -2.7770 O.3 2 G5 -0.5600 - 40 C3' 6.0170 10.5140 -1.9530 C.3 2 G5 0.2000 BACKBONE - 41 O3' 6.9200 9.4420 -1.6390 O.3 2 G5 -0.5512 BACKBONE - 42 C2' 5.7430 11.4940 -0.7960 C.3 2 G5 0.2000 - 43 O2' 6.8870 11.7390 0.0230 O.3 2 G5 -0.6800 - 44 HO2' 7.1990 10.8620 0.2690 H 2 G5 0.4000 - 45 C1' 5.3330 12.7750 -1.5530 C.3 2 G5 0.4556 - 46 N9 3.8770 12.9500 -1.8580 N.pl3 2 G5 0.0476 - 47 C8 3.2200 12.8280 -3.0530 C.2 2 G5 0.0365 - 48 N7 1.9340 13.0530 -3.0000 N.2 2 G5 -0.5653 - 49 C5 1.6960 13.3480 -1.6850 C.2 2 G5 0.1412 - 50 C6 0.4810 13.6670 -1.0700 C.2 2 G5 0.7160 - 51 O6 -0.6140 13.7290 -1.6390 O.2 2 G5 -0.5700 - 52 N1 0.6460 13.9130 0.3130 N.am 2 G5 -0.4900 - 53 C2 1.8510 13.8500 1.0150 C.2 2 G5 0.5600 - 54 N2 1.7040 14.1260 2.3260 N.pl3 2 G5 -0.8500 - 55 N3 3.0070 13.5400 0.3930 N.2 2 G5 -0.5760 - 56 C4 2.8740 13.3010 -0.9380 C.2 2 G5 -0.0256 - 57 H5' 6.6560 10.0180 -4.7550 H 2 G5 0.0800 - 58 H5'' 5.0230 10.6920 -4.4370 H 2 G5 0.0800 - 59 H4' 7.6760 11.4660 -3.0360 H 2 G5 0.0800 - 60 H3' 5.0250 10.1080 -2.2700 H 2 G5 0.0800 - 61 H2' 4.9220 11.1320 -0.1480 H 2 G5 0.0800 - 62 H1' 5.6550 13.6510 -0.9590 H 2 G5 0.0800 - 63 H8 3.7860 12.5740 -3.9480 H 2 G5 0.1500 - 64 H1 -0.1990 14.1450 0.8180 H 2 G5 0.3700 - 65 H22 0.7990 14.3470 2.6950 H 2 G5 0.4000 - 66 H21 2.5060 14.1140 2.9190 H 2 G5 0.4000 - 67 P 6.4210 8.0780 -0.9900 P.3 3 A6 1.4424 BACKBONE - 68 OP1 7.5250 7.0940 -1.0380 O.co2 3 A6 -0.9500 BACKBONE - 69 OP2 5.1270 7.6730 -1.6010 O.co2 3 A6 -0.9500 BACKBONE - 70 O5' 6.2070 8.5400 0.5220 O.3 3 A6 -0.5512 BACKBONE - 71 C5' 5.1870 7.9510 1.3230 C.3 3 A6 0.1200 BACKBONE - 72 C4' 4.9420 8.7520 2.6220 C.3 3 A6 0.2000 BACKBONE - 73 O4' 4.4250 10.0960 2.3290 O.3 3 A6 -0.5600 - 74 C3' 3.8790 8.0910 3.5090 C.3 3 A6 0.2000 BACKBONE - 75 O3' 4.5080 7.2010 4.4440 O.3 3 A6 -0.5512 BACKBONE - 76 C2' 3.1200 9.2680 4.1460 C.3 3 A6 0.2000 - 77 O2' 3.7200 9.7110 5.3650 O.3 3 A6 -0.6800 - 78 HO2' 3.8560 8.9010 5.8650 H 3 A6 0.4000 - 79 C1' 3.2170 10.3690 3.0590 C.3 3 A6 0.4556 - 80 N9 2.0850 10.5130 2.0740 N.pl3 3 A6 0.0476 - 81 C8 2.1320 10.4050 0.7050 C.2 3 A6 0.0365 - 82 N7 0.9910 10.6010 0.0950 N.2 3 A6 -0.5653 - 83 C5 0.1080 10.8780 1.1080 C.ar 3 A6 0.2272 - 84 C6 -1.2680 11.1730 1.0460 C.ar 3 A6 0.4100 - 85 N6 -1.8910 11.2070 -0.1680 N.pl3 3 A6 -0.9000 - 86 N1 -1.8770 11.4060 2.2490 N.ar 3 A6 -0.6200 - 87 C2 -1.1620 11.3420 3.3800 C.ar 3 A6 0.4700 - 88 N3 0.1350 11.0710 3.5440 N.ar 3 A6 -0.5670 - 89 C4 0.7330 10.8410 2.3480 C.ar 3 A6 0.1054 - 90 H5' 5.4940 6.9160 1.5940 H 3 A6 0.0800 - 91 H5'' 4.2270 7.8960 0.7550 H 3 A6 0.0800 - 92 H4' 5.8950 8.8880 3.1770 H 3 A6 0.0800 - 93 H3' 3.1450 7.5460 2.8640 H 3 A6 0.0800 - 94 H2' 2.0650 9.0050 4.3530 H 3 A6 0.0800 - 95 H1' 3.3390 11.3480 3.5670 H 3 A6 0.0800 - 96 H8 3.0820 10.1750 0.2160 H 3 A6 0.1500 - 97 H62 -2.8730 11.4230 -0.2290 H 3 A6 0.4000 - 98 H61 -1.3550 11.0330 -0.9950 H 3 A6 0.4000 - 99 H2 -1.7190 11.5350 4.3000 H 3 A6 0.1500 -100 P 3.8860 5.8230 4.9110 P.3 4 C7 1.4424 BACKBONE -101 OP1 4.9260 5.0080 5.5820 O.co2 4 C7 -0.9500 BACKBONE -102 OP2 3.1910 5.1620 3.7780 O.co2 4 C7 -0.9500 BACKBONE -103 O5' 2.8420 6.3190 6.0020 O.3 4 C7 -0.5512 BACKBONE -104 C5' 1.5830 5.6710 6.1670 C.3 4 C7 0.1200 BACKBONE -105 C4' 0.5510 6.5960 6.8380 C.3 4 C7 0.2000 BACKBONE -106 O4' 0.3930 7.8360 6.0710 O.3 4 C7 -0.5600 -107 C3' -0.8520 5.9790 6.8780 C.3 4 C7 0.2000 BACKBONE -108 O3' -1.0590 5.2200 8.0820 O.3 4 C7 -0.5512 BACKBONE -109 C2' -1.7860 7.1920 6.7490 C.3 4 C7 0.2000 -110 O2' -1.9850 7.8440 8.0060 O.3 4 C7 -0.6800 -111 HO2' -1.7640 7.1650 8.6540 H 4 C7 0.4000 -112 C1' -0.9850 8.1040 5.7770 C.3 4 C7 0.5001 -113 N1 -1.2650 7.9890 4.2780 N.am 4 C7 -0.4691 -114 C2 -2.5950 8.2820 3.7750 C.2 4 C7 0.8410 -115 O2 -3.5400 8.5980 4.5230 O.2 4 C7 -0.5700 -116 N3 -2.8130 8.1910 2.4160 N.2 4 C7 -0.6610 -117 C4 -1.8320 7.8570 1.5490 C.2 4 C7 0.4856 -118 N4 -2.0950 7.7780 0.2180 N.pl3 4 C7 -0.8500 -119 C5 -0.5060 7.5810 2.0280 C.2 4 C7 -0.1356 -120 C6 -0.2720 7.6570 3.3460 C.2 4 C7 -0.0410 -121 H5' 1.7190 4.7690 6.8060 H 4 C7 0.0800 -122 H5'' 1.1710 5.3450 5.1820 H 4 C7 0.0800 -123 H4' 0.8950 6.8880 7.8550 H 4 C7 0.0800 -124 H3' -1.0100 5.3540 5.9650 H 4 C7 0.0800 -125 H2' -2.7700 6.8990 6.3340 H 4 C7 0.0800 -126 H1' -1.1300 9.1700 6.0590 H 4 C7 0.0800 -127 H42 -3.0250 7.9890 -0.0900 H 4 C7 0.4000 -128 H41 -1.3740 7.5390 -0.4300 H 4 C7 0.4000 -129 H5 0.2840 7.3130 1.3270 H 4 C7 0.1500 -130 H6 0.7290 7.4490 3.7200 H 4 C7 0.1500 -131 P -1.6200 3.7320 8.0690 P.3 5 U8 1.4424 BACKBONE -132 OP1 -1.6420 3.2400 9.4660 O.co2 5 U8 -0.9500 BACKBONE -133 OP2 -0.8510 2.9280 7.0840 O.co2 5 U8 -0.9500 BACKBONE -134 O5' -3.1060 3.9270 7.5280 O.3 5 U8 -0.5512 BACKBONE -135 C5' -4.1450 4.3940 8.4000 C.3 5 U8 0.1200 BACKBONE -136 C4' -5.5190 4.5500 7.7020 C.3 5 U8 0.2000 BACKBONE -137 O4' -5.4680 5.5890 6.6670 O.3 5 U8 -0.5600 -138 C3' -6.0070 3.3090 6.9500 C.3 5 U8 0.2000 BACKBONE -139 O3' -6.5410 2.2900 7.8090 O.3 5 U8 -0.5512 BACKBONE -140 C2' -6.9820 3.8870 5.9160 C.3 5 U8 0.2000 -141 O2' -8.3000 4.0970 6.4190 O.3 5 U8 -0.6800 -142 HO2' -8.8604 3.5044 5.9056 H 5 U8 0.4000 -143 C1' -6.3090 5.2280 5.5510 C.3 5 U8 0.5001 -144 N1 -5.5190 5.1930 4.2620 N.am 5 U8 -0.4691 -145 C2 -6.2630 5.3500 3.0480 C.2 5 U8 0.6900 -146 O2 -7.4850 5.5120 2.9680 O.2 5 U8 -0.5700 -147 N3 -5.4810 5.3020 1.8870 N.am 5 U8 -0.4900 -148 C4 -4.0940 5.1210 1.7840 C.2 5 U8 0.6156 -149 O4 -3.5470 5.1020 0.6750 O.2 5 U8 -0.5700 -150 C5 -3.4170 4.9640 3.0590 C.2 5 U8 -0.1356 -151 C6 -4.1280 5.0020 4.2060 C.2 5 U8 -0.0410 -152 H5' -3.8640 5.3800 8.8350 H 5 U8 0.0800 -153 H5'' -4.2720 3.6740 9.2410 H 5 U8 0.0800 -154 H4' -6.2780 4.8750 8.4480 H 5 U8 0.0800 -155 H3' -5.1360 2.9040 6.3900 H 5 U8 0.0800 -156 H2' -7.0540 3.2180 5.0360 H 5 U8 0.0800 -157 H1' -7.1020 6.0070 5.4760 H 5 U8 0.0800 -158 H3 -6.0070 5.4170 1.0220 H 5 U8 0.3700 -159 H5 -2.3380 4.8190 3.0720 H 5 U8 0.1500 -160 H6 -3.6240 4.8850 5.1650 H 5 U8 0.1500 -161 P -6.7610 0.8050 7.2750 P.3 6 G9 1.4424 BACKBONE -162 OP1 -6.8130 -0.1330 8.4170 O.co2 6 G9 -0.9500 BACKBONE -163 OP2 -5.7710 0.4960 6.2110 O.co2 6 G9 -0.9500 BACKBONE -164 O5' -8.2100 0.9500 6.6330 O.3 6 G9 -0.5512 BACKBONE -165 C5' -8.6350 0.0680 5.5970 C.3 6 G9 0.1200 BACKBONE -166 C4' -9.8920 0.6000 4.8820 C.3 6 G9 0.2000 BACKBONE -167 O4' -9.6390 1.9090 4.2620 O.3 6 G9 -0.5600 -168 C3' -10.3150 -0.2910 3.7100 C.3 6 G9 0.2000 BACKBONE -169 O3' -11.1380 -1.3780 4.1370 O.3 6 G9 -0.5512 BACKBONE -170 C2' -11.0420 0.6810 2.7770 C.3 6 G9 0.2000 -171 O2' -12.4020 0.9110 3.1680 O.3 6 G9 -0.6800 -172 HO2' -12.7020 0.0540 3.4910 H 6 G9 0.4000 -173 C1' -10.1850 1.9610 2.9340 C.3 6 G9 0.4556 -174 N9 -9.0530 2.1580 1.9650 N.pl3 6 G9 0.0476 -175 C8 -7.7100 2.2570 2.2150 C.2 6 G9 0.0365 -176 N7 -6.9620 2.4510 1.1560 N.2 6 G9 -0.5653 -177 C5 -7.8540 2.4930 0.1150 C.2 6 G9 0.1412 -178 C6 -7.6040 2.6750 -1.2550 C.2 6 G9 0.7160 -179 O6 -6.4970 2.8470 -1.7760 O.2 6 G9 -0.5700 -180 N1 -8.7990 2.6550 -2.0080 N.am 6 G9 -0.4900 -181 C2 -10.0870 2.4830 -1.5010 C.2 6 G9 0.5600 -182 N2 -11.0530 2.5030 -2.4450 N.pl3 6 G9 -0.8500 -183 N3 -10.2950 2.3070 -0.1800 N.2 6 G9 -0.5760 -184 C4 -9.1640 2.3200 0.5730 C.2 6 G9 -0.0256 -185 H5' -8.8730 -0.9270 6.0390 H 6 G9 0.0800 -186 H5'' -7.8290 -0.0700 4.8410 H 6 G9 0.0800 -187 H4' -10.7240 0.7330 5.6070 H 6 G9 0.0800 -188 H3' -9.4030 -0.6550 3.1720 H 6 G9 0.0800 -189 H2' -11.0290 0.3250 1.7310 H 6 G9 0.0800 -190 H1' -10.8510 2.8440 2.8420 H 6 G9 0.0800 -191 H8 -7.3590 2.1690 3.2410 H 6 G9 0.1500 -192 H1 -8.6870 2.7750 -3.0060 H 6 G9 0.3700 -193 H21 -10.8330 2.6320 -3.4100 H 6 G9 0.4000 -194 H22 -11.9990 2.3840 -2.1510 H 6 G9 0.4000 -195 P -10.9130 -2.8770 3.6620 P.3 7 G10 1.4424 BACKBONE -196 OP1 -11.8990 -3.7210 4.3800 O.co2 7 G10 -0.9500 BACKBONE -197 OP2 -9.4800 -3.2280 3.7980 O.co2 7 G10 -0.9500 BACKBONE -198 O5' -11.2750 -2.8160 2.1160 O.3 7 G10 -0.5512 BACKBONE -199 C5' -12.6350 -2.6790 1.6940 C.3 7 G10 0.1200 BACKBONE -200 C4' -12.7620 -2.2380 0.2220 C.3 7 G10 0.2000 BACKBONE -201 O4' -11.9690 -1.0330 -0.0360 O.3 7 G10 -0.5600 -202 C3' -12.2420 -3.2360 -0.8140 C.3 7 G10 0.2000 BACKBONE -203 O3' -13.1540 -4.3180 -1.0550 O.3 7 G10 -0.5512 BACKBONE -204 C2' -12.0250 -2.3350 -2.0390 C.3 7 G10 0.2000 -205 O2' -13.2320 -2.0570 -2.7530 O.3 7 G10 -0.6800 -206 HO2' -13.6330 -2.9230 -2.8770 H 7 G10 0.4000 -207 C1' -11.4630 -1.0570 -1.3780 C.3 7 G10 0.4556 -208 N9 -9.9750 -0.9200 -1.4140 N.pl3 7 G10 0.0476 -209 C8 -9.0740 -0.7800 -0.3970 C.2 7 G10 0.0365 -210 N7 -7.8280 -0.6500 -0.7890 N.2 7 G10 -0.5653 -211 C5 -7.8910 -0.7040 -2.1600 C.2 7 G10 0.1412 -212 C6 -6.8520 -0.6240 -3.1020 C.2 7 G10 0.7160 -213 O6 -5.6550 -0.4720 -2.8450 O.2 7 G10 -0.5700 -214 N1 -7.3420 -0.7290 -4.4330 N.am 7 G10 -0.4900 -215 C2 -8.6740 -0.8840 -4.8030 C.2 7 G10 0.5600 -216 N2 -8.8570 -0.9480 -6.1390 N.pl3 7 G10 -0.8500 -217 N3 -9.6400 -0.9560 -3.8700 N.2 7 G10 -0.5760 -218 C4 -9.2040 -0.8650 -2.5870 C.2 7 G10 -0.0256 -219 H5' -13.1650 -1.9220 2.3180 H 7 G10 0.0800 -220 H5'' -13.1630 -3.6510 1.8260 H 7 G10 0.0800 -221 H4' -13.8260 -1.9880 0.0090 H 7 G10 0.0800 -222 H3' -11.2450 -3.6140 -0.4730 H 7 G10 0.0800 -223 H2' -11.2990 -2.7930 -2.7420 H 7 G10 0.0800 -224 H1' -11.8420 -0.1440 -1.8650 H 7 G10 0.0800 -225 H8 -9.4330 -0.7840 0.6310 H 7 G10 0.1500 -226 H1 -6.6750 -0.6750 -5.1840 H 7 G10 0.3700 -227 H21 -8.0760 -0.8890 -6.7590 H 7 G10 0.4000 -228 H22 -9.7830 -1.0650 -6.4900 H 7 G10 0.4000 -229 P -12.6150 -5.7630 -1.4520 P.3 8 G11 1.4424 BACKBONE -230 OP1 -13.7740 -6.6660 -1.6120 O.co2 8 G11 -0.9500 BACKBONE -231 OP2 -11.5520 -6.1730 -0.5030 O.co2 8 G11 -0.9500 BACKBONE -232 O5' -12.0030 -5.4700 -2.8900 O.3 8 G11 -0.5512 BACKBONE -233 C5' -11.0920 -6.3800 -3.4960 C.3 8 G11 0.1200 BACKBONE -234 C4' -10.9400 -6.1060 -5.0100 C.3 8 G11 0.2000 BACKBONE -235 O4' -10.4350 -4.7390 -5.2620 O.3 8 G11 -0.5600 -236 C3' -9.9230 -7.0540 -5.6770 C.3 8 G11 0.2000 BACKBONE -237 O3' -10.5690 -8.1790 -6.2980 O.3 8 G11 -0.5512 BACKBONE -238 C2' -9.1740 -6.1560 -6.6770 C.3 8 G11 0.2000 -239 O2' -9.8340 -6.0740 -7.9430 O.3 8 G11 -0.6800 -240 HO2' -10.5050 -6.7640 -7.9010 H 8 G11 0.4000 -241 C1' -9.1910 -4.7790 -5.9740 C.3 8 G11 0.4556 -242 N9 -8.0700 -4.4240 -5.0530 N.pl3 8 G11 0.0476 -243 C8 -8.1100 -4.0280 -3.7380 C.2 8 G11 0.0365 -244 N7 -6.9320 -3.7570 -3.2250 N.2 8 G11 -0.5653 -245 C5 -6.0470 -3.9610 -4.2540 C.2 8 G11 0.1412 -246 C6 -4.6490 -3.8210 -4.2570 C.2 8 G11 0.7160 -247 O6 -3.9550 -3.4690 -3.2990 O.2 8 G11 -0.5700 -248 N1 -4.0990 -4.1390 -5.5210 N.am 8 G11 -0.4900 -249 C2 -4.8070 -4.5400 -6.6510 C.2 8 G11 0.5600 -250 N2 -4.0090 -4.7740 -7.7160 N.pl3 8 G11 -0.8500 -251 N3 -6.1480 -4.6600 -6.6140 N.2 8 G11 -0.5760 -252 C4 -6.7100 -4.3700 -5.4080 C.2 8 G11 -0.0256 -253 H5' -11.4470 -7.4310 -3.3660 H 8 G11 0.0800 -254 H5'' -10.1010 -6.2860 -3.0010 H 8 G11 0.0800 -255 H4' -11.9290 -6.1780 -5.5120 H 8 G11 0.0800 -256 H3' -9.1690 -7.3860 -4.9210 H 8 G11 0.0800 -257 H2' -8.1390 -6.5060 -6.8350 H 8 G11 0.0800 -258 H1' -9.1330 -3.9810 -6.7420 H 8 G11 0.0800 -259 H8 -9.0750 -3.9560 -3.2180 H 8 G11 0.1500 -260 H1 -3.0960 -4.0660 -5.6110 H 8 G11 0.3700 -261 H21 -3.0190 -4.6560 -7.6460 H 8 G11 0.4000 -262 H22 -4.4310 -5.0670 -8.5700 H 8 G11 0.4000 -263 P -10.2260 -9.6980 -5.9490 P.3 9 C12 1.4424 BACKBONE -264 OP1 -11.1410 -10.5630 -6.7310 O.co2 9 C12 -0.9500 BACKBONE -265 OP2 -10.2150 -9.8680 -4.4790 O.co2 9 C12 -0.9500 BACKBONE -266 O5' -8.7340 -9.8710 -6.4630 O.3 9 C12 -0.5512 BACKBONE -267 C5' -8.4070 -9.8080 -7.8510 C.3 9 C12 0.1200 BACKBONE -268 C4' -6.9270 -9.4430 -8.0880 C.3 9 C12 0.2000 BACKBONE -269 O4' -6.5640 -8.2330 -7.3530 O.3 9 C12 -0.5600 -270 C3' -5.9040 -10.4620 -7.5930 C.3 9 C12 0.2000 BACKBONE -271 O3' -5.7810 -11.5960 -8.4620 O.3 9 C12 -0.5512 BACKBONE -272 C2' -4.6160 -9.6200 -7.5140 C.3 9 C12 0.2000 -273 O2' -3.9600 -9.5180 -8.7850 O.3 9 C12 -0.6800 -274 HO2' -4.1900 -10.3440 -9.2280 H 9 C12 0.4000 -275 C1' -5.1560 -8.2280 -7.0660 C.3 9 C12 0.5001 -276 N1 -4.8210 -7.7300 -5.6670 N.am 9 C12 -0.4691 -277 C2 -3.4290 -7.5470 -5.2930 C.2 9 C12 0.8410 -278 O2 -2.4810 -7.8070 -6.0610 O.2 9 C12 -0.5700 -279 N3 -3.1480 -7.0520 -4.0400 N.2 9 C12 -0.6610 -280 C4 -4.1170 -6.7370 -3.1580 C.2 9 C12 0.4856 -281 N4 -3.7940 -6.2580 -1.9270 N.pl3 9 C12 -0.8500 -282 C5 -5.5010 -6.8950 -3.5230 C.2 9 C12 -0.1356 -283 C6 -5.8010 -7.3760 -4.7390 C.2 9 C12 -0.0410 -284 H5' -9.0290 -9.0420 -8.3700 H 9 C12 0.0800 -285 H5'' -8.6180 -10.7940 -8.3230 H 9 C12 0.0800 -286 H4' -6.7730 -9.2380 -9.1730 H 9 C12 0.0800 -287 H3' -6.1770 -10.7640 -6.5530 H 9 C12 0.0800 -288 H2' -3.9070 -10.0430 -6.7790 H 9 C12 0.0800 -289 H1' -4.7920 -7.4390 -7.7370 H 9 C12 0.0800 -290 H42 -2.8200 -6.1540 -1.6900 H 9 C12 0.4000 -291 H41 -4.5120 -6.0240 -1.2730 H 9 C12 0.4000 -292 H5 -6.2810 -6.6400 -2.8090 H 9 C12 0.1500 -293 H6 -6.8400 -7.5060 -5.0370 H 9 C12 0.1500 -294 P -6.1230 -13.0860 -8.0160 P.3 10 G13 1.4424 BACKBONE -295 OP1 -5.8200 -13.9670 -9.1660 O.co2 10 G13 -0.9500 BACKBONE -296 OP2 -7.5060 -13.1450 -7.4860 O.co2 10 G13 -0.9500 BACKBONE -297 O5' -5.0540 -13.3690 -6.8670 O.3 10 G13 -0.5512 BACKBONE -298 C5' -5.3240 -13.2710 -5.4710 C.3 10 G13 0.1200 BACKBONE -299 C4' -4.0550 -12.8510 -4.6960 C.3 10 G13 0.2000 BACKBONE -300 O4' -3.9130 -11.3870 -4.6370 O.3 10 G13 -0.5600 -301 C3' -4.0620 -13.2140 -3.2140 C.3 10 G13 0.2000 BACKBONE -302 O3' -3.9040 -14.6130 -2.9290 O.3 10 G13 -0.5512 BACKBONE -303 C2' -2.9130 -12.3410 -2.6800 C.3 10 G13 0.2000 -304 O2' -1.6030 -12.8040 -3.0250 O.3 10 G13 -0.6800 -305 HO2' -1.1696 -13.0194 -2.1923 H 10 G13 0.4000 -306 C1' -3.2570 -11.0050 -3.3980 C.3 10 G13 0.4556 -307 N9 -4.1570 -10.1720 -2.5270 N.pl3 10 G13 0.0476 -308 C8 -5.4870 -9.8890 -2.6680 C.2 10 G13 0.0365 -309 N7 -6.0000 -9.1710 -1.6920 N.2 10 G13 -0.5653 -310 C5 -4.9530 -8.9610 -0.8230 C.2 10 G13 0.1412 -311 C6 -4.9330 -8.2470 0.4020 C.2 10 G13 0.7160 -312 O6 -5.8830 -7.6500 0.9200 O.2 10 G13 -0.5700 -313 N1 -3.6400 -8.2750 0.9870 N.am 10 G13 -0.4900 -314 C2 -2.5130 -8.9110 0.4690 C.2 10 G13 0.5600 -315 N2 -1.4240 -8.7770 1.2470 N.pl3 10 G13 -0.8500 -316 N3 -2.5630 -9.5760 -0.7040 N.2 10 G13 -0.5760 -317 C4 -3.7890 -9.5730 -1.3000 C.2 10 G13 -0.0256 -318 H5' -5.6410 -14.2790 -5.1190 H 10 G13 0.0800 -319 H5'' -6.1570 -12.5670 -5.2490 H 10 G13 0.0800 -320 H4' -3.1530 -13.2750 -5.1920 H 10 G13 0.0800 -321 H3' -5.0180 -12.8110 -2.7790 H 10 G13 0.0800 -322 H2' -2.9720 -12.2440 -1.5750 H 10 G13 0.0800 -323 H1' -2.3400 -10.4350 -3.6490 H 10 G13 0.0800 -324 H8 -6.0050 -10.2500 -3.5640 H 10 G13 0.1500 -325 H1 -3.5270 -7.7920 1.8610 H 10 G13 0.3700 -326 H22 -1.4710 -8.2530 2.0980 H 10 G13 0.4000 -327 H21 -0.5700 -9.1960 0.9310 H 10 G13 0.4000 -328 P -4.9120 -15.3080 -1.9030 P.3 11 A14 1.4424 BACKBONE -329 OP1 -4.5620 -16.7410 -1.8090 O.co2 11 A14 -0.9500 BACKBONE -330 OP2 -6.3080 -14.9710 -2.2660 O.co2 11 A14 -0.9500 BACKBONE -331 O5' -4.5140 -14.5950 -0.5340 O.3 11 A14 -0.5512 BACKBONE -332 C5' -5.2560 -14.8430 0.6650 C.3 11 A14 0.1200 BACKBONE -333 C4' -4.3510 -15.0640 1.9020 C.3 11 A14 0.2000 BACKBONE -334 O4' -3.3810 -16.1370 1.6530 O.3 11 A14 -0.5600 -335 C3' -3.5070 -13.8550 2.3290 C.3 11 A14 0.2000 BACKBONE -336 O3' -4.2370 -12.9810 3.2060 O.3 11 A14 -0.5512 BACKBONE -337 C2' -2.2850 -14.5010 3.0020 C.3 11 A14 0.2000 -338 O2' -2.5200 -14.8280 4.3740 O.3 11 A14 -0.6800 -339 HO2' -3.2000 -14.2060 4.6520 H 11 A14 0.4000 -340 C1' -2.0860 -15.7890 2.1700 C.3 11 A14 0.4556 -341 N9 -1.0860 -15.7130 1.0460 N.pl3 11 A14 0.0476 -342 C8 -1.2910 -15.8190 -0.3090 C.2 11 A14 0.0365 -343 N7 -0.2060 -15.7330 -1.0430 N.2 11 A14 -0.5653 -344 C5 0.8030 -15.5490 -0.1290 C.ar 11 A14 0.2272 -345 C6 2.1940 -15.3900 -0.3280 C.ar 11 A14 0.4100 -346 N6 2.7170 -15.4010 -1.5850 N.pl3 11 A14 -0.9000 -347 N1 2.9420 -15.2320 0.8040 N.ar 11 A14 -0.6200 -348 C2 2.3450 -15.2380 1.9970 C.ar 11 A14 0.4700 -349 N3 1.0540 -15.3850 2.2970 N.ar 11 A14 -0.5670 -350 C4 0.3130 -15.5360 1.1700 C.ar 11 A14 0.1054 -351 H5' -5.9070 -15.7430 0.5670 H 11 A14 0.0800 -352 H5'' -5.9220 -13.9720 0.8560 H 11 A14 0.0800 -353 H4' -4.9820 -15.4020 2.7540 H 11 A14 0.0800 -354 H3' -3.1500 -13.3230 1.4120 H 11 A14 0.0800 -355 H2' -1.3970 -13.8430 2.9440 H 11 A14 0.0800 -356 H1' -1.7860 -16.6190 2.8470 H 11 A14 0.0800 -357 H8 -2.3040 -15.9700 -0.6800 H 11 A14 0.1500 -358 H62 3.7000 -15.2840 -1.7090 H 11 A14 0.4000 -359 H61 2.1030 -15.5110 -2.3640 H 11 A14 0.4000 -360 H2 3.0080 -15.1070 2.8540 H 11 A14 0.1500 -361 P -4.3400 -11.4090 2.9710 P.3 12 G15 1.4424 BACKBONE -362 OP1 -5.3320 -10.8550 3.9220 O.co2 12 G15 -0.9500 BACKBONE -363 OP2 -4.5840 -11.1630 1.5340 O.co2 12 G15 -0.9500 BACKBONE -364 O5' -2.8680 -10.9140 3.3730 O.3 12 G15 -0.5512 BACKBONE -365 C5' -2.4710 -10.9060 4.7560 C.3 12 G15 0.1200 BACKBONE -366 C4' -0.9360 -10.8550 4.9960 C.3 12 G15 0.2000 BACKBONE -367 O4' -0.2560 -11.9730 4.3330 O.3 12 G15 -0.5600 -368 C3' -0.2290 -9.6100 4.4550 C.3 12 G15 0.2000 BACKBONE -369 O3' -0.3210 -8.4820 5.3450 O.3 12 G15 -0.5512 BACKBONE -370 C2' 1.2100 -10.0830 4.2110 C.3 12 G15 0.2000 -371 O2' 2.0040 -10.0490 5.4000 O.3 12 G15 -0.6800 -372 HO2' 1.8070 -9.1880 5.7830 H 12 G15 0.4000 -373 C1' 0.9780 -11.5360 3.7290 C.3 12 G15 0.4556 -374 N9 0.8960 -11.7420 2.2390 N.pl3 12 G15 0.0476 -375 C8 -0.2140 -11.8830 1.4510 C.2 12 G15 0.0365 -376 N7 0.0270 -12.0720 0.1780 N.2 12 G15 -0.5653 -377 C5 1.3930 -12.0540 0.0850 C.2 12 G15 0.1412 -378 C6 2.1960 -12.2070 -1.0570 C.2 12 G15 0.7160 -379 O6 1.7880 -12.3890 -2.2090 O.2 12 G15 -0.5700 -380 N1 3.5740 -12.1300 -0.7360 N.am 12 G15 -0.4900 -381 C2 4.1080 -11.9310 0.5390 C.2 12 G15 0.5600 -382 N2 5.4620 -11.9020 0.5500 N.pl3 12 G15 -0.8500 -383 N3 3.3070 -11.7880 1.6190 N.2 12 G15 -0.5760 -384 C4 1.9770 -11.8550 1.3410 C.2 12 G15 -0.0256 -385 H5' -2.8490 -11.8170 5.2760 H 12 G15 0.0800 -386 H5'' -2.9320 -10.0250 5.2550 H 12 G15 0.0800 -387 H4' -0.7340 -10.9590 6.0860 H 12 G15 0.0800 -388 H3' -0.6710 -9.3930 3.4590 H 12 G15 0.0800 -389 H2' 1.7030 -9.4770 3.4260 H 12 G15 0.0800 -390 H1' 1.7940 -12.1790 4.1230 H 12 G15 0.0800 -391 H8 -1.1950 -11.8330 1.9120 H 12 G15 0.1500 -392 H1 4.2040 -12.2300 -1.5140 H 12 G15 0.3700 -393 H21 5.9840 -12.0140 -0.2920 H 12 G15 0.4000 -394 H22 5.9150 -11.7600 1.4280 H 12 G15 0.4000 -395 P -0.6820 -7.0580 4.7320 P.3 13 A16 1.4424 BACKBONE -396 OP1 -2.0780 -7.0870 4.2490 O.co2 13 A16 -0.9500 BACKBONE -397 OP2 0.3340 -6.6780 3.7180 O.co2 13 A16 -0.9500 BACKBONE -398 O5' -0.6360 -6.0690 5.9690 O.3 13 A16 -0.5512 BACKBONE -399 C5' 0.5340 -5.6470 6.6580 C.3 13 A16 0.1200 BACKBONE -400 C4' 1.3660 -4.5750 5.9000 C.3 13 A16 0.2000 BACKBONE -401 O4' 0.5050 -3.4970 5.3980 O.3 13 A16 -0.5600 -402 C3' 2.4170 -3.8710 6.7780 C.3 13 A16 0.2000 BACKBONE -403 O3' 3.5880 -3.6100 5.9930 O.3 13 A16 -0.5512 BACKBONE -404 C2' 1.6900 -2.5790 7.2010 C.3 13 A16 0.2000 -405 O2' 2.5770 -1.5420 7.6130 O.3 13 A16 -0.6800 -406 HO2' 3.3780 -1.6900 7.0930 H 13 A16 0.4000 -407 C1' 0.9350 -2.2400 5.9020 C.3 13 A16 0.4556 -408 N9 -0.2890 -1.3870 5.9440 N.pl3 13 A16 0.0476 -409 C8 -1.3470 -1.3670 6.8180 C.2 13 A16 0.0365 -410 N7 -2.2880 -0.5010 6.5110 N.2 13 A16 -0.5653 -411 C5 -1.8360 0.0910 5.3570 C.ar 13 A16 0.2272 -412 C6 -2.4070 1.1000 4.5490 C.ar 13 A16 0.4100 -413 N6 -3.5970 1.6640 4.8510 N.pl3 13 A16 -0.9000 -414 N1 -1.6900 1.4630 3.4500 N.ar 13 A16 -0.6200 -415 C2 -0.5320 0.8710 3.1970 C.ar 13 A16 0.4700 -416 N3 0.0970 -0.0740 3.8780 N.ar 13 A16 -0.5670 -417 C4 -0.6170 -0.4360 4.9720 C.ar 13 A16 0.1054 -418 H5' 1.1860 -6.5200 6.8830 H 13 A16 0.0800 -419 H5'' 0.2060 -5.2250 7.6330 H 13 A16 0.0800 -420 H4' 1.8360 -5.0530 5.0170 H 13 A16 0.0800 -421 H3' 2.6600 -4.4640 7.6890 H 13 A16 0.0800 -422 H2' 0.9690 -2.7960 8.0190 H 13 A16 0.0800 -423 H1' 1.6550 -1.8360 5.1530 H 13 A16 0.0800 -424 H8 -1.3510 -2.0430 7.6750 H 13 A16 0.1500 -425 H62 -3.9600 2.3780 4.2560 H 13 A16 0.4000 -426 H61 -4.1080 1.3740 5.6710 H 13 A16 0.4000 -427 H2 -0.0020 1.2180 2.3210 H 13 A16 0.1500 -428 P 5.0190 -4.2450 6.2630 P.3 14 A17 1.4424 BACKBONE -429 OP1 4.9550 -5.2830 7.3200 O.co2 14 A17 -0.9500 BACKBONE -430 OP2 5.9470 -3.1090 6.4710 O.co2 14 A17 -0.9500 BACKBONE -431 O5' 5.3700 -4.9270 4.8730 O.3 14 A17 -0.5512 BACKBONE -432 C5' 4.5720 -5.9680 4.3140 C.3 14 A17 0.1200 BACKBONE -433 C4' 5.2750 -6.6710 3.1390 C.3 14 A17 0.2000 BACKBONE -434 O4' 4.4220 -7.7540 2.6600 O.3 14 A17 -0.5600 -435 C3' 5.4810 -5.8220 1.8780 C.3 14 A17 0.2000 BACKBONE -436 O3' 6.6270 -4.9630 1.9800 O.3 14 A17 -0.5512 BACKBONE -437 C2' 5.6080 -6.8870 0.7750 C.3 14 A17 0.2000 -438 O2' 6.9580 -7.3140 0.5850 O.3 14 A17 -0.6800 -439 HO2' 7.4640 -6.5180 0.7850 H 14 A17 0.4000 -440 C1' 4.7200 -8.0490 1.2870 C.3 14 A17 0.4556 -441 N9 3.4460 -8.3050 0.5340 N.pl3 14 A17 0.0476 -442 C8 2.1400 -8.2020 0.9580 C.2 14 A17 0.0365 -443 N7 1.2500 -8.5160 0.0540 N.2 14 A17 -0.5653 -444 C5 1.9820 -8.8610 -1.0480 C.ar 14 A17 0.2272 -445 C6 1.5560 -9.2860 -2.3220 C.ar 14 A17 0.4100 -446 N6 0.2360 -9.4090 -2.6180 N.pl3 14 A17 -0.9000 -447 N1 2.5500 -9.5550 -3.2210 N.ar 14 A17 -0.6200 -448 C2 3.8230 -9.4100 -2.8660 C.ar 14 A17 0.4700 -449 N3 4.3310 -9.0260 -1.6940 N.ar 14 A17 -0.5670 -450 C4 3.3400 -8.7520 -0.8040 C.ar 14 A17 0.1054 -451 H5' 3.6060 -5.5460 3.9560 H 14 A17 0.0800 -452 H5'' 4.3470 -6.7350 5.0920 H 14 A17 0.0800 -453 H4' 6.2340 -7.1180 3.4810 H 14 A17 0.0800 -454 H3' 4.5470 -5.2390 1.6890 H 14 A17 0.0800 -455 H2' 5.2340 -6.5110 -0.1890 H 14 A17 0.0800 -456 H1' 5.3100 -8.9890 1.2580 H 14 A17 0.0800 -457 H8 1.8960 -7.8760 1.9710 H 14 A17 0.1500 -458 H62 -0.0100 -9.7280 -3.5300 H 14 A17 0.4000 -459 H61 -0.4730 -9.2170 -1.9360 H 14 A17 0.4000 -460 H2 4.5560 -9.6490 -3.6390 H 14 A17 0.1500 -461 P 6.6510 -3.4540 1.4950 P.3 15 G18 1.4424 BACKBONE -462 OP1 7.7620 -2.7480 2.1730 O.co2 15 G18 -0.9500 BACKBONE -463 OP2 5.3140 -2.8550 1.7010 O.co2 15 G18 -0.9500 BACKBONE -464 O5' 6.9830 -3.5860 -0.0570 O.3 15 G18 -0.5512 BACKBONE -465 C5' 6.1940 -3.0410 -1.1170 C.3 15 G18 0.1200 BACKBONE -466 C4' 6.3260 -3.8930 -2.4030 C.3 15 G18 0.2000 BACKBONE -467 O4' 5.8600 -5.2570 -2.1310 O.3 15 G18 -0.5600 -468 C3' 5.4680 -3.4240 -3.6020 C.3 15 G18 0.2000 BACKBONE -469 O3' 6.1590 -2.5360 -4.4910 O.3 15 G18 -0.5512 BACKBONE -470 C2' 5.0730 -4.7390 -4.2990 C.3 15 G18 0.2000 -471 O2' 6.0850 -5.2330 -5.1810 O.3 15 G18 -0.6800 -472 HO2' 6.4870 -4.4380 -5.5480 H 15 G18 0.4000 -473 C1' 4.8830 -5.6700 -3.0870 C.3 15 G18 0.4556 -474 N9 3.5110 -5.6410 -2.4730 N.pl3 15 G18 0.0476 -475 C8 3.1280 -5.2760 -1.2130 C.2 15 G18 0.0365 -476 N7 1.8460 -5.3710 -0.9770 N.2 15 G18 -0.5653 -477 C5 1.3160 -5.8320 -2.1470 C.2 15 G18 0.1412 -478 C6 -0.0230 -6.1180 -2.4410 C.2 15 G18 0.7160 -479 O6 -0.9680 -5.9790 -1.6540 O.2 15 G18 -0.5700 -480 N1 -0.1690 -6.5730 -3.7730 N.am 15 G18 -0.4900 -481 C2 0.8700 -6.7360 -4.6980 C.2 15 G18 0.5600 -482 N2 0.4370 -7.1900 -5.8890 N.pl3 15 G18 -0.8500 -483 N3 2.1510 -6.4540 -4.3810 N.2 15 G18 -0.5760 -484 C4 2.3130 -6.0140 -3.1090 C.2 15 G18 -0.0256 -485 H5' 6.5470 -2.0090 -1.3350 H 15 G18 0.0800 -486 H5'' 5.1210 -2.9800 -0.8290 H 15 G18 0.0800 -487 H4' 7.3940 -3.9720 -2.6990 H 15 G18 0.0800 -488 H3' 4.5310 -2.9580 -3.2090 H 15 G18 0.0800 -489 H2' 4.1330 -4.6160 -4.8750 H 15 G18 0.0800 -490 H1' 5.1340 -6.7270 -3.3310 H 15 G18 0.0800 -491 H8 3.8780 -4.9360 -0.5010 H 15 G18 0.1500 -492 H1 -1.1160 -6.7940 -4.0540 H 15 G18 0.3700 -493 H22 -0.5400 -7.3670 -6.0190 H 15 G18 0.4000 -494 H21 1.0970 -7.3450 -6.6180 H 15 G18 0.4000 -495 P 5.4620 -1.2520 -5.1310 P.3 16 U19 1.4424 BACKBONE -496 OP1 6.4740 -0.4990 -5.9080 O.co2 16 U19 -0.9500 BACKBONE -497 OP2 4.7490 -0.5020 -4.0720 O.co2 16 U19 -0.9500 BACKBONE -498 O5' 4.3610 -1.8300 -6.1040 O.3 16 U19 -0.5512 BACKBONE -499 C5' 4.5800 -2.4430 -7.3680 C.3 16 U19 0.1200 BACKBONE -500 C4' 3.2640 -3.0150 -7.9670 C.3 16 U19 0.2000 BACKBONE -501 O4' 2.6190 -3.9140 -6.9980 O.3 16 U19 -0.5600 -502 C3' 2.2040 -1.9540 -8.3200 C.3 16 U19 0.2000 BACKBONE -503 O3' 2.3440 -1.4800 -9.6700 O.3 16 U19 -0.5512 BACKBONE -504 C2' 0.8620 -2.6450 -8.0150 C.3 16 U19 0.2000 -505 O2' 0.2070 -3.2210 -9.1450 O.3 16 U19 -0.6800 -506 HO2' -0.5372 -2.6322 -9.3256 H 16 U19 0.4000 -507 C1' 1.1950 -3.7350 -6.9800 C.3 16 U19 0.5001 -508 N1 0.6830 -3.4280 -5.5910 N.am 16 U19 -0.4691 -509 C2 -0.6520 -3.8410 -5.2590 C.2 16 U19 0.6900 -510 O2 -1.4130 -4.4500 -6.0180 O.2 16 U19 -0.5700 -511 N3 -1.0610 -3.5000 -3.9520 N.am 16 U19 -0.4900 -512 C4 -0.3000 -2.8190 -2.9810 C.2 16 U19 0.6156 -513 O4 -0.7670 -2.5810 -1.8690 O.2 16 U19 -0.5700 -514 C5 1.0270 -2.4360 -3.4040 C.2 16 U19 -0.1356 -515 C6 1.4470 -2.7400 -4.6450 C.2 16 U19 -0.0410 -516 H5' 5.3060 -3.2780 -7.2550 H 16 U19 0.0800 -517 H5'' 5.0100 -1.7010 -8.0780 H 16 U19 0.0800 -518 H4' 3.5000 -3.6230 -8.8660 H 16 U19 0.0800 -519 H3' 2.3050 -1.1020 -7.6050 H 16 U19 0.0800 -520 H2' 0.1800 -1.8970 -7.5710 H 16 U19 0.0800 -521 H1' 0.7690 -4.7030 -7.3220 H 16 U19 0.0800 -522 H3 -1.9920 -3.7740 -3.6630 H 16 U19 0.3700 -523 H5 1.6750 -1.9020 -2.7110 H 16 U19 0.1500 -524 H6 2.4390 -2.4490 -4.9600 H 16 U19 0.1500 -525 P 1.6890 -0.1310 -10.2110 P.3 17 U20 1.4424 BACKBONE -526 OP1 2.2530 0.1580 -11.5460 O.co2 17 U20 -0.9500 BACKBONE -527 OP2 1.8100 0.9250 -9.1750 O.co2 17 U20 -0.9500 BACKBONE -528 O5' 0.1640 -0.5580 -10.3990 O.3 17 U20 -0.5512 BACKBONE -529 C5' -0.8820 0.4060 -10.2810 C.3 17 U20 0.1200 BACKBONE -530 C4' -2.2850 -0.2020 -10.5450 C.3 17 U20 0.2000 BACKBONE -531 O4' -2.5240 -1.4030 -9.7240 O.3 17 U20 -0.5600 -532 C3' -3.4230 0.7580 -10.1580 C.3 17 U20 0.2000 BACKBONE -533 O3' -3.7820 1.6350 -11.2360 O.3 17 U20 -0.5512 BACKBONE -534 C2' -4.5530 -0.1700 -9.6940 C.3 17 U20 0.2000 -535 O2' -5.3050 -0.7160 -10.7800 O.3 17 U20 -0.6800 -536 HO2' -5.3990 0.0180 -11.3970 H 17 U20 0.4000 -537 C1' -3.7390 -1.2680 -8.9630 C.3 17 U20 0.5001 -538 N1 -3.4320 -1.0330 -7.4940 N.am 17 U20 -0.4691 -539 C2 -4.5140 -1.1170 -6.5530 C.2 17 U20 0.6900 -540 O2 -5.6950 -1.3500 -6.8290 O.2 17 U20 -0.5700 -541 N3 -4.1340 -0.9040 -5.2160 N.am 17 U20 -0.4900 -542 C4 -2.8390 -0.6340 -4.7290 C.2 17 U20 0.6156 -543 O4 -2.6350 -0.4720 -3.5280 O.2 17 U20 -0.5700 -544 C5 -1.8140 -0.5680 -5.7370 C.2 17 U20 -0.1356 -545 C6 -2.1350 -0.7610 -7.0290 C.2 17 U20 -0.0410 -546 H5' -0.7200 1.2370 -11.0070 H 17 U20 0.0800 -547 H5'' -0.8630 0.8440 -9.2570 H 17 U20 0.0800 -548 H4' -2.3750 -0.5180 -11.6060 H 17 U20 0.0800 -549 H3' -3.1020 1.3370 -9.2550 H 17 U20 0.0800 -550 H2' -5.2490 0.3510 -9.0050 H 17 U20 0.0800 -551 H1' -4.2620 -2.2450 -9.0380 H 17 U20 0.0800 -552 H3 -4.8700 -0.9720 -4.5250 H 17 U20 0.3700 -553 H5 -0.7870 -0.3600 -5.4350 H 17 U20 0.1500 -554 H6 -1.3480 -0.7110 -7.7760 H 17 U20 0.1500 -555 P -4.1740 3.1590 -10.9920 P.3 18 U21 1.4424 BACKBONE -556 OP1 -3.8550 3.9250 -12.2130 O.co2 18 U21 -0.9500 BACKBONE -557 OP2 -3.5770 3.6390 -9.7180 O.co2 18 U21 -0.9500 BACKBONE -558 O5' -5.7570 3.0640 -10.8500 O.3 18 U21 -0.5512 BACKBONE -559 C5' -6.4930 4.0880 -10.1760 C.3 18 U21 0.1200 BACKBONE -560 C4' -7.8310 3.5670 -9.5840 C.3 18 U21 0.2000 BACKBONE -561 O4' -7.6560 2.2540 -8.9310 O.3 18 U21 -0.5600 -562 C3' -8.3790 4.4780 -8.4620 C.3 18 U21 0.2000 BACKBONE -563 O3' -9.0980 5.6330 -8.8960 O.3 18 U21 -0.5512 BACKBONE -564 C2' -9.0260 3.5050 -7.4500 C.3 18 U21 0.2000 -565 O2' -10.3360 3.0500 -7.7980 O.3 18 U21 -0.6800 -566 HO2' -10.6110 3.5630 -8.5730 H 18 U21 0.4000 -567 C1' -8.0290 2.3190 -7.5440 C.3 18 U21 0.5001 -568 N1 -6.8010 2.3610 -6.6460 N.am 18 U21 -0.4691 -569 C2 -6.9980 2.2650 -5.2290 C.2 18 U21 0.6900 -570 O2 -8.0930 2.1570 -4.6700 O.2 18 U21 -0.5700 -571 N3 -5.8070 2.2940 -4.4730 N.am 18 U21 -0.4900 -572 C4 -4.4910 2.4160 -4.9610 C.2 18 U21 0.6156 -573 O4 -3.5300 2.4410 -4.1930 O.2 18 U21 -0.5700 -574 C5 -4.3860 2.5050 -6.3960 C.2 18 U21 -0.1356 -575 C6 -5.4970 2.4750 -7.1510 C.2 18 U21 -0.0410 -576 H5' -6.7200 4.9150 -10.8850 H 18 U21 0.0800 -577 H5'' -5.8860 4.5180 -9.3430 H 18 U21 0.0800 -578 H4' -8.5790 3.4210 -10.3900 H 18 U21 0.0800 -579 H3' -7.4970 4.8890 -7.9090 H 18 U21 0.0800 -580 H2' -9.0540 3.9370 -6.4320 H 18 U21 0.0800 -581 H1' -8.5760 1.3780 -7.3300 H 18 U21 0.0800 -582 H3 -5.9260 2.2220 -3.4710 H 18 U21 0.3700 -583 H5 -3.4020 2.6010 -6.8560 H 18 U21 0.1500 -584 H6 -5.3910 2.5420 -8.2250 H 18 U21 0.1500 -585 P -10.5760 5.8400 -9.4170 P.3 19 A22 1.4424 BACKBONE -586 OP1 -11.0120 4.5950 -10.0900 O.co2 19 A22 -0.9500 BACKBONE -587 OP2 -10.6490 7.0940 -10.1990 O.co2 19 A22 -0.9500 BACKBONE -588 O5' -11.4220 5.9770 -8.0870 O.3 19 A22 -0.5512 BACKBONE -589 C5' -11.3030 7.0770 -7.1950 C.3 19 A22 0.1200 BACKBONE -590 C4' -11.9150 6.7170 -5.8260 C.3 19 A22 0.2000 BACKBONE -591 O4' -11.1950 5.5850 -5.2220 O.3 19 A22 -0.5600 -592 C3' -11.8040 7.8500 -4.7930 C.3 19 A22 0.2000 BACKBONE -593 O3' -12.9030 8.7690 -4.8930 O.3 19 A22 -0.5512 BACKBONE -594 C2' -11.7190 7.0960 -3.4560 C.3 19 A22 0.2000 -595 O2' -12.9970 6.7340 -2.9300 O.3 19 A22 -0.6800 -596 HO2' -13.4940 7.5590 -2.9270 H 19 A22 0.4000 -597 C1' -10.9210 5.8370 -3.8420 C.3 19 A22 0.4556 -598 N9 -9.4430 5.9100 -3.6430 N.pl3 19 A22 0.0476 -599 C8 -8.4380 6.0360 -4.5700 C.2 19 A22 0.0365 -600 N7 -7.2270 6.0650 -4.0660 N.2 19 A22 -0.5653 -601 C5 -7.4320 5.9590 -2.7080 C.ar 19 A22 0.2272 -602 C6 -6.5080 5.9360 -1.6430 C.ar 19 A22 0.4100 -603 N6 -5.1630 6.0230 -1.8690 N.pl3 19 A22 -0.9000 -604 N1 -7.0580 5.8100 -0.4020 N.ar 19 A22 -0.6200 -605 C2 -8.3810 5.7200 -0.2470 C.ar 19 A22 0.4700 -606 N3 -9.3280 5.7280 -1.1720 N.ar 19 A22 -0.5670 -607 C4 -8.7830 5.8570 -2.4080 C.ar 19 A22 0.1054 -608 H5' -11.8450 7.9530 -7.6170 H 19 A22 0.0800 -609 H5'' -10.2350 7.3610 -7.0550 H 19 A22 0.0800 -610 H4' -12.9740 6.4040 -5.9490 H 19 A22 0.0800 -611 H3' -10.8340 8.3850 -4.9440 H 19 A22 0.0800 -612 H2' -11.1870 7.6950 -2.6910 H 19 A22 0.0800 -613 H1' -11.3060 4.9890 -3.2440 H 19 A22 0.0800 -614 H8 -8.6930 6.0980 -5.6280 H 19 A22 0.1500 -615 H62 -4.5410 6.0140 -1.0850 H 19 A22 0.4000 -616 H61 -4.8360 6.1280 -2.8070 H 19 A22 0.4000 -617 H2 -8.7390 5.6230 0.7800 H 19 A22 0.1500 -618 P -12.8480 10.2340 -4.2750 P.3 20 G23 1.4424 BACKBONE -619 OP1 -14.0270 10.9880 -4.7540 O.co2 20 G23 -0.9500 BACKBONE -620 OP2 -11.5100 10.8260 -4.5270 O.co2 20 G23 -0.9500 BACKBONE -621 O5' -13.0430 9.9090 -2.7280 O.3 20 G23 -0.5512 BACKBONE -622 C5' -12.5030 10.7690 -1.7300 C.3 20 G23 0.1200 BACKBONE -623 C4' -12.5750 10.1280 -0.3260 C.3 20 G23 0.2000 BACKBONE -624 O4' -11.7930 8.8820 -0.2680 O.3 20 G23 -0.5600 -625 C3' -11.9670 11.0390 0.7520 C.3 20 G23 0.2000 BACKBONE -626 O3' -12.9700 11.8930 1.3230 O.3 20 G23 -0.5512 BACKBONE -627 C2' -11.3180 10.0690 1.7500 C.3 20 G23 0.2000 -628 O2' -12.2360 9.6200 2.7470 O.3 20 G23 -0.6800 -629 HO2' -12.7670 10.4020 2.9300 H 20 G23 0.4000 -630 C1' -10.8770 8.8970 0.8390 C.3 20 G23 0.4556 -631 N9 -9.4760 8.9380 0.3090 N.pl3 20 G23 0.0476 -632 C8 -9.0470 9.0300 -0.9880 C.2 20 G23 0.0365 -633 N7 -7.7450 9.0220 -1.1340 N.2 20 G23 -0.5653 -634 C5 -7.2560 8.9120 0.1430 C.2 20 G23 0.1412 -635 C6 -5.9200 8.8530 0.5720 C.2 20 G23 0.7160 -636 O6 -4.9250 8.8950 -0.1590 O.2 20 G23 -0.5700 -637 N1 -5.8300 8.7360 1.9790 N.am 20 G23 -0.4900 -638 C2 -6.9040 8.6800 2.8710 C.2 20 G23 0.5600 -639 N2 -6.5260 8.5740 4.1670 N.pl3 20 G23 -0.8500 -640 N3 -8.1770 8.7320 2.4240 N.2 20 G23 -0.5760 -641 C4 -8.2960 8.8490 1.0720 C.2 20 G23 -0.0256 -642 H5' -13.0790 11.7230 -1.7170 H 20 G23 0.0800 -643 H5'' -11.4380 11.0080 -1.9600 H 20 G23 0.0800 -644 H4' -13.6240 9.8620 -0.0730 H 20 G23 0.0800 -645 H3' -11.1350 11.6360 0.3010 H 20 G23 0.0800 -646 H2' -10.4510 10.5390 2.2570 H 20 G23 0.0800 -647 H1' -10.9680 7.9390 1.3980 H 20 G23 0.0800 -648 H8 -9.7850 9.0900 -1.7910 H 20 G23 0.1500 -649 H1 -4.8880 8.6950 2.3420 H 20 G23 0.3700 -650 H22 -5.5580 8.5410 4.4240 H 20 G23 0.4000 -651 H21 -7.2420 8.5280 4.8610 H 20 G23 0.4000 -652 P -12.7220 13.4190 1.6770 P.3 21 U24 1.4424 BACKBONE -653 OP1 -14.0340 14.0660 1.9050 O.co2 21 U24 -0.9500 BACKBONE -654 OP2 -11.8370 14.0260 0.6500 O.co2 21 U24 -0.9500 BACKBONE -655 O5' -11.9750 13.2820 3.0730 O.3 21 U24 -0.5512 BACKBONE -656 C5' -10.9280 14.1660 3.4720 C.3 21 U24 0.1200 BACKBONE -657 C4' -9.9670 13.4740 4.4630 C.3 21 U24 0.2000 BACKBONE -658 O4' -9.3400 12.3070 3.8350 O.3 21 U24 -0.5600 -659 C3' -8.7900 14.3560 4.8930 C.3 21 U24 0.2000 BACKBONE -660 O3' -9.1430 15.1990 6.0030 O.3 21 U24 -0.5512 BACKBONE -661 C2' -7.6810 13.3380 5.2050 C.3 21 U24 0.2000 -662 O2' -7.7640 12.8380 6.5420 O.3 21 U24 -0.6800 -663 HO2' -7.9720 13.6160 7.0720 H 21 U24 0.4000 -664 C1' -7.9510 12.2060 4.1730 C.3 21 U24 0.5001 -665 N1 -7.0840 12.1760 2.9190 N.am 21 U24 -0.4691 -666 C2 -5.6620 11.9970 3.0770 C.2 21 U24 0.6900 -667 O2 -5.0720 11.8800 4.1550 O.2 21 U24 -0.5700 -668 N3 -4.9380 11.9550 1.8680 N.am 21 U24 -0.4900 -669 C4 -5.4570 12.0630 0.5610 C.2 21 U24 0.6156 -670 O4 -4.7060 12.0170 -0.4160 O.2 21 U24 -0.5700 -671 C5 -6.8920 12.2330 0.4910 C.2 21 U24 -0.1356 -672 C6 -7.6230 12.2760 1.6230 C.2 21 U24 -0.0410 -673 H5' -11.3750 15.0560 3.9680 H 21 U24 0.0800 -674 H5'' -10.3430 14.5200 2.5920 H 21 U24 0.0800 -675 H4' -10.5290 13.1040 5.3490 H 21 U24 0.0800 -676 H3' -8.4490 14.9610 4.0150 H 21 U24 0.0800 -677 H2' -6.6810 13.7920 5.0590 H 21 U24 0.0800 -678 H1' -7.8620 11.2120 4.6670 H 21 U24 0.0800 -679 H3 -3.9380 11.8330 1.9590 H 21 U24 0.3700 -680 H5 -7.3590 12.3250 -0.4880 H 21 U24 0.1500 -681 H6 -8.7040 12.4030 1.5470 H 21 U24 0.1500 -682 P -8.5890 16.6770 6.1900 P.3 22 C25 1.4424 BACKBONE -683 OP1 -9.3790 17.3420 7.2510 O.co2 22 C25 -0.9500 BACKBONE -684 OP2 -8.5320 17.3430 4.8640 O.co2 22 C25 -0.9500 BACKBONE -685 O5' -7.1220 16.3910 6.7430 O.3 22 C25 -0.5512 BACKBONE -686 C5' -5.9930 17.1740 6.3550 C.3 22 C25 0.1200 BACKBONE -687 C4' -4.6630 16.3930 6.5010 C.3 22 C25 0.2000 BACKBONE -688 O4' -4.6140 15.2710 5.5620 O.3 22 C25 -0.5600 -689 C3' -3.4270 17.2220 6.1320 C.3 22 C25 0.2000 BACKBONE -690 O3' -2.9750 18.0270 7.2240 O.3 22 C25 -0.5512 BACKBONE -691 C2' -2.3950 16.1670 5.7140 C.3 22 C25 0.2000 -692 O2' -1.6630 15.6410 6.8230 O.3 22 C25 -0.6800 -693 HO2' -1.5780 16.3920 7.4210 H 22 C25 0.4000 -694 C1' -3.2750 15.0610 5.0700 C.3 22 C25 0.5001 -695 N1 -3.2480 14.9850 3.5530 N.am 22 C25 -0.4691 -696 C2 -2.0050 14.6340 2.8950 C.2 22 C25 0.8410 -697 O2 -0.9520 14.4110 3.5220 O.2 22 C25 -0.5700 -698 N3 -1.9920 14.5560 1.5210 N.2 22 C25 -0.6610 -699 C4 -3.0970 14.7890 0.7840 C.2 22 C25 0.4856 -700 N4 -3.0600 14.7140 -0.5700 N.pl3 22 C25 -0.8500 -701 C5 -4.3390 15.1350 1.4200 C.2 22 C25 -0.1356 -702 C6 -4.3740 15.2180 2.7580 C.2 22 C25 -0.0410 -703 H5' -5.9470 18.0730 7.0100 H 22 C25 0.0800 -704 H5'' -6.0870 17.5290 5.3030 H 22 C25 0.0800 -705 H4' -4.5720 15.9790 7.5280 H 22 C25 0.0800 -706 H3' -3.6510 17.8400 5.2280 H 22 C25 0.0800 -707 H2' -1.6730 16.5910 4.9870 H 22 C25 0.0800 -708 H1' -2.9630 14.0700 5.4680 H 22 C25 0.0800 -709 H42 -2.1930 14.4630 -1.0140 H 22 C25 0.4000 -710 H41 -3.8780 14.8790 -1.1170 H 22 C25 0.4000 -711 H5 -5.2260 15.3210 0.8120 H 22 C25 0.1500 -712 H6 -5.3040 15.4750 3.2640 H 22 C25 0.1500 -713 P -3.1130 19.6040 7.3060 P.3 23 C3_26 1.4424 BACKBONE -714 OP1 -3.5570 19.9580 8.6710 O.co2 23 C3_26 -0.9500 BACKBONE -715 OP2 -3.9310 20.1080 6.1770 O.co2 23 C3_26 -0.9500 BACKBONE -716 O5' -1.6330 20.1120 7.0820 O.3 23 C3_26 -0.5512 BACKBONE -717 C5' -0.5560 19.8590 7.9830 C.3 23 C3_26 0.1200 BACKBONE -718 C4' 0.7850 19.6440 7.2400 C.3 23 C3_26 0.2000 BACKBONE -719 O4' 0.7150 18.4570 6.3850 O.3 23 C3_26 -0.5600 -720 C3' 1.1790 20.7750 6.2880 C.3 23 C3_26 0.2000 BACKBONE -721 O3' 1.8400 21.8500 6.9610 O.3 23 C3_26 -0.6800 BACKBONE -722 HO3' 2.7297 21.8785 6.5951 H 23 C3_26 0.4000 -723 C2' 2.0400 20.0950 5.2220 C.3 23 C3_26 -0.1526 -724 O2' 3.4190 20.0230 5.5910 O.3 23 C3_26 -0.9274 -725 H2' 3.8884 19.5868 4.8762 H 23 C3_26 0.0000 -726 C1' 1.4180 18.6740 5.1480 C.3 23 C3_26 0.5001 -727 N1 0.4770 18.4350 3.9870 N.am 23 C3_26 -0.4691 -728 C2 0.9290 17.6410 2.8710 C.2 23 C3_26 0.8410 -729 O2 2.0710 17.1450 2.8200 O.2 23 C3_26 -0.5700 -730 N3 0.0580 17.4320 1.8260 N.2 23 C3_26 -0.6610 -731 C4 -1.1880 17.9530 1.8210 C.2 23 C3_26 0.4856 -732 N4 -2.0260 17.7450 0.7760 N.pl3 23 C3_26 -0.8500 -733 C5 -1.6480 18.7480 2.9230 C.2 23 C3_26 -0.1356 -734 C6 -0.8130 18.9610 3.9490 C.2 23 C3_26 -0.0410 -735 H5' -0.7540 18.9580 8.6100 H 23 C3_26 0.0800 -736 H5'' -0.4540 20.7260 8.6710 H 23 C3_26 0.0800 -737 H4' 1.5960 19.4550 7.9760 H 23 C3_26 0.0800 -738 H3' 0.2760 21.1890 5.7810 H 23 C3_26 0.0800 -739 H2' 1.9610 20.6250 4.2510 H 23 C3_26 0.0800 -740 H1' 2.2340 17.9200 5.1390 H 23 C3_26 0.0800 -741 H41 -1.6880 17.1880 0.0110 H 23 C3_26 0.4000 -742 H42 -2.9490 18.1270 0.7740 H 23 C3_26 0.4000 -743 H5 -2.6560 19.1640 2.9110 H 23 C3_26 0.1500 -744 H6 -1.1250 19.5550 4.8000 H 23 C3_26 0.1500 -@<TRIPOS>BOND - 1 1 2 1 - 2 1 3 1 BACKBONE - 3 3 4 1 BACKBONE - 4 3 23 1 - 5 3 24 1 - 6 4 5 1 - 7 4 6 1 BACKBONE - 8 4 25 1 - 9 5 11 1 - 10 6 7 1 BACKBONE - 11 6 8 1 - 12 6 26 1 - 13 7 33 1 BACKBONE|INTERRES - 14 8 9 1 - 15 8 11 1 - 16 8 27 1 - 17 9 10 1 - 18 11 12 1 - 19 11 28 1 - 20 12 13 1 - 21 12 22 1 - 22 13 14 2 - 23 13 29 1 - 24 14 15 1 - 25 15 16 1 - 26 15 22 2 - 27 16 17 2 - 28 16 18 am - 29 18 19 1 - 30 18 30 1 - 31 19 20 1 - 32 19 21 2 - 33 20 31 1 - 34 20 32 1 - 35 21 22 1 - 36 33 34 ar BACKBONE - 37 33 35 ar BACKBONE - 38 33 36 1 BACKBONE - 39 36 37 1 BACKBONE - 40 37 38 1 BACKBONE - 41 37 57 1 - 42 37 58 1 - 43 38 39 1 - 44 38 40 1 BACKBONE - 45 38 59 1 - 46 39 45 1 - 47 40 41 1 BACKBONE - 48 40 42 1 - 49 40 60 1 - 50 41 67 1 BACKBONE|INTERRES - 51 42 43 1 - 52 42 45 1 - 53 42 61 1 - 54 43 44 1 - 55 45 46 1 - 56 45 62 1 - 57 46 47 1 - 58 46 56 1 - 59 47 48 2 - 60 47 63 1 - 61 48 49 1 - 62 49 50 1 - 63 49 56 2 - 64 50 51 2 - 65 50 52 am - 66 52 53 1 - 67 52 64 1 - 68 53 54 1 - 69 53 55 2 - 70 54 65 1 - 71 54 66 1 - 72 55 56 1 - 73 67 68 ar BACKBONE - 74 67 69 ar BACKBONE - 75 67 70 1 BACKBONE - 76 70 71 1 BACKBONE - 77 71 72 1 BACKBONE - 78 71 90 1 - 79 71 91 1 - 80 72 73 1 - 81 72 74 1 BACKBONE - 82 72 92 1 - 83 73 79 1 - 84 74 75 1 BACKBONE - 85 74 76 1 - 86 74 93 1 - 87 75 100 1 BACKBONE|INTERRES - 88 76 77 1 - 89 76 79 1 - 90 76 94 1 - 91 77 78 1 - 92 79 80 1 - 93 79 95 1 - 94 80 81 1 - 95 80 89 1 - 96 81 82 2 - 97 81 96 1 - 98 82 83 1 - 99 83 84 ar -100 83 89 ar -101 84 85 1 -102 84 86 ar -103 85 97 1 -104 85 98 1 -105 86 87 ar -106 87 88 ar -107 87 99 1 -108 88 89 ar -109 100 101 ar BACKBONE -110 100 102 ar BACKBONE -111 100 103 1 BACKBONE -112 103 104 1 BACKBONE -113 104 105 1 BACKBONE -114 104 121 1 -115 104 122 1 -116 105 106 1 -117 105 107 1 BACKBONE -118 105 123 1 -119 106 112 1 -120 107 108 1 BACKBONE -121 107 109 1 -122 107 124 1 -123 108 131 1 BACKBONE|INTERRES -124 109 110 1 -125 109 112 1 -126 109 125 1 -127 110 111 1 -128 112 113 1 -129 112 126 1 -130 113 114 am -131 113 120 1 -132 114 115 2 -133 114 116 1 -134 116 117 2 -135 117 118 1 -136 117 119 1 -137 118 127 1 -138 118 128 1 -139 119 120 2 -140 119 129 1 -141 120 130 1 -142 131 132 ar BACKBONE -143 131 133 ar BACKBONE -144 131 134 1 BACKBONE -145 134 135 1 BACKBONE -146 135 136 1 BACKBONE -147 135 152 1 -148 135 153 1 -149 136 137 1 -150 136 138 1 BACKBONE -151 136 154 1 -152 137 143 1 -153 138 139 1 BACKBONE -154 138 140 1 -155 138 155 1 -156 139 161 1 BACKBONE|INTERRES -157 140 141 1 -158 140 143 1 -159 140 156 1 -160 141 142 1 -161 143 144 1 -162 143 157 1 -163 144 145 am -164 144 151 1 -165 145 146 2 -166 145 147 am -167 147 148 am -168 147 158 1 -169 148 149 2 -170 148 150 1 -171 150 151 2 -172 150 159 1 -173 151 160 1 -174 161 162 ar BACKBONE -175 161 163 ar BACKBONE -176 161 164 1 BACKBONE -177 164 165 1 BACKBONE -178 165 166 1 BACKBONE -179 165 185 1 -180 165 186 1 -181 166 167 1 -182 166 168 1 BACKBONE -183 166 187 1 -184 167 173 1 -185 168 169 1 BACKBONE -186 168 170 1 -187 168 188 1 -188 169 195 1 BACKBONE|INTERRES -189 170 171 1 -190 170 173 1 -191 170 189 1 -192 171 172 1 -193 173 174 1 -194 173 190 1 -195 174 175 1 -196 174 184 1 -197 175 176 2 -198 175 191 1 -199 176 177 1 -200 177 178 1 -201 177 184 2 -202 178 179 2 -203 178 180 am -204 180 181 1 -205 180 192 1 -206 181 182 1 -207 181 183 2 -208 182 193 1 -209 182 194 1 -210 183 184 1 -211 195 196 ar BACKBONE -212 195 197 ar BACKBONE -213 195 198 1 BACKBONE -214 198 199 1 BACKBONE -215 199 200 1 BACKBONE -216 199 219 1 -217 199 220 1 -218 200 201 1 -219 200 202 1 BACKBONE -220 200 221 1 -221 201 207 1 -222 202 203 1 BACKBONE -223 202 204 1 -224 202 222 1 -225 203 229 1 BACKBONE|INTERRES -226 204 205 1 -227 204 207 1 -228 204 223 1 -229 205 206 1 -230 207 208 1 -231 207 224 1 -232 208 209 1 -233 208 218 1 -234 209 210 2 -235 209 225 1 -236 210 211 1 -237 211 212 1 -238 211 218 2 -239 212 213 2 -240 212 214 am -241 214 215 1 -242 214 226 1 -243 215 216 1 -244 215 217 2 -245 216 227 1 -246 216 228 1 -247 217 218 1 -248 229 230 ar BACKBONE -249 229 231 ar BACKBONE -250 229 232 1 BACKBONE -251 232 233 1 BACKBONE -252 233 234 1 BACKBONE -253 233 253 1 -254 233 254 1 -255 234 235 1 -256 234 236 1 BACKBONE -257 234 255 1 -258 235 241 1 -259 236 237 1 BACKBONE -260 236 238 1 -261 236 256 1 -262 237 263 1 BACKBONE|INTERRES -263 238 239 1 -264 238 241 1 -265 238 257 1 -266 239 240 1 -267 241 242 1 -268 241 258 1 -269 242 243 1 -270 242 252 1 -271 243 244 2 -272 243 259 1 -273 244 245 1 -274 245 246 1 -275 245 252 2 -276 246 247 2 -277 246 248 am -278 248 249 1 -279 248 260 1 -280 249 250 1 -281 249 251 2 -282 250 261 1 -283 250 262 1 -284 251 252 1 -285 263 264 ar BACKBONE -286 263 265 ar BACKBONE -287 263 266 1 BACKBONE -288 266 267 1 BACKBONE -289 267 268 1 BACKBONE -290 267 284 1 -291 267 285 1 -292 268 269 1 -293 268 270 1 BACKBONE -294 268 286 1 -295 269 275 1 -296 270 271 1 BACKBONE -297 270 272 1 -298 270 287 1 -299 271 294 1 BACKBONE|INTERRES -300 272 273 1 -301 272 275 1 -302 272 288 1 -303 273 274 1 -304 275 276 1 -305 275 289 1 -306 276 277 am -307 276 283 1 -308 277 278 2 -309 277 279 1 -310 279 280 2 -311 280 281 1 -312 280 282 1 -313 281 290 1 -314 281 291 1 -315 282 283 2 -316 282 292 1 -317 283 293 1 -318 294 295 ar BACKBONE -319 294 296 ar BACKBONE -320 294 297 1 BACKBONE -321 297 298 1 BACKBONE -322 298 299 1 BACKBONE -323 298 318 1 -324 298 319 1 -325 299 300 1 -326 299 301 1 BACKBONE -327 299 320 1 -328 300 306 1 -329 301 302 1 BACKBONE -330 301 303 1 -331 301 321 1 -332 302 328 1 BACKBONE|INTERRES -333 303 304 1 -334 303 306 1 -335 303 322 1 -336 304 305 1 -337 306 307 1 -338 306 323 1 -339 307 308 1 -340 307 317 1 -341 308 309 2 -342 308 324 1 -343 309 310 1 -344 310 311 1 -345 310 317 2 -346 311 312 2 -347 311 313 am -348 313 314 1 -349 313 325 1 -350 314 315 1 -351 314 316 2 -352 315 326 1 -353 315 327 1 -354 316 317 1 -355 328 329 ar BACKBONE -356 328 330 ar BACKBONE -357 328 331 1 BACKBONE -358 331 332 1 BACKBONE -359 332 333 1 BACKBONE -360 332 351 1 -361 332 352 1 -362 333 334 1 -363 333 335 1 BACKBONE -364 333 353 1 -365 334 340 1 -366 335 336 1 BACKBONE -367 335 337 1 -368 335 354 1 -369 336 361 1 BACKBONE|INTERRES -370 337 338 1 -371 337 340 1 -372 337 355 1 -373 338 339 1 -374 340 341 1 -375 340 356 1 -376 341 342 1 -377 341 350 1 -378 342 343 2 -379 342 357 1 -380 343 344 1 -381 344 345 ar -382 344 350 ar -383 345 346 1 -384 345 347 ar -385 346 358 1 -386 346 359 1 -387 347 348 ar -388 348 349 ar -389 348 360 1 -390 349 350 ar -391 361 362 ar BACKBONE -392 361 363 ar BACKBONE -393 361 364 1 BACKBONE -394 364 365 1 BACKBONE -395 365 366 1 BACKBONE -396 365 385 1 -397 365 386 1 -398 366 367 1 -399 366 368 1 BACKBONE -400 366 387 1 -401 367 373 1 -402 368 369 1 BACKBONE -403 368 370 1 -404 368 388 1 -405 369 395 1 BACKBONE|INTERRES -406 370 371 1 -407 370 373 1 -408 370 389 1 -409 371 372 1 -410 373 374 1 -411 373 390 1 -412 374 375 1 -413 374 384 1 -414 375 376 2 -415 375 391 1 -416 376 377 1 -417 377 378 1 -418 377 384 2 -419 378 379 2 -420 378 380 am -421 380 381 1 -422 380 392 1 -423 381 382 1 -424 381 383 2 -425 382 393 1 -426 382 394 1 -427 383 384 1 -428 395 396 ar BACKBONE -429 395 397 ar BACKBONE -430 395 398 1 BACKBONE -431 398 399 1 BACKBONE -432 399 400 1 BACKBONE -433 399 418 1 -434 399 419 1 -435 400 401 1 -436 400 402 1 BACKBONE -437 400 420 1 -438 401 407 1 -439 402 403 1 BACKBONE -440 402 404 1 -441 402 421 1 -442 403 428 1 BACKBONE|INTERRES -443 404 405 1 -444 404 407 1 -445 404 422 1 -446 405 406 1 -447 407 408 1 -448 407 423 1 -449 408 409 1 -450 408 417 1 -451 409 410 2 -452 409 424 1 -453 410 411 1 -454 411 412 ar -455 411 417 ar -456 412 413 1 -457 412 414 ar -458 413 425 1 -459 413 426 1 -460 414 415 ar -461 415 416 ar -462 415 427 1 -463 416 417 ar -464 428 429 ar BACKBONE -465 428 430 ar BACKBONE -466 428 431 1 BACKBONE -467 431 432 1 BACKBONE -468 432 433 1 BACKBONE -469 432 451 1 -470 432 452 1 -471 433 434 1 -472 433 435 1 BACKBONE -473 433 453 1 -474 434 440 1 -475 435 436 1 BACKBONE -476 435 437 1 -477 435 454 1 -478 436 461 1 BACKBONE|INTERRES -479 437 438 1 -480 437 440 1 -481 437 455 1 -482 438 439 1 -483 440 441 1 -484 440 456 1 -485 441 442 1 -486 441 450 1 -487 442 443 2 -488 442 457 1 -489 443 444 1 -490 444 445 ar -491 444 450 ar -492 445 446 1 -493 445 447 ar -494 446 458 1 -495 446 459 1 -496 447 448 ar -497 448 449 ar -498 448 460 1 -499 449 450 ar -500 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1 -556 507 508 1 -557 507 521 1 -558 508 509 am -559 508 515 1 -560 509 510 2 -561 509 511 am -562 511 512 am -563 511 522 1 -564 512 513 2 -565 512 514 1 -566 514 515 2 -567 514 523 1 -568 515 524 1 -569 525 526 ar BACKBONE -570 525 527 ar BACKBONE -571 525 528 1 BACKBONE -572 528 529 1 BACKBONE -573 529 530 1 BACKBONE -574 529 546 1 -575 529 547 1 -576 530 531 1 -577 530 532 1 BACKBONE -578 530 548 1 -579 531 537 1 -580 532 533 1 BACKBONE -581 532 534 1 -582 532 549 1 -583 533 555 1 BACKBONE|INTERRES -584 534 535 1 -585 534 537 1 -586 534 550 1 -587 535 536 1 -588 537 538 1 -589 537 551 1 -590 538 539 am -591 538 545 1 -592 539 540 2 -593 539 541 am -594 541 542 am -595 541 552 1 -596 542 543 2 -597 542 544 1 -598 544 545 2 -599 544 553 1 -600 545 554 1 -601 555 556 ar BACKBONE -602 555 557 ar BACKBONE -603 555 558 1 BACKBONE -604 558 559 1 BACKBONE -605 559 560 1 BACKBONE -606 559 576 1 -607 559 577 1 -608 560 561 1 -609 560 562 1 BACKBONE -610 560 578 1 -611 561 567 1 -612 562 563 1 BACKBONE -613 562 564 1 -614 562 579 1 -615 563 585 1 BACKBONE|INTERRES -616 564 565 1 -617 564 567 1 -618 564 580 1 -619 565 566 1 -620 567 568 1 -621 567 581 1 -622 568 569 am -623 568 575 1 -624 569 570 2 -625 569 571 am -626 571 572 am -627 571 582 1 -628 572 573 2 -629 572 574 1 -630 574 575 2 -631 574 583 1 -632 575 584 1 -633 585 586 ar BACKBONE -634 585 587 ar BACKBONE -635 585 588 1 BACKBONE -636 588 589 1 BACKBONE -637 589 590 1 BACKBONE -638 589 608 1 -639 589 609 1 -640 590 591 1 -641 590 592 1 BACKBONE -642 590 610 1 -643 591 597 1 -644 592 593 1 BACKBONE -645 592 594 1 -646 592 611 1 -647 593 618 1 BACKBONE|INTERRES -648 594 595 1 -649 594 597 1 -650 594 612 1 -651 595 596 1 -652 597 598 1 -653 597 613 1 -654 598 599 1 -655 598 607 1 -656 599 600 2 -657 599 614 1 -658 600 601 1 -659 601 602 ar -660 601 607 ar -661 602 603 1 -662 602 604 ar -663 603 615 1 -664 603 616 1 -665 604 605 ar -666 605 606 ar -667 605 617 1 -668 606 607 ar -669 618 619 ar BACKBONE -670 618 620 ar BACKBONE -671 618 621 1 BACKBONE -672 621 622 1 BACKBONE -673 622 623 1 BACKBONE -674 622 642 1 -675 622 643 1 -676 623 624 1 -677 623 625 1 BACKBONE -678 623 644 1 -679 624 630 1 -680 625 626 1 BACKBONE -681 625 627 1 -682 625 645 1 -683 626 652 1 BACKBONE|INTERRES -684 627 628 1 -685 627 630 1 -686 627 646 1 -687 628 629 1 -688 630 631 1 -689 630 647 1 -690 631 632 1 -691 631 641 1 -692 632 633 2 -693 632 648 1 -694 633 634 1 -695 634 635 1 -696 634 641 2 -697 635 636 2 -698 635 637 am -699 637 638 1 -700 637 649 1 -701 638 639 1 -702 638 640 2 -703 639 650 1 -704 639 651 1 -705 640 641 1 -706 652 653 ar BACKBONE -707 652 654 ar BACKBONE -708 652 655 1 BACKBONE -709 655 656 1 BACKBONE -710 656 657 1 BACKBONE -711 656 673 1 -712 656 674 1 -713 657 658 1 -714 657 659 1 BACKBONE -715 657 675 1 -716 658 664 1 -717 659 660 1 BACKBONE -718 659 661 1 -719 659 676 1 -720 660 682 1 BACKBONE|INTERRES -721 661 662 1 -722 661 664 1 -723 661 677 1 -724 662 663 1 -725 664 665 1 -726 664 678 1 -727 665 666 am -728 665 672 1 -729 666 667 2 -730 666 668 am -731 668 669 am -732 668 679 1 -733 669 670 2 -734 669 671 1 -735 671 672 2 -736 671 680 1 -737 672 681 1 -738 682 683 ar BACKBONE -739 682 684 ar BACKBONE -740 682 685 1 BACKBONE -741 685 686 1 BACKBONE -742 686 687 1 BACKBONE -743 686 703 1 -744 686 704 1 -745 687 688 1 -746 687 689 1 BACKBONE -747 687 705 1 -748 688 694 1 -749 689 690 1 BACKBONE -750 689 691 1 -751 689 706 1 -752 690 713 1 BACKBONE|INTERRES -753 691 692 1 -754 691 694 1 -755 691 707 1 -756 692 693 1 -757 694 695 1 -758 694 708 1 -759 695 696 am -760 695 702 1 -761 696 697 2 -762 696 698 1 -763 698 699 2 -764 699 700 1 -765 699 701 1 -766 700 709 1 -767 700 710 1 -768 701 702 2 -769 701 711 1 -770 702 712 1 -771 713 714 ar BACKBONE -772 713 715 ar BACKBONE -773 713 716 1 BACKBONE -774 716 717 1 BACKBONE -775 717 718 1 BACKBONE -776 717 735 1 -777 717 736 1 -778 718 719 1 -779 718 720 1 BACKBONE -780 718 737 1 -781 719 726 1 -782 720 721 1 BACKBONE -783 720 723 1 -784 720 738 1 -785 721 722 1 -786 723 724 1 -787 723 726 1 -788 723 739 1 -789 724 725 1 -790 726 727 1 -791 726 740 1 -792 727 728 am -793 727 734 1 -794 728 729 2 -795 728 730 1 -796 730 731 2 -797 731 732 1 -798 731 733 1 -799 732 741 1 -800 732 742 1 -801 733 734 2 -802 733 743 1 -803 734 744 1 -@<TRIPOS>SUBSTRUCTURE - 1 G5_4 12 RESIDUE 4 A G5 1 - 2 G5 33 RESIDUE 4 A rG 2 - 3 A6 67 RESIDUE 4 A rA 2 - 4 C7 100 RESIDUE 4 A rC 2 - 5 U8 131 RESIDUE 4 A rU 2 - 6 G9 161 RESIDUE 4 A rG 2 - 7 G10 195 RESIDUE 4 A rG 2 - 8 G11 229 RESIDUE 4 A rG 2 - 9 C12 263 RESIDUE 4 A rC 2 - 10 G13 294 RESIDUE 4 A rG 2 - 11 A14 328 RESIDUE 4 A rA 2 - 12 G15 361 RESIDUE 4 A rG 2 - 13 A16 395 RESIDUE 4 A rA 2 - 14 A17 428 RESIDUE 4 A rA 2 - 15 G18 461 RESIDUE 4 A rG 2 - 16 U19 495 RESIDUE 4 A rU 2 - 17 U20 525 RESIDUE 4 A rU 2 - 18 U21 555 RESIDUE 4 A rU 2 - 19 A22 585 RESIDUE 4 A rA 2 - 20 G23 618 RESIDUE 4 A rG 2 - 21 U24 652 RESIDUE 4 A rU 2 - 22 C25 682 RESIDUE 4 A rC 2 - 23 C3_26 713 RESIDUE 4 A C3 1 - -# MOE 2011.10 (io_trps.svl 2011.10)
--- a/test-data/rdock/1nem_rdock.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,28 +0,0 @@ -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 -
--- a/test-data/rdock/1sj0_ligand.sd Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,136 +0,0 @@ -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 -$$$$
--- a/test-data/rdock/1sj0_output Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,101 +0,0 @@ -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
--- a/test-data/rdock/1sj0_rdock.mol2 Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,7885 +0,0 @@ -@<TRIPOS>MOLECULE -A_1SJ0_PROTEIN - 3920 3957 0 0 0 -SMALL -USER_CHARGES - -@<TRIPOS>ATOM - 1 N 10.2140 11.7660 7.2280 N.3 1 ALA3071 1.0000 - 2 HN1 10.1708 12.6773 6.7499 H 1 ALA3071 1.0000 - 3 HN2 11.1616 11.3736 7.1330 H 1 ALA3071 1.0000 - 4 CA 9.9000 11.9420 8.6390 C.3 1 ALA3071 1.0000 - 5 HA 9.1476 11.2332 8.9848 H 1 ALA3071 1.0000 - 6 C 9.3570 13.3360 8.9390 C.2 1 ALA3071 1.0000 - 7 O 9.2760 13.6980 10.1100 O.2 1 ALA3071 1.0000 - 8 CB 11.1290 11.7070 9.5050 C.3 1 ALA3071 1.0000 - 9 HB1 10.8667 11.8448 10.5540 H 1 ALA3071 1.0000 - 10 HB2 11.4927 10.6909 9.3524 H 1 ALA3071 1.0000 - 11 HB3 11.9091 12.4168 9.2298 H 1 ALA3071 1.0000 - 12 N 9.0170 14.0770 7.8960 N.am 2 LEU3082 1.0000 - 13 HN 9.0196 13.6375 6.9645 H 2 LEU3082 1.0000 - 14 CA 8.6390 15.4820 7.9950 C.3 2 LEU3082 1.0000 - 15 HA 8.7169 15.8758 9.0084 H 2 LEU3082 1.0000 - 16 C 7.2020 15.7470 7.5620 C.2 2 LEU3082 1.0000 - 17 O 6.8930 16.7930 6.9900 O.2 2 LEU3082 1.0000 - 18 CB 9.6310 16.3060 7.1530 C.3 2 LEU3082 1.0000 - 19 HB1 10.0119 17.1779 7.6848 H 2 LEU3082 1.0000 - 20 HB2 9.1882 16.6849 6.2319 H 2 LEU3082 1.0000 - 21 CG 10.8660 15.4950 6.7280 C.3 2 LEU3082 1.0000 - 22 HG 10.9979 14.6401 7.3913 H 2 LEU3082 1.0000 - 23 CD1 10.6940 14.9920 5.3060 C.3 2 LEU3082 1.0000 - 24 HD11 11.5738 14.4187 5.0139 H 2 LEU3082 1.0000 - 25 HD12 9.8110 14.3554 5.2495 H 2 LEU3082 1.0000 - 26 HD13 10.5735 15.8402 4.6321 H 2 LEU3082 1.0000 - 27 CD2 12.1340 16.3140 6.8740 C.3 2 LEU3082 1.0000 - 28 HD21 12.9913 15.7153 6.5664 H 2 LEU3082 1.0000 - 29 HD22 12.0677 17.2023 6.2459 H 2 LEU3082 1.0000 - 30 HD23 12.2556 16.6139 7.9149 H 2 LEU3082 1.0000 - 31 N 6.3360 14.7860 7.8520 N.am 3 SER3093 1.0000 - 32 HN 6.7091 13.9125 8.2503 H 3 SER3093 1.0000 - 33 CA 4.9010 14.8730 7.6500 C.3 3 SER3093 1.0000 - 34 HA 4.6011 15.9196 7.5965 H 3 SER3093 1.0000 - 35 C 4.1740 14.1970 8.8180 C.2 3 SER3093 1.0000 - 36 O 2.9580 14.3250 8.9390 O.2 3 SER3093 1.0000 - 37 CB 4.4560 14.2240 6.3390 C.3 3 SER3093 1.0000 - 38 HB1 5.0688 13.3477 6.1276 H 3 SER3093 1.0000 - 39 HB2 4.5589 14.9318 5.5165 H 3 SER3093 1.0000 - 40 OG 3.0950 13.8210 6.4300 O.3 3 SER3093 1.0000 - 41 HG 2.4909 14.6547 6.4610 H 3 SER3093 1.0000 - 42 N 4.9660 13.5010 9.6190 N.am 4 LEU3104 1.0000 - 43 HN 5.9567 13.4276 9.3467 H 4 LEU3104 1.0000 - 44 CA 4.5700 12.8320 10.8440 C.3 4 LEU3104 1.0000 - 45 HA 3.6540 12.2644 10.6800 H 4 LEU3104 1.0000 - 46 C 4.3250 13.8580 11.9430 C.2 4 LEU3104 1.0000 - 47 O 5.1590 14.7350 12.1810 O.2 4 LEU3104 1.0000 - 48 CB 5.6550 11.8540 11.2920 C.3 4 LEU3104 1.0000 - 49 HB1 5.9491 12.1489 12.2993 H 4 LEU3104 1.0000 - 50 HB2 6.4772 11.9484 10.5827 H 4 LEU3104 1.0000 - 51 CG 5.3560 10.3640 11.3740 C.3 4 LEU3104 1.0000 - 52 HG 4.6533 10.1285 12.1733 H 4 LEU3104 1.0000 - 53 CD1 4.7470 9.8290 10.0880 C.3 4 LEU3104 1.0000 - 54 HD11 4.5511 8.7620 10.1945 H 4 LEU3104 1.0000 - 55 HD12 3.8121 10.3509 9.8835 H 4 LEU3104 1.0000 - 56 HD13 5.4404 9.9899 9.2626 H 4 LEU3104 1.0000 - 57 CD2 6.6160 9.5700 11.7060 C.3 4 LEU3104 1.0000 - 58 HD21 6.3739 8.5085 11.7585 H 4 LEU3104 1.0000 - 59 HD22 7.3641 9.7336 10.9303 H 4 LEU3104 1.0000 - 60 HD23 7.0114 9.8999 12.6667 H 4 LEU3104 1.0000 - 61 N 3.1960 13.7870 12.6390 N.am 5 THR3115 1.0000 - 62 HN 2.4828 13.0783 12.4152 H 5 THR3115 1.0000 - 63 CA 2.9890 14.7370 13.7290 C.3 5 THR3115 1.0000 - 64 HA 3.1207 15.7526 13.3556 H 5 THR3115 1.0000 - 65 C 4.0030 14.4670 14.8390 C.2 5 THR3115 1.0000 - 66 O 4.6850 13.4500 14.7730 O.2 5 THR3115 1.0000 - 67 CB 1.5900 14.6530 14.3510 C.3 5 THR3115 1.0000 - 68 HB 1.4088 15.5026 15.0093 H 5 THR3115 1.0000 - 69 OG1 1.4750 13.4110 15.0660 O.3 5 THR3115 1.0000 - 70 HG1 0.6087 13.4140 15.6232 H 5 THR3115 1.0000 - 71 CG2 0.5200 14.6530 13.2710 C.3 5 THR3115 1.0000 - 72 HG21 -0.4647 14.5928 13.7344 H 5 THR3115 1.0000 - 73 HG22 0.5912 15.5714 12.6883 H 5 THR3115 1.0000 - 74 HG23 0.6653 13.7948 12.6149 H 5 THR3115 1.0000 - 75 N 4.0470 15.3660 15.8170 N.am 6 ALA3126 1.0000 - 76 HN 3.5038 16.2371 15.7337 H 6 ALA3126 1.0000 - 77 CA 4.8570 15.1310 17.0070 C.3 6 ALA3126 1.0000 - 78 HA 5.9065 15.0873 16.7158 H 6 ALA3126 1.0000 - 79 C 4.4330 13.8080 17.6390 C.2 6 ALA3126 1.0000 - 80 O 5.2460 13.0580 18.1720 O.2 6 ALA3126 1.0000 - 81 CB 4.7380 16.2520 18.0230 C.3 6 ALA3126 1.0000 - 82 HB1 5.3608 16.0262 18.8886 H 6 ALA3126 1.0000 - 83 HB2 5.0684 17.1879 17.5725 H 6 ALA3126 1.0000 - 84 HB3 3.6992 16.3482 18.3387 H 6 ALA3126 1.0000 - 85 N 3.1310 13.5480 17.5560 N.am 7 ASP3137 1.0000 - 86 HN 2.5197 14.2107 17.0580 H 7 ASP3137 1.0000 - 87 CA 2.5440 12.3530 18.1490 C.3 7 ASP3137 1.0000 - 88 HA 2.8885 12.2095 19.1731 H 7 ASP3137 1.0000 - 89 C 2.9130 11.1110 17.3630 C.2 7 ASP3137 1.0000 - 90 O 3.1050 10.0400 17.9450 O.2 7 ASP3137 1.0000 - 91 CB 1.0200 12.4960 18.2630 C.3 7 ASP3137 1.0000 - 92 HB1 0.5251 11.5449 18.0665 H 7 ASP3137 1.0000 - 93 HB2 0.6440 13.2266 17.5468 H 7 ASP3137 1.0000 - 94 CG 0.6210 12.9560 19.6600 C.2 7 ASP3137 1.0000 - 95 OD1 -0.1490 13.9360 19.7650 O.co2 7 ASP3137 1.0000 - 96 OD2 1.0860 12.3310 20.6400 O.co2 7 ASP3137 1.0000 - 97 N 3.0330 11.2210 16.0430 N.am 8 GLN3148 1.0000 - 98 HN 2.8684 12.1204 15.5688 H 8 GLN3148 1.0000 - 99 CA 3.4060 10.0260 15.2840 C.3 8 GLN3148 1.0000 - 100 HA 2.8238 9.1607 15.6009 H 8 GLN3148 1.0000 - 101 C 4.8810 9.6890 15.4770 C.2 8 GLN3148 1.0000 - 102 O 5.2660 8.5200 15.4220 O.2 8 GLN3148 1.0000 - 103 CB 3.1300 10.2200 13.8010 C.3 8 GLN3148 1.0000 - 104 HB1 2.8747 9.2498 13.3747 H 8 GLN3148 1.0000 - 105 HB2 4.0319 10.6212 13.3388 H 8 GLN3148 1.0000 - 106 CG 1.9940 11.1700 13.4750 C.3 8 GLN3148 1.0000 - 107 HG1 2.2986 12.2094 13.5972 H 8 GLN3148 1.0000 - 108 HG2 1.1360 11.0006 14.1256 H 8 GLN3148 1.0000 - 109 CD 1.5230 10.9970 12.0430 C.2 8 GLN3148 1.0000 - 110 OE1 2.0770 11.5890 11.1180 O.2 8 GLN3148 1.0000 - 111 NE2 0.4930 10.1730 11.8800 N.am 8 GLN3148 1.0000 - 112 HE21 0.0723 9.7067 12.6964 H 8 GLN3148 1.0000 - 113 HE22 0.1154 10.0008 10.9373 H 8 GLN3148 1.0000 - 114 N 5.6880 10.7280 15.6920 N.am 9 MET3159 1.0000 - 115 HN 5.3026 11.6828 15.7202 H 9 MET3159 1.0000 - 116 CA 7.1220 10.5110 15.8880 C.3 9 MET3159 1.0000 - 117 HA 7.5461 9.9299 15.0691 H 9 MET3159 1.0000 - 118 C 7.3910 9.7520 17.1890 C.2 9 MET3159 1.0000 - 119 O 8.1530 8.7790 17.1920 O.2 9 MET3159 1.0000 - 120 CB 7.8630 11.8470 15.8610 C.3 9 MET3159 1.0000 - 121 HB1 7.4382 12.5948 16.5307 H 9 MET3159 1.0000 - 122 HB2 7.8740 12.3197 14.8789 H 9 MET3159 1.0000 - 123 CG 9.3230 11.7400 16.2640 C.3 9 MET3159 1.0000 - 124 HG1 9.4556 11.1943 17.1982 H 9 MET3159 1.0000 - 125 HG2 9.7853 12.7165 16.4080 H 9 MET3159 1.0000 - 126 SD 10.3170 10.8800 15.0220 S.3 9 MET3159 1.0000 - 127 CE 10.1020 11.9870 13.6270 C.3 9 MET3159 1.0000 - 128 HE1 10.6538 11.6027 12.7692 H 9 MET3159 1.0000 - 129 HE2 9.0434 12.0552 13.3764 H 9 MET3159 1.0000 - 130 HE3 10.4779 12.9767 13.8865 H 9 MET3159 1.0000 - 131 N 6.7630 10.1840 18.2740 N.am 10 VAL31610 1.0000 - 132 HN 6.1472 11.0023 18.1643 H 10 VAL31610 1.0000 - 133 CA 6.8650 9.6080 19.6020 C.3 10 VAL31610 1.0000 - 134 HA 7.8911 9.6252 19.9693 H 10 VAL31610 1.0000 - 135 C 6.4030 8.1580 19.6210 C.2 10 VAL31610 1.0000 - 136 O 7.0240 7.2700 20.2040 O.2 10 VAL31610 1.0000 - 137 CB 6.0100 10.3630 20.6430 C.3 10 VAL31610 1.0000 - 138 HB 4.9820 10.4222 20.2855 H 10 VAL31610 1.0000 - 139 CG1 6.0540 9.6100 21.9650 C.3 10 VAL31610 1.0000 - 140 HG11 5.4521 10.1380 22.7047 H 10 VAL31610 1.0000 - 141 HG12 5.6567 8.6048 21.8246 H 10 VAL31610 1.0000 - 142 HG13 7.0848 9.5473 22.3139 H 10 VAL31610 1.0000 - 143 CG2 6.4800 11.7840 20.8390 C.3 10 VAL31610 1.0000 - 144 HG21 5.8500 12.2768 21.5795 H 10 VAL31610 1.0000 - 145 HG22 7.5132 11.7809 21.1861 H 10 VAL31610 1.0000 - 146 HG23 6.4167 12.3219 19.8931 H 10 VAL31610 1.0000 - 147 N 5.2640 7.9300 18.9640 N.am 11 SER31711 1.0000 - 148 HN 4.7362 8.7128 18.5521 H 11 SER31711 1.0000 - 149 CA 4.7720 6.5600 18.8340 C.3 11 SER31711 1.0000 - 150 HA 4.7232 6.0822 19.8125 H 11 SER31711 1.0000 - 151 C 5.7020 5.7480 17.9400 C.2 11 SER31711 1.0000 - 152 O 6.0090 4.5820 18.2100 O.2 11 SER31711 1.0000 - 153 CB 3.3410 6.5500 18.2960 C.3 11 SER31711 1.0000 - 154 HB1 3.3391 6.3842 17.2187 H 11 SER31711 1.0000 - 155 HB2 2.8500 7.5018 18.4987 H 11 SER31711 1.0000 - 156 OG 2.5870 5.5180 18.9090 O.3 11 SER31711 1.0000 - 157 HG 1.6972 5.9027 19.2572 H 11 SER31711 1.0000 - 158 N 6.1730 6.3530 16.8460 N.am 12 ALA31812 1.0000 - 159 HN 5.8939 7.3144 16.6036 H 12 ALA31812 1.0000 - 160 CA 7.1030 5.5940 16.0040 C.3 12 ALA31812 1.0000 - 161 HA 6.6205 4.6841 15.6470 H 12 ALA31812 1.0000 - 162 C 8.3440 5.2180 16.8110 C.2 12 ALA31812 1.0000 - 163 O 8.8770 4.1130 16.7280 O.2 12 ALA31812 1.0000 - 164 CB 7.4660 6.4000 14.7790 C.3 12 ALA31812 1.0000 - 165 HB1 8.1571 5.8287 14.1592 H 12 ALA31812 1.0000 - 166 HB2 6.5640 6.6205 14.2081 H 12 ALA31812 1.0000 - 167 HB3 7.9392 7.3332 15.0845 H 12 ALA31812 1.0000 - 168 N 8.7900 6.1790 17.6220 N.am 13 LEU31913 1.0000 - 169 HN 8.2603 7.0583 17.7065 H 13 LEU31913 1.0000 - 170 CA 10.0190 6.0020 18.3920 C.3 13 LEU31913 1.0000 - 171 HA 10.8340 5.6467 17.7614 H 13 LEU31913 1.0000 - 172 C 9.8300 4.9920 19.5080 C.2 13 LEU31913 1.0000 - 173 O 10.6570 4.0990 19.7090 O.2 13 LEU31913 1.0000 - 174 CB 10.4870 7.3710 18.9110 C.3 13 LEU31913 1.0000 - 175 HB1 11.2470 7.3058 19.6896 H 13 LEU31913 1.0000 - 176 HB2 9.6866 7.9695 19.3461 H 13 LEU31913 1.0000 - 177 CG 11.1040 8.2600 17.8260 C.3 13 LEU31913 1.0000 - 178 HG 10.3658 8.5968 17.0982 H 13 LEU31913 1.0000 - 179 CD1 11.7460 9.5140 18.4030 C.3 13 LEU31913 1.0000 - 180 HD11 12.1689 10.1110 17.5950 H 13 LEU31913 1.0000 - 181 HD12 10.9924 10.0990 18.9302 H 13 LEU31913 1.0000 - 182 HD13 12.5370 9.2312 19.0975 H 13 LEU31913 1.0000 - 183 CD2 12.1200 7.4640 17.0150 C.3 13 LEU31913 1.0000 - 184 HD21 12.5534 8.1037 16.2462 H 13 LEU31913 1.0000 - 185 HD22 12.9095 7.1032 17.6743 H 13 LEU31913 1.0000 - 186 HD23 11.6246 6.6151 16.5437 H 13 LEU31913 1.0000 - 187 N 8.7340 5.0880 20.2620 N.am 14 LEU32014 1.0000 - 188 HN 8.0374 5.8320 20.1136 H 14 LEU32014 1.0000 - 189 CA 8.5730 4.0790 21.3130 C.3 14 LEU32014 1.0000 - 190 HA 9.4303 4.0860 21.9861 H 14 LEU32014 1.0000 - 191 C 8.4530 2.6940 20.7090 C.2 14 LEU32014 1.0000 - 192 O 8.9170 1.6860 21.2360 O.2 14 LEU32014 1.0000 - 193 CB 7.3500 4.4100 22.1750 C.3 14 LEU32014 1.0000 - 194 HB1 7.2866 3.6682 22.9711 H 14 LEU32014 1.0000 - 195 HB2 6.4666 4.3711 21.5377 H 14 LEU32014 1.0000 - 196 CG 7.3740 5.7880 22.8370 C.3 14 LEU32014 1.0000 - 197 HG 7.8916 6.5054 22.2001 H 14 LEU32014 1.0000 - 198 CD1 5.9540 6.2860 23.0750 C.3 14 LEU32014 1.0000 - 199 HD11 5.9871 7.2680 23.5468 H 14 LEU32014 1.0000 - 200 HD12 5.4294 6.3587 22.1223 H 14 LEU32014 1.0000 - 201 HD13 5.4280 5.5881 23.7264 H 14 LEU32014 1.0000 - 202 CD2 8.1560 5.7730 24.1430 C.3 14 LEU32014 1.0000 - 203 HD21 8.1496 6.7705 24.5824 H 14 LEU32014 1.0000 - 204 HD22 7.6947 5.0687 24.8353 H 14 LEU32014 1.0000 - 205 HD23 9.1844 5.4691 23.9478 H 14 LEU32014 1.0000 - 206 N 7.7980 2.6190 19.5460 N.am 15 ASP32115 1.0000 - 207 HN 7.4358 3.4670 19.0870 H 15 ASP32115 1.0000 - 208 CA 7.6110 1.3080 18.9470 C.3 15 ASP32115 1.0000 - 209 HA 7.0603 0.6359 19.6051 H 15 ASP32115 1.0000 - 210 C 8.9400 0.6330 18.6330 C.2 15 ASP32115 1.0000 - 211 O 9.0090 -0.5770 18.8310 O.2 15 ASP32115 1.0000 - 212 CB 6.7960 1.3930 17.6550 C.3 15 ASP32115 1.0000 - 213 HB1 6.8824 0.4919 17.0478 H 15 ASP32115 1.0000 - 214 HB2 7.1081 2.2216 17.0193 H 15 ASP32115 1.0000 - 215 CG 5.3190 1.5900 17.9150 C.2 15 ASP32115 1.0000 - 216 OD1 4.8470 1.2950 19.0330 O.co2 15 ASP32115 1.0000 - 217 OD2 4.6270 2.0510 16.9820 O.co2 15 ASP32115 1.0000 - 218 N 9.9070 1.4040 18.1610 N.am 16 ALA32216 1.0000 - 219 HN 9.7312 2.4189 18.1606 H 16 ALA32216 1.0000 - 220 CA 11.1900 0.9640 17.6440 C.3 16 ALA32216 1.0000 - 221 HA 11.0184 0.0974 17.0056 H 16 ALA32216 1.0000 - 222 C 12.2140 0.5530 18.7070 C.2 16 ALA32216 1.0000 - 223 O 13.2500 -0.0200 18.3570 O.2 16 ALA32216 1.0000 - 224 CB 11.8020 2.0770 16.8020 C.3 16 ALA32216 1.0000 - 225 HB1 12.7659 1.7501 16.4119 H 16 ALA32216 1.0000 - 226 HB2 11.1361 2.3135 15.9721 H 16 ALA32216 1.0000 - 227 HB3 11.9424 2.9646 17.4188 H 16 ALA32216 1.0000 - 228 N 11.9490 0.8380 19.9660 N.am 17 GLU32317 1.0000 - 229 HN 11.0541 1.3082 20.1636 H 17 GLU32317 1.0000 - 230 CA 12.8110 0.5460 21.1010 C.3 17 GLU32317 1.0000 - 231 HA 13.6533 1.2360 21.1522 H 17 GLU32317 1.0000 - 232 C 13.3830 -0.8610 21.0210 C.2 17 GLU32317 1.0000 - 233 O 12.6450 -1.8240 20.7920 O.2 17 GLU32317 1.0000 - 234 CB 12.0020 0.7010 22.3790 C.3 17 GLU32317 1.0000 - 235 HB1 12.0725 -0.2435 22.9185 H 17 GLU32317 1.0000 - 236 HB2 10.9765 0.9222 22.0833 H 17 GLU32317 1.0000 - 237 CG 12.3860 1.7720 23.3700 C.3 17 GLU32317 1.0000 - 238 HG1 12.3648 1.3241 24.3635 H 17 GLU32317 1.0000 - 239 HG2 11.6567 2.5775 23.2833 H 17 GLU32317 1.0000 - 240 CD 13.7470 2.4030 23.2100 C.2 17 GLU32317 1.0000 - 241 OE1 14.0860 2.8700 22.1030 O.co2 17 GLU32317 1.0000 - 242 OE2 14.5040 2.4460 24.2070 O.co2 17 GLU32317 1.0000 - 243 N 14.6870 -1.0430 21.2080 N.am 18 PRO32418 1.0000 - 244 CA 15.2240 -2.4080 21.1970 C.3 18 PRO32418 1.0000 - 245 HA 14.7997 -2.9949 20.3824 H 18 PRO32418 1.0000 - 246 C 14.9130 -3.1370 22.4980 C.2 18 PRO32418 1.0000 - 247 O 14.5140 -2.5250 23.4890 O.2 18 PRO32418 1.0000 - 248 CB 16.7310 -2.1770 21.0700 C.3 18 PRO32418 1.0000 - 249 HB1 17.0348 -2.1362 20.0240 H 18 PRO32418 1.0000 - 250 HB2 17.2925 -2.9791 21.5490 H 18 PRO32418 1.0000 - 251 CG 16.9330 -0.8650 21.7610 C.3 18 PRO32418 1.0000 - 252 HG1 17.8592 -0.4539 21.3594 H 18 PRO32418 1.0000 - 253 HG2 17.0000 -1.0934 22.8247 H 18 PRO32418 1.0000 - 254 CD 15.7310 -0.0290 21.4210 C.3 18 PRO32418 1.0000 - 255 HD1 15.4621 0.6508 22.2295 H 18 PRO32418 1.0000 - 256 HD2 15.8884 0.5701 20.5241 H 18 PRO32418 1.0000 - 257 N 15.1240 -4.4470 22.4950 N.am 19 PRO32519 1.0000 - 258 CA 14.9220 -5.2470 23.6960 C.3 19 PRO32519 1.0000 - 259 HA 14.0004 -4.9967 24.2214 H 19 PRO32519 1.0000 - 260 C 16.0420 -5.0780 24.7150 C.2 19 PRO32519 1.0000 - 261 O 17.1360 -4.6730 24.3420 O.2 19 PRO32519 1.0000 - 262 CB 14.9840 -6.6820 23.1600 C.3 19 PRO32519 1.0000 - 263 HB1 13.9477 -6.9377 22.9389 H 19 PRO32519 1.0000 - 264 HB2 15.4170 -7.2613 23.9755 H 19 PRO32519 1.0000 - 265 CG 15.8540 -6.5950 21.9540 C.3 19 PRO32519 1.0000 - 266 HG1 15.5565 -7.4268 21.3155 H 19 PRO32519 1.0000 - 267 HG2 16.8764 -6.6848 22.3212 H 19 PRO32519 1.0000 - 268 CD 15.5660 -5.2520 21.3410 C.3 19 PRO32519 1.0000 - 269 HD1 16.4517 -4.8188 20.8763 H 19 PRO32519 1.0000 - 270 HD2 14.7864 -5.3105 20.5815 H 19 PRO32519 1.0000 - 271 N 15.7470 -5.4120 25.9630 N.am 20 ILE32620 1.0000 - 272 HN 14.7592 -5.5934 26.1917 H 20 ILE32620 1.0000 - 273 CA 16.7230 -5.5390 27.0280 C.3 20 ILE32620 1.0000 - 274 HA 17.4889 -4.7687 26.9376 H 20 ILE32620 1.0000 - 275 C 17.4030 -6.9050 26.9700 C.2 20 ILE32620 1.0000 - 276 O 16.7380 -7.9390 27.0560 O.2 20 ILE32620 1.0000 - 277 CB 16.1160 -5.3770 28.4330 C.3 20 ILE32620 1.0000 - 278 HB 15.6277 -6.3104 28.7131 H 20 ILE32620 1.0000 - 279 CG1 14.9920 -4.3540 28.5690 C.3 20 ILE32620 1.0000 - 280 HG11 14.0679 -4.7934 28.9446 H 20 ILE32620 1.0000 - 281 HG12 14.7384 -3.8806 27.6205 H 20 ILE32620 1.0000 - 282 CG2 17.2360 -5.0530 29.4160 C.3 20 ILE32620 1.0000 - 283 HG21 16.8194 -4.9355 30.4164 H 20 ILE32620 1.0000 - 284 HG22 17.9636 -5.8646 29.4190 H 20 ILE32620 1.0000 - 285 HG23 17.7266 -4.1270 29.1162 H 20 ILE32620 1.0000 - 286 CD1 15.3410 -3.2250 29.5240 C.3 20 ILE32620 1.0000 - 287 HD11 14.5061 -2.5267 29.5825 H 20 ILE32620 1.0000 - 288 HD12 15.5414 -3.6347 30.5140 H 20 ILE32620 1.0000 - 289 HD13 16.2263 -2.7024 29.1616 H 20 ILE32620 1.0000 - 290 N 18.7260 -6.9520 26.8290 N.am 21 LEU32721 1.0000 - 291 HN 19.2818 -6.0859 26.7853 H 21 LEU32721 1.0000 - 292 CA 19.3690 -8.2530 26.7380 C.3 21 LEU32721 1.0000 - 293 HA 18.6571 -9.0426 26.4977 H 21 LEU32721 1.0000 - 294 C 20.0420 -8.6460 28.0440 C.2 21 LEU32721 1.0000 - 295 O 20.3100 -7.8240 28.9110 O.2 21 LEU32721 1.0000 - 296 CB 20.4080 -8.2880 25.6060 C.3 21 LEU32721 1.0000 - 297 HB1 20.8109 -9.2857 25.4314 H 21 LEU32721 1.0000 - 298 HB2 21.2691 -7.6489 25.8014 H 21 LEU32721 1.0000 - 299 CG 19.8370 -7.8230 24.2560 C.3 21 LEU32721 1.0000 - 300 HG 19.4316 -6.8146 24.3384 H 21 LEU32721 1.0000 - 301 CD1 20.9160 -7.8170 23.1960 C.3 21 LEU32721 1.0000 - 302 HD11 20.4928 -7.4852 22.2479 H 21 LEU32721 1.0000 - 303 HD12 21.7150 -7.1382 23.4940 H 21 LEU32721 1.0000 - 304 HD13 21.3188 -8.8233 23.0812 H 21 LEU32721 1.0000 - 305 CD2 18.6690 -8.7090 23.8480 C.3 21 LEU32721 1.0000 - 306 HD21 18.2726 -8.3705 22.8907 H 21 LEU32721 1.0000 - 307 HD22 19.0096 -9.7403 23.7554 H 21 LEU32721 1.0000 - 308 HD23 17.8870 -8.6517 24.6052 H 21 LEU32721 1.0000 - 309 N 20.3060 -9.9490 28.1350 N.am 22 TYR32822 1.0000 - 310 HN 20.0217 -10.5734 27.3668 H 22 TYR32822 1.0000 - 311 CA 20.9840 -10.5110 29.2890 C.3 22 TYR32822 1.0000 - 312 HA 20.9667 -9.8202 30.1320 H 22 TYR32822 1.0000 - 313 C 22.4430 -10.8210 28.9750 C.2 22 TYR32822 1.0000 - 314 O 22.8060 -11.1140 27.8320 O.2 22 TYR32822 1.0000 - 315 CB 20.2570 -11.7690 29.7750 C.3 22 TYR32822 1.0000 - 316 HB1 20.8908 -12.4015 30.3965 H 22 TYR32822 1.0000 - 317 HB2 19.9124 -12.3943 28.9514 H 22 TYR32822 1.0000 - 318 CG 19.0320 -11.4440 30.6060 C.ar 22 TYR32822 1.0000 - 319 CD1 17.7950 -11.2260 30.0210 C.ar 22 TYR32822 1.0000 - 320 HD1 17.7008 -11.2920 28.9371 H 22 TYR32822 1.0000 - 321 CD2 19.1230 -11.3560 31.9890 C.ar 22 TYR32822 1.0000 - 322 HD2 20.0821 -11.5236 32.4790 H 22 TYR32822 1.0000 - 323 CE1 16.6740 -10.9260 30.7800 C.ar 22 TYR32822 1.0000 - 324 HE1 15.7121 -10.7552 30.2967 H 22 TYR32822 1.0000 - 325 CE2 18.0090 -11.0580 32.7490 C.ar 22 TYR32822 1.0000 - 326 HE2 18.0966 -10.9899 33.8333 H 22 TYR32822 1.0000 - 327 CZ 16.7870 -10.8460 32.1470 C.ar 22 TYR32822 1.0000 - 328 OH 15.7000 -10.5500 32.9390 O.3 22 TYR32822 1.0000 - 329 HH 15.6373 -9.5302 33.0697 H 22 TYR32822 1.0000 - 330 N 23.2310 -10.7230 30.0490 N.am 23 SER32923 1.0000 - 331 HN 22.8245 -10.3618 30.9238 H 23 SER32923 1.0000 - 332 CA 24.6290 -11.1000 30.0430 C.3 23 SER32923 1.0000 - 333 HA 25.1339 -10.6572 29.1845 H 23 SER32923 1.0000 - 334 C 24.7640 -12.6160 29.9630 C.2 23 SER32923 1.0000 - 335 O 23.8970 -13.3530 30.4350 O.2 23 SER32923 1.0000 - 336 CB 25.3430 -10.5760 31.2940 C.3 23 SER32923 1.0000 - 337 HB1 24.8739 -11.0122 32.1759 H 23 SER32923 1.0000 - 338 HB2 25.2542 -9.4900 31.3212 H 23 SER32923 1.0000 - 339 OG 26.7070 -10.9510 31.2330 O.3 23 SER32923 1.0000 - 340 HG 26.7811 -11.9282 30.9161 H 23 SER32923 1.0000 - 341 N 25.8470 -13.0960 29.3610 N.am 24 GLU33024 1.0000 - 342 HN 26.5992 -12.4584 29.0635 H 24 GLU33024 1.0000 - 343 CA 25.9650 -14.5280 29.1240 C.3 24 GLU33024 1.0000 - 344 HA 25.0848 -15.0692 29.4710 H 24 GLU33024 1.0000 - 345 C 27.1730 -15.1250 29.8470 C.2 24 GLU33024 1.0000 - 346 O 28.2870 -15.0930 29.3360 O.2 24 GLU33024 1.0000 - 347 CB 26.0370 -14.8220 27.6220 C.3 24 GLU33024 1.0000 - 348 HB1 26.8364 -15.5158 27.3617 H 24 GLU33024 1.0000 - 349 HB2 26.2131 -13.9297 27.0213 H 24 GLU33024 1.0000 - 350 CG 24.7580 -15.4420 27.0750 C.3 24 GLU33024 1.0000 - 351 HG1 23.8692 -14.8391 27.2611 H 24 GLU33024 1.0000 - 352 HG2 24.5336 -16.4204 27.4999 H 24 GLU33024 1.0000 - 353 CD 24.7850 -15.6570 25.5760 C.2 24 GLU33024 1.0000 - 354 OE1 25.1670 -16.7600 25.1230 O.co2 24 GLU33024 1.0000 - 355 OE2 24.4180 -14.7090 24.8470 O.co2 24 GLU33024 1.0000 - 356 N 26.8600 -15.6510 31.0150 N.am 25 TYR33125 1.0000 - 357 HN 25.8753 -15.5390 31.2957 H 25 TYR33125 1.0000 - 358 CA 27.6900 -16.3600 31.9590 C.3 25 TYR33125 1.0000 - 359 HA 28.4166 -16.9722 31.4249 H 25 TYR33125 1.0000 - 360 C 26.8210 -17.2640 32.8370 C.2 25 TYR33125 1.0000 - 361 O 25.7170 -16.8540 33.2070 O.2 25 TYR33125 1.0000 - 362 CB 28.4560 -15.3820 32.8620 C.3 25 TYR33125 1.0000 - 363 HB1 28.9338 -14.6187 32.2479 H 25 TYR33125 1.0000 - 364 HB2 29.2163 -15.9252 33.4233 H 25 TYR33125 1.0000 - 365 CG 27.4890 -14.7220 33.8280 C.ar 25 TYR33125 1.0000 - 366 CD1 27.4720 -15.0350 35.1780 C.ar 25 TYR33125 1.0000 - 367 HD1 28.1724 -15.7738 35.5675 H 25 TYR33125 1.0000 - 368 CD2 26.5830 -13.7840 33.3500 C.ar 25 TYR33125 1.0000 - 369 HD2 26.5776 -13.5291 32.2902 H 25 TYR33125 1.0000 - 370 CE1 26.5790 -14.4230 36.0370 C.ar 25 TYR33125 1.0000 - 371 HE1 26.5777 -14.6750 37.0975 H 25 TYR33125 1.0000 - 372 CE2 25.6910 -13.1730 34.2040 C.ar 25 TYR33125 1.0000 - 373 HE2 24.9853 -12.4366 33.8194 H 25 TYR33125 1.0000 - 374 CZ 25.6910 -13.4930 35.5450 C.ar 25 TYR33125 1.0000 - 375 OH 24.7910 -12.8720 36.3850 O.3 25 TYR33125 1.0000 - 376 HH 25.0039 -11.8654 36.4333 H 25 TYR33125 1.0000 - 377 N 27.2920 -18.4620 33.1650 N.am 26 ASP33226 1.0000 - 378 HN 28.2100 -18.7655 32.8098 H 26 ASP33226 1.0000 - 379 CA 26.5160 -19.3530 34.0270 C.3 26 ASP33226 1.0000 - 380 HA 25.5196 -19.4952 33.6087 H 26 ASP33226 1.0000 - 381 C 26.3920 -18.7440 35.4210 C.2 26 ASP33226 1.0000 - 382 O 27.3940 -18.5240 36.1000 O.2 26 ASP33226 1.0000 - 383 CB 27.1330 -20.7520 34.1100 C.3 26 ASP33226 1.0000 - 384 HB1 27.8837 -20.8192 34.8974 H 26 ASP33226 1.0000 - 385 HB2 27.6233 -21.0360 33.1789 H 26 ASP33226 1.0000 - 386 CG 26.0900 -21.8140 34.4020 C.2 26 ASP33226 1.0000 - 387 OD1 25.4600 -21.7400 35.4790 O.co2 26 ASP33226 1.0000 - 388 OD2 25.8790 -22.7280 33.5710 O.co2 26 ASP33226 1.0000 - 389 N 25.1510 -18.4800 35.8100 N.am 27 PRO33327 1.0000 - 390 CA 24.8620 -17.8280 37.0910 C.3 27 PRO33327 1.0000 - 391 HA 25.5949 -17.0510 37.3084 H 27 PRO33327 1.0000 - 392 C 24.8930 -18.8350 38.2370 C.2 27 PRO33327 1.0000 - 393 O 24.6050 -18.4940 39.3860 O.2 27 PRO33327 1.0000 - 394 CB 23.4510 -17.2920 36.8650 C.3 27 PRO33327 1.0000 - 395 HB1 23.6083 -16.3099 36.4191 H 27 PRO33327 1.0000 - 396 HB2 23.0138 -17.2660 37.8632 H 27 PRO33327 1.0000 - 397 CG 22.8230 -18.2940 35.9430 C.3 27 PRO33327 1.0000 - 398 HG1 22.0540 -17.7565 35.3883 H 27 PRO33327 1.0000 - 399 HG2 22.4093 -19.0758 36.5800 H 27 PRO33327 1.0000 - 400 CD 23.9240 -18.7960 35.0590 C.3 27 PRO33327 1.0000 - 401 HD1 23.8404 -19.8686 34.8839 H 27 PRO33327 1.0000 - 402 HD2 23.9208 -18.2955 34.0907 H 27 PRO33327 1.0000 - 403 N 25.2570 -20.0650 37.8890 N.am 28 THR33428 1.0000 - 404 HN 25.3908 -20.2530 36.8852 H 28 THR33428 1.0000 - 405 CA 25.4810 -21.1640 38.8090 C.3 28 THR33428 1.0000 - 406 HA 24.9125 -21.0110 39.7263 H 28 THR33428 1.0000 - 407 C 26.9660 -21.2640 39.1650 C.2 28 THR33428 1.0000 - 408 O 27.3240 -21.9130 40.1480 O.2 28 THR33428 1.0000 - 409 CB 25.0690 -22.5470 38.2650 C.3 28 THR33428 1.0000 - 410 HB 24.9699 -23.2830 39.0629 H 28 THR33428 1.0000 - 411 OG1 26.0530 -22.9880 37.3180 O.3 28 THR33428 1.0000 - 412 HG1 25.9904 -22.4144 36.4648 H 28 THR33428 1.0000 - 413 CG2 23.7360 -22.4940 37.5410 C.3 28 THR33428 1.0000 - 414 HG21 23.4819 -23.4881 37.1732 H 28 THR33428 1.0000 - 415 HG22 22.9620 -22.1527 38.2283 H 28 THR33428 1.0000 - 416 HG23 23.8055 -21.8031 36.7008 H 28 THR33428 1.0000 - 417 N 27.7880 -20.6210 38.3450 N.am 29 ARG33529 1.0000 - 418 HN 27.4040 -20.1173 37.5328 H 29 ARG33529 1.0000 - 419 CA 29.2310 -20.6180 38.5790 C.3 29 ARG33529 1.0000 - 420 HA 29.4929 -21.4460 39.2377 H 29 ARG33529 1.0000 - 421 C 29.6360 -19.3000 39.2310 C.2 29 ARG33529 1.0000 - 422 O 28.8900 -18.3200 39.1230 O.2 29 ARG33529 1.0000 - 423 CB 29.9730 -20.8880 37.2790 Du 29 ARG33529 1.0000 - 424 HB1 29.9681 -19.9883 36.6636 H 29 ARG33529 1.0000 - 425 HB2 31.0022 -21.1711 37.4995 H 29 ARG33529 1.0000 - 426 N 30.7860 -19.2620 39.8990 N.am 30 PRO33630 1.0000 - 427 CA 31.2120 -18.0750 40.6390 C.3 30 PRO33630 1.0000 - 428 HA 30.4110 -17.6480 41.2425 H 30 PRO33630 1.0000 - 429 C 31.6970 -16.9550 39.7220 C.2 30 PRO33630 1.0000 - 430 O 32.0780 -17.1740 38.5770 O.2 30 PRO33630 1.0000 - 431 CB 32.3910 -18.5820 41.4750 C.3 30 PRO33630 1.0000 - 432 HB1 32.0546 -18.9654 42.4383 H 30 PRO33630 1.0000 - 433 HB2 33.1088 -17.7846 41.6677 H 30 PRO33630 1.0000 - 434 CG 32.9680 -19.6590 40.6140 C.3 30 PRO33630 1.0000 - 435 HG1 33.5328 -20.2968 41.2939 H 30 PRO33630 1.0000 - 436 HG2 33.5936 -19.1401 39.8877 H 30 PRO33630 1.0000 - 437 CD 31.7820 -20.3480 39.9960 C.3 30 PRO33630 1.0000 - 438 HD1 32.0144 -20.7578 39.0131 H 30 PRO33630 1.0000 - 439 HD2 31.4147 -21.1646 40.6176 H 30 PRO33630 1.0000 - 440 N 31.6580 -15.7560 40.2910 N.am 31 PHE33731 1.0000 - 441 HN 31.4005 -15.6933 41.2863 H 31 PHE33731 1.0000 - 442 CA 31.9600 -14.5340 39.5790 C.3 31 PHE33731 1.0000 - 443 HA 31.6235 -14.5525 38.5424 H 31 PHE33731 1.0000 - 444 C 33.4460 -14.2330 39.5260 C.2 31 PHE33731 1.0000 - 445 O 33.8930 -13.3500 38.7950 O.2 31 PHE33731 1.0000 - 446 CB 31.2240 -13.3660 40.2520 C.3 31 PHE33731 1.0000 - 447 HB1 31.6984 -13.0733 41.1887 H 31 PHE33731 1.0000 - 448 HB2 30.1893 -13.6183 40.4842 H 31 PHE33731 1.0000 - 449 CG 31.1920 -12.1320 39.3660 C.ar 31 PHE33731 1.0000 - 450 CD1 30.5100 -12.1680 38.1630 C.ar 31 PHE33731 1.0000 - 451 HD1 29.9953 -13.0773 37.8527 H 31 PHE33731 1.0000 - 452 CD2 31.8460 -10.9780 39.7610 C.ar 31 PHE33731 1.0000 - 453 HD2 32.3877 -10.9568 40.7066 H 31 PHE33731 1.0000 - 454 CE1 30.4840 -11.0460 37.3560 C.ar 31 PHE33731 1.0000 - 455 HE1 29.9580 -11.0714 36.4016 H 31 PHE33731 1.0000 - 456 CE2 31.8140 -9.8530 38.9600 C.ar 31 PHE33731 1.0000 - 457 HE2 32.3265 -8.9423 39.2699 H 31 PHE33731 1.0000 - 458 CZ 31.1260 -9.8930 37.7620 C.ar 31 PHE33731 1.0000 - 459 HZ 31.0898 -9.0049 37.1310 H 31 PHE33731 1.0000 - 460 N 34.2570 -14.9530 40.3020 N.am 32 SER33832 1.0000 - 461 HN 33.8994 -15.7008 40.9134 H 32 SER33832 1.0000 - 462 CA 35.6850 -14.6240 40.2390 C.3 32 SER33832 1.0000 - 463 HA 35.8497 -13.5466 40.2537 H 32 SER33832 1.0000 - 464 C 36.3300 -15.1630 38.9660 C.2 32 SER33832 1.0000 - 465 O 37.4540 -14.7640 38.6460 O.2 32 SER33832 1.0000 - 466 CB 36.3910 -15.1620 41.4840 C.3 32 SER33832 1.0000 - 467 HB1 37.3547 -14.6638 41.5897 H 32 SER33832 1.0000 - 468 HB2 36.5390 -16.2362 41.3728 H 32 SER33832 1.0000 - 469 OG 35.5820 -14.9000 42.6270 O.3 32 SER33832 1.0000 - 470 HG 35.5653 -13.8868 42.8115 H 32 SER33832 1.0000 - 471 N 35.6160 -16.0380 38.2700 N.am 33 GLU33933 1.0000 - 472 HN 34.6495 -16.2081 38.5829 H 33 GLU33933 1.0000 - 473 CA 36.0710 -16.7740 37.1130 C.3 33 GLU33933 1.0000 - 474 HA 37.1539 -16.8782 37.1806 H 33 GLU33933 1.0000 - 475 C 35.7570 -16.1180 35.7740 C.2 33 GLU33933 1.0000 - 476 O 36.2980 -16.5460 34.7560 O.2 33 GLU33933 1.0000 - 477 CB 35.4190 -18.1680 37.0750 C.3 33 GLU33933 1.0000 - 478 HB1 34.4662 -18.1568 36.5457 H 33 GLU33933 1.0000 - 479 HB2 35.2219 -18.5520 38.0759 H 33 GLU33933 1.0000 - 480 CG 36.3040 -19.1900 36.3740 C.3 33 GLU33933 1.0000 - 481 HG1 37.3404 -18.8531 36.3513 H 33 GLU33933 1.0000 - 482 HG2 35.9754 -19.3459 35.3465 H 33 GLU33933 1.0000 - 483 CD 36.2570 -20.5280 37.0940 C.2 33 GLU33933 1.0000 - 484 OE1 35.1610 -21.1290 37.1000 O.co2 33 GLU33933 1.0000 - 485 OE2 37.2960 -20.9640 37.6380 O.co2 33 GLU33933 1.0000 - 486 N 34.8880 -15.1200 35.7830 N.am 34 ALA34034 1.0000 - 487 HN 34.4935 -14.7968 36.6779 H 34 ALA34034 1.0000 - 488 CA 34.4820 -14.4720 34.5400 C.3 34 ALA34034 1.0000 - 489 HA 34.6311 -15.1030 33.6638 H 34 ALA34034 1.0000 - 490 C 35.2510 -13.1880 34.2620 C.2 34 ALA34034 1.0000 - 491 O 35.5080 -12.3640 35.1390 O.2 34 ALA34034 1.0000 - 492 CB 32.9800 -14.1980 34.5760 C.3 34 ALA34034 1.0000 - 493 HB1 32.6761 -13.7140 33.6479 H 34 ALA34034 1.0000 - 494 HB2 32.4411 -15.1388 34.6879 H 34 ALA34034 1.0000 - 495 HB3 32.7493 -13.5453 35.4180 H 34 ALA34034 1.0000 - 496 N 35.6250 -13.0140 32.9970 N.am 35 SER34135 1.0000 - 497 HN 35.4764 -13.7718 32.3154 H 35 SER34135 1.0000 - 498 CA 36.2420 -11.7670 32.5610 C.3 35 SER34135 1.0000 - 499 HA 37.0007 -11.4670 33.2838 H 35 SER34135 1.0000 - 500 C 35.1750 -10.6830 32.4610 C.2 35 SER34135 1.0000 - 501 O 34.3140 -10.7690 31.5890 O.2 35 SER34135 1.0000 - 502 CB 36.9380 -11.9320 31.2140 C.3 35 SER34135 1.0000 - 503 HB1 36.2428 -12.1707 30.4091 H 35 SER34135 1.0000 - 504 HB2 37.6799 -12.7306 31.2202 H 35 SER34135 1.0000 - 505 OG 37.6230 -10.7620 30.8080 O.3 35 SER34135 1.0000 - 506 HG 38.5921 -10.7928 31.1556 H 35 SER34135 1.0000 - 507 N 35.2340 -9.6750 33.3310 N.am 36 MET34236 1.0000 - 508 HN 35.9525 -9.6403 34.0682 H 36 MET34236 1.0000 - 509 CA 34.2330 -8.6230 33.1900 C.3 36 MET34236 1.0000 - 510 HA 33.2188 -8.9938 33.3383 H 36 MET34236 1.0000 - 511 C 34.2600 -7.9800 31.8100 C.2 36 MET34236 1.0000 - 512 O 33.1840 -7.7140 31.2630 O.2 36 MET34236 1.0000 - 513 CB 34.3990 -7.5400 34.2590 C.3 36 MET34236 1.0000 - 514 HB1 35.2015 -6.8522 33.9924 H 36 MET34236 1.0000 - 515 HB2 34.6401 -7.9831 35.2253 H 36 MET34236 1.0000 - 516 CG 33.1140 -6.7310 34.4160 C.3 36 MET34236 1.0000 - 517 HG1 32.2197 -7.3479 34.3278 H 36 MET34236 1.0000 - 518 HG2 33.0205 -5.9473 33.6642 H 36 MET34236 1.0000 - 519 SD 33.0070 -5.9100 36.0200 S.3 36 MET34236 1.0000 - 520 CE 34.7340 -5.8810 36.4980 C.3 36 MET34236 1.0000 - 521 HE1 34.8339 -5.4025 37.4723 H 36 MET34236 1.0000 - 522 HE2 35.1131 -6.9014 36.5543 H 36 MET34236 1.0000 - 523 HE3 35.3068 -5.3214 35.7585 H 36 MET34236 1.0000 - 524 N 35.4380 -7.7290 31.2410 N.am 37 MET34337 1.0000 - 525 HN 36.3096 -8.0174 31.7080 H 37 MET34337 1.0000 - 526 CA 35.4890 -7.0430 29.9520 C.3 37 MET34337 1.0000 - 527 HA 34.9063 -6.1223 29.9839 H 37 MET34337 1.0000 - 528 C 34.9220 -7.9310 28.8480 C.2 37 MET34337 1.0000 - 529 O 34.2390 -7.4260 27.9560 O.2 37 MET34337 1.0000 - 530 CB 36.8960 -6.5930 29.5630 C.3 37 MET34337 1.0000 - 531 HB1 37.5357 -7.4102 29.2298 H 37 MET34337 1.0000 - 532 HB2 37.4400 -6.1176 30.3792 H 37 MET34337 1.0000 - 533 CG 36.9150 -5.5770 28.4220 C.3 37 MET34337 1.0000 - 534 HG1 36.3225 -5.8921 27.5631 H 37 MET34337 1.0000 - 535 HG2 37.9176 -5.3885 28.0381 H 37 MET34337 1.0000 - 536 SD 36.2610 -3.9620 28.9060 S.3 37 MET34337 1.0000 - 537 CE 35.9030 -3.2520 27.3040 C.3 37 MET34337 1.0000 - 538 HE1 35.4911 -2.2512 27.4334 H 37 MET34337 1.0000 - 539 HE2 36.8206 -3.1938 26.7185 H 37 MET34337 1.0000 - 540 HE3 35.1788 -3.8777 26.7823 H 37 MET34337 1.0000 - 541 N 35.2120 -9.2240 28.9440 N.am 38 GLY34438 1.0000 - 542 HN 35.8661 -9.5358 29.6760 H 38 GLY34438 1.0000 - 543 CA 34.6360 -10.2100 28.0500 C.3 38 GLY34438 1.0000 - 544 HA1 35.0200 -11.2065 28.2681 H 38 GLY34438 1.0000 - 545 HA2 34.8718 -9.9801 27.0109 H 38 GLY34438 1.0000 - 546 C 33.1180 -10.2520 28.1880 C.2 38 GLY34438 1.0000 - 547 O 32.4090 -10.2810 27.1750 O.2 38 GLY34438 1.0000 - 548 N 32.6330 -10.2470 29.4330 N.am 39 LEU34539 1.0000 - 549 HN 33.2853 -10.3127 30.2274 H 39 LEU34539 1.0000 - 550 CA 31.2070 -10.1510 29.6920 C.3 39 LEU34539 1.0000 - 551 HA 30.6463 -10.9738 29.2485 H 39 LEU34539 1.0000 - 552 C 30.5950 -8.8630 29.1320 C.2 39 LEU34539 1.0000 - 553 O 29.5400 -8.9100 28.5000 O.2 39 LEU34539 1.0000 - 554 CB 30.9560 -10.2060 31.1940 C.3 39 LEU34539 1.0000 - 555 HB1 30.0057 -9.7042 31.3764 H 39 LEU34539 1.0000 - 556 HB2 31.7866 -9.6890 31.6745 H 39 LEU34539 1.0000 - 557 CG 30.8510 -11.5560 31.8900 C.3 39 LEU34539 1.0000 - 558 HG 31.8327 -12.0295 31.9016 H 39 LEU34539 1.0000 - 559 CD1 30.3620 -11.3450 33.3200 C.3 39 LEU34539 1.0000 - 560 HD11 30.2847 -12.3084 33.8240 H 39 LEU34539 1.0000 - 561 HD12 31.0680 -10.7107 33.8561 H 39 LEU34539 1.0000 - 562 HD13 29.3836 -10.8649 33.3028 H 39 LEU34539 1.0000 - 563 CD2 29.9220 -12.4870 31.1360 C.3 39 LEU34539 1.0000 - 564 HD21 29.8656 -13.4437 31.6552 H 39 LEU34539 1.0000 - 565 HD22 28.9275 -12.0440 31.0827 H 39 LEU34539 1.0000 - 566 HD23 30.3040 -12.6436 30.1272 H 39 LEU34539 1.0000 - 567 N 31.2010 -7.7060 29.3330 N.am 40 LEU34640 1.0000 - 568 HN 32.0561 -7.7070 29.9072 H 40 LEU34640 1.0000 - 569 CA 30.7460 -6.4320 28.8010 C.3 40 LEU34640 1.0000 - 570 HA 29.6908 -6.2611 29.0144 H 40 LEU34640 1.0000 - 571 C 30.9180 -6.3610 27.2850 C.2 40 LEU34640 1.0000 - 572 O 30.0360 -5.8920 26.5590 O.2 40 LEU34640 1.0000 - 573 CB 31.5000 -5.2600 29.4300 C.3 40 LEU34640 1.0000 - 574 HB1 31.1294 -4.3463 28.9654 H 40 LEU34640 1.0000 - 575 HB2 32.5608 -5.4078 29.2275 H 40 LEU34640 1.0000 - 576 CG 31.3720 -5.0590 30.9430 C.3 40 LEU34640 1.0000 - 577 HG 31.6790 -5.9637 31.4677 H 40 LEU34640 1.0000 - 578 CD1 32.2560 -3.9050 31.3930 C.3 40 LEU34640 1.0000 - 579 HD11 32.1579 -3.7701 32.4702 H 40 LEU34640 1.0000 - 580 HD12 33.2950 -4.1256 31.1481 H 40 LEU34640 1.0000 - 581 HD13 31.9492 -2.9915 30.8836 H 40 LEU34640 1.0000 - 582 CD2 29.9220 -4.8550 31.3460 C.3 40 LEU34640 1.0000 - 583 HD21 29.8606 -4.7148 32.4252 H 40 LEU34640 1.0000 - 584 HD22 29.5250 -3.9736 30.8425 H 40 LEU34640 1.0000 - 585 HD23 29.3383 -5.7300 31.0600 H 40 LEU34640 1.0000 - 586 N 32.0610 -6.8410 26.7910 N.am 41 THR34741 1.0000 - 587 HN 32.7804 -7.2356 27.4136 H 41 THR34741 1.0000 - 588 CA 32.2670 -6.7930 25.3440 C.3 41 THR34741 1.0000 - 589 HA 32.2133 -5.7689 24.9746 H 41 THR34741 1.0000 - 590 C 31.2110 -7.6070 24.6150 C.2 41 THR34741 1.0000 - 591 O 30.6410 -7.1710 23.6210 O.2 41 THR34741 1.0000 - 592 CB 33.6510 -7.3270 24.9410 C.3 41 THR34741 1.0000 - 593 HB 33.7941 -8.3413 25.3137 H 41 THR34741 1.0000 - 594 OG1 34.6520 -6.4360 25.4440 O.3 41 THR34741 1.0000 - 595 HG1 35.4968 -6.5022 24.8585 H 41 THR34741 1.0000 - 596 CG2 33.7960 -7.3490 23.4280 C.3 41 THR34741 1.0000 - 597 HG21 34.7821 -7.7300 23.1625 H 41 THR34741 1.0000 - 598 HG22 33.0299 -7.9945 22.9984 H 41 THR34741 1.0000 - 599 HG23 33.6801 -6.3383 23.0366 H 41 THR34741 1.0000 - 600 N 30.9800 -8.8080 25.1320 N.am 42 ASN34842 1.0000 - 601 HN 31.4719 -9.0901 25.9919 H 42 ASN34842 1.0000 - 602 CA 30.0450 -9.7350 24.5080 C.3 42 ASN34842 1.0000 - 603 HA 30.2873 -9.9218 23.4618 H 42 ASN34842 1.0000 - 604 C 28.6160 -9.2160 24.5380 C.2 42 ASN34842 1.0000 - 605 O 27.8560 -9.4440 23.5910 O.2 42 ASN34842 1.0000 - 606 CB 30.1530 -11.1010 25.1980 C.3 42 ASN34842 1.0000 - 607 HB1 29.1833 -11.5964 25.2464 H 42 ASN34842 1.0000 - 608 HB2 30.5239 -10.9996 26.2179 H 42 ASN34842 1.0000 - 609 CG 31.1050 -12.0220 24.4500 C.2 42 ASN34842 1.0000 - 610 OD1 30.6670 -12.8410 23.6380 O.2 42 ASN34842 1.0000 - 611 ND2 32.4030 -11.8860 24.7120 N.am 42 ASN34842 1.0000 - 612 HD21 32.7192 -11.1869 25.3991 H 42 ASN34842 1.0000 - 613 HD22 33.0911 -12.4800 24.2277 H 42 ASN34842 1.0000 - 614 N 28.2590 -8.5240 25.6150 N.am 43 LEU34943 1.0000 - 615 HN 28.9258 -8.4611 26.3975 H 43 LEU34943 1.0000 - 616 CA 26.9770 -7.8510 25.7470 C.3 43 LEU34943 1.0000 - 617 HA 26.1675 -8.5651 25.5954 H 43 LEU34943 1.0000 - 618 C 26.8660 -6.7410 24.7060 C.2 43 LEU34943 1.0000 - 619 O 25.8860 -6.6220 23.9800 O.2 43 LEU34943 1.0000 - 620 CB 26.8420 -7.2710 27.1500 C.3 43 LEU34943 1.0000 - 621 HB1 27.4182 -6.3458 27.1644 H 43 LEU34943 1.0000 - 622 HB2 27.2449 -8.0146 27.8376 H 43 LEU34943 1.0000 - 623 CG 25.4730 -6.9050 27.7050 C.3 43 LEU34943 1.0000 - 624 HG 25.4650 -5.8372 27.9236 H 43 LEU34943 1.0000 - 625 CD1 24.3230 -7.1930 26.7520 C.3 43 LEU34943 1.0000 - 626 HD11 23.3817 -6.9050 27.2201 H 43 LEU34943 1.0000 - 627 HD12 24.4605 -6.6231 25.8331 H 43 LEU34943 1.0000 - 628 HD13 24.3015 -8.2576 26.5189 H 43 LEU34943 1.0000 - 629 CD2 25.2460 -7.6680 29.0100 C.3 43 LEU34943 1.0000 - 630 HD21 24.2671 -7.4122 29.4155 H 43 LEU34943 1.0000 - 631 HD22 25.2900 -8.7399 28.8171 H 43 LEU34943 1.0000 - 632 HD23 26.0188 -7.3968 29.7292 H 43 LEU34943 1.0000 - 633 N 27.8890 -5.9030 24.6180 N.am 44 ALA35044 1.0000 - 634 HN 28.7139 -6.0430 25.2188 H 44 ALA35044 1.0000 - 635 CA 27.8620 -4.7820 23.6790 C.3 44 ALA35044 1.0000 - 636 HA 27.0400 -4.0934 23.8745 H 44 ALA35044 1.0000 - 637 C 27.7040 -5.2350 22.2350 C.2 44 ALA35044 1.0000 - 638 O 26.9280 -4.7000 21.4350 O.2 44 ALA35044 1.0000 - 639 CB 29.1390 -3.9690 23.8890 C.3 44 ALA35044 1.0000 - 640 HB1 29.1491 -3.1232 23.2015 H 44 ALA35044 1.0000 - 641 HB2 29.1726 -3.6029 24.9151 H 44 ALA35044 1.0000 - 642 HB3 30.0074 -4.6003 23.7004 H 44 ALA35044 1.0000 - 643 N 28.4590 -6.2530 21.8410 N.am 45 ASP35145 1.0000 - 644 HN 29.1482 -6.6436 22.4993 H 45 ASP35145 1.0000 - 645 CA 28.3480 -6.8400 20.5070 C.3 45 ASP35145 1.0000 - 646 HA 28.6405 -6.1500 19.7155 H 45 ASP35145 1.0000 - 647 C 26.9340 -7.2810 20.1730 C.2 45 ASP35145 1.0000 - 648 O 26.4260 -7.0590 19.0770 O.2 45 ASP35145 1.0000 - 649 CB 29.3200 -8.0250 20.4270 C.3 45 ASP35145 1.0000 - 650 HB1 29.0564 -8.6624 19.5830 H 45 ASP35145 1.0000 - 651 HB2 29.2670 -8.6087 21.3460 H 45 ASP35145 1.0000 - 652 CG 30.7390 -7.5150 20.2420 C.2 45 ASP35145 1.0000 - 653 OD1 30.8550 -6.3030 19.9550 O.co2 45 ASP35145 1.0000 - 654 OD2 31.6940 -8.3000 20.3720 O.co2 45 ASP35145 1.0000 - 655 N 26.2170 -7.9290 21.0950 N.am 46 ARG35246 1.0000 - 656 HN 26.6056 -8.0871 22.0357 H 46 ARG35246 1.0000 - 657 CA 24.8830 -8.4110 20.7640 C.3 46 ARG35246 1.0000 - 658 HA 24.8692 -8.9384 19.8102 H 46 ARG35246 1.0000 - 659 C 23.8800 -7.2690 20.6590 C.2 46 ARG35246 1.0000 - 660 O 22.8740 -7.4630 19.9740 O.2 46 ARG35246 1.0000 - 661 CB 24.3100 -9.3850 21.7990 C.3 46 ARG35246 1.0000 - 662 HB1 23.2259 -9.2718 21.7944 H 46 ARG35246 1.0000 - 663 HB2 24.7305 -9.1209 22.7693 H 46 ARG35246 1.0000 - 664 CG 24.5950 -10.8570 21.5870 C.3 46 ARG35246 1.0000 - 665 HG1 25.6727 -11.0168 21.5523 H 46 ARG35246 1.0000 - 666 HG2 24.1488 -11.1814 20.6469 H 46 ARG35246 1.0000 - 667 CD 23.9980 -11.6610 22.7380 C.3 46 ARG35246 1.0000 - 668 HD1 23.8931 -12.7189 22.4974 H 46 ARG35246 1.0000 - 669 HD2 23.0047 -11.3117 23.0197 H 46 ARG35246 1.0000 - 670 NE 24.8150 -11.5950 23.9500 N.pl3 46 ARG35246 1.0000 - 671 HE 25.8285 -11.7649 23.8812 H 46 ARG35246 1.0000 - 672 CZ 24.2830 -11.3210 25.1400 C.cat 46 ARG35246 1.0000 - 673 NH1 22.9760 -11.1090 25.1650 N.pl3 46 ARG35246 1.0000 - 674 HH11 22.5064 -10.8925 26.0558 H 46 ARG35246 1.0000 - 675 HH12 22.4292 -11.1605 24.2937 H 46 ARG35246 1.0000 - 676 NH2 25.0300 -11.2650 26.2360 N.pl3 46 ARG35246 1.0000 - 677 HH21 24.5954 -11.0512 27.1450 H 46 ARG35246 1.0000 - 678 HH22 26.0441 -11.4354 26.1773 H 46 ARG35246 1.0000 - 679 N 24.1560 -6.1660 21.3550 N.am 47 GLU35347 1.0000 - 680 HN 25.0121 -6.1151 21.9255 H 47 GLU35347 1.0000 - 681 CA 23.2370 -5.0270 21.3050 C.3 47 GLU35347 1.0000 - 682 HA 22.2146 -5.3754 21.4513 H 47 GLU35347 1.0000 - 683 C 23.3470 -4.3410 19.9500 C.2 47 GLU35347 1.0000 - 684 O 22.4270 -3.7250 19.4170 O.2 47 GLU35347 1.0000 - 685 CB 23.5210 -4.0500 22.4400 C.3 47 GLU35347 1.0000 - 686 HB1 23.1166 -3.0766 22.1624 H 47 GLU35347 1.0000 - 687 HB2 24.6005 -3.9921 22.5791 H 47 GLU35347 1.0000 - 688 CG 22.9040 -4.4420 23.7760 C.3 47 GLU35347 1.0000 - 689 HG1 23.2724 -5.4017 24.1384 H 47 GLU35347 1.0000 - 690 HG2 21.8188 -4.5298 23.7230 H 47 GLU35347 1.0000 - 691 CD 23.1980 -3.4320 24.8670 C.2 47 GLU35347 1.0000 - 692 OE1 22.3830 -2.5100 25.0740 O.co2 47 GLU35347 1.0000 - 693 OE2 24.2570 -3.5530 25.5100 O.co2 47 GLU35347 1.0000 - 694 N 24.5410 -4.4740 19.3700 N.am 48 LEU35448 1.0000 - 695 HN 25.2710 -5.0608 19.7986 H 48 LEU35448 1.0000 - 696 CA 24.7920 -3.7700 18.1140 C.3 48 LEU35448 1.0000 - 697 HA 24.6902 -2.6919 18.2385 H 48 LEU35448 1.0000 - 698 C 23.8130 -4.2040 17.0340 C.2 48 LEU35448 1.0000 - 699 O 23.2870 -3.3960 16.2750 O.2 48 LEU35448 1.0000 - 700 CB 26.2390 -3.9910 17.6690 C.3 48 LEU35448 1.0000 - 701 HB1 26.3536 -5.0383 17.3896 H 48 LEU35448 1.0000 - 702 HB2 26.8943 -3.7412 18.5034 H 48 LEU35448 1.0000 - 703 CG 26.6740 -3.1410 16.4680 C.3 48 LEU35448 1.0000 - 704 HG 26.0177 -3.3246 15.6173 H 48 LEU35448 1.0000 - 705 CD1 26.6130 -1.6600 16.8190 C.3 48 LEU35448 1.0000 - 706 HD11 26.9242 -1.0688 15.9577 H 48 LEU35448 1.0000 - 707 HD12 25.5924 -1.3927 17.0928 H 48 LEU35448 1.0000 - 708 HD13 27.2787 -1.4572 17.6580 H 48 LEU35448 1.0000 - 709 CD2 28.0510 -3.5730 15.9960 C.3 48 LEU35448 1.0000 - 710 HD21 28.3510 -2.9639 15.1433 H 48 LEU35448 1.0000 - 711 HD22 28.7700 -3.4439 16.8050 H 48 LEU35448 1.0000 - 712 HD23 28.0219 -4.6217 15.7004 H 48 LEU35448 1.0000 - 713 N 23.5550 -5.5050 16.9620 N.am 49 VAL35549 1.0000 - 714 HN 24.0319 -6.1608 17.5971 H 49 VAL35549 1.0000 - 715 CA 22.5930 -6.0060 15.9800 C.3 49 VAL35549 1.0000 - 716 HA 22.9348 -5.8039 14.9649 H 49 VAL35549 1.0000 - 717 C 21.2460 -5.3450 16.1620 C.2 49 VAL35549 1.0000 - 718 O 20.6220 -4.8420 15.2310 O.2 49 VAL35549 1.0000 - 719 CB 22.4650 -7.5350 16.1290 C.3 49 VAL35549 1.0000 - 720 HB 21.7531 -7.7916 16.9135 H 49 VAL35549 1.0000 - 721 CG1 21.9860 -8.1660 14.8390 C.3 49 VAL35549 1.0000 - 722 HG11 21.9039 -9.2450 14.9703 H 49 VAL35549 1.0000 - 723 HG12 21.0107 -7.7575 14.5743 H 49 VAL35549 1.0000 - 724 HG13 22.6980 -7.9506 14.0423 H 49 VAL35549 1.0000 - 725 CG2 23.8140 -8.0870 16.5620 C.3 49 VAL35549 1.0000 - 726 HG21 23.7455 -9.1691 16.6735 H 49 VAL35549 1.0000 - 727 HG22 24.5643 -7.8466 15.8087 H 49 VAL35549 1.0000 - 728 HG23 24.1006 -7.6415 17.5146 H 49 VAL35549 1.0000 - 729 N 20.7870 -5.3400 17.4180 N.am 50 HIS35650 1.0000 - 730 HN 21.3282 -5.7755 18.1785 H 50 HIS35650 1.0000 - 731 CA 19.5030 -4.7040 17.6860 C.3 50 HIS35650 1.0000 - 732 HA 18.7087 -5.1034 17.0554 H 50 HIS35650 1.0000 - 733 C 19.5460 -3.2060 17.4400 C.2 50 HIS35650 1.0000 - 734 O 18.5190 -2.5860 17.1470 O.2 50 HIS35650 1.0000 - 735 CB 19.0850 -5.0260 19.1270 C.3 50 HIS35650 1.0000 - 736 HB1 18.1283 -4.5701 19.3819 H 50 HIS35650 1.0000 - 737 HB2 19.8153 -4.6633 19.8504 H 50 HIS35650 1.0000 - 738 CG 18.9420 -6.5030 19.3480 C.ar 50 HIS35650 1.0000 - 739 ND1 17.7250 -7.1400 19.3280 N.ar 50 HIS35650 1.0000 - 740 CD2 19.8640 -7.4730 19.5740 C.ar 50 HIS35650 1.0000 - 741 HD2 20.9429 -7.3348 19.6441 H 50 HIS35650 1.0000 - 742 CE1 17.8950 -8.4310 19.5380 C.ar 50 HIS35650 1.0000 - 743 HE1 17.1046 -9.1807 19.5735 H 50 HIS35650 1.0000 - 744 NE2 19.1860 -8.6610 19.6980 N.ar 50 HIS35650 1.0000 - 745 HE2 19.6134 -9.5793 19.8848 H 50 HIS35650 1.0000 - 746 N 20.7190 -2.5800 17.5480 N.am 51 MET35751 1.0000 - 747 HN 21.5786 -3.1074 17.7571 H 51 MET35751 1.0000 - 748 CA 20.7600 -1.1260 17.3630 C.3 51 MET35751 1.0000 - 749 HA 20.0021 -0.6457 17.9819 H 51 MET35751 1.0000 - 750 C 20.4950 -0.7720 15.9020 C.2 51 MET35751 1.0000 - 751 O 19.7620 0.1510 15.5820 O.2 51 MET35751 1.0000 - 752 CB 22.1030 -0.5620 17.8240 C.3 51 MET35751 1.0000 - 753 HB1 22.8944 -1.0978 17.2999 H 51 MET35751 1.0000 - 754 HB2 22.1828 -0.7118 18.9007 H 51 MET35751 1.0000 - 755 CG 22.3000 0.9250 17.5530 C.3 51 MET35751 1.0000 - 756 HG1 21.6692 1.5413 18.1936 H 51 MET35751 1.0000 - 757 HG2 22.0580 1.1853 16.5226 H 51 MET35751 1.0000 - 758 SD 24.0050 1.4400 17.8400 S.3 51 MET35751 1.0000 - 759 CE 24.3000 0.6950 19.4390 C.3 51 MET35751 1.0000 - 760 HE1 25.3162 0.9195 19.7631 H 51 MET35751 1.0000 - 761 HE2 23.5912 1.0959 20.1635 H 51 MET35751 1.0000 - 762 HE3 24.1727 -0.3851 19.3662 H 51 MET35751 1.0000 - 763 N 21.1030 -1.5460 15.0190 N.am 52 ILE35852 1.0000 - 764 HN 21.7291 -2.2808 15.3781 H 52 ILE35852 1.0000 - 765 CA 20.9510 -1.4340 13.5780 C.3 52 ILE35852 1.0000 - 766 HA 21.3184 -0.4816 13.1958 H 52 ILE35852 1.0000 - 767 C 19.5010 -1.5430 13.1410 C.2 52 ILE35852 1.0000 - 768 O 19.0480 -0.8400 12.2360 O.2 52 ILE35852 1.0000 - 769 CB 21.7970 -2.5380 12.9040 C.3 52 ILE35852 1.0000 - 770 HB 21.6382 -3.4931 13.4048 H 52 ILE35852 1.0000 - 771 CG1 23.3020 -2.3280 13.0810 C.3 52 ILE35852 1.0000 - 772 HG11 23.7891 -3.3006 13.0114 H 52 ILE35852 1.0000 - 773 HG12 23.4675 -1.8803 14.0609 H 52 ILE35852 1.0000 - 774 CG2 21.4060 -2.6820 11.4490 C.3 52 ILE35852 1.0000 - 775 HG21 22.0092 -3.4628 10.9857 H 52 ILE35852 1.0000 - 776 HG22 20.3515 -2.9494 11.3804 H 52 ILE35852 1.0000 - 777 HG23 21.5753 -1.7377 10.9316 H 52 ILE35852 1.0000 - 778 CD1 23.9510 -1.4280 12.0620 C.3 52 ILE35852 1.0000 - 779 HD11 25.0165 -1.3449 12.2761 H 52 ILE35852 1.0000 - 780 HD12 23.8128 -1.8475 11.0655 H 52 ILE35852 1.0000 - 781 HD13 23.4939 -0.4394 12.1061 H 52 ILE35852 1.0000 - 782 N 18.7380 -2.4230 13.7870 N.am 53 ASN35953 1.0000 - 783 HN 19.1556 -2.9947 14.5351 H 53 ASN35953 1.0000 - 784 CA 17.3310 -2.5980 13.4640 C.3 53 ASN35953 1.0000 - 785 HA 17.1909 -2.6770 12.3859 H 53 ASN35953 1.0000 - 786 C 16.5070 -1.4060 13.9700 C.2 53 ASN35953 1.0000 - 787 O 15.5740 -0.9710 13.2900 O.2 53 ASN35953 1.0000 - 788 CB 16.7350 -3.8620 14.0660 C.3 53 ASN35953 1.0000 - 789 HB1 15.6861 -3.8997 13.7720 H 53 ASN35953 1.0000 - 790 HB2 16.8436 -3.7900 15.1482 H 53 ASN35953 1.0000 - 791 CG 17.3360 -5.1860 13.6660 C.2 53 ASN35953 1.0000 - 792 OD1 18.1200 -5.3380 12.7300 O.2 53 ASN35953 1.0000 - 793 ND2 16.9590 -6.2200 14.4200 N.am 53 ASN35953 1.0000 - 794 HD21 16.3019 -6.0761 15.2000 H 53 ASN35953 1.0000 - 795 HD22 17.3250 -7.1622 14.2221 H 53 ASN35953 1.0000 - 796 N 16.8740 -0.9330 15.1570 N.am 54 TRP36054 1.0000 - 797 HN 17.6365 -1.3986 15.6696 H 54 TRP36054 1.0000 - 798 CA 16.2210 0.2330 15.7530 C.3 54 TRP36054 1.0000 - 799 HA 15.1618 0.0324 15.9144 H 54 TRP36054 1.0000 - 800 C 16.3520 1.4360 14.8370 C.2 54 TRP36054 1.0000 - 801 O 15.4310 2.1910 14.5330 O.2 54 TRP36054 1.0000 - 802 CB 16.8560 0.5190 17.1140 C.3 54 TRP36054 1.0000 - 803 HB1 17.9342 0.3949 17.0134 H 54 TRP36054 1.0000 - 804 HB2 16.4463 -0.1924 17.8311 H 54 TRP36054 1.0000 - 805 CG 16.6210 1.8870 17.6690 C.ar 54 TRP36054 1.0000 - 806 CD1 15.5140 2.3280 18.3290 C.ar 54 TRP36054 1.0000 - 807 HD1 14.6324 1.7228 18.5404 H 54 TRP36054 1.0000 - 808 CD2 17.5210 2.9980 17.6220 C.ar 54 TRP36054 1.0000 - 809 NE1 15.6680 3.6480 18.6910 N.ar 54 TRP36054 1.0000 - 810 HE1 14.9733 4.2157 19.1970 H 54 TRP36054 1.0000 - 811 CE2 16.8960 4.0820 18.2680 C.ar 54 TRP36054 1.0000 - 812 CE3 18.8000 3.1750 17.0890 C.ar 54 TRP36054 1.0000 - 813 HE3 19.3114 2.3565 16.5824 H 54 TRP36054 1.0000 - 814 CZ2 17.5030 5.3340 18.4010 C.ar 54 TRP36054 1.0000 - 815 HZ2 17.0048 6.1617 18.9057 H 54 TRP36054 1.0000 - 816 CZ3 19.4010 4.4110 17.2190 C.ar 54 TRP36054 1.0000 - 817 HZ3 20.3992 4.5656 16.8094 H 54 TRP36054 1.0000 - 818 CH2 18.7550 5.4670 17.8650 C.ar 54 TRP36054 1.0000 - 819 HH2 19.2640 6.4275 17.9448 H 54 TRP36054 1.0000 - 820 N 17.5930 1.6090 14.3700 N.am 55 ALA36155 1.0000 - 821 HN 18.3246 0.9109 14.5655 H 55 ALA36155 1.0000 - 822 CA 17.9000 2.7980 13.5800 C.3 55 ALA36155 1.0000 - 823 HA 17.6452 3.6989 14.1381 H 55 ALA36155 1.0000 - 824 C 17.1060 2.7890 12.2830 C.2 55 ALA36155 1.0000 - 825 O 16.7490 3.8470 11.7610 O.2 55 ALA36155 1.0000 - 826 CB 19.3980 2.8960 13.3460 C.3 55 ALA36155 1.0000 - 827 HB1 19.6166 3.7860 12.7559 H 55 ALA36155 1.0000 - 828 HB2 19.9125 2.9609 14.3047 H 55 ALA36155 1.0000 - 829 HB3 19.7410 2.0115 12.8092 H 55 ALA36155 1.0000 - 830 N 16.8200 1.6060 11.7470 N.am 56 LYS36256 1.0000 - 831 HN 17.1318 0.7323 12.1946 H 56 LYS36256 1.0000 - 832 CA 16.0470 1.5810 10.4990 C.3 56 LYS36256 1.0000 - 833 HA 16.4946 2.2726 9.7853 H 56 LYS36256 1.0000 - 834 C 14.6120 2.0000 10.7890 C.2 56 LYS36256 1.0000 - 835 O 13.8740 2.3860 9.8780 O.2 56 LYS36256 1.0000 - 836 CB 16.0910 0.2110 9.8310 C.3 56 LYS36256 1.0000 - 837 HB1 15.5592 0.1771 8.8801 H 56 LYS36256 1.0000 - 838 HB2 15.6486 -0.5794 10.4374 H 56 LYS36256 1.0000 - 839 CG 17.5070 -0.2640 9.5190 C.3 56 LYS36256 1.0000 - 840 HG1 18.0197 -0.6036 10.4189 H 56 LYS36256 1.0000 - 841 HG2 18.1068 0.5342 9.0818 H 56 LYS36256 1.0000 - 842 CD 17.4990 -1.4210 8.5340 C.3 56 LYS36256 1.0000 - 843 HD1 16.7154 -1.3292 7.7819 H 56 LYS36256 1.0000 - 844 HD2 17.3400 -2.3851 9.0171 H 56 LYS36256 1.0000 - 845 CE 18.8030 -1.5480 7.7660 C.3 56 LYS36256 1.0000 - 846 HE1 18.8521 -2.4280 7.1247 H 56 LYS36256 1.0000 - 847 HE2 19.6842 -1.6186 8.4037 H 56 LYS36256 1.0000 - 848 NZ 19.0810 -0.3990 6.8580 N.4 56 LYS36256 1.0000 - 849 HZ1 19.9765 -0.5530 6.3729 H 56 LYS36256 1.0000 - 850 HZ2 18.3244 -0.3185 6.1638 H 56 LYS36256 1.0000 - 851 HZ3 19.1345 0.4696 7.4090 H 56 LYS36256 1.0000 - 852 N 14.2230 1.9460 12.0700 N.am 57 ARG36357 1.0000 - 853 HN 14.8663 1.6465 12.8166 H 57 ARG36357 1.0000 - 854 CA 12.8360 2.3340 12.3600 C.3 57 ARG36357 1.0000 - 855 HA 12.1872 2.2437 11.4888 H 57 ARG36357 1.0000 - 856 C 12.7220 3.7730 12.8290 C.2 57 ARG36357 1.0000 - 857 O 11.6280 4.2320 13.1410 O.2 57 ARG36357 1.0000 - 858 CB 12.2430 1.3670 13.3870 C.3 57 ARG36357 1.0000 - 859 HB1 11.1829 1.5686 13.5410 H 57 ARG36357 1.0000 - 860 HB2 12.7497 1.4641 14.3472 H 57 ARG36357 1.0000 - 861 CG 12.3890 -0.0850 12.9150 C.3 57 ARG36357 1.0000 - 862 HG1 13.4495 -0.3233 12.8328 H 57 ARG36357 1.0000 - 863 HG2 11.9051 -0.1896 11.9439 H 57 ARG36357 1.0000 - 864 CD 11.7230 -1.0030 13.9340 C.3 57 ARG36357 1.0000 - 865 HD1 12.4299 -1.2250 14.7334 H 57 ARG36357 1.0000 - 866 HD2 11.4225 -1.9279 13.4417 H 57 ARG36357 1.0000 - 867 NE 10.5400 -0.3310 14.4910 N.pl3 57 ARG36357 1.0000 - 868 HE 10.5122 0.6984 14.5119 H 57 ARG36357 1.0000 - 869 CZ 9.5040 -1.0160 14.9690 C.cat 57 ARG36357 1.0000 - 870 NH1 9.5680 -2.3420 14.9280 N.pl3 57 ARG36357 1.0000 - 871 HH11 8.7857 -2.9067 15.2885 H 57 ARG36357 1.0000 - 872 HH12 10.3999 -2.8055 14.5356 H 57 ARG36357 1.0000 - 873 NH2 8.4430 -0.3970 15.4690 N.pl3 57 ARG36357 1.0000 - 874 HH21 7.6513 -0.9455 15.8341 H 57 ARG36357 1.0000 - 875 HH22 8.4107 0.6322 15.4923 H 57 ARG36357 1.0000 - 876 N 13.8530 4.4810 12.8740 N.am 58 VAL36458 1.0000 - 877 HN 14.7556 4.0193 12.6920 H 58 VAL36458 1.0000 - 878 CA 13.8140 5.9060 13.1800 C.3 58 VAL36458 1.0000 - 879 HA 13.1022 6.0793 13.9871 H 58 VAL36458 1.0000 - 880 C 13.3800 6.6740 11.9350 C.2 58 VAL36458 1.0000 - 881 O 13.9890 6.5340 10.8720 O.2 58 VAL36458 1.0000 - 882 CB 15.1710 6.4410 13.6660 C.3 58 VAL36458 1.0000 - 883 HB 15.9611 6.1435 12.9766 H 58 VAL36458 1.0000 - 884 CG1 15.1380 7.9570 13.7460 C.3 58 VAL36458 1.0000 - 885 HG11 16.1044 8.3243 14.0913 H 58 VAL36458 1.0000 - 886 HG12 14.9247 8.3689 12.7596 H 58 VAL36458 1.0000 - 887 HG13 14.3611 8.2677 14.4446 H 58 VAL36458 1.0000 - 888 CG2 15.5290 5.8320 15.0160 C.3 58 VAL36458 1.0000 - 889 HG21 16.4922 6.2206 15.3465 H 58 VAL36458 1.0000 - 890 HG22 14.7630 6.0914 15.7468 H 58 VAL36458 1.0000 - 891 HG23 15.5882 4.7477 14.9218 H 58 VAL36458 1.0000 - 892 N 12.3340 7.4670 12.0840 N.am 59 PRO36559 1.0000 - 893 CA 11.8070 8.2700 10.9770 C.3 59 PRO36559 1.0000 - 894 HA 11.2910 7.6678 10.2292 H 59 PRO36559 1.0000 - 895 C 12.8980 9.0280 10.2290 C.2 59 PRO36559 1.0000 - 896 O 13.5920 9.8610 10.8110 O.2 59 PRO36559 1.0000 - 897 CB 10.9040 9.2650 11.7060 C.3 59 PRO36559 1.0000 - 898 HB1 10.0887 9.5971 11.0632 H 59 PRO36559 1.0000 - 899 HB2 11.4645 10.1464 12.0175 H 59 PRO36559 1.0000 - 900 CG 10.4030 8.4820 12.8790 C.3 59 PRO36559 1.0000 - 901 HG1 9.5744 7.8863 12.4959 H 59 PRO36559 1.0000 - 902 HG2 10.0944 9.2267 13.6127 H 59 PRO36559 1.0000 - 903 CD 11.5720 7.6510 13.3320 C.3 59 PRO36559 1.0000 - 904 HD1 12.1693 8.1602 14.0883 H 59 PRO36559 1.0000 - 905 HD2 11.2585 6.6937 13.7484 H 59 PRO36559 1.0000 - 906 N 13.0540 8.7440 8.9450 N.am 60 GLY36660 1.0000 - 907 HN 12.4770 7.9938 8.5386 H 60 GLY36660 1.0000 - 908 CA 13.9920 9.4310 8.0810 C.3 60 GLY36660 1.0000 - 909 HA1 14.1913 10.4131 8.5097 H 60 GLY36660 1.0000 - 910 HA2 13.5383 9.5246 7.0943 H 60 GLY36660 1.0000 - 911 C 15.3160 8.7400 7.9040 C.2 60 GLY36660 1.0000 - 912 O 16.0930 9.0330 6.9930 O.2 60 GLY36660 1.0000 - 913 N 15.6270 7.7890 8.7930 N.am 61 PHE36761 1.0000 - 914 HN 14.9545 7.4882 9.5128 H 61 PHE36761 1.0000 - 915 CA 16.9530 7.1970 8.7020 C.3 61 PHE36761 1.0000 - 916 HA 17.7465 7.9440 8.6818 H 61 PHE36761 1.0000 - 917 C 17.1350 6.3560 7.4490 C.2 61 PHE36761 1.0000 - 918 O 18.2420 6.3580 6.9050 O.2 61 PHE36761 1.0000 - 919 CB 17.2410 6.3210 9.9280 C.3 61 PHE36761 1.0000 - 920 HB1 16.5721 5.4628 9.9915 H 61 PHE36761 1.0000 - 921 HB2 17.1298 6.8677 10.8644 H 61 PHE36761 1.0000 - 922 CG 18.6560 5.7630 9.9220 C.ar 61 PHE36761 1.0000 - 923 CD1 19.7180 6.5880 10.2480 C.ar 61 PHE36761 1.0000 - 924 HD1 19.5388 7.6341 10.4963 H 61 PHE36761 1.0000 - 925 CD2 18.8970 4.4400 9.6080 C.ar 61 PHE36761 1.0000 - 926 HD2 18.0636 3.7871 9.3487 H 61 PHE36761 1.0000 - 927 CE1 21.0070 6.0860 10.2590 C.ar 61 PHE36761 1.0000 - 928 HE1 21.8418 6.7402 10.5106 H 61 PHE36761 1.0000 - 929 CE2 20.1830 3.9350 9.6190 C.ar 61 PHE36761 1.0000 - 930 HE2 20.3630 2.8903 9.3656 H 61 PHE36761 1.0000 - 931 CZ 21.2410 4.7610 9.9530 C.ar 61 PHE36761 1.0000 - 932 HZ 22.2568 4.3663 9.9744 H 61 PHE36761 1.0000 - 933 N 16.1030 5.6390 6.9960 N.am 62 VAL36862 1.0000 - 934 HN 15.1796 5.6984 7.4484 H 62 VAL36862 1.0000 - 935 CA 16.3190 4.7620 5.8340 C.3 62 VAL36862 1.0000 - 936 HA 17.2956 4.2780 5.8325 H 62 VAL36862 1.0000 - 937 C 16.2310 5.4940 4.4970 C.2 62 VAL36862 1.0000 - 938 O 16.6100 4.9320 3.4700 O.2 62 VAL36862 1.0000 - 939 CB 15.3330 3.5770 5.7810 C.3 62 VAL36862 1.0000 - 940 HB 15.1674 3.2722 4.7477 H 62 VAL36862 1.0000 - 941 CG1 15.8930 2.3940 6.5570 C.3 62 VAL36862 1.0000 - 942 HG11 15.1885 1.5634 6.5127 H 62 VAL36862 1.0000 - 943 HG12 16.8428 2.0879 6.1184 H 62 VAL36862 1.0000 - 944 HG13 16.0494 2.6820 7.5966 H 62 VAL36862 1.0000 - 945 CG2 13.9680 3.9920 6.3080 C.3 62 VAL36862 1.0000 - 946 HG21 13.2867 3.1424 6.2624 H 62 VAL36862 1.0000 - 947 HG22 14.0630 4.3258 7.3413 H 62 VAL36862 1.0000 - 948 HG23 13.5747 4.8056 5.6986 H 62 VAL36862 1.0000 - 949 N 15.7560 6.7310 4.5110 N.am 63 ASP36963 1.0000 - 950 HN 15.3953 7.1179 5.3948 H 63 ASP36963 1.0000 - 951 CA 15.7290 7.5580 3.3160 C.3 63 ASP36963 1.0000 - 952 HA 15.3061 7.0234 2.4654 H 63 ASP36963 1.0000 - 953 C 17.1250 8.0100 2.9130 C.2 63 ASP36963 1.0000 - 954 O 17.3020 8.5320 1.8190 O.2 63 ASP36963 1.0000 - 955 CB 14.8430 8.7890 3.5480 C.3 63 ASP36963 1.0000 - 956 HB1 14.8647 9.4122 2.6540 H 63 ASP36963 1.0000 - 957 HB2 15.2298 9.3456 4.4017 H 63 ASP36963 1.0000 - 958 CG 13.4280 8.3280 3.8260 C.2 63 ASP36963 1.0000 - 959 OD1 13.1020 7.2030 3.3850 O.co2 63 ASP36963 1.0000 - 960 OD2 12.6830 9.0700 4.4890 O.co2 63 ASP36963 1.0000 - 961 N 18.0680 7.8070 3.8150 N.am 64 LEU37064 1.0000 - 962 HN 17.7820 7.4201 4.7257 H 64 LEU37064 1.0000 - 963 CA 19.4770 8.0890 3.6170 C.3 64 LEU37064 1.0000 - 964 HA 19.6055 9.0437 3.1070 H 64 LEU37064 1.0000 - 965 C 20.1260 6.9940 2.7690 C.2 64 LEU37064 1.0000 - 966 O 19.6000 5.8850 2.6200 O.2 64 LEU37064 1.0000 - 967 CB 20.2080 8.1740 4.9560 C.3 64 LEU37064 1.0000 - 968 HB1 21.2740 8.2271 4.7350 H 64 LEU37064 1.0000 - 969 HB2 19.9550 7.2735 5.5156 H 64 LEU37064 1.0000 - 970 CG 19.9180 9.3430 5.8940 C.3 64 LEU37064 1.0000 - 971 HG 18.8562 9.3772 6.1379 H 64 LEU37064 1.0000 - 972 CD1 20.7100 9.1920 7.1860 C.3 64 LEU37064 1.0000 - 973 HD11 20.4937 10.0323 7.8457 H 64 LEU37064 1.0000 - 974 HD12 20.4279 8.2617 7.6791 H 64 LEU37064 1.0000 - 975 HD13 21.7760 9.1737 6.9593 H 64 LEU37064 1.0000 - 976 CD2 20.2530 10.6900 5.2620 C.3 64 LEU37064 1.0000 - 977 HD21 20.0292 11.4892 5.9686 H 64 LEU37064 1.0000 - 978 HD22 21.3121 10.7183 5.0057 H 64 LEU37064 1.0000 - 979 HD23 19.6575 10.8265 4.3593 H 64 LEU37064 1.0000 - 980 N 21.2890 7.3100 2.2170 N.am 65 THR37165 1.0000 - 981 HN 21.6474 8.2710 2.3118 H 65 THR37165 1.0000 - 982 CA 22.0700 6.3280 1.4800 C.3 65 THR37165 1.0000 - 983 HA 21.4356 5.7913 0.7746 H 65 THR37165 1.0000 - 984 C 22.6930 5.3190 2.4380 C.2 65 THR37165 1.0000 - 985 O 22.9400 5.6320 3.6060 O.2 65 THR37165 1.0000 - 986 CB 23.2030 6.9980 0.6850 C.3 65 THR37165 1.0000 - 987 HB 23.6301 6.3033 -0.0383 H 65 THR37165 1.0000 - 988 OG1 24.1880 7.4650 1.6120 O.3 65 THR37165 1.0000 - 989 HG1 24.7415 8.2163 1.1761 H 65 THR37165 1.0000 - 990 CG2 22.6870 8.2080 -0.0690 C.3 65 THR37165 1.0000 - 991 HG21 23.5050 8.6666 -0.6245 H 65 THR37165 1.0000 - 992 HG22 21.9058 7.8982 -0.7632 H 65 THR37165 1.0000 - 993 HG23 22.2786 8.9303 0.6379 H 65 THR37165 1.0000 - 994 N 22.9480 4.1100 1.9550 N.am 66 LEU37266 1.0000 - 995 HN 22.7225 3.8861 0.9753 H 66 LEU37266 1.0000 - 996 CA 23.5500 3.0980 2.8190 C.3 66 LEU37266 1.0000 - 997 HA 22.8801 2.8367 3.6382 H 66 LEU37266 1.0000 - 998 C 24.8570 3.6040 3.4230 C.2 66 LEU37266 1.0000 - 999 O 25.0980 3.4860 4.6270 O.2 66 LEU37266 1.0000 - 1000 CB 23.7790 1.8090 2.0350 C.3 66 LEU37266 1.0000 - 1001 HB1 24.3655 1.1411 2.6659 H 66 LEU37266 1.0000 - 1002 HB2 24.3183 2.0703 1.1245 H 66 LEU37266 1.0000 - 1003 CG 22.5460 1.0230 1.5990 C.3 66 LEU37266 1.0000 - 1004 HG 22.2661 1.3071 0.5846 H 66 LEU37266 1.0000 - 1005 CD1 22.8460 -0.4700 1.6340 C.3 66 LEU37266 1.0000 - 1006 HD11 21.9621 -1.0262 1.3218 H 66 LEU37266 1.0000 - 1007 HD12 23.6716 -0.6912 0.9575 H 66 LEU37266 1.0000 - 1008 HD13 23.1193 -0.7625 2.6478 H 66 LEU37266 1.0000 - 1009 CD2 21.3370 1.3440 2.4600 C.3 66 LEU37266 1.0000 - 1010 HD21 20.4810 0.7634 2.1161 H 66 LEU37266 1.0000 - 1011 HD22 21.5526 1.0922 3.4984 H 66 LEU37266 1.0000 - 1012 HD23 21.1084 2.4071 2.3844 H 66 LEU37266 1.0000 - 1013 N 25.7190 4.1740 2.5840 N.am 67 HIS37367 1.0000 - 1014 HN 25.4925 4.2208 1.5803 H 67 HIS37367 1.0000 - 1015 CA 26.9730 4.7310 3.0590 C.3 67 HIS37367 1.0000 - 1016 HA 27.6367 3.9548 3.4401 H 67 HIS37367 1.0000 - 1017 C 26.7490 5.7320 4.1880 C.2 67 HIS37367 1.0000 - 1018 O 27.4740 5.7120 5.1880 O.2 67 HIS37367 1.0000 - 1019 CB 27.7220 5.3810 1.8940 C.3 67 HIS37367 1.0000 - 1020 HB1 27.0001 5.9268 1.2865 H 67 HIS37367 1.0000 - 1021 HB2 28.1970 4.5918 1.3112 H 67 HIS37367 1.0000 - 1022 CG 28.7910 6.3470 2.3030 C.ar 67 HIS37367 1.0000 - 1023 ND1 30.0770 5.9640 2.6140 N.ar 67 HIS37367 1.0000 - 1024 CD2 28.7740 7.6950 2.4490 C.ar 67 HIS37367 1.0000 - 1025 HD2 27.9161 8.3470 2.2844 H 67 HIS37367 1.0000 - 1026 CE1 30.8010 7.0230 2.9350 C.ar 67 HIS37367 1.0000 - 1027 HE1 31.8513 7.0153 3.2264 H 67 HIS37367 1.0000 - 1028 NE2 30.0290 8.0940 2.8410 N.ar 67 HIS37367 1.0000 - 1029 HE2 30.3201 9.0638 3.0300 H 67 HIS37367 1.0000 - 1030 N 25.7600 6.6150 4.0610 N.am 68 ASP37468 1.0000 - 1031 HN 25.1481 6.5909 3.2328 H 68 ASP37468 1.0000 - 1032 CA 25.5470 7.6180 5.1020 C.3 68 ASP37468 1.0000 - 1033 HA 26.4677 8.1506 5.3404 H 68 ASP37468 1.0000 - 1034 C 25.0420 6.9870 6.3940 C.2 68 ASP37468 1.0000 - 1035 O 25.3990 7.4430 7.4760 O.2 68 ASP37468 1.0000 - 1036 CB 24.5390 8.6900 4.6710 C.3 68 ASP37468 1.0000 - 1037 HB1 24.1461 9.2165 5.5408 H 68 ASP37468 1.0000 - 1038 HB2 23.7041 8.2364 4.1369 H 68 ASP37468 1.0000 - 1039 CG 25.2000 9.7040 3.7550 C.2 68 ASP37468 1.0000 - 1040 OD1 26.4460 9.6670 3.6640 O.co2 68 ASP37468 1.0000 - 1041 OD2 24.4770 10.5190 3.1500 O.co2 68 ASP37468 1.0000 - 1042 N 24.2110 5.9680 6.2390 N.am 69 GLN37569 1.0000 - 1043 HN 23.9444 5.6670 5.2907 H 69 GLN37569 1.0000 - 1044 CA 23.6690 5.2670 7.3990 C.3 69 GLN37569 1.0000 - 1045 HA 23.1584 5.9737 8.0532 H 69 GLN37569 1.0000 - 1046 C 24.8040 4.5940 8.1770 C.2 69 GLN37569 1.0000 - 1047 O 24.7840 4.6310 9.4120 O.2 69 GLN37569 1.0000 - 1048 CB 22.6280 4.2610 6.9600 C.3 69 GLN37569 1.0000 - 1049 HB1 22.3930 3.6278 7.8155 H 69 GLN37569 1.0000 - 1050 HB2 23.0520 3.6749 6.1446 H 69 GLN37569 1.0000 - 1051 CG 21.3140 4.8380 6.4580 C.3 69 GLN37569 1.0000 - 1052 HG1 21.5112 5.5626 5.6680 H 69 GLN37569 1.0000 - 1053 HG2 20.7941 5.3314 7.2792 H 69 GLN37569 1.0000 - 1054 CD 20.4400 3.7160 5.9080 C.2 69 GLN37569 1.0000 - 1055 OE1 20.2650 2.6930 6.5570 O.2 69 GLN37569 1.0000 - 1056 NE2 19.9040 3.9000 4.7100 N.am 69 GLN37569 1.0000 - 1057 HE21 20.0769 4.7766 4.1976 H 69 GLN37569 1.0000 - 1058 HE22 19.3146 3.1663 4.2913 H 69 GLN37569 1.0000 - 1059 N 25.7740 4.0110 7.4760 N.am 70 VAL37670 1.0000 - 1060 HN 25.7001 4.0177 6.4487 H 70 VAL37670 1.0000 - 1061 CA 26.9340 3.3640 8.0750 C.3 70 VAL37670 1.0000 - 1062 HA 26.6324 2.6150 8.8072 H 70 VAL37670 1.0000 - 1063 C 27.8270 4.3820 8.7900 C.2 70 VAL37670 1.0000 - 1064 O 28.3430 4.0900 9.8670 O.2 70 VAL37670 1.0000 - 1065 CB 27.7990 2.6010 7.0540 C.3 70 VAL37670 1.0000 - 1066 HB 28.2119 3.2809 6.3088 H 70 VAL37670 1.0000 - 1067 CG1 28.9610 1.8970 7.7440 C.3 70 VAL37670 1.0000 - 1068 HG11 29.5567 1.3655 7.0019 H 70 VAL37670 1.0000 - 1069 HG12 29.5847 2.6343 8.2495 H 70 VAL37670 1.0000 - 1070 HG13 28.5740 1.1869 8.4748 H 70 VAL37670 1.0000 - 1071 CG2 26.9650 1.5870 6.2920 C.3 70 VAL37670 1.0000 - 1072 HG21 27.5967 1.0602 5.5768 H 70 VAL37670 1.0000 - 1073 HG22 26.5341 0.8709 6.9917 H 70 VAL37670 1.0000 - 1074 HG23 26.1645 2.1007 5.7596 H 70 VAL37670 1.0000 - 1075 N 28.0010 5.5500 8.1750 N.am 71 HIS37771 1.0000 - 1076 HN 27.5710 5.6823 7.2484 H 71 HIS37771 1.0000 - 1077 CA 28.7600 6.6400 8.7380 C.3 71 HIS37771 1.0000 - 1078 HA 29.7867 6.3495 8.9605 H 71 HIS37771 1.0000 - 1079 C 28.1480 7.1480 10.0470 C.2 71 HIS37771 1.0000 - 1080 O 28.8870 7.3540 11.0050 O.2 71 HIS37771 1.0000 - 1081 CB 28.8430 7.8190 7.7520 C.3 71 HIS37771 1.0000 - 1082 HB1 27.8471 8.1244 7.4310 H 71 HIS37771 1.0000 - 1083 HB2 29.4157 7.5422 6.8668 H 71 HIS37771 1.0000 - 1084 CG 29.5130 9.0030 8.3930 C.ar 71 HIS37771 1.0000 - 1085 ND1 30.8780 9.0940 8.5340 N.ar 71 HIS37771 1.0000 - 1086 CD2 29.0250 10.1300 8.9510 C.ar 71 HIS37771 1.0000 - 1087 HD2 27.9721 10.3988 9.0367 H 71 HIS37771 1.0000 - 1088 CE1 31.2010 10.2260 9.1330 C.ar 71 HIS37771 1.0000 - 1089 HE1 32.2108 10.5603 9.3708 H 71 HIS37771 1.0000 - 1090 NE2 30.0880 10.8790 9.3920 N.ar 71 HIS37771 1.0000 - 1091 HE2 30.0248 11.7995 9.8497 H 71 HIS37771 1.0000 - 1092 N 26.8370 7.3510 10.0880 N.am 72 LEU37872 1.0000 - 1093 HN 26.2763 7.1438 9.2492 H 72 LEU37872 1.0000 - 1094 CA 26.1610 7.8570 11.2780 C.3 72 LEU37872 1.0000 - 1095 HA 26.5760 8.8112 11.6026 H 72 LEU37872 1.0000 - 1096 C 26.2850 6.8910 12.4510 C.2 72 LEU37872 1.0000 - 1097 O 26.5570 7.2750 13.5800 O.2 72 LEU37872 1.0000 - 1098 CB 24.6810 8.1030 10.9910 C.3 72 LEU37872 1.0000 - 1099 HB1 24.1775 8.2653 11.9440 H 72 LEU37872 1.0000 - 1100 HB2 24.2866 7.2212 10.4861 H 72 LEU37872 1.0000 - 1101 CG 24.3630 9.3110 10.1020 C.3 72 LEU37872 1.0000 - 1102 HG 24.6540 9.1254 9.0681 H 72 LEU37872 1.0000 - 1103 CD1 22.8720 9.6260 10.1160 C.3 72 LEU37872 1.0000 - 1104 HD11 22.6760 10.4870 9.4770 H 72 LEU37872 1.0000 - 1105 HD12 22.3148 8.7653 9.7461 H 72 LEU37872 1.0000 - 1106 HD13 22.5573 9.8513 11.1350 H 72 LEU37872 1.0000 - 1107 CD2 25.1740 10.5150 10.5380 C.3 72 LEU37872 1.0000 - 1108 HD21 24.9372 11.3645 9.8974 H 72 LEU37872 1.0000 - 1109 HD22 24.9321 10.7616 11.5718 H 72 LEU37872 1.0000 - 1110 HD23 26.2367 10.2859 10.4588 H 72 LEU37872 1.0000 - 1111 N 26.0700 5.6150 12.1530 N.am 73 LEU37973 1.0000 - 1112 HN 25.8138 5.3582 11.1890 H 73 LEU37973 1.0000 - 1113 CA 26.1890 4.5720 13.1610 C.3 73 LEU37973 1.0000 - 1114 HA 25.5994 4.7969 14.0498 H 73 LEU37973 1.0000 - 1115 C 27.6210 4.3880 13.6160 C.2 73 LEU37973 1.0000 - 1116 O 27.8740 4.1690 14.8010 O.2 73 LEU37973 1.0000 - 1117 CB 25.6320 3.2520 12.6090 C.3 73 LEU37973 1.0000 - 1118 HB1 26.1122 2.3739 13.0408 H 73 LEU37973 1.0000 - 1119 HB2 25.7553 3.1562 11.5302 H 73 LEU37973 1.0000 - 1120 CG 24.1290 3.0780 12.8740 C.3 73 LEU37973 1.0000 - 1121 HG 23.6276 4.0456 12.8543 H 73 LEU37973 1.0000 - 1122 CD1 23.5110 2.1920 11.8190 C.3 73 LEU37973 1.0000 - 1123 HD11 22.4457 2.0771 12.0188 H 73 LEU37973 1.0000 - 1124 HD12 23.6492 2.6447 10.8371 H 73 LEU37973 1.0000 - 1125 HD13 23.9914 1.2138 11.8384 H 73 LEU37973 1.0000 - 1126 CD2 23.9140 2.5210 14.2710 C.3 73 LEU37973 1.0000 - 1127 HD21 22.8463 2.3995 14.4539 H 73 LEU37973 1.0000 - 1128 HD22 24.4093 1.5539 14.3573 H 73 LEU37973 1.0000 - 1129 HD23 24.3319 3.2095 15.0055 H 73 LEU37973 1.0000 - 1130 N 28.5770 4.4590 12.6860 N.am 74 GLU38074 1.0000 - 1131 HN 28.3437 4.6783 11.7070 H 74 GLU38074 1.0000 - 1132 CA 29.9540 4.2200 13.0860 C.3 74 GLU38074 1.0000 - 1133 HA 30.0375 3.2508 13.5777 H 74 GLU38074 1.0000 - 1134 C 30.4140 5.3070 14.0550 C.2 74 GLU38074 1.0000 - 1135 O 31.2610 5.0820 14.9190 O.2 74 GLU38074 1.0000 - 1136 CB 30.9130 4.1950 11.8910 C.3 74 GLU38074 1.0000 - 1137 HB1 30.7195 5.0415 11.2321 H 74 GLU38074 1.0000 - 1138 HB2 30.7844 3.2747 11.3212 H 74 GLU38074 1.0000 - 1139 CG 32.3530 4.2720 12.3680 C.3 74 GLU38074 1.0000 - 1140 HG1 32.5344 3.6388 13.2365 H 74 GLU38074 1.0000 - 1141 HG2 32.6388 5.2837 12.6560 H 74 GLU38074 1.0000 - 1142 CD 33.3330 3.8340 11.3030 C.2 74 GLU38074 1.0000 - 1143 OE1 33.0450 4.1260 10.1240 O.co2 74 GLU38074 1.0000 - 1144 OE2 34.3550 3.2280 11.6780 O.co2 74 GLU38074 1.0000 - 1145 N 29.8460 6.4950 13.9010 N.am 75 CYS38175 1.0000 - 1146 HN 29.1844 6.6334 13.1238 H 75 CYS38175 1.0000 - 1147 CA 30.1250 7.6060 14.7900 C.3 75 CYS38175 1.0000 - 1148 HA 31.1880 7.5951 15.0310 H 75 CYS38175 1.0000 - 1149 C 29.3510 7.5580 16.0980 C.2 75 CYS38175 1.0000 - 1150 O 29.8050 8.0180 17.1500 O.2 75 CYS38175 1.0000 - 1151 CB 29.7430 8.9130 14.0720 C.3 75 CYS38175 1.0000 - 1152 HB1 29.7118 9.7733 14.7406 H 75 CYS38175 1.0000 - 1153 HB2 28.7608 8.8696 13.6014 H 75 CYS38175 1.0000 - 1154 SG 30.8940 9.3580 12.7580 S.3 75 CYS38175 1.0000 - 1155 HG 31.4914 10.5186 13.0607 H 75 CYS38175 1.0000 - 1156 N 28.1290 7.0200 16.0490 N.am 76 ALA38276 1.0000 - 1157 HN 27.7968 6.5196 15.2123 H 76 ALA38276 1.0000 - 1158 CA 27.2860 7.1700 17.2270 C.3 76 ALA38276 1.0000 - 1159 HA 27.7333 7.9241 17.8746 H 76 ALA38276 1.0000 - 1160 C 27.1230 5.9000 18.0420 C.2 76 ALA38276 1.0000 - 1161 O 26.5780 6.0420 19.1460 O.2 76 ALA38276 1.0000 - 1162 CB 25.9030 7.6750 16.8220 C.3 76 ALA38276 1.0000 - 1163 HB1 25.2808 7.7836 17.7103 H 76 ALA38276 1.0000 - 1164 HB2 25.9992 8.6409 16.3261 H 76 ALA38276 1.0000 - 1165 HB3 25.4404 6.9615 16.1401 H 76 ALA38276 1.0000 - 1166 N 27.5280 4.7260 17.5780 N.am 77 TRP38377 1.0000 - 1167 HN 28.1065 4.6755 16.7273 H 77 TRP38377 1.0000 - 1168 CA 27.1460 3.5010 18.2850 C.3 77 TRP38377 1.0000 - 1169 HA 26.0641 3.3877 18.2155 H 77 TRP38377 1.0000 - 1170 C 27.5200 3.4940 19.7620 C.2 77 TRP38377 1.0000 - 1171 O 26.7230 3.0520 20.5980 O.2 77 TRP38377 1.0000 - 1172 CB 27.7610 2.2770 17.5840 C.3 77 TRP38377 1.0000 - 1173 HB1 27.5901 2.2906 16.5076 H 77 TRP38377 1.0000 - 1174 HB2 27.3461 1.3395 17.9542 H 77 TRP38377 1.0000 - 1175 CG 29.2430 2.1980 17.7820 C.ar 77 TRP38377 1.0000 - 1176 CD1 30.2020 2.7850 17.0150 C.ar 77 TRP38377 1.0000 - 1177 HD1 30.0072 3.4005 16.1367 H 77 TRP38377 1.0000 - 1178 CD2 29.9490 1.4980 18.8150 C.ar 77 TRP38377 1.0000 - 1179 NE1 31.4570 2.4890 17.5090 N.ar 77 TRP38377 1.0000 - 1180 HE1 32.3492 2.8102 17.1069 H 77 TRP38377 1.0000 - 1181 CE2 31.3240 1.7000 18.6190 C.ar 77 TRP38377 1.0000 - 1182 CE3 29.5090 0.7240 19.8920 C.ar 77 TRP38377 1.0000 - 1183 HE3 28.4476 0.5555 20.0738 H 77 TRP38377 1.0000 - 1184 CZ2 32.2910 1.1530 19.4530 C.ar 77 TRP38377 1.0000 - 1185 HZ2 33.3555 1.3171 19.2853 H 77 TRP38377 1.0000 - 1186 CZ3 30.4720 0.1830 20.7140 C.ar 77 TRP38377 1.0000 - 1187 HZ3 30.1606 -0.4304 21.5595 H 77 TRP38377 1.0000 - 1188 CH2 31.8310 0.3950 20.4990 C.ar 77 TRP38377 1.0000 - 1189 HH2 32.5509 -0.0550 21.1826 H 77 TRP38377 1.0000 - 1190 N 28.7130 3.9610 20.1460 N.am 78 LEU38478 1.0000 - 1191 HN 29.3718 4.3455 19.4538 H 78 LEU38478 1.0000 - 1192 CA 29.0680 3.9170 21.5670 C.3 78 LEU38478 1.0000 - 1193 HA 28.9099 2.9175 21.9722 H 78 LEU38478 1.0000 - 1194 C 28.2150 4.8960 22.3650 C.2 78 LEU38478 1.0000 - 1195 O 27.7180 4.5580 23.4420 O.2 78 LEU38478 1.0000 - 1196 CB 30.5660 4.1730 21.7940 C.3 78 LEU38478 1.0000 - 1197 HB1 30.7593 5.2344 21.6383 H 78 LEU38478 1.0000 - 1198 HB2 31.1281 3.5717 21.0795 H 78 LEU38478 1.0000 - 1199 CG 31.0630 3.8100 23.2020 C.3 78 LEU38478 1.0000 - 1200 HG 30.8200 4.6128 23.8981 H 78 LEU38478 1.0000 - 1201 CD1 30.3930 2.5220 23.6710 C.3 78 LEU38478 1.0000 - 1202 HD11 30.7491 2.2694 24.6698 H 78 LEU38478 1.0000 - 1203 HD12 29.3123 2.6622 23.6958 H 78 LEU38478 1.0000 - 1204 HD13 30.6382 1.7129 22.9830 H 78 LEU38478 1.0000 - 1205 CD2 32.5690 3.6640 23.2740 C.3 78 LEU38478 1.0000 - 1206 HD21 32.8614 3.4073 24.2922 H 78 LEU38478 1.0000 - 1207 HD22 32.8910 2.8751 22.5942 H 78 LEU38478 1.0000 - 1208 HD23 33.0398 4.6044 22.9875 H 78 LEU38478 1.0000 - 1209 N 27.9820 6.1120 21.8680 N.am 79 GLU38579 1.0000 - 1210 HN 28.4332 6.3961 20.9867 H 79 GLU38579 1.0000 - 1211 CA 27.0910 7.0500 22.5610 C.3 79 GLU38579 1.0000 - 1212 HA 27.4670 7.3352 23.5436 H 79 GLU38579 1.0000 - 1213 C 25.6900 6.4700 22.7900 C.2 79 GLU38579 1.0000 - 1214 O 25.0940 6.6930 23.8480 O.2 79 GLU38579 1.0000 - 1215 CB 26.9410 8.3380 21.7690 C.3 79 GLU38579 1.0000 - 1216 HB1 26.2093 8.9571 22.2881 H 79 GLU38579 1.0000 - 1217 HB2 26.5980 8.0688 20.7700 H 79 GLU38579 1.0000 - 1218 CG 28.1720 9.1980 21.5810 C.3 79 GLU38579 1.0000 - 1219 HG1 28.9779 8.6427 21.1012 H 79 GLU38579 1.0000 - 1220 HG2 28.5524 9.5650 22.5343 H 79 GLU38579 1.0000 - 1221 CD 27.8770 10.4120 20.7120 C.2 79 GLU38579 1.0000 - 1222 OE1 27.3320 11.4130 21.2200 O.co2 79 GLU38579 1.0000 - 1223 OE2 28.1960 10.3630 19.5110 O.co2 79 GLU38579 1.0000 - 1224 N 25.1770 5.7520 21.7880 N.am 80 ILE38680 1.0000 - 1225 HN 25.7567 5.6342 20.9448 H 80 ILE38680 1.0000 - 1226 CA 23.8640 5.1220 21.7910 C.3 80 ILE38680 1.0000 - 1227 HA 23.0954 5.8547 22.0368 H 80 ILE38680 1.0000 - 1228 C 23.8200 4.0010 22.8240 C.2 80 ILE38680 1.0000 - 1229 O 22.8470 3.9050 23.5800 O.2 80 ILE38680 1.0000 - 1230 CB 23.4660 4.6420 20.3800 C.3 80 ILE38680 1.0000 - 1231 HB 24.2602 4.0733 19.8964 H 80 ILE38680 1.0000 - 1232 CG1 23.2040 5.7970 19.4080 C.3 80 ILE38680 1.0000 - 1233 HG11 23.9798 6.5468 19.5633 H 80 ILE38680 1.0000 - 1234 HG12 22.2171 6.2031 19.6300 H 80 ILE38680 1.0000 - 1235 CG2 22.2450 3.7430 20.4000 C.3 80 ILE38680 1.0000 - 1236 HG21 22.0055 3.4320 19.3831 H 80 ILE38680 1.0000 - 1237 HG22 22.4510 2.8631 21.0095 H 80 ILE38680 1.0000 - 1238 HG23 21.3997 4.2868 20.8217 H 80 ILE38680 1.0000 - 1239 CD1 23.2170 5.4460 17.9420 C.3 80 ILE38680 1.0000 - 1240 HD11 23.0201 6.3410 17.3518 H 80 ILE38680 1.0000 - 1241 HD12 24.1929 5.0416 17.6733 H 80 ILE38680 1.0000 - 1242 HD13 22.4474 4.7012 17.7393 H 80 ILE38680 1.0000 - 1243 N 24.8540 3.1700 22.8900 N.am 81 LEU38781 1.0000 - 1244 HN 25.6069 3.2443 22.1911 H 81 LEU38781 1.0000 - 1245 CA 24.9440 2.1560 23.9310 C.3 81 LEU38781 1.0000 - 1246 HA 24.1063 1.4609 23.8745 H 81 LEU38781 1.0000 - 1247 C 24.9310 2.7930 25.3220 C.2 81 LEU38781 1.0000 - 1248 O 24.2330 2.3150 26.2140 O.2 81 LEU38781 1.0000 - 1249 CB 26.2320 1.3460 23.8420 C.3 81 LEU38781 1.0000 - 1250 HB1 26.3855 0.8635 24.8072 H 81 LEU38781 1.0000 - 1251 HB2 27.0420 2.0385 23.6130 H 81 LEU38781 1.0000 - 1252 CG 26.2870 0.2410 22.7850 C.3 81 LEU38781 1.0000 - 1253 HG 26.3182 0.6691 21.7831 H 81 LEU38781 1.0000 - 1254 CD1 27.5290 -0.6230 22.9750 C.3 81 LEU38781 1.0000 - 1255 HD11 27.5497 -1.4028 22.2137 H 81 LEU38781 1.0000 - 1256 HD12 28.4209 -0.0031 22.8837 H 81 LEU38781 1.0000 - 1257 HD13 27.5055 -1.0816 23.9636 H 81 LEU38781 1.0000 - 1258 CD2 25.0260 -0.5990 22.8150 C.3 81 LEU38781 1.0000 - 1259 HD21 25.0892 -1.3775 22.0547 H 81 LEU38781 1.0000 - 1260 HD22 24.9186 -1.0591 23.7973 H 81 LEU38781 1.0000 - 1261 HD23 24.1619 0.0345 22.6146 H 81 LEU38781 1.0000 - 1262 N 25.7340 3.8430 25.4520 N.am 82 MET38882 1.0000 - 1263 HN 26.2415 4.1877 24.6246 H 82 MET38882 1.0000 - 1264 CA 25.9200 4.5220 26.7250 C.3 82 MET38882 1.0000 - 1265 HA 26.1662 3.8275 27.5283 H 82 MET38882 1.0000 - 1266 C 24.6740 5.2690 27.1610 C.2 82 MET38882 1.0000 - 1267 O 24.3940 5.2850 28.3640 O.2 82 MET38882 1.0000 - 1268 CB 27.0910 5.5120 26.6830 C.3 82 MET38882 1.0000 - 1269 HB1 27.0644 6.2255 27.5066 H 82 MET38882 1.0000 - 1270 HB2 27.1053 6.1034 25.7675 H 82 MET38882 1.0000 - 1271 CG 28.4360 4.8230 26.7630 C.3 82 MET38882 1.0000 - 1272 HG1 28.5895 4.1392 25.9282 H 82 MET38882 1.0000 - 1273 HG2 28.5369 4.2396 27.6782 H 82 MET38882 1.0000 - 1274 SD 29.7930 6.0050 26.7360 S.3 82 MET38882 1.0000 - 1275 CE 31.1510 4.9710 27.3040 C.3 82 MET38882 1.0000 - 1276 HE1 32.0667 5.5611 27.3415 H 82 MET38882 1.0000 - 1277 HE2 30.9252 4.5881 28.2992 H 82 MET38882 1.0000 - 1278 HE3 31.2852 4.1363 26.6160 H 82 MET38882 1.0000 - 1279 N 23.9300 5.8850 26.2360 N.am 83 ILE38983 1.0000 - 1280 HN 24.1635 5.8730 25.2329 H 83 ILE38983 1.0000 - 1281 CA 22.7520 6.5800 26.7710 C.3 83 ILE38983 1.0000 - 1282 HA 23.0494 7.1783 27.6322 H 83 ILE38983 1.0000 - 1283 C 21.7120 5.5500 27.1940 C.2 83 ILE38983 1.0000 - 1284 O 20.9400 5.7570 28.1350 O.2 83 ILE38983 1.0000 - 1285 CB 22.1500 7.5990 25.7940 C.3 83 ILE38983 1.0000 - 1286 HB 22.9293 8.2537 25.4040 H 83 ILE38983 1.0000 - 1287 CG1 21.1940 8.5850 26.4730 C.3 83 ILE38983 1.0000 - 1288 HG11 21.7820 9.2612 27.0936 H 83 ILE38983 1.0000 - 1289 HG12 20.4923 8.0173 27.0841 H 83 ILE38983 1.0000 - 1290 CG2 21.4880 6.8830 24.6290 C.3 83 ILE38983 1.0000 - 1291 HG21 21.0651 7.6174 23.9435 H 83 ILE38983 1.0000 - 1292 HG22 22.2291 6.2808 24.1035 H 83 ILE38983 1.0000 - 1293 HG23 20.6942 6.2364 25.0030 H 83 ILE38983 1.0000 - 1294 CD1 20.3880 9.4280 25.5070 C.3 83 ILE38983 1.0000 - 1295 HD11 19.7363 10.0994 26.0662 H 83 ILE38983 1.0000 - 1296 HD12 21.0638 10.0138 24.8840 H 83 ILE38983 1.0000 - 1297 HD13 19.7829 8.7784 24.8746 H 83 ILE38983 1.0000 - 1298 N 21.6930 4.4070 26.5090 N.am 84 GLY39084 1.0000 - 1299 HN 22.2976 4.2908 25.6832 H 84 GLY39084 1.0000 - 1300 CA 20.8170 3.3230 26.9290 C.3 84 GLY39084 1.0000 - 1301 HA1 20.8273 2.4646 26.2573 H 84 GLY39084 1.0000 - 1302 HA2 19.7677 3.6091 27.0009 H 84 GLY39084 1.0000 - 1303 C 21.1600 2.7530 28.2950 C.2 84 GLY39084 1.0000 - 1304 O 20.2520 2.4370 29.0770 O.2 84 GLY39084 1.0000 - 1305 N 22.4400 2.5980 28.6100 N.am 85 LEU39185 1.0000 - 1306 HN 23.1472 2.8536 27.9061 H 85 LEU39185 1.0000 - 1307 CA 22.9040 2.0860 29.8970 C.3 85 LEU39185 1.0000 - 1308 HA 22.4608 1.1181 30.1310 H 85 LEU39185 1.0000 - 1309 C 22.5490 3.0310 31.0450 C.2 85 LEU39185 1.0000 - 1310 O 22.1130 2.6170 32.1140 O.2 85 LEU39185 1.0000 - 1311 CB 24.4140 1.8850 29.8690 C.3 85 LEU39185 1.0000 - 1312 HB1 24.8648 2.7874 29.4560 H 85 LEU39185 1.0000 - 1313 HB2 24.6255 1.0202 29.2402 H 85 LEU39185 1.0000 - 1314 CG 25.0770 1.6300 31.2220 C.3 85 LEU39185 1.0000 - 1315 HG 24.8525 2.4484 31.9060 H 85 LEU39185 1.0000 - 1316 CD1 24.5570 0.3290 31.8180 C.3 85 LEU39185 1.0000 - 1317 HD11 25.0342 0.1542 32.7823 H 85 LEU39185 1.0000 - 1318 HD12 23.4777 0.3970 31.9544 H 85 LEU39185 1.0000 - 1319 HD13 24.7863 -0.4969 31.1447 H 85 LEU39185 1.0000 - 1320 CD2 26.5930 1.6220 31.0590 C.3 85 LEU39185 1.0000 - 1321 HD21 27.0620 1.4399 32.0260 H 85 LEU39185 1.0000 - 1322 HD22 26.8799 0.8342 30.3625 H 85 LEU39185 1.0000 - 1323 HD23 26.9224 2.5862 30.6719 H 85 LEU39185 1.0000 - 1324 N 22.7220 4.3240 30.7970 N.am 86 VAL39286 1.0000 - 1325 HN 23.0825 4.6043 29.8738 H 86 VAL39286 1.0000 - 1326 CA 22.4250 5.3610 31.7710 C.3 86 VAL39286 1.0000 - 1327 HA 22.9434 5.1978 32.7158 H 86 VAL39286 1.0000 - 1328 C 20.9440 5.4350 32.0940 C.2 86 VAL39286 1.0000 - 1329 O 20.5150 5.6460 33.2290 O.2 86 VAL39286 1.0000 - 1330 CB 22.9090 6.7350 31.2580 C.3 86 VAL39286 1.0000 - 1331 HB 22.5623 6.8982 30.2376 H 86 VAL39286 1.0000 - 1332 CG1 22.3690 7.8390 32.1380 C.3 86 VAL39286 1.0000 - 1333 HG11 22.7167 8.8031 31.7668 H 86 VAL39286 1.0000 - 1334 HG12 21.2793 7.8160 32.1231 H 86 VAL39286 1.0000 - 1335 HG13 22.7210 7.6951 33.1595 H 86 VAL39286 1.0000 - 1336 CG2 24.4290 6.7510 31.2220 C.3 86 VAL39286 1.0000 - 1337 HG21 24.7742 7.7196 30.8603 H 86 VAL39286 1.0000 - 1338 HG22 24.8186 6.5785 32.2253 H 86 VAL39286 1.0000 - 1339 HG23 24.7854 5.9664 30.5546 H 86 VAL39286 1.0000 - 1340 N 20.1370 5.2560 31.0560 N.am 87 TRP39387 1.0000 - 1341 HN 20.5424 5.0984 30.1224 H 87 TRP39387 1.0000 - 1342 CA 18.6920 5.2780 31.2110 C.3 87 TRP39387 1.0000 - 1343 HA 18.3452 6.1772 31.7202 H 87 TRP39387 1.0000 - 1344 C 18.1810 4.0950 32.0230 C.2 87 TRP39387 1.0000 - 1345 O 17.2570 4.2400 32.8180 O.2 87 TRP39387 1.0000 - 1346 CB 18.0290 5.2680 29.8330 C.3 87 TRP39387 1.0000 - 1347 HB1 18.5550 4.5497 29.2041 H 87 TRP39387 1.0000 - 1348 HB2 18.0997 6.2704 29.4106 H 87 TRP39387 1.0000 - 1349 CG 16.5840 4.8830 29.8550 C.ar 87 TRP39387 1.0000 - 1350 CD1 16.0580 3.6960 29.4250 C.ar 87 TRP39387 1.0000 - 1351 HD1 16.6383 2.8730 29.0079 H 87 TRP39387 1.0000 - 1352 CD2 15.4760 5.6630 30.3190 C.ar 87 TRP39387 1.0000 - 1353 NE1 14.6970 3.6880 29.5930 N.ar 87 TRP39387 1.0000 - 1354 HE1 14.0664 2.9111 29.3488 H 87 TRP39387 1.0000 - 1355 CE2 14.3150 4.8860 30.1400 C.ar 87 TRP39387 1.0000 - 1356 CE3 15.3600 6.9460 30.8710 C.ar 87 TRP39387 1.0000 - 1357 HE3 16.2391 7.5720 31.0240 H 87 TRP39387 1.0000 - 1358 CZ2 13.0420 5.3370 30.4900 C.ar 87 TRP39387 1.0000 - 1359 HZ2 12.1551 4.7203 30.3448 H 87 TRP39387 1.0000 - 1360 CZ3 14.0980 7.3950 31.2160 C.ar 87 TRP39387 1.0000 - 1361 HZ3 13.9838 8.3908 31.6443 H 87 TRP39387 1.0000 - 1362 CH2 12.9650 6.5960 31.0260 C.ar 87 TRP39387 1.0000 - 1363 HH2 11.9894 6.9877 31.3137 H 87 TRP39387 1.0000 - 1364 N 18.7620 2.9060 31.8150 N.am 88 ARG39488 1.0000 - 1365 HN 19.5515 2.8037 31.1614 H 88 ARG39488 1.0000 - 1366 CA 18.2300 1.7530 32.5550 C.3 88 ARG39488 1.0000 - 1367 HA 17.1488 1.8404 32.6624 H 88 ARG39488 1.0000 - 1368 C 18.8540 1.6840 33.9410 C.2 88 ARG39488 1.0000 - 1369 O 18.3690 1.0060 34.8520 O.2 88 ARG39488 1.0000 - 1370 CB 18.3770 0.4760 31.7350 C.3 88 ARG39488 1.0000 - 1371 HB1 17.8678 0.6511 30.7873 H 88 ARG39488 1.0000 - 1372 HB2 17.9081 -0.3223 32.3103 H 88 ARG39488 1.0000 - 1373 CG 19.7370 -0.0420 31.3680 C.3 88 ARG39488 1.0000 - 1374 HG1 20.3134 -0.3529 32.2393 H 88 ARG39488 1.0000 - 1375 HG2 20.3413 0.7036 30.8513 H 88 ARG39488 1.0000 - 1376 CD 19.6690 -1.2620 30.4380 C.3 88 ARG39488 1.0000 - 1377 HD1 19.1438 -0.9590 29.5322 H 88 ARG39488 1.0000 - 1378 HD2 19.1274 -2.0488 30.9631 H 88 ARG39488 1.0000 - 1379 NE 21.0490 -1.6740 30.1400 N.pl3 88 ARG39488 1.0000 - 1380 HE 21.5582 -2.2516 30.8241 H 88 ARG39488 1.0000 - 1381 CZ 21.6590 -1.3200 29.0080 C.cat 88 ARG39488 1.0000 - 1382 NH1 21.0170 -0.5890 28.1080 N.pl3 88 ARG39488 1.0000 - 1383 HH11 21.4893 -0.3163 27.2342 H 88 ARG39488 1.0000 - 1384 HH12 20.0458 -0.2937 28.2823 H 88 ARG39488 1.0000 - 1385 NH2 22.9030 -1.6970 28.7620 N.pl3 88 ARG39488 1.0000 - 1386 HH21 23.3620 -1.4165 27.8836 H 88 ARG39488 1.0000 - 1387 HH22 23.4126 -2.2710 29.4489 H 88 ARG39488 1.0000 - 1388 N 19.9370 2.4220 34.1730 N.am 89 SER39589 1.0000 - 1389 HN 20.3716 2.9572 33.4078 H 89 SER39589 1.0000 - 1390 CA 20.5080 2.4700 35.5200 C.3 89 SER39589 1.0000 - 1391 HA 20.3398 1.5516 36.0825 H 89 SER39589 1.0000 - 1392 C 19.9230 3.5980 36.3710 C.2 89 SER39589 1.0000 - 1393 O 20.2440 3.6840 37.5550 O.2 89 SER39589 1.0000 - 1394 CB 22.0320 2.6150 35.4290 C.3 89 SER39589 1.0000 - 1395 HB1 22.4813 2.3558 36.3877 H 89 SER39589 1.0000 - 1396 HB2 22.2864 3.6445 35.1771 H 89 SER39589 1.0000 - 1397 OG 22.5340 1.7450 34.4220 O.3 89 SER39589 1.0000 - 1398 HG 22.0615 1.9442 33.5287 H 89 SER39589 1.0000 - 1399 N 19.0980 4.4550 35.7910 N.am 90 MET39690 1.0000 - 1400 HN 18.8585 4.2942 34.8022 H 90 MET39690 1.0000 - 1401 CA 18.5080 5.6030 36.4480 C.3 90 MET39690 1.0000 - 1402 HA 19.2025 6.4332 36.5767 H 90 MET39690 1.0000 - 1403 C 17.9840 5.2980 37.8480 C.2 90 MET39690 1.0000 - 1404 O 18.3900 5.9480 38.8060 O.2 90 MET39690 1.0000 - 1405 CB 17.3260 6.1380 35.6310 C.3 90 MET39690 1.0000 - 1406 HB1 16.5066 6.3523 36.3172 H 90 MET39690 1.0000 - 1407 HB2 17.0354 5.3730 34.9110 H 90 MET39690 1.0000 - 1408 CG 17.6180 7.4100 34.8550 C.3 90 MET39690 1.0000 - 1409 HG1 18.4346 7.2477 34.1514 H 90 MET39690 1.0000 - 1410 HG2 17.9018 8.2137 35.5344 H 90 MET39690 1.0000 - 1411 SD 16.1540 7.9340 33.9250 S.3 90 MET39690 1.0000 - 1412 CE 15.5550 9.1990 35.0290 C.3 90 MET39690 1.0000 - 1413 HE1 14.6474 9.6409 34.6178 H 90 MET39690 1.0000 - 1414 HE2 15.3357 8.7589 36.0018 H 90 MET39690 1.0000 - 1415 HE3 16.3151 9.9718 35.1434 H 90 MET39690 1.0000 - 1416 N 17.0830 4.3280 37.9250 N.am 91 GLU39791 1.0000 - 1417 HN 16.8295 3.8226 37.0641 H 91 GLU39791 1.0000 - 1418 CA 16.4370 3.9460 39.1700 C.3 91 GLU39791 1.0000 - 1419 HA 16.2649 4.8091 39.8131 H 91 GLU39791 1.0000 - 1420 C 17.2850 2.9530 39.9600 C.2 91 GLU39791 1.0000 - 1421 O 16.7770 2.2080 40.8020 O.2 91 GLU39791 1.0000 - 1422 CB 15.0570 3.3360 38.9220 C.3 91 GLU39791 1.0000 - 1423 HB1 14.4782 3.4235 39.8415 H 91 GLU39791 1.0000 - 1424 HB2 15.1938 2.2898 38.6483 H 91 GLU39791 1.0000 - 1425 CG 14.2520 3.9910 37.8170 C.3 91 GLU39791 1.0000 - 1426 HG1 14.8764 4.1842 36.9447 H 91 GLU39791 1.0000 - 1427 HG2 13.8354 4.9410 38.1517 H 91 GLU39791 1.0000 - 1428 CD 13.1000 3.0970 37.3840 C.2 91 GLU39791 1.0000 - 1429 OE1 13.3760 1.9590 36.9230 O.co2 91 GLU39791 1.0000 - 1430 OE2 11.9350 3.5400 37.5110 O.co2 91 GLU39791 1.0000 - 1431 N 18.5810 2.9570 39.6780 N.am 92 HIS39892 1.0000 - 1432 HN 18.9276 3.5771 38.9321 H 92 HIS39892 1.0000 - 1433 CA 19.5300 2.1110 40.3910 C.3 92 HIS39892 1.0000 - 1434 HA 19.0658 1.6818 41.2789 H 92 HIS39892 1.0000 - 1435 C 20.7480 2.9240 40.8270 C.2 92 HIS39892 1.0000 - 1436 O 21.8560 2.6830 40.3550 O.2 92 HIS39892 1.0000 - 1437 CB 19.9480 0.9050 39.5400 C.3 92 HIS39892 1.0000 - 1438 HB1 20.6337 0.2356 40.0594 H 92 HIS39892 1.0000 - 1439 HB2 20.4541 1.1906 38.6178 H 92 HIS39892 1.0000 - 1440 CG 18.7860 0.0540 39.1210 C.ar 92 HIS39892 1.0000 - 1441 ND1 18.3830 -1.0640 39.8130 N.ar 92 HIS39892 1.0000 - 1442 CD2 17.9280 0.1700 38.0800 C.ar 92 HIS39892 1.0000 - 1443 HD2 17.9409 0.9491 37.3178 H 92 HIS39892 1.0000 - 1444 CE1 17.3370 -1.6040 39.2200 C.ar 92 HIS39892 1.0000 - 1445 HE1 16.8094 -2.4995 39.5483 H 92 HIS39892 1.0000 - 1446 NE2 17.0370 -0.8750 38.1600 N.ar 92 HIS39892 1.0000 - 1447 HE2 16.2650 -1.0584 37.5032 H 92 HIS39892 1.0000 - 1448 N 20.5030 3.8640 41.7410 N.am 93 PRO39993 1.0000 - 1449 CA 21.5640 4.7120 42.2790 C.3 93 PRO39993 1.0000 - 1450 HA 21.9018 5.4404 41.5418 H 93 PRO39993 1.0000 - 1451 C 22.7790 3.8840 42.6990 C.2 93 PRO39993 1.0000 - 1452 O 22.6330 2.8130 43.2760 O.2 93 PRO39993 1.0000 - 1453 CB 20.9330 5.3450 43.5160 C.3 93 PRO39993 1.0000 - 1454 HB1 21.3504 6.3504 43.5718 H 93 PRO39993 1.0000 - 1455 HB2 21.2304 4.7095 44.3502 H 93 PRO39993 1.0000 - 1456 CG 19.4640 5.3320 43.2620 C.3 93 PRO39993 1.0000 - 1457 HG1 19.2164 6.2901 42.8050 H 93 PRO39993 1.0000 - 1458 HG2 18.9796 5.2023 44.2298 H 93 PRO39993 1.0000 - 1459 CD 19.1970 4.1850 42.3420 C.3 93 PRO39993 1.0000 - 1460 HD1 18.8917 3.2753 42.8590 H 93 PRO39993 1.0000 - 1461 HD2 18.5537 4.4434 41.5008 H 93 PRO39993 1.0000 - 1462 N 23.9310 4.4330 42.3670 N.am 94 GLY40094 1.0000 - 1463 HN 23.8719 5.3126 41.8344 H 94 GLY40094 1.0000 - 1464 CA 25.2560 3.9630 42.6520 C.3 94 GLY40094 1.0000 - 1465 HA1 25.3823 3.6289 43.6818 H 94 GLY40094 1.0000 - 1466 HA2 26.0244 4.7204 42.4969 H 94 GLY40094 1.0000 - 1467 C 25.6730 2.7820 41.7900 C.2 94 GLY40094 1.0000 - 1468 O 26.8200 2.3430 41.9030 O.2 94 GLY40094 1.0000 - 1469 N 24.7590 2.2910 40.9590 N.am 95 LYS40195 1.0000 - 1470 HN 23.8504 2.7708 40.8879 H 95 LYS40195 1.0000 - 1471 CA 24.9840 1.1100 40.1480 C.3 95 LYS40195 1.0000 - 1472 HA 26.0406 0.8495 40.2109 H 95 LYS40195 1.0000 - 1473 C 24.6390 1.2780 38.6730 C.2 95 LYS40195 1.0000 - 1474 O 23.7210 1.9630 38.2320 O.2 95 LYS40195 1.0000 - 1475 CB 24.1530 -0.0550 40.7190 C.3 95 LYS40195 1.0000 - 1476 HB1 24.0357 -0.8835 40.0205 H 95 LYS40195 1.0000 - 1477 HB2 23.1397 0.2344 40.9976 H 95 LYS40195 1.0000 - 1478 CG 24.7570 -0.6660 41.9720 C.3 95 LYS40195 1.0000 - 1479 HG1 24.7337 0.0189 42.8196 H 95 LYS40195 1.0000 - 1480 HG2 25.8002 -0.9500 41.8331 H 95 LYS40195 1.0000 - 1481 CD 24.0230 -1.9240 42.4140 C.3 95 LYS40195 1.0000 - 1482 HD1 24.0576 -2.7077 41.6572 H 95 LYS40195 1.0000 - 1483 HD2 22.9694 -1.7347 42.6195 H 95 LYS40195 1.0000 - 1484 CE 24.6150 -2.5180 43.6840 C.3 95 LYS40195 1.0000 - 1485 HE1 23.8769 -3.0483 44.2857 H 95 LYS40195 1.0000 - 1486 HE2 25.0504 -1.7638 44.3395 H 95 LYS40195 1.0000 - 1487 NZ 25.7080 -3.5050 43.4080 N.4 95 LYS40195 1.0000 - 1488 HZ1 26.0710 -3.8739 44.2985 H 95 LYS40195 1.0000 - 1489 HZ2 25.3358 -4.2807 42.8418 H 95 LYS40195 1.0000 - 1490 HZ3 26.4696 -3.0398 42.8937 H 95 LYS40195 1.0000 - 1491 N 25.4160 0.5810 37.8340 N.am 96 LEU40296 1.0000 - 1492 HN 26.2293 0.0587 38.1898 H 96 LEU40296 1.0000 - 1493 CA 25.0990 0.5700 36.4180 C.3 96 LEU40296 1.0000 - 1494 HA 24.4044 1.3740 36.1745 H 96 LEU40296 1.0000 - 1495 C 24.4570 -0.7540 36.0230 C.2 96 LEU40296 1.0000 - 1496 O 25.0490 -1.8130 36.2410 O.2 96 LEU40296 1.0000 - 1497 CB 26.3830 0.8130 35.6230 C.3 96 LEU40296 1.0000 - 1498 HB1 26.1462 0.7332 34.5620 H 96 LEU40296 1.0000 - 1499 HB2 27.1114 0.0561 35.9139 H 96 LEU40296 1.0000 - 1500 CG 27.0290 2.1850 35.8490 C.3 96 LEU40296 1.0000 - 1501 HG 27.0122 2.4590 36.9039 H 96 LEU40296 1.0000 - 1502 CD1 28.4770 2.1910 35.3930 C.3 96 LEU40296 1.0000 - 1503 HD11 28.9087 3.1768 35.5656 H 96 LEU40296 1.0000 - 1504 HD12 29.0387 1.4453 35.9556 H 96 LEU40296 1.0000 - 1505 HD13 28.5247 1.9552 34.3299 H 96 LEU40296 1.0000 - 1506 CD2 26.2070 3.2580 35.1510 C.3 96 LEU40296 1.0000 - 1507 HD21 26.6680 4.2324 35.3130 H 96 LEU40296 1.0000 - 1508 HD22 26.1677 3.0484 34.0821 H 96 LEU40296 1.0000 - 1509 HD23 25.1955 3.2632 35.5571 H 96 LEU40296 1.0000 - 1510 N 23.2630 -0.7030 35.4490 N.am 97 LEU40397 1.0000 - 1511 HN 22.8082 0.2132 35.3278 H 97 LEU40397 1.0000 - 1512 CA 22.5740 -1.8950 34.9850 C.3 97 LEU40397 1.0000 - 1513 HA 22.8280 -2.7711 35.5817 H 97 LEU40397 1.0000 - 1514 C 22.9240 -2.2300 33.5330 C.2 97 LEU40397 1.0000 - 1515 O 22.1780 -1.9300 32.5970 O.2 97 LEU40397 1.0000 - 1516 CB 21.0590 -1.7290 35.1450 C.3 97 LEU40397 1.0000 - 1517 HB1 20.7040 -1.0889 34.3373 H 97 LEU40397 1.0000 - 1518 HB2 20.8720 -1.2709 36.1162 H 97 LEU40397 1.0000 - 1519 CG 20.2400 -3.0220 35.0900 C.3 97 LEU40397 1.0000 - 1520 HG 20.2824 -3.4453 34.0864 H 97 LEU40397 1.0000 - 1521 CD1 20.8020 -4.0340 36.0810 C.3 97 LEU40397 1.0000 - 1522 HD11 20.2149 -4.9513 36.0367 H 97 LEU40397 1.0000 - 1523 HD12 21.8389 -4.2543 35.8274 H 97 LEU40397 1.0000 - 1524 HD13 20.7548 -3.6213 37.0887 H 97 LEU40397 1.0000 - 1525 CD2 18.7650 -2.7640 35.3600 C.3 97 LEU40397 1.0000 - 1526 HD21 18.2164 -3.7047 35.3125 H 97 LEU40397 1.0000 - 1527 HD22 18.6478 -2.3253 36.3509 H 97 LEU40397 1.0000 - 1528 HD23 18.3726 -2.0769 34.6103 H 97 LEU40397 1.0000 - 1529 N 24.0730 -2.8800 33.3670 N.am 98 PHE40498 1.0000 - 1530 HN 24.6687 -3.0462 34.1907 H 98 PHE40498 1.0000 - 1531 CA 24.5260 -3.3680 32.0670 C.3 98 PHE40498 1.0000 - 1532 HA 24.6597 -2.5364 31.3752 H 98 PHE40498 1.0000 - 1533 C 23.5030 -4.3310 31.4760 C.2 98 PHE40498 1.0000 - 1534 O 23.1450 -4.2140 30.3050 O.2 98 PHE40498 1.0000 - 1535 CB 25.8970 -4.0130 32.2210 C.3 98 PHE40498 1.0000 - 1536 HB1 26.2082 -4.5521 31.3262 H 98 PHE40498 1.0000 - 1537 HB2 25.9304 -4.7338 33.0379 H 98 PHE40498 1.0000 - 1538 CG 26.9890 -2.9980 32.5060 C.ar 98 PHE40498 1.0000 - 1539 CD1 27.5330 -2.2590 31.4680 C.ar 98 PHE40498 1.0000 - 1540 HD1 27.1689 -2.4074 30.4514 H 98 PHE40498 1.0000 - 1541 CD2 27.4740 -2.7860 33.7780 C.ar 98 PHE40498 1.0000 - 1542 HD2 27.0649 -3.3613 34.6085 H 98 PHE40498 1.0000 - 1543 CE1 28.5300 -1.3380 31.7080 C.ar 98 PHE40498 1.0000 - 1544 HE1 28.9442 -0.7691 30.8756 H 98 PHE40498 1.0000 - 1545 CE2 28.4660 -1.8610 34.0210 C.ar 98 PHE40498 1.0000 - 1546 HE2 28.8241 -1.7077 35.0390 H 98 PHE40498 1.0000 - 1547 CZ 29.0130 -1.1230 32.9810 C.ar 98 PHE40498 1.0000 - 1548 HZ 29.8021 -0.3941 33.1654 H 98 PHE40498 1.0000 - 1549 N 23.0270 -5.2520 32.2990 N.am 99 ALA40599 1.0000 - 1550 HN 23.4842 -5.3391 33.2179 H 99 ALA40599 1.0000 - 1551 CA 21.9160 -6.1540 32.0250 C.3 99 ALA40599 1.0000 - 1552 HA 21.2072 -5.6868 31.3413 H 99 ALA40599 1.0000 - 1553 C 21.1830 -6.5050 33.3200 C.2 99 ALA40599 1.0000 - 1554 O 21.7630 -6.3640 34.4080 O.2 99 ALA40599 1.0000 - 1555 CB 22.4150 -7.3970 31.3160 C.3 99 ALA40599 1.0000 - 1556 HB1 21.5760 -8.0636 31.1164 H 99 ALA40599 1.0000 - 1557 HB2 22.8859 -7.1145 30.3744 H 99 ALA40599 1.0000 - 1558 HB3 23.1425 -7.9082 31.9465 H 99 ALA40599 1.0000 - 1559 N 19.9300 -6.9330 33.2460 N.am 100 PRO406100 1.0000 - 1560 CA 19.1780 -7.2900 34.4630 C.3 100 PRO406100 1.0000 - 1561 HA 18.9477 -6.4219 35.0807 H 100 PRO406100 1.0000 - 1562 C 19.9400 -8.2580 35.3550 C.2 100 PRO406100 1.0000 - 1563 O 19.7940 -8.2220 36.5810 O.2 100 PRO406100 1.0000 - 1564 CB 17.9030 -7.9200 33.9080 C.3 100 PRO406100 1.0000 - 1565 HB1 17.0620 -7.7561 34.5818 H 100 PRO406100 1.0000 - 1566 HB2 18.0244 -8.9953 33.7776 H 100 PRO406100 1.0000 - 1567 CG 17.7050 -7.2230 32.5970 C.3 100 PRO406100 1.0000 - 1568 HG1 17.2357 -6.2498 32.7414 H 100 PRO406100 1.0000 - 1569 HG2 17.0668 -7.8107 31.9371 H 100 PRO406100 1.0000 - 1570 CD 19.1000 -7.0880 32.0420 C.3 100 PRO406100 1.0000 - 1571 HD1 19.3964 -7.9692 31.4731 H 100 PRO406100 1.0000 - 1572 HD2 19.1934 -6.2210 31.3880 H 100 PRO406100 1.0000 - 1573 N 20.7720 -9.1130 34.7720 N.am 101 ASN407101 1.0000 - 1574 HN 20.8392 -9.1478 33.7448 H 101 ASN407101 1.0000 - 1575 CA 21.5900 -10.0020 35.5870 C.3 101 ASN407101 1.0000 - 1576 HA 21.1890 -10.0756 36.5979 H 101 ASN407101 1.0000 - 1577 C 23.0170 -9.4860 35.6780 C.2 101 ASN407101 1.0000 - 1578 O 23.9640 -10.2290 35.9400 O.2 101 ASN407101 1.0000 - 1579 CB 21.5990 -11.4270 35.0260 C.3 101 ASN407101 1.0000 - 1580 HB1 20.5817 -11.8066 34.9312 H 101 ASN407101 1.0000 - 1581 HB2 22.1551 -12.0936 35.6852 H 101 ASN407101 1.0000 - 1582 CG 22.2500 -11.4550 33.6570 C.2 101 ASN407101 1.0000 - 1583 OD1 22.3070 -10.4120 33.0000 O.2 101 ASN407101 1.0000 - 1584 ND2 22.7280 -12.6190 33.2430 N.am 101 ASN407101 1.0000 - 1585 HD21 22.6467 -13.4520 33.8434 H 101 ASN407101 1.0000 - 1586 HD22 23.1808 -12.6911 32.3207 H 101 ASN407101 1.0000 - 1587 N 23.2060 -8.1810 35.4790 N.am 102 LEU408102 1.0000 - 1588 HN 22.4307 -7.5513 35.2274 H 102 LEU408102 1.0000 - 1589 CA 24.5840 -7.6910 35.6390 C.3 102 LEU408102 1.0000 - 1590 HA 25.0776 -8.2683 36.4208 H 102 LEU408102 1.0000 - 1591 C 24.5450 -6.2150 36.0280 C.2 102 LEU408102 1.0000 - 1592 O 24.6480 -5.3160 35.2000 O.2 102 LEU408102 1.0000 - 1593 CB 25.3980 -7.9280 34.3830 C.3 102 LEU408102 1.0000 - 1594 HB1 25.0030 -7.2671 33.6114 H 102 LEU408102 1.0000 - 1595 HB2 25.2776 -8.9769 34.1121 H 102 LEU408102 1.0000 - 1596 CG 26.8970 -7.6720 34.4350 C.3 102 LEU408102 1.0000 - 1597 HG 27.1142 -6.6762 34.8213 H 102 LEU408102 1.0000 - 1598 CD1 27.5990 -8.6820 35.3380 C.3 102 LEU408102 1.0000 - 1599 HD11 28.6687 -8.4732 35.3548 H 102 LEU408102 1.0000 - 1600 HD12 27.1986 -8.6061 36.3490 H 102 LEU408102 1.0000 - 1601 HD13 27.4319 -9.6892 34.9562 H 102 LEU408102 1.0000 - 1602 CD2 27.4850 -7.7060 33.0330 C.3 102 LEU408102 1.0000 - 1603 HD21 28.5581 -7.5214 33.0839 H 102 LEU408102 1.0000 - 1604 HD22 27.3059 -8.6843 32.5869 H 102 LEU408102 1.0000 - 1605 HD23 27.0131 -6.9367 32.4218 H 102 LEU408102 1.0000 - 1606 N 24.3660 -6.0370 37.3290 N.am 103 LEU409103 1.0000 - 1607 HN 24.2774 -6.8849 37.9070 H 103 LEU409103 1.0000 - 1608 CA 24.2830 -4.7650 38.0160 C.3 103 LEU409103 1.0000 - 1609 HA 24.0650 -3.9845 37.2870 H 103 LEU409103 1.0000 - 1610 C 25.6160 -4.4860 38.6980 C.2 103 LEU409103 1.0000 - 1611 O 25.9330 -5.2280 39.6310 O.2 103 LEU409103 1.0000 - 1612 CB 23.1610 -4.7960 39.0520 C.3 103 LEU409103 1.0000 - 1613 HB1 23.4428 -5.5064 39.8292 H 103 LEU409103 1.0000 - 1614 HB2 22.2479 -5.1109 38.5469 H 103 LEU409103 1.0000 - 1615 CG 22.8540 -3.4700 39.7470 C.3 103 LEU409103 1.0000 - 1616 HG 23.7227 -3.1347 40.3137 H 103 LEU409103 1.0000 - 1617 CD1 22.5010 -2.4110 38.7170 C.3 103 LEU409103 1.0000 - 1618 HD11 22.2839 -1.4700 39.2224 H 103 LEU409103 1.0000 - 1619 HD12 23.3405 -2.2718 38.0358 H 103 LEU409103 1.0000 - 1620 HD13 21.6249 -2.7302 38.1525 H 103 LEU409103 1.0000 - 1621 CD2 21.7390 -3.6300 40.7690 C.3 103 LEU409103 1.0000 - 1622 HD21 21.5430 -2.6702 41.2469 H 103 LEU409103 1.0000 - 1623 HD22 20.8348 -3.9780 40.2695 H 103 LEU409103 1.0000 - 1624 HD23 22.0390 -4.3567 41.5240 H 103 LEU409103 1.0000 - 1625 N 26.3490 -3.4850 38.2210 N.am 104 LEU410104 1.0000 - 1626 HN 25.9681 -2.8738 37.4847 H 104 LEU410104 1.0000 - 1627 CA 27.6940 -3.2510 38.7400 C.3 104 LEU410104 1.0000 - 1628 HA 27.9793 -3.9785 39.4999 H 104 LEU410104 1.0000 - 1629 C 27.8380 -1.8770 39.3860 C.2 104 LEU410104 1.0000 - 1630 O 27.3220 -0.8550 38.9360 O.2 104 LEU410104 1.0000 - 1631 CB 28.7240 -3.4400 37.6270 C.3 104 LEU410104 1.0000 - 1632 HB1 29.6992 -3.1759 38.0362 H 104 LEU410104 1.0000 - 1633 HB2 28.4439 -2.7787 36.8070 H 104 LEU410104 1.0000 - 1634 CG 28.8720 -4.8350 37.0250 C.3 104 LEU410104 1.0000 - 1635 HG 27.9465 -5.1590 36.5490 H 104 LEU410104 1.0000 - 1636 CD1 29.9730 -4.8660 35.9680 C.3 104 LEU410104 1.0000 - 1637 HD11 30.0549 -5.8724 35.5573 H 104 LEU410104 1.0000 - 1638 HD12 29.7294 -4.1665 35.1683 H 104 LEU410104 1.0000 - 1639 HD13 30.9219 -4.5813 36.4226 H 104 LEU410104 1.0000 - 1640 CD2 29.1720 -5.8780 38.0880 C.3 104 LEU410104 1.0000 - 1641 HD21 29.2701 -6.8573 37.6195 H 104 LEU410104 1.0000 - 1642 HD22 30.1027 -5.6235 38.5950 H 104 LEU410104 1.0000 - 1643 HD23 28.3587 -5.9027 38.8133 H 104 LEU410104 1.0000 - 1644 N 28.5680 -1.8600 40.4980 N.am 105 ASP411105 1.0000 - 1645 HN 28.9404 -2.7496 40.8598 H 105 ASP411105 1.0000 - 1646 CA 28.8610 -0.6300 41.2240 C.3 105 ASP411105 1.0000 - 1647 HA 28.1515 0.1457 40.9359 H 105 ASP411105 1.0000 - 1648 C 30.2770 -0.1620 40.8960 C.2 105 ASP411105 1.0000 - 1649 O 31.0220 -0.8360 40.1810 O.2 105 ASP411105 1.0000 - 1650 CB 28.7090 -0.8060 42.7290 C.3 105 ASP411105 1.0000 - 1651 HB1 27.6948 -1.1572 42.9191 H 105 ASP411105 1.0000 - 1652 HB2 28.8852 0.1640 43.1939 H 105 ASP411105 1.0000 - 1653 CG 29.6390 -1.7840 43.4030 C.2 105 ASP411105 1.0000 - 1654 OD1 30.7630 -2.0360 42.9140 O.co2 105 ASP411105 1.0000 - 1655 OD2 29.2430 -2.3270 44.4650 O.co2 105 ASP411105 1.0000 - 1656 N 30.6120 0.9940 41.4420 N.am 106 ARG412106 1.0000 - 1657 HN 29.9282 1.4554 42.0588 H 106 ARG412106 1.0000 - 1658 CA 31.8930 1.6540 41.2220 C.3 106 ARG412106 1.0000 - 1659 HA 31.9723 1.9073 40.1648 H 106 ARG412106 1.0000 - 1660 C 33.0930 0.8030 41.5860 C.2 106 ARG412106 1.0000 - 1661 O 34.1170 0.7670 40.8850 O.2 106 ARG412106 1.0000 - 1662 CB 31.8430 2.9530 42.0250 C.3 106 ARG412106 1.0000 - 1663 HB1 31.1075 2.8239 42.8191 H 106 ARG412106 1.0000 - 1664 HB2 31.5511 3.7527 41.3443 H 106 ARG412106 1.0000 - 1665 CG 33.1290 3.3900 42.6870 C.3 106 ARG412106 1.0000 - 1666 HG1 33.9518 3.1903 42.0005 H 106 ARG412106 1.0000 - 1667 HG2 33.2501 2.8199 43.6081 H 106 ARG412106 1.0000 - 1668 CD 33.0290 4.8860 42.9880 C.3 106 ARG412106 1.0000 - 1669 HD1 33.1429 5.0549 44.0588 H 106 ARG412106 1.0000 - 1670 HD2 32.0575 5.2623 42.6675 H 106 ARG412106 1.0000 - 1671 NE 34.0830 5.6060 42.2730 N.pl3 106 ARG412106 1.0000 - 1672 HE 33.8244 6.2042 41.4753 H 106 ARG412106 1.0000 - 1673 CZ 35.3610 5.5140 42.6180 C.cat 106 ARG412106 1.0000 - 1674 NH1 35.7170 4.7510 43.6430 N.pl3 106 ARG412106 1.0000 - 1675 HH11 36.7088 4.6791 43.9114 H 106 ARG412106 1.0000 - 1676 HH12 35.0016 4.2306 44.1705 H 106 ARG412106 1.0000 - 1677 NH2 36.2630 6.1950 41.9260 N.pl3 106 ARG412106 1.0000 - 1678 HH21 37.2594 6.1353 42.1799 H 106 ARG412106 1.0000 - 1679 HH22 35.9676 6.7839 41.1342 H 106 ARG412106 1.0000 - 1680 N 33.0560 0.0600 42.6990 N.am 107 ASN413107 1.0000 - 1681 HN 32.2364 0.0545 43.3228 H 107 ASN413107 1.0000 - 1682 CA 34.2510 -0.7470 42.9800 C.3 107 ASN413107 1.0000 - 1683 HA 35.1568 -0.1452 42.9064 H 107 ASN413107 1.0000 - 1684 C 34.3770 -1.9000 41.9950 C.2 107 ASN413107 1.0000 - 1685 O 35.4900 -2.3300 41.6960 O.2 107 ASN413107 1.0000 - 1686 CB 34.2290 -1.2550 44.4160 C.3 107 ASN413107 1.0000 - 1687 HB1 34.8305 -2.1586 44.5151 H 107 ASN413107 1.0000 - 1688 HB2 33.2109 -1.4886 44.7273 H 107 ASN413107 1.0000 - 1689 CG 34.7860 -0.2090 45.3650 C.2 107 ASN413107 1.0000 - 1690 OD1 34.0800 0.7290 45.7300 O.2 107 ASN413107 1.0000 - 1691 ND2 36.0440 -0.3770 45.7630 N.am 107 ASN413107 1.0000 - 1692 HD21 36.5882 -1.1830 45.4238 H 107 ASN413107 1.0000 - 1693 HD22 36.4740 0.2990 46.4103 H 107 ASN413107 1.0000 - 1694 N 33.2530 -2.3830 41.4750 N.am 108 GLN414108 1.0000 - 1695 HN 32.3498 -1.9971 41.7851 H 108 GLN414108 1.0000 - 1696 CA 33.2670 -3.4460 40.4760 C.3 108 GLN414108 1.0000 - 1697 HA 33.8112 -4.3260 40.8188 H 108 GLN414108 1.0000 - 1698 C 33.9250 -3.0060 39.1790 C.2 108 GLN414108 1.0000 - 1699 O 34.2960 -3.8550 38.3670 O.2 108 GLN414108 1.0000 - 1700 CB 31.8410 -3.9490 40.1970 C.3 108 GLN414108 1.0000 - 1701 HB1 31.6769 -4.1394 39.1364 H 108 GLN414108 1.0000 - 1702 HB2 31.0865 -3.2274 40.5102 H 108 GLN414108 1.0000 - 1703 CG 31.5440 -5.2440 40.9290 C.3 108 GLN414108 1.0000 - 1704 HG1 32.1128 -5.2366 41.8588 H 108 GLN414108 1.0000 - 1705 HG2 31.8529 -6.0669 40.2844 H 108 GLN414108 1.0000 - 1706 CD 30.1020 -5.5000 41.3020 C.2 108 GLN414108 1.0000 - 1707 OE1 29.7290 -6.6560 41.5500 O.2 108 GLN414108 1.0000 - 1708 NE2 29.2670 -4.4650 41.3570 N.am 108 GLN414108 1.0000 - 1709 HE21 29.6080 -3.5164 41.1452 H 108 GLN414108 1.0000 - 1710 HE22 28.2799 -4.6127 41.6112 H 108 GLN414108 1.0000 - 1711 N 34.0850 -1.7050 38.9580 N.am 109 GLY415109 1.0000 - 1712 HN 33.7364 -1.0235 39.6471 H 109 GLY415109 1.0000 - 1713 CA 34.7500 -1.2340 37.7480 C.3 109 GLY415109 1.0000 - 1714 HA1 34.4095 -0.2478 37.4323 H 109 GLY415109 1.0000 - 1715 HA2 34.5907 -1.8904 36.8925 H 109 GLY415109 1.0000 - 1716 C 36.2540 -1.1200 37.9060 C.2 109 GLY415109 1.0000 - 1717 O 37.0000 -1.0980 36.9280 O.2 109 GLY415109 1.0000 - 1718 N 36.7110 -1.0450 39.1480 N.am 110 LYS416110 1.0000 - 1719 HN 36.0210 -1.0463 39.9127 H 110 LYS416110 1.0000 - 1720 CA 38.1170 -0.9610 39.5070 C.3 110 LYS416110 1.0000 - 1721 HA 38.5761 -0.0880 39.0432 H 110 LYS416110 1.0000 - 1722 C 38.8600 -2.2050 39.0380 C.2 110 LYS416110 1.0000 - 1723 O 40.0650 -2.2450 38.8250 O.2 110 LYS416110 1.0000 - 1724 CB 38.2830 -0.8160 41.0200 C.3 110 LYS416110 1.0000 - 1725 HB1 39.3442 -0.9131 41.2491 H 110 LYS416110 1.0000 - 1726 HB2 37.7046 -1.6080 41.4956 H 110 LYS416110 1.0000 - 1727 CG 37.8200 0.4910 41.6250 C.3 110 LYS416110 1.0000 - 1728 HG1 36.7401 0.6133 41.5421 H 110 LYS416110 1.0000 - 1729 HG2 38.2793 1.3481 41.1326 H 110 LYS416110 1.0000 - 1730 CD 38.1700 0.5820 43.1040 C.3 110 LYS416110 1.0000 - 1731 HD1 39.2483 0.5270 43.2532 H 110 LYS416110 1.0000 - 1732 HD2 37.7111 -0.2330 43.6637 H 110 LYS416110 1.0000 - 1733 CE 37.6810 1.8920 43.6980 C.3 110 LYS416110 1.0000 - 1734 HE1 36.7252 2.2138 43.2846 H 110 LYS416110 1.0000 - 1735 HE2 38.3721 2.7178 43.5290 H 110 LYS416110 1.0000 - 1736 NZ 37.4840 1.8210 45.1720 N.4 110 LYS416110 1.0000 - 1737 HZ1 37.1535 2.7327 45.5190 H 110 LYS416110 1.0000 - 1738 HZ2 36.7849 1.0969 45.3910 H 110 LYS416110 1.0000 - 1739 HZ3 38.3771 1.5841 45.6272 H 110 LYS416110 1.0000 - 1740 N 38.0940 -3.2770 38.8780 N.am 111 CYS417111 1.0000 - 1741 HN 37.0860 -3.2260 39.0837 H 111 CYS417111 1.0000 - 1742 CA 38.6810 -4.5260 38.4110 C.3 111 CYS417111 1.0000 - 1743 HA 39.3849 -4.9556 39.1239 H 111 CYS417111 1.0000 - 1744 C 39.4480 -4.3670 37.1160 C.2 111 CYS417111 1.0000 - 1745 O 40.4310 -5.0810 36.8820 O.2 111 CYS417111 1.0000 - 1746 CB 37.5490 -5.5530 38.2560 C.3 111 CYS417111 1.0000 - 1747 HB1 37.9234 -6.5733 38.1725 H 111 CYS417111 1.0000 - 1748 HB2 36.9444 -5.3726 37.3672 H 111 CYS417111 1.0000 - 1749 SG 36.4080 -5.5390 39.6640 S.3 111 CYS417111 1.0000 - 1750 HG 36.1362 -4.2725 40.0069 H 111 CYS417111 1.0000 - 1751 N 39.0450 -3.4560 36.2300 N.am 112 VAL418112 1.0000 - 1752 HN 38.2335 -2.8488 36.4136 H 112 VAL418112 1.0000 - 1753 CA 39.8110 -3.3570 34.9790 C.3 112 VAL418112 1.0000 - 1754 HA 40.5961 -4.1126 34.9515 H 112 VAL418112 1.0000 - 1755 C 40.4600 -1.9830 34.8580 C.2 112 VAL418112 1.0000 - 1756 O 39.7910 -0.9690 35.0430 O.2 112 VAL418112 1.0000 - 1757 CB 38.9540 -3.6490 33.7370 C.3 112 VAL418112 1.0000 - 1758 HB 39.0620 -4.6891 33.4295 H 112 VAL418112 1.0000 - 1759 CG1 37.4860 -3.3900 34.0240 C.3 112 VAL418112 1.0000 - 1760 HG11 36.8977 -3.6030 33.1315 H 112 VAL418112 1.0000 - 1761 HG12 37.1554 -4.0342 34.8387 H 112 VAL418112 1.0000 - 1762 HG13 37.3494 -2.3466 34.3081 H 112 VAL418112 1.0000 - 1763 CG2 39.4150 -2.8160 32.5530 C.3 112 VAL418112 1.0000 - 1764 HG21 38.7933 -3.0403 31.6862 H 112 VAL418112 1.0000 - 1765 HG22 39.3285 -1.7573 32.7973 H 112 VAL418112 1.0000 - 1766 HG23 40.4544 -3.0520 32.3248 H 112 VAL418112 1.0000 - 1767 N 41.7480 -2.0010 34.5570 N.am 113 GLU419113 1.0000 - 1768 HN 42.1813 -2.9171 34.3730 H 113 GLU419113 1.0000 - 1769 CA 42.6010 -0.8210 34.4660 C.3 113 GLU419113 1.0000 - 1770 HA 42.8791 -0.4127 35.4376 H 113 GLU419113 1.0000 - 1771 C 41.9530 0.3380 33.7120 C.2 113 GLU419113 1.0000 - 1772 O 41.6180 0.2160 32.5330 O.2 113 GLU419113 1.0000 - 1773 CB 43.9200 -1.2160 33.7920 C.3 113 GLU419113 1.0000 - 1774 HB1 43.7955 -1.0968 32.7157 H 113 GLU419113 1.0000 - 1775 HB2 44.1295 -2.2546 34.0480 H 113 GLU419113 1.0000 - 1776 CG 45.1350 -0.4040 34.1930 C.3 113 GLU419113 1.0000 - 1777 HG1 45.7260 -0.8954 34.9659 H 113 GLU419113 1.0000 - 1778 HG2 44.8674 0.5765 34.5868 H 113 GLU419113 1.0000 - 1779 CD 46.0750 -0.1560 33.0270 C.2 113 GLU419113 1.0000 - 1780 OE1 45.7020 0.6110 32.0940 O.co2 113 GLU419113 1.0000 - 1781 OE2 47.1890 -0.7250 33.0300 O.co2 113 GLU419113 1.0000 - 1782 N 41.7790 1.4730 34.3830 N.am 114 GLY420114 1.0000 - 1783 HN 42.0706 1.4880 35.3708 H 114 GLY420114 1.0000 - 1784 CA 41.2170 2.6810 33.8420 C.3 114 GLY420114 1.0000 - 1785 HA1 41.7021 2.8772 32.8858 H 114 GLY420114 1.0000 - 1786 HA2 41.4098 3.4867 34.5504 H 114 GLY420114 1.0000 - 1787 C 39.7270 2.6600 33.5880 C.2 114 GLY420114 1.0000 - 1788 O 39.2230 3.4740 32.8070 O.2 114 GLY420114 1.0000 - 1789 N 38.9680 1.7550 34.2060 N.am 115 MET421115 1.0000 - 1790 HN 39.3737 1.1450 34.9300 H 115 MET421115 1.0000 - 1791 CA 37.5610 1.6350 33.8500 C.3 115 MET421115 1.0000 - 1792 HA 37.3538 2.0146 32.8495 H 115 MET421115 1.0000 - 1793 C 36.6550 2.4080 34.8030 C.2 115 MET421115 1.0000 - 1794 O 35.6620 2.9750 34.3500 O.2 115 MET421115 1.0000 - 1795 CB 37.0940 0.1720 33.8030 C.3 115 MET421115 1.0000 - 1796 HB1 37.1461 -0.3076 34.7805 H 115 MET421115 1.0000 - 1797 HB2 37.6993 -0.4310 33.1262 H 115 MET421115 1.0000 - 1798 CG 35.6450 0.0440 33.3280 C.3 115 MET421115 1.0000 - 1799 HG1 35.3370 0.8425 32.6530 H 115 MET421115 1.0000 - 1800 HG2 34.9184 0.0609 34.1404 H 115 MET421115 1.0000 - 1801 SD 35.3160 -1.4810 32.4340 S.3 115 MET421115 1.0000 - 1802 CE 34.3710 -2.4150 33.6350 C.3 115 MET421115 1.0000 - 1803 HE1 34.1007 -3.3827 33.2124 H 115 MET421115 1.0000 - 1804 HE2 34.9710 -2.5658 34.5324 H 115 MET421115 1.0000 - 1805 HE3 33.4653 -1.8657 33.8922 H 115 MET421115 1.0000 - 1806 N 36.9960 2.4360 36.0810 N.am 116 VAL422116 1.0000 - 1807 HN 37.8380 1.9188 36.3717 H 116 VAL422116 1.0000 - 1808 CA 36.2440 3.1600 37.1020 C.3 116 VAL422116 1.0000 - 1809 HA 35.2442 2.7486 37.2404 H 116 VAL422116 1.0000 - 1810 C 36.0710 4.6330 36.7460 C.2 116 VAL422116 1.0000 - 1811 O 35.1460 5.3090 37.1990 O.2 116 VAL422116 1.0000 - 1812 CB 36.9210 3.0410 38.4830 C.3 116 VAL422116 1.0000 - 1813 HB 37.3398 2.0447 38.6247 H 116 VAL422116 1.0000 - 1814 CG1 38.0500 4.0520 38.6210 C.3 116 VAL422116 1.0000 - 1815 HG11 38.5124 3.9493 39.6027 H 116 VAL422116 1.0000 - 1816 HG12 38.7966 3.8715 37.8476 H 116 VAL422116 1.0000 - 1817 HG13 37.6508 5.0604 38.5117 H 116 VAL422116 1.0000 - 1818 CG2 35.9060 3.2230 39.5980 C.3 116 VAL422116 1.0000 - 1819 HG21 36.4056 3.1351 40.5628 H 116 VAL422116 1.0000 - 1820 HG22 35.4474 4.2084 39.5153 H 116 VAL422116 1.0000 - 1821 HG23 35.1354 2.4563 39.5173 H 116 VAL422116 1.0000 - 1822 N 36.9670 5.1610 35.9240 N.am 117 GLU423117 1.0000 - 1823 HN 37.7660 4.5885 35.6161 H 117 GLU423117 1.0000 - 1824 CA 36.8480 6.5320 35.4460 C.3 117 GLU423117 1.0000 - 1825 HA 36.7089 7.2367 36.2659 H 117 GLU423117 1.0000 - 1826 C 35.6640 6.7030 34.5070 C.2 117 GLU423117 1.0000 - 1827 O 34.9570 7.7090 34.5760 O.2 117 GLU423117 1.0000 - 1828 CB 38.1870 6.9130 34.7890 C.3 117 GLU423117 1.0000 - 1829 HB1 38.1252 7.9438 34.4402 H 117 GLU423117 1.0000 - 1830 HB2 38.3686 6.2420 33.9494 H 117 GLU423117 1.0000 - 1831 CG 39.3010 6.7730 35.8270 C.3 117 GLU423117 1.0000 - 1832 HG1 39.4111 5.7601 36.2144 H 117 GLU423117 1.0000 - 1833 HG2 39.1576 7.3992 36.7075 H 117 GLU423117 1.0000 - 1834 CD 40.6680 7.1430 35.3000 C.2 117 GLU423117 1.0000 - 1835 OE1 40.7480 7.9750 34.3690 O.co2 117 GLU423117 1.0000 - 1836 OE2 41.6520 6.5880 35.8380 O.co2 117 GLU423117 1.0000 - 1837 N 35.4460 5.7210 33.6380 N.am 118 ILE424118 1.0000 - 1838 HN 36.1321 4.9547 33.5839 H 118 ILE424118 1.0000 - 1839 CA 34.2880 5.6740 32.7600 C.3 118 ILE424118 1.0000 - 1840 HA 34.1680 6.6168 32.2263 H 118 ILE424118 1.0000 - 1841 C 33.0120 5.4150 33.5580 C.2 118 ILE424118 1.0000 - 1842 O 31.9840 6.0640 33.3670 O.2 118 ILE424118 1.0000 - 1843 CB 34.4360 4.5790 31.6860 C.3 118 ILE424118 1.0000 - 1844 HB 34.3147 3.5973 32.1439 H 118 ILE424118 1.0000 - 1845 CG1 35.8240 4.4730 31.0620 C.3 118 ILE424118 1.0000 - 1846 HG11 35.9369 3.4663 30.6596 H 118 ILE424118 1.0000 - 1847 HG12 36.5602 4.6641 31.8427 H 118 ILE424118 1.0000 - 1848 CG2 33.3760 4.7670 30.6150 C.3 118 ILE424118 1.0000 - 1849 HG21 33.4832 3.9912 29.8569 H 118 ILE424118 1.0000 - 1850 HG22 32.3863 4.6987 31.0666 H 118 ILE424118 1.0000 - 1851 HG23 33.4966 5.7462 30.1516 H 118 ILE424118 1.0000 - 1852 CD1 36.1030 5.4380 29.9380 C.3 118 ILE424118 1.0000 - 1853 HD11 37.1149 5.2796 29.5652 H 118 ILE424118 1.0000 - 1854 HD12 35.3891 5.2729 29.1311 H 118 ILE424118 1.0000 - 1855 HD13 36.0070 6.4603 30.3038 H 118 ILE424118 1.0000 - 1856 N 33.0790 4.4560 34.4770 N.am 119 PHE425119 1.0000 - 1857 HN 33.9524 3.9175 34.5662 H 119 PHE425119 1.0000 - 1858 CA 31.9670 4.1360 35.3630 C.3 119 PHE425119 1.0000 - 1859 HA 31.1501 3.6919 34.7942 H 119 PHE425119 1.0000 - 1860 C 31.4580 5.4050 36.0480 C.2 119 PHE425119 1.0000 - 1861 O 30.2640 5.7020 36.0640 O.2 119 PHE425119 1.0000 - 1862 CB 32.3810 3.1440 36.4480 C.3 119 PHE425119 1.0000 - 1863 HB1 31.8185 3.3920 37.3481 H 119 PHE425119 1.0000 - 1864 HB2 33.4536 3.2598 36.6034 H 119 PHE425119 1.0000 - 1865 CG 32.1440 1.6710 36.1890 C.ar 119 PHE425119 1.0000 - 1866 CD1 31.7120 0.8340 37.2050 C.ar 119 PHE425119 1.0000 - 1867 HD1 31.5425 1.2425 38.2013 H 119 PHE425119 1.0000 - 1868 CD2 32.3560 1.1150 34.9380 C.ar 119 PHE425119 1.0000 - 1869 HD2 32.6990 1.7530 34.1235 H 119 PHE425119 1.0000 - 1870 CE1 31.4930 -0.5090 36.9750 C.ar 119 PHE425119 1.0000 - 1871 HE1 31.1401 -1.1460 37.7860 H 119 PHE425119 1.0000 - 1872 CE2 32.1430 -0.2290 34.6980 C.ar 119 PHE425119 1.0000 - 1873 HE2 32.3095 -0.6404 33.7025 H 119 PHE425119 1.0000 - 1874 CZ 31.7170 -1.0510 35.7280 C.ar 119 PHE425119 1.0000 - 1875 HZ 31.5605 -2.1156 35.5541 H 119 PHE425119 1.0000 - 1876 N 32.4210 6.1190 36.6160 N.am 120 ASP426120 1.0000 - 1877 HN 33.3982 5.8134 36.5040 H 120 ASP426120 1.0000 - 1878 CA 32.1440 7.3240 37.3950 C.3 120 ASP426120 1.0000 - 1879 HA 31.5218 7.0964 38.2606 H 120 ASP426120 1.0000 - 1880 C 31.4110 8.3650 36.5530 C.2 120 ASP426120 1.0000 - 1881 O 30.4800 9.0200 37.0200 O.2 120 ASP426120 1.0000 - 1882 CB 33.4430 7.8730 37.9860 C.3 120 ASP426120 1.0000 - 1883 HB1 33.3501 8.9066 38.3193 H 120 ASP426120 1.0000 - 1884 HB2 34.2683 7.8592 37.2741 H 120 ASP426120 1.0000 - 1885 CG 33.9180 7.0830 39.1950 C.2 120 ASP426120 1.0000 - 1886 OD1 33.1080 6.3670 39.8130 O.co2 120 ASP426120 1.0000 - 1887 OD2 35.1140 7.1650 39.5540 O.co2 120 ASP426120 1.0000 - 1888 N 31.7830 8.5250 35.2940 N.am 121 MET427121 1.0000 - 1889 HN 32.6034 8.0105 34.9431 H 121 MET427121 1.0000 - 1890 CA 31.0600 9.4120 34.3910 C.3 121 MET427121 1.0000 - 1891 HA 30.9602 10.3850 34.8720 H 121 MET427121 1.0000 - 1892 C 29.6620 8.9250 34.0320 C.2 121 MET427121 1.0000 - 1893 O 28.7030 9.7030 34.0770 O.2 121 MET427121 1.0000 - 1894 CB 31.9040 9.5720 33.1210 C.3 121 MET427121 1.0000 - 1895 HB1 31.3202 10.0067 32.3097 H 121 MET427121 1.0000 - 1896 HB2 32.2844 8.6110 32.7746 H 121 MET427121 1.0000 - 1897 CG 33.1040 10.4820 33.3640 C.3 121 MET427121 1.0000 - 1898 HG1 33.7322 10.0355 34.1348 H 121 MET427121 1.0000 - 1899 HG2 32.7438 11.4574 33.6910 H 121 MET427121 1.0000 - 1900 SD 34.0300 10.6450 31.8240 S.3 121 MET427121 1.0000 - 1901 CE 34.4190 8.9240 31.5390 C.3 121 MET427121 1.0000 - 1902 HE1 34.9960 8.8289 30.6192 H 121 MET427121 1.0000 - 1903 HE2 35.0032 8.5397 32.3751 H 121 MET427121 1.0000 - 1904 HE3 33.4954 8.3523 31.4486 H 121 MET427121 1.0000 - 1905 N 29.5380 7.6490 33.6790 N.am 122 LEU428122 1.0000 - 1906 HN 30.3883 7.0779 33.5712 H 122 LEU428122 1.0000 - 1907 CA 28.2380 7.0300 33.4390 C.3 122 LEU428122 1.0000 - 1908 HA 27.7253 7.4817 32.5898 H 122 LEU428122 1.0000 - 1909 C 27.3150 7.1680 34.6430 C.2 122 LEU428122 1.0000 - 1910 O 26.1790 7.6530 34.5620 O.2 122 LEU428122 1.0000 - 1911 CB 28.4520 5.5530 33.0610 C.3 122 LEU428122 1.0000 - 1912 HB1 27.4743 5.0729 33.0205 H 122 LEU428122 1.0000 - 1913 HB2 29.0791 5.0987 33.8281 H 122 LEU428122 1.0000 - 1914 CG 29.1330 5.2980 31.7160 C.3 122 LEU428122 1.0000 - 1915 HG 30.0061 5.9326 31.5644 H 122 LEU428122 1.0000 - 1916 CD1 29.6160 3.8670 31.5730 C.3 122 LEU428122 1.0000 - 1917 HD11 30.0918 3.7390 30.6007 H 122 LEU428122 1.0000 - 1918 HD12 30.3357 3.6454 32.3611 H 122 LEU428122 1.0000 - 1919 HD13 28.7681 3.1869 31.6543 H 122 LEU428122 1.0000 - 1920 CD2 28.1750 5.6370 30.5700 C.3 122 LEU428122 1.0000 - 1921 HD21 28.6690 5.4522 29.6161 H 122 LEU428122 1.0000 - 1922 HD22 27.2841 5.0134 30.6440 H 122 LEU428122 1.0000 - 1923 HD23 27.8893 6.6870 30.6332 H 122 LEU428122 1.0000 - 1924 N 27.7560 6.7590 35.8270 N.am 123 LEU429123 1.0000 - 1925 HN 28.6875 6.3255 35.8993 H 123 LEU429123 1.0000 - 1926 CA 26.9380 6.9150 37.0310 C.3 123 LEU429123 1.0000 - 1927 HA 25.9993 6.3628 36.9867 H 123 LEU429123 1.0000 - 1928 C 26.5480 8.3580 37.3070 C.2 123 LEU429123 1.0000 - 1929 O 25.4670 8.7020 37.7870 O.2 123 LEU429123 1.0000 - 1930 CB 27.6910 6.3520 38.2430 C.3 123 LEU429123 1.0000 - 1931 HB1 27.1075 6.6031 39.1287 H 123 LEU429123 1.0000 - 1932 HB2 28.6727 6.8254 38.2596 H 123 LEU429123 1.0000 - 1933 CG 27.9470 4.8510 38.3200 C.3 123 LEU429123 1.0000 - 1934 HG 28.1191 4.4472 37.3223 H 123 LEU429123 1.0000 - 1935 CD1 29.1740 4.5700 39.1810 C.3 123 LEU429123 1.0000 - 1936 HD11 29.3467 3.4948 39.2285 H 123 LEU429123 1.0000 - 1937 HD12 30.0449 5.0584 38.7438 H 123 LEU429123 1.0000 - 1938 HD13 29.0087 4.9557 40.1870 H 123 LEU429123 1.0000 - 1939 CD2 26.7470 4.1030 38.8860 C.3 123 LEU429123 1.0000 - 1940 HD21 26.9684 3.0364 38.9250 H 123 LEU429123 1.0000 - 1941 HD22 26.5330 4.4661 39.8912 H 123 LEU429123 1.0000 - 1942 HD23 25.8796 4.2704 38.2474 H 123 LEU429123 1.0000 - 1943 N 27.4250 9.3240 37.0200 N.am 124 ALA430124 1.0000 - 1944 HN 28.3545 9.1109 36.6307 H 124 ALA430124 1.0000 - 1945 CA 27.0020 10.6980 37.2850 C.3 124 ALA430124 1.0000 - 1946 HA 26.5703 10.7707 38.2832 H 124 ALA430124 1.0000 - 1947 C 25.9560 11.1300 36.2630 C.2 124 ALA430124 1.0000 - 1948 O 25.0500 11.9030 36.5640 O.2 124 ALA430124 1.0000 - 1949 CB 28.2010 11.6340 37.2820 C.3 124 ALA430124 1.0000 - 1950 HB1 27.8679 12.6526 37.4809 H 124 ALA430124 1.0000 - 1951 HB2 28.9055 11.3253 38.0544 H 124 ALA430124 1.0000 - 1952 HB3 28.6900 11.5957 36.3086 H 124 ALA430124 1.0000 - 1953 N 26.0600 10.6330 35.0290 N.am 125 THR431125 1.0000 - 1954 HN 26.8519 10.0243 34.7773 H 125 THR431125 1.0000 - 1955 CA 25.0360 10.9630 34.0380 C.3 125 THR431125 1.0000 - 1956 HA 24.9570 12.0413 33.8998 H 125 THR431125 1.0000 - 1957 C 23.6710 10.4480 34.4690 C.2 125 THR431125 1.0000 - 1958 O 22.6510 11.1100 34.3530 O.2 125 THR431125 1.0000 - 1959 CB 25.3910 10.3470 32.6740 C.3 125 THR431125 1.0000 - 1960 HB 25.2882 9.2621 32.6958 H 125 THR431125 1.0000 - 1961 OG1 26.7280 10.7340 32.3340 O.3 125 THR431125 1.0000 - 1962 HG1 27.3111 10.7385 33.1831 H 125 THR431125 1.0000 - 1963 CG2 24.4820 10.8780 31.5840 C.3 125 THR431125 1.0000 - 1964 HG21 24.7550 10.4261 30.6304 H 125 THR431125 1.0000 - 1965 HG22 23.4472 10.6298 31.8202 H 125 THR431125 1.0000 - 1966 HG23 24.5890 11.9606 31.5163 H 125 THR431125 1.0000 - 1967 N 23.6860 9.2130 34.9630 N.am 126 SER432126 1.0000 - 1968 HN 24.5831 8.7100 35.0191 H 126 SER432126 1.0000 - 1969 CA 22.4840 8.5530 35.4240 C.3 126 SER432126 1.0000 - 1970 HA 21.7594 8.4246 34.6199 H 126 SER432126 1.0000 - 1971 C 21.7880 9.3490 36.5340 C.2 126 SER432126 1.0000 - 1972 O 20.5640 9.4470 36.5590 O.2 126 SER432126 1.0000 - 1973 CB 22.8220 7.1570 35.9570 C.3 126 SER432126 1.0000 - 1974 HB1 23.1745 7.2398 36.9851 H 126 SER432126 1.0000 - 1975 HB2 23.6011 6.7138 35.3368 H 126 SER432126 1.0000 - 1976 OG 21.6560 6.3430 35.9150 O.3 126 SER432126 1.0000 - 1977 HG 20.8187 6.9425 35.8958 H 126 SER432126 1.0000 - 1978 N 22.6260 9.8610 37.4140 N.am 127 SER433127 1.0000 - 1979 HN 23.6253 9.6383 37.3016 H 127 SER433127 1.0000 - 1980 CA 22.2520 10.7160 38.5320 C.3 127 SER433127 1.0000 - 1981 HA 21.5866 10.1774 39.2067 H 127 SER433127 1.0000 - 1982 C 21.5350 11.9620 38.0190 C.2 127 SER433127 1.0000 - 1983 O 20.4690 12.3560 38.4940 O.2 127 SER433127 1.0000 - 1984 CB 23.5070 11.0570 39.3390 C.3 127 SER433127 1.0000 - 1985 HB1 24.0922 11.8699 38.9091 H 127 SER433127 1.0000 - 1986 HB2 24.2027 10.2232 39.4331 H 127 SER433127 1.0000 - 1987 OG 23.2310 11.4610 40.6670 O.3 127 SER433127 1.0000 - 1988 HG 23.4411 12.4639 40.7720 H 127 SER433127 1.0000 - 1989 N 22.1060 12.6050 37.0030 N.am 128 ARG434128 1.0000 - 1990 HN 22.9995 12.2541 36.6295 H 128 ARG434128 1.0000 - 1991 CA 21.5050 13.7930 36.4010 C.3 128 ARG434128 1.0000 - 1992 HA 21.3673 14.5980 37.1228 H 128 ARG434128 1.0000 - 1993 C 20.1340 13.5080 35.8050 C.2 128 ARG434128 1.0000 - 1994 O 19.1650 14.2480 36.0040 O.2 128 ARG434128 1.0000 - 1995 CB 22.4730 14.3310 35.3470 C.3 128 ARG434128 1.0000 - 1996 HB1 22.7038 13.5231 34.6526 H 128 ARG434128 1.0000 - 1997 HB2 23.3750 14.6718 35.8553 H 128 ARG434128 1.0000 - 1998 CG 21.9410 15.4920 34.5350 C.3 128 ARG434128 1.0000 - 1999 HG1 20.8951 15.3432 34.2667 H 128 ARG434128 1.0000 - 2000 HG2 22.5018 15.6194 33.6091 H 128 ARG434128 1.0000 - 2001 CD 22.0330 16.7970 35.3080 C.3 128 ARG434128 1.0000 - 2002 HD1 23.0749 17.0139 35.5437 H 128 ARG434128 1.0000 - 2003 HD2 21.4659 16.7176 36.2354 H 128 ARG434128 1.0000 - 2004 NE 21.4850 17.8910 34.5020 N.pl3 128 ARG434128 1.0000 - 2005 HE 21.7985 17.9687 33.5239 H 128 ARG434128 1.0000 - 2006 CZ 20.6140 18.7880 34.9430 C.cat 128 ARG434128 1.0000 - 2007 NH1 20.1830 18.7260 36.2000 N.pl3 128 ARG434128 1.0000 - 2008 HH11 19.5063 19.4206 36.5472 H 128 ARG434128 1.0000 - 2009 HH12 20.5259 17.9833 36.8259 H 128 ARG434128 1.0000 - 2010 NH2 20.1740 19.7470 34.1370 N.pl3 128 ARG434128 1.0000 - 2011 HH21 19.4973 20.4415 34.4844 H 128 ARG434128 1.0000 - 2012 HH22 20.5094 19.7965 33.1644 H 128 ARG434128 1.0000 - 2013 N 20.0210 12.4190 35.0480 N.am 129 PHE435129 1.0000 - 2014 HN 20.8557 11.8416 34.8724 H 129 PHE435129 1.0000 - 2015 CA 18.7410 12.0200 34.4580 C.3 129 PHE435129 1.0000 - 2016 HA 18.3642 12.7845 33.7785 H 129 PHE435129 1.0000 - 2017 C 17.6830 11.7950 35.5340 C.2 129 PHE435129 1.0000 - 2018 O 16.5140 12.1790 35.4510 O.2 129 PHE435129 1.0000 - 2019 CB 18.9370 10.7590 33.6160 C.3 129 PHE435129 1.0000 - 2020 HB1 17.9679 10.2693 33.5197 H 129 PHE435129 1.0000 - 2021 HB2 19.6502 10.1194 34.1359 H 129 PHE435129 1.0000 - 2022 CG 19.4690 10.9620 32.2130 C.ar 129 PHE435129 1.0000 - 2023 CD1 19.8730 9.8800 31.4460 C.ar 129 PHE435129 1.0000 - 2024 HD1 19.8038 8.8776 31.8685 H 129 PHE435129 1.0000 - 2025 CD2 19.5650 12.2240 31.6500 C.ar 129 PHE435129 1.0000 - 2026 HD2 19.2545 13.0957 32.2260 H 129 PHE435129 1.0000 - 2027 CE1 20.3620 10.0340 30.1590 C.ar 129 PHE435129 1.0000 - 2028 HE1 20.6707 9.1634 29.5803 H 129 PHE435129 1.0000 - 2029 CE2 20.0500 12.3910 30.3660 C.ar 129 PHE435129 1.0000 - 2030 HE2 20.1140 13.3925 29.9405 H 129 PHE435129 1.0000 - 2031 CZ 20.4550 11.3020 29.6150 C.ar 129 PHE435129 1.0000 - 2032 HZ 20.8430 11.4418 28.6060 H 129 PHE435129 1.0000 - 2033 N 18.1000 11.1390 36.6140 N.am 130 ARG436130 1.0000 - 2034 HN 19.0766 10.8153 36.6632 H 130 ARG436130 1.0000 - 2035 CA 17.2000 10.8700 37.7290 C.3 130 ARG436130 1.0000 - 2036 HA 16.3825 10.2276 37.4018 H 130 ARG436130 1.0000 - 2037 C 16.6200 12.1780 38.2590 C.2 130 ARG436130 1.0000 - 2038 O 15.4100 12.3780 38.3030 O.2 130 ARG436130 1.0000 - 2039 CB 17.9760 10.1410 38.8200 C.3 130 ARG436130 1.0000 - 2040 HB1 18.4767 10.8907 39.4327 H 130 ARG436130 1.0000 - 2041 HB2 18.6998 9.4858 38.3353 H 130 ARG436130 1.0000 - 2042 CG 17.1520 9.2790 39.7560 C.3 130 ARG436130 1.0000 - 2043 HG1 16.6418 8.4953 39.1960 H 130 ARG436130 1.0000 - 2044 HG2 16.4048 9.8856 40.2676 H 130 ARG436130 1.0000 - 2045 CD 18.0490 8.6280 40.7990 C.3 130 ARG436130 1.0000 - 2046 HD1 17.5005 7.9234 41.4241 H 130 ARG436130 1.0000 - 2047 HD2 18.4960 9.3641 41.4672 H 130 ARG436130 1.0000 - 2048 NE 19.1480 7.8870 40.1860 N.pl3 130 ARG436130 1.0000 - 2049 HE 18.9282 7.3060 39.3644 H 130 ARG436130 1.0000 - 2050 CZ 20.4050 7.9030 40.6030 C.cat 130 ARG436130 1.0000 - 2051 NH1 20.7430 8.6380 41.6550 N.pl3 130 ARG436130 1.0000 - 2052 HH11 21.7199 8.6519 41.9810 H 130 ARG436130 1.0000 - 2053 HH12 20.0284 9.1946 42.1454 H 130 ARG436130 1.0000 - 2054 NH2 21.3230 7.1850 39.9680 N.pl3 130 ARG436130 1.0000 - 2055 HH21 22.3007 7.1969 40.2917 H 130 ARG436130 1.0000 - 2056 HH22 21.0576 6.6158 39.1516 H 130 ARG436130 1.0000 - 2057 N 17.5450 13.0440 38.6370 N.am 131 MET437131 1.0000 - 2058 HN 18.5277 12.7520 38.5373 H 131 MET437131 1.0000 - 2059 CA 17.3030 14.3670 39.1790 C.3 131 MET437131 1.0000 - 2060 HA 16.7712 14.3388 40.1300 H 131 MET437131 1.0000 - 2061 C 16.4640 15.2370 38.2480 C.2 131 MET437131 1.0000 - 2062 O 15.7530 16.1340 38.7090 O.2 131 MET437131 1.0000 - 2063 CB 18.6540 15.0380 39.4600 C.3 131 MET437131 1.0000 - 2064 HB1 19.3799 14.6590 38.7406 H 131 MET437131 1.0000 - 2065 HB2 18.9546 14.7880 40.4774 H 131 MET437131 1.0000 - 2066 CG 18.6390 16.5510 39.3440 C.3 131 MET437131 1.0000 - 2067 HG1 17.8036 17.0083 39.8741 H 131 MET437131 1.0000 - 2068 HG2 18.5624 16.8962 38.3129 H 131 MET437131 1.0000 - 2069 SD 20.1270 17.3200 40.0120 S.3 131 MET437131 1.0000 - 2070 CE 19.4000 18.4250 41.2220 C.3 131 MET437131 1.0000 - 2071 HE1 20.1896 18.9798 41.7288 H 131 MET437131 1.0000 - 2072 HE2 18.7301 19.1235 40.7206 H 131 MET437131 1.0000 - 2073 HE3 18.8377 17.8445 41.9534 H 131 MET437131 1.0000 - 2074 N 16.5410 14.9880 36.9450 N.am 132 MET438132 1.0000 - 2075 HN 17.1567 14.2339 36.6087 H 132 MET438132 1.0000 - 2076 CA 15.7680 15.7650 35.9840 C.3 132 MET438132 1.0000 - 2077 HA 15.6083 16.7723 36.3685 H 132 MET438132 1.0000 - 2078 C 14.4180 15.0980 35.7500 C.2 132 MET438132 1.0000 - 2079 O 13.5860 15.6800 35.0620 O.2 132 MET438132 1.0000 - 2080 CB 16.4320 15.8590 34.6200 C.3 132 MET438132 1.0000 - 2081 HB1 15.6635 16.1111 33.8893 H 132 MET438132 1.0000 - 2082 HB2 16.8794 14.8904 34.3971 H 132 MET438132 1.0000 - 2083 CG 17.5310 16.9000 34.4910 C.3 132 MET438132 1.0000 - 2084 HG1 18.3668 16.6188 35.1317 H 132 MET438132 1.0000 - 2085 HG2 17.1415 17.8709 34.7973 H 132 MET438132 1.0000 - 2086 SD 18.0770 16.9750 32.7710 S.3 132 MET438132 1.0000 - 2087 CE 16.5510 17.5080 31.9810 C.3 132 MET438132 1.0000 - 2088 HE1 16.7119 17.6053 30.9073 H 132 MET438132 1.0000 - 2089 HE2 15.7692 16.7712 32.1654 H 132 MET438132 1.0000 - 2090 HE3 16.2461 18.4709 32.3909 H 132 MET438132 1.0000 - 2091 N 14.3090 13.8980 36.3100 N.am 133 ASN439133 1.0000 - 2092 HN 15.0619 13.5344 36.9115 H 133 ASN439133 1.0000 - 2093 CA 13.1100 13.0990 36.0640 C.3 133 ASN439133 1.0000 - 2094 HA 13.2173 12.1152 36.5209 H 133 ASN439133 1.0000 - 2095 C 12.8960 12.9270 34.5620 C.2 133 ASN439133 1.0000 - 2096 O 11.7930 13.1140 34.0430 O.2 133 ASN439133 1.0000 - 2097 CB 11.9020 13.7440 36.7410 C.3 133 ASN439133 1.0000 - 2098 HB1 11.5015 14.5068 36.0733 H 133 ASN439133 1.0000 - 2099 HB2 12.2325 14.1907 37.6787 H 133 ASN439133 1.0000 - 2100 CG 10.7810 12.7770 37.0610 C.2 133 ASN439133 1.0000 - 2101 OD1 11.0090 11.6010 37.3340 O.2 133 ASN439133 1.0000 - 2102 ND2 9.5470 13.2640 37.0360 N.am 133 ASN439133 1.0000 - 2103 HD21 9.3890 14.2549 36.8033 H 133 ASN439133 1.0000 - 2104 HD22 8.7471 12.6511 37.2491 H 133 ASN439133 1.0000 - 2105 N 13.9580 12.5540 33.8500 N.am 134 LEU440134 1.0000 - 2106 HN 14.8728 12.4527 34.3123 H 134 LEU440134 1.0000 - 2107 CA 13.8360 12.2870 32.4170 C.3 134 LEU440134 1.0000 - 2108 HA 13.6093 13.2027 31.8709 H 134 LEU440134 1.0000 - 2109 C 12.7210 11.2860 32.1470 C.2 134 LEU440134 1.0000 - 2110 O 12.5990 10.2810 32.8480 O.2 134 LEU440134 1.0000 - 2111 CB 15.1700 11.7820 31.8570 C.3 134 LEU440134 1.0000 - 2112 HB1 15.4650 10.9060 32.4346 H 134 LEU440134 1.0000 - 2113 HB2 15.9013 12.5836 31.9611 H 134 LEU440134 1.0000 - 2114 CG 15.1660 11.3670 30.3830 C.3 134 LEU440134 1.0000 - 2115 HG 14.3300 10.7018 30.1668 H 134 LEU440134 1.0000 - 2116 CD1 15.0440 12.5830 29.4740 C.3 134 LEU440134 1.0000 - 2117 HD11 15.0436 12.2604 28.4328 H 134 LEU440134 1.0000 - 2118 HD12 14.1139 13.1080 29.6915 H 134 LEU440134 1.0000 - 2119 HD13 15.8871 13.2520 29.6462 H 134 LEU440134 1.0000 - 2120 CD2 16.4060 10.5660 30.0290 C.3 134 LEU440134 1.0000 - 2121 HD21 16.3709 10.2876 28.9757 H 134 LEU440134 1.0000 - 2122 HD22 17.2944 11.1694 30.2154 H 134 LEU440134 1.0000 - 2123 HD23 16.4442 9.6650 30.6413 H 134 LEU440134 1.0000 - 2124 N 11.8830 11.5470 31.1470 N.am 135 GLN441135 1.0000 - 2125 HN 12.0138 12.3986 30.5826 H 135 GLN441135 1.0000 - 2126 CA 10.7830 10.6430 30.8410 C.3 135 GLN441135 1.0000 - 2127 HA 10.5759 10.0247 31.7145 H 135 GLN441135 1.0000 - 2128 C 11.1780 9.7560 29.6590 C.2 135 GLN441135 1.0000 - 2129 O 12.1010 10.1280 28.9280 O.2 135 GLN441135 1.0000 - 2130 CB 9.5100 11.4160 30.5290 C.3 135 GLN441135 1.0000 - 2131 HB1 8.7821 10.7194 30.1131 H 135 GLN441135 1.0000 - 2132 HB2 9.7535 12.1958 29.8074 H 135 GLN441135 1.0000 - 2133 CG 8.8630 12.0910 31.7330 C.3 135 GLN441135 1.0000 - 2134 HG1 7.8259 12.3766 31.5570 H 135 GLN441135 1.0000 - 2135 HG2 9.3721 13.0063 32.0349 H 135 GLN441135 1.0000 - 2136 CD 8.8400 11.2110 32.9670 C.2 135 GLN441135 1.0000 - 2137 OE1 8.3170 10.0970 32.9420 O.2 135 GLN441135 1.0000 - 2138 NE2 9.3970 11.6730 34.0770 N.am 135 GLN441135 1.0000 - 2139 HE21 9.8314 12.6069 34.0850 H 135 GLN441135 1.0000 - 2140 HE22 9.3954 11.0983 34.9318 H 135 GLN441135 1.0000 - 2141 N 10.5020 8.6270 29.4990 N.am 136 GLY442136 1.0000 - 2142 HN 9.7159 8.4507 30.1407 H 136 GLY442136 1.0000 - 2143 CA 10.7800 7.6210 28.4940 C.3 136 GLY442136 1.0000 - 2144 HA1 10.1596 6.7312 28.6006 H 136 GLY442136 1.0000 - 2145 HA2 11.8111 7.2685 28.5196 H 136 GLY442136 1.0000 - 2146 C 10.5490 8.1180 27.0810 C.2 136 GLY442136 1.0000 - 2147 O 11.1500 7.6300 26.1230 O.2 136 GLY442136 1.0000 - 2148 N 9.6550 9.0920 26.9700 N.am 137 GLU443137 1.0000 - 2149 HN 9.2032 9.4474 27.8247 H 137 GLU443137 1.0000 - 2150 CA 9.2870 9.6780 25.6920 C.3 137 GLU443137 1.0000 - 2151 HA 9.1525 8.8931 24.9477 H 137 GLU443137 1.0000 - 2152 C 10.3890 10.6320 25.2170 C.2 137 GLU443137 1.0000 - 2153 O 10.6270 10.6890 24.0130 O.2 137 GLU443137 1.0000 - 2154 CB 7.9580 10.4290 25.7720 C.3 137 GLU443137 1.0000 - 2155 HB1 7.8141 10.9640 24.8333 H 137 GLU443137 1.0000 - 2156 HB2 8.0117 11.1245 26.6095 H 137 GLU443137 1.0000 - 2157 CG 6.7370 9.5530 25.9870 C.3 137 GLU443137 1.0000 - 2158 HG1 6.7248 8.7059 25.3011 H 137 GLU443137 1.0000 - 2159 HG2 5.8120 10.1083 25.8313 H 137 GLU443137 1.0000 - 2160 CD 6.6930 8.9920 27.3950 C.2 137 GLU443137 1.0000 - 2161 OE1 7.1770 9.6840 28.3150 O.co2 137 GLU443137 1.0000 - 2162 OE2 6.1990 7.8650 27.5780 O.co2 137 GLU443137 1.0000 - 2163 N 10.9920 11.3300 26.1640 N.am 138 GLU444138 1.0000 - 2164 HN 10.6404 11.1965 27.1229 H 138 GLU444138 1.0000 - 2165 CA 12.0940 12.2640 26.0070 C.3 138 GLU444138 1.0000 - 2166 HA 11.8861 12.9674 25.2008 H 138 GLU444138 1.0000 - 2167 C 13.3870 11.5160 25.6750 C.2 138 GLU444138 1.0000 - 2168 O 14.0980 11.8860 24.7420 O.2 138 GLU444138 1.0000 - 2169 CB 12.2940 13.1140 27.2660 C.3 138 GLU444138 1.0000 - 2170 HB1 13.1604 13.7564 27.1084 H 138 GLU444138 1.0000 - 2171 HB2 12.4602 12.4414 28.1075 H 138 GLU444138 1.0000 - 2172 CG 11.1230 14.0080 27.6220 C.3 138 GLU444138 1.0000 - 2173 HG1 10.2341 13.3851 27.7219 H 138 GLU444138 1.0000 - 2174 HG2 10.9924 14.7367 26.8220 H 138 GLU444138 1.0000 - 2175 CD 11.2980 14.7720 28.9170 C.2 138 GLU444138 1.0000 - 2176 OE1 11.7490 14.1850 29.9190 O.co2 138 GLU444138 1.0000 - 2177 OE2 10.9840 15.9830 28.9440 O.co2 138 GLU444138 1.0000 - 2178 N 13.6680 10.4570 26.4240 N.am 139 PHE445139 1.0000 - 2179 HN 13.0540 10.2365 27.2211 H 139 PHE445139 1.0000 - 2180 CA 14.8120 9.5950 26.1610 C.3 139 PHE445139 1.0000 - 2181 HA 15.7621 10.1133 26.2909 H 139 PHE445139 1.0000 - 2182 C 14.8130 9.0510 24.7480 C.2 139 PHE445139 1.0000 - 2183 O 15.8180 8.9010 24.0580 O.2 139 PHE445139 1.0000 - 2184 CB 14.7960 8.4230 27.1550 C.3 139 PHE445139 1.0000 - 2185 HB1 13.7702 8.0668 27.2500 H 139 PHE445139 1.0000 - 2186 HB2 15.1667 8.7816 28.1153 H 139 PHE445139 1.0000 - 2187 CG 15.6560 7.2500 26.7360 C.ar 139 PHE445139 1.0000 - 2188 CD1 17.0290 7.3070 26.9120 C.ar 139 PHE445139 1.0000 - 2189 HD1 17.4777 8.1965 27.3543 H 139 PHE445139 1.0000 - 2190 CD2 15.1140 6.1030 26.1810 C.ar 139 PHE445139 1.0000 - 2191 HD2 14.0342 6.0286 26.0518 H 139 PHE445139 1.0000 - 2192 CE1 17.8390 6.2500 26.5340 C.ar 139 PHE445139 1.0000 - 2193 HE1 18.9158 6.3093 26.6925 H 139 PHE445139 1.0000 - 2194 CE2 15.9180 5.0530 25.7890 C.ar 139 PHE445139 1.0000 - 2195 HE2 15.4720 4.1636 25.3438 H 139 PHE445139 1.0000 - 2196 CZ 17.2940 5.1260 25.9600 C.ar 139 PHE445139 1.0000 - 2197 HZ 17.9340 4.3025 25.6431 H 139 PHE445139 1.0000 - 2198 N 13.6350 8.6760 24.2320 N.am 140 VAL446140 1.0000 - 2199 HN 12.7450 8.7843 24.7390 H 140 VAL446140 1.0000 - 2200 CA 13.7160 8.0990 22.8870 C.3 140 VAL446140 1.0000 - 2201 HA 14.4948 7.3364 22.8866 H 140 VAL446140 1.0000 - 2202 C 14.0570 9.2090 21.9100 C.2 140 VAL446140 1.0000 - 2203 O 14.7300 8.9730 20.9050 O.2 140 VAL446140 1.0000 - 2204 CB 12.4210 7.3760 22.5010 C.3 140 VAL446140 1.0000 - 2205 HB 12.4338 7.1183 21.4420 H 140 VAL446140 1.0000 - 2206 CG1 12.2690 6.0920 23.3150 C.3 140 VAL446140 1.0000 - 2207 HG11 11.3451 5.5883 23.0309 H 140 VAL446140 1.0000 - 2208 HG12 13.1159 5.4344 23.1188 H 140 VAL446140 1.0000 - 2209 HG13 12.2375 6.3360 24.3769 H 140 VAL446140 1.0000 - 2210 CG2 11.2230 8.2870 22.7080 C.3 140 VAL446140 1.0000 - 2211 HG21 10.3114 7.7584 22.4293 H 140 VAL446140 1.0000 - 2212 HG22 11.1660 8.5807 23.7561 H 140 VAL446140 1.0000 - 2213 HG23 11.3308 9.1765 22.0873 H 140 VAL446140 1.0000 - 2214 N 13.6040 10.4320 22.2160 N.am 141 CYS447141 1.0000 - 2215 HN 13.0474 10.5990 23.0664 H 141 CYS447141 1.0000 - 2216 CA 13.9310 11.5230 21.2940 C.3 141 CYS447141 1.0000 - 2217 HA 13.6274 11.2524 20.2827 H 141 CYS447141 1.0000 - 2218 C 15.4340 11.7810 21.3160 C.2 141 CYS447141 1.0000 - 2219 O 16.1190 11.9450 20.3080 O.2 141 CYS447141 1.0000 - 2220 CB 13.1570 12.7860 21.6420 C.3 141 CYS447141 1.0000 - 2221 HB1 13.6177 13.6174 21.1085 H 141 CYS447141 1.0000 - 2222 HB2 13.2202 12.9296 22.7207 H 141 CYS447141 1.0000 - 2223 SG 11.4020 12.7900 21.2110 S.3 141 CYS447141 1.0000 - 2224 HG 10.9704 14.0541 21.1047 H 141 CYS447141 1.0000 - 2225 N 15.9690 11.8230 22.5420 N.am 142 LEU448142 1.0000 - 2226 HN 15.3719 11.7024 23.3725 H 142 LEU448142 1.0000 - 2227 CA 17.3990 12.0400 22.6940 C.3 142 LEU448142 1.0000 - 2228 HA 17.6920 13.0219 22.3224 H 142 LEU448142 1.0000 - 2229 C 18.2000 11.0000 21.9260 C.2 142 LEU448142 1.0000 - 2230 O 19.0960 11.3680 21.1590 O.2 142 LEU448142 1.0000 - 2231 CB 17.7870 12.0110 24.1680 C.3 142 LEU448142 1.0000 - 2232 HB1 18.8699 11.9035 24.2298 H 142 LEU448142 1.0000 - 2233 HB2 17.2853 11.1620 24.6324 H 142 LEU448142 1.0000 - 2234 CG 17.4070 13.2590 24.9710 C.3 142 LEU448142 1.0000 - 2235 HG 16.3399 13.2378 25.1924 H 142 LEU448142 1.0000 - 2236 CD1 18.1940 13.2840 26.2720 C.3 142 LEU448142 1.0000 - 2237 HD11 17.9239 14.1719 26.8436 H 142 LEU448142 1.0000 - 2238 HD12 17.9618 12.3927 26.8549 H 142 LEU448142 1.0000 - 2239 HD13 19.2612 13.3054 26.0513 H 142 LEU448142 1.0000 - 2240 CD2 17.6360 14.5170 24.1510 C.3 142 LEU448142 1.0000 - 2241 HD21 17.3596 15.3910 24.7407 H 142 LEU448142 1.0000 - 2242 HD22 18.6880 14.5842 23.8739 H 142 LEU448142 1.0000 - 2243 HD23 17.0249 14.4797 23.2492 H 142 LEU448142 1.0000 - 2244 N 17.8740 9.7220 22.1440 N.am 143 LYS449143 1.0000 - 2245 HN 17.0837 9.4797 22.7585 H 143 LYS449143 1.0000 - 2246 CA 18.6650 8.6680 21.4900 C.3 143 LYS449143 1.0000 - 2247 HA 19.7010 8.6813 21.8287 H 143 LYS449143 1.0000 - 2248 C 18.6750 8.8400 19.9800 C.2 143 LYS449143 1.0000 - 2249 O 19.6850 8.6390 19.2920 O.2 143 LYS449143 1.0000 - 2250 CB 18.1430 7.2930 21.9010 C.3 143 LYS449143 1.0000 - 2251 HB1 17.1296 7.1845 21.5146 H 143 LYS449143 1.0000 - 2252 HB2 18.1488 7.2385 22.9896 H 143 LYS449143 1.0000 - 2253 CG 18.9560 6.1240 21.3820 C.3 143 LYS449143 1.0000 - 2254 HG1 20.0236 6.3400 21.4239 H 143 LYS449143 1.0000 - 2255 HG2 18.7014 5.8988 20.3464 H 143 LYS449143 1.0000 - 2256 CD 18.7020 4.8750 22.2050 C.3 143 LYS449143 1.0000 - 2257 HD1 18.8577 5.0374 23.2715 H 143 LYS449143 1.0000 - 2258 HD2 19.3557 4.0489 21.9251 H 143 LYS449143 1.0000 - 2259 CE 17.2850 4.3600 22.0590 C.3 143 LYS449143 1.0000 - 2260 HE1 16.9076 4.4872 21.0444 H 143 LYS449143 1.0000 - 2261 HE2 16.5924 4.8790 22.7215 H 143 LYS449143 1.0000 - 2262 NZ 17.1840 2.9090 22.3790 N.4 143 LYS449143 1.0000 - 2263 HZ1 16.2079 2.5995 22.2679 H 143 LYS449143 1.0000 - 2264 HZ2 17.7884 2.3731 21.7400 H 143 LYS449143 1.0000 - 2265 HZ3 17.4857 2.7494 23.3508 H 143 LYS449143 1.0000 - 2266 N 17.5380 9.2470 19.4220 N.am 144 SER450144 1.0000 - 2267 HN 16.7095 9.4169 20.0099 H 144 SER450144 1.0000 - 2268 CA 17.4610 9.4540 17.9760 C.3 144 SER450144 1.0000 - 2269 HA 17.8696 8.6229 17.4012 H 144 SER450144 1.0000 - 2270 C 18.2200 10.6860 17.5060 C.2 144 SER450144 1.0000 - 2271 O 18.7480 10.7080 16.3940 O.2 144 SER450144 1.0000 - 2272 CB 15.9870 9.5510 17.5670 C.3 144 SER450144 1.0000 - 2273 HB1 15.9202 9.7156 16.4916 H 144 SER450144 1.0000 - 2274 HB2 15.5197 10.3833 18.0934 H 144 SER450144 1.0000 - 2275 OG 15.3260 8.3460 17.9040 O.3 144 SER450144 1.0000 - 2276 HG 14.3386 8.5443 18.1201 H 144 SER450144 1.0000 - 2277 N 18.3020 11.7290 18.3320 N.am 145 ILE451145 1.0000 - 2278 HN 17.8145 11.7156 19.2392 H 145 ILE451145 1.0000 - 2279 CA 19.0920 12.8910 17.9340 C.3 145 ILE451145 1.0000 - 2280 HA 18.7703 13.2555 16.9584 H 145 ILE451145 1.0000 - 2281 C 20.5710 12.5280 17.8490 C.2 145 ILE451145 1.0000 - 2282 O 21.2550 12.9320 16.9130 O.2 145 ILE451145 1.0000 - 2283 CB 18.8910 14.0700 18.9060 C.3 145 ILE451145 1.0000 - 2284 HB 18.8828 13.7050 19.9331 H 145 ILE451145 1.0000 - 2285 CG1 17.5300 14.7540 18.7930 C.3 145 ILE451145 1.0000 - 2286 HG11 16.7230 14.0730 18.5224 H 145 ILE451145 1.0000 - 2287 HG12 17.5018 15.5432 18.0417 H 145 ILE451145 1.0000 - 2288 CG2 20.0200 15.0690 18.7430 C.3 145 ILE451145 1.0000 - 2289 HG21 19.8727 15.9002 19.4325 H 145 ILE451145 1.0000 - 2290 HG22 20.9708 14.5820 18.9596 H 145 ILE451145 1.0000 - 2291 HG23 20.0292 15.4439 17.7195 H 145 ILE451145 1.0000 - 2292 CD1 17.0780 15.4140 20.0790 C.3 145 ILE451145 1.0000 - 2293 HD11 16.1044 15.8798 19.9263 H 145 ILE451145 1.0000 - 2294 HD12 17.0017 14.6636 20.8658 H 145 ILE451145 1.0000 - 2295 HD13 17.8020 16.1744 20.3718 H 145 ILE451145 1.0000 - 2296 N 21.0790 11.7590 18.8040 N.am 146 ILE452146 1.0000 - 2297 HN 20.4785 11.4921 19.5971 H 146 ILE452146 1.0000 - 2298 CA 22.4540 11.2780 18.7730 C.3 146 ILE452146 1.0000 - 2299 HA 23.1769 12.0921 18.8258 H 146 ILE452146 1.0000 - 2300 C 22.7650 10.5020 17.4980 C.2 146 ILE452146 1.0000 - 2301 O 23.7780 10.7840 16.8660 O.2 146 ILE452146 1.0000 - 2302 CB 22.7550 10.3510 19.9630 C.3 146 ILE452146 1.0000 - 2303 HB 21.9569 9.6170 20.0743 H 146 ILE452146 1.0000 - 2304 CG1 22.7540 11.0440 21.3300 C.3 146 ILE452146 1.0000 - 2305 HG11 21.8625 11.6533 21.4786 H 146 ILE452146 1.0000 - 2306 HG12 23.6118 11.7051 21.4537 H 146 ILE452146 1.0000 - 2307 CG2 24.0660 9.6230 19.7340 C.3 146 ILE452146 1.0000 - 2308 HG21 24.2717 8.9687 20.5812 H 146 ILE452146 1.0000 - 2309 HG22 23.9972 9.0272 18.8238 H 146 ILE452146 1.0000 - 2310 HG23 24.8725 10.3492 19.6322 H 146 ILE452146 1.0000 - 2311 CD1 22.8000 10.0430 22.4780 C.3 146 ILE452146 1.0000 - 2312 HD11 22.7977 10.5781 23.4276 H 146 ILE452146 1.0000 - 2313 HD12 21.9283 9.3906 22.4271 H 146 ILE452146 1.0000 - 2314 HD13 23.7070 9.4433 22.4017 H 146 ILE452146 1.0000 - 2315 N 21.9210 9.5350 17.1250 N.am 147 LEU453147 1.0000 - 2316 HN 21.1312 9.2887 17.7386 H 147 LEU453147 1.0000 - 2317 CA 22.0980 8.8230 15.8660 C.3 147 LEU453147 1.0000 - 2318 HA 22.9947 8.2035 15.8844 H 147 LEU453147 1.0000 - 2319 C 22.2310 9.7920 14.6960 C.2 147 LEU453147 1.0000 - 2320 O 23.1150 9.6840 13.8480 O.2 147 LEU453147 1.0000 - 2321 CB 20.9290 7.8610 15.6150 C.3 147 LEU453147 1.0000 - 2322 HB1 20.0097 8.4205 15.7877 H 147 LEU453147 1.0000 - 2323 HB2 21.0361 7.0349 16.3180 H 147 LEU453147 1.0000 - 2324 CG 20.7810 7.2240 14.2370 C.3 147 LEU453147 1.0000 - 2325 HG 20.9054 7.9713 13.4533 H 147 LEU453147 1.0000 - 2326 CD1 21.8280 6.1390 14.0330 C.3 147 LEU453147 1.0000 - 2327 HD11 21.7058 5.6968 13.0443 H 147 LEU453147 1.0000 - 2328 HD12 22.8239 6.5743 14.1152 H 147 LEU453147 1.0000 - 2329 HD13 21.7054 5.3675 14.7932 H 147 LEU453147 1.0000 - 2330 CD2 19.3950 6.6200 14.0390 C.3 147 LEU453147 1.0000 - 2331 HD21 19.3300 6.1764 13.0455 H 147 LEU453147 1.0000 - 2332 HD22 19.2224 5.8508 14.7918 H 147 LEU453147 1.0000 - 2333 HD23 18.6405 7.4004 14.1380 H 147 LEU453147 1.0000 - 2334 N 21.3360 10.7670 14.6240 N.am 148 LEU454148 1.0000 - 2335 HN 20.6646 10.8851 15.3961 H 148 LEU454148 1.0000 - 2336 CA 21.2710 11.6780 13.4870 C.3 148 LEU454148 1.0000 - 2337 HA 21.4327 11.1881 12.5268 H 148 LEU454148 1.0000 - 2338 C 22.3020 12.7910 13.5420 C.2 148 LEU454148 1.0000 - 2339 O 22.8780 13.1430 12.5060 O.2 148 LEU454148 1.0000 - 2340 CB 19.8370 12.2300 13.4170 C.3 148 LEU454148 1.0000 - 2341 HB1 19.7716 13.0636 12.7177 H 148 LEU454148 1.0000 - 2342 HB2 19.5061 12.5862 14.3926 H 148 LEU454148 1.0000 - 2343 CG 18.8480 11.1450 12.9510 C.3 148 LEU454148 1.0000 - 2344 HG 18.9215 10.2505 13.5696 H 148 LEU454148 1.0000 - 2345 CD1 17.4190 11.6360 13.0250 C.3 148 LEU454148 1.0000 - 2346 HD11 16.7455 10.8474 12.6896 H 148 LEU454148 1.0000 - 2347 HD12 17.1794 11.9045 14.0539 H 148 LEU454148 1.0000 - 2348 HD13 17.3011 12.5104 12.3849 H 148 LEU454148 1.0000 - 2349 CD2 19.2030 10.7000 11.5430 C.3 148 LEU454148 1.0000 - 2350 HD21 18.5015 9.9324 11.2163 H 148 LEU454148 1.0000 - 2351 HD22 19.1479 11.5533 10.8670 H 148 LEU454148 1.0000 - 2352 HD23 20.2147 10.2945 11.5338 H 148 LEU454148 1.0000 - 2353 N 22.5680 13.3270 14.7230 N.am 149 ASN455149 1.0000 - 2354 HN 22.0690 12.9671 15.5490 H 149 ASN455149 1.0000 - 2355 CA 23.5290 14.3970 14.9080 C.3 149 ASN455149 1.0000 - 2356 HA 23.4048 15.1025 14.0865 H 149 ASN455149 1.0000 - 2357 C 24.9910 13.9900 14.9250 C.2 149 ASN455149 1.0000 - 2358 O 25.8240 14.7430 14.4110 O.2 149 ASN455149 1.0000 - 2359 CB 23.2810 15.1210 16.2560 C.3 149 ASN455149 1.0000 - 2360 HB1 23.4352 14.4391 17.0923 H 149 ASN455149 1.0000 - 2361 HB2 22.2599 15.4990 16.3068 H 149 ASN455149 1.0000 - 2362 CG 24.2310 16.2930 16.4160 C.2 149 ASN455149 1.0000 - 2363 OD1 24.2840 17.1780 15.5650 O.2 149 ASN455149 1.0000 - 2364 ND2 25.0030 16.3440 17.4950 N.am 149 ASN455149 1.0000 - 2365 HD21 24.9502 15.5966 18.2018 H 149 ASN455149 1.0000 - 2366 HD22 25.6548 17.1309 17.6252 H 149 ASN455149 1.0000 - 2367 N 25.3620 12.8640 15.5290 N.am 150 SER456150 1.0000 - 2368 HN 24.6706 12.1426 15.7791 H 150 SER456150 1.0000 - 2369 CA 26.7890 12.6820 15.8280 C.3 150 SER456150 1.0000 - 2370 HA 27.1070 13.4988 16.4759 H 150 SER456150 1.0000 - 2371 C 27.7020 12.6820 14.6130 C.2 150 SER456150 1.0000 - 2372 O 28.8050 13.2490 14.7070 O.2 150 SER456150 1.0000 - 2373 CB 26.9340 11.4130 16.6840 C.3 150 SER456150 1.0000 - 2374 HB1 27.9918 11.2340 16.8766 H 150 SER456150 1.0000 - 2375 HB2 26.5066 10.5691 16.1424 H 150 SER456150 1.0000 - 2376 OG 26.2380 11.6030 17.9200 O.3 150 SER456150 1.0000 - 2377 HG 26.1997 12.6081 18.1420 H 150 SER456150 1.0000 - 2378 N 27.3580 12.1290 13.4560 N.am 151 GLY457151 1.0000 - 2379 HN 26.4481 11.6530 13.3766 H 151 GLY457151 1.0000 - 2380 CA 28.2360 12.1800 12.2990 C.3 151 GLY457151 1.0000 - 2381 HA1 28.2589 11.1806 11.8645 H 151 GLY457151 1.0000 - 2382 HA2 29.2210 12.4853 12.6522 H 151 GLY457151 1.0000 - 2383 C 27.8790 13.1230 11.1730 C.2 151 GLY457151 1.0000 - 2384 O 28.5320 13.0820 10.1180 O.2 151 GLY457151 1.0000 - 2385 N 26.8850 13.9890 11.3050 N.am 152 VAL458152 1.0000 - 2386 HN 26.3705 14.0084 12.1971 H 152 VAL458152 1.0000 - 2387 CA 26.4810 14.9150 10.2560 C.3 152 VAL458152 1.0000 - 2388 HA 26.1784 14.4011 9.3436 H 152 VAL458152 1.0000 - 2389 C 27.6030 15.8700 9.8620 C.2 152 VAL458152 1.0000 - 2390 O 27.6560 16.3280 8.7210 O.2 152 VAL458152 1.0000 - 2391 CB 25.2920 15.8130 10.6700 C.3 152 VAL458152 1.0000 - 2392 HB 25.6218 16.8083 10.9678 H 152 VAL458152 1.0000 - 2393 CG1 24.2990 15.9930 9.5330 C.3 152 VAL458152 1.0000 - 2394 HG11 23.4786 16.6299 9.8638 H 152 VAL458152 1.0000 - 2395 HG12 24.7992 16.4576 8.6832 H 152 VAL458152 1.0000 - 2396 HG13 23.9062 15.0207 9.2356 H 152 VAL458152 1.0000 - 2397 CG2 24.6010 15.2550 11.8990 C.3 152 VAL458152 1.0000 - 2398 HG21 23.7677 15.9019 12.1731 H 152 VAL458152 1.0000 - 2399 HG22 24.2275 14.2539 11.6834 H 152 VAL458152 1.0000 - 2400 HG23 25.3104 15.2075 12.7252 H 152 VAL458152 1.0000 - 2401 N 28.5080 16.2150 10.7750 N.am 153 TYR459153 1.0000 - 2402 HN 28.4970 15.7743 11.7059 H 153 TYR459153 1.0000 - 2403 CA 29.5170 17.2210 10.4520 C.3 153 TYR459153 1.0000 - 2404 HA 29.1605 17.9588 9.7332 H 153 TYR459153 1.0000 - 2405 C 30.7780 16.6160 9.8450 C.2 153 TYR459153 1.0000 - 2406 O 31.6350 17.3600 9.3620 O.2 153 TYR459153 1.0000 - 2407 CB 29.9030 18.0280 11.6860 C.3 153 TYR459153 1.0000 - 2408 HB1 30.8044 18.5928 11.4481 H 153 TYR459153 1.0000 - 2409 HB2 30.0845 17.3272 12.5009 H 153 TYR459153 1.0000 - 2410 CG 28.8760 19.0190 12.1750 C.ar 153 TYR459153 1.0000 - 2411 CD1 27.5320 18.9350 11.8490 C.ar 153 TYR459153 1.0000 - 2412 HD1 27.1875 18.1209 11.2113 H 153 TYR459153 1.0000 - 2413 CD2 29.2740 20.0730 12.9950 C.ar 153 TYR459153 1.0000 - 2414 HD2 30.3247 20.1668 13.2695 H 153 TYR459153 1.0000 - 2415 CE1 26.6180 19.8630 12.3160 C.ar 153 TYR459153 1.0000 - 2416 HE1 25.5663 19.7776 12.0427 H 153 TYR459153 1.0000 - 2417 CE2 28.3690 21.0000 13.4670 C.ar 153 TYR459153 1.0000 - 2418 HE2 28.7051 21.8148 14.1083 H 153 TYR459153 1.0000 - 2419 CZ 27.0370 20.8930 13.1250 C.ar 153 TYR459153 1.0000 - 2420 OH 26.1460 21.8290 13.6020 O.3 153 TYR459153 1.0000 - 2421 HH 26.5833 22.7613 13.5823 H 153 TYR459153 1.0000 - 2422 N 30.8960 15.2980 9.8620 N.am 154 THR460154 1.0000 - 2423 HN 30.1263 14.7414 10.2602 H 154 THR460154 1.0000 - 2424 CA 32.0610 14.5990 9.3450 C.3 154 THR460154 1.0000 - 2425 HA 32.8950 15.2668 9.1290 H 154 THR460154 1.0000 - 2426 C 31.7790 13.8580 8.0530 C.2 154 THR460154 1.0000 - 2427 O 32.5470 12.9850 7.6360 O.2 154 THR460154 1.0000 - 2428 CB 32.6000 13.5510 10.3450 C.3 154 THR460154 1.0000 - 2429 HB 33.0142 12.6956 9.8113 H 154 THR460154 1.0000 - 2430 OG1 31.5220 13.1550 11.1950 O.3 154 THR460154 1.0000 - 2431 HG1 30.9935 13.9881 11.4908 H 154 THR460154 1.0000 - 2432 CG2 33.6930 14.1580 11.2090 C.3 154 THR460154 1.0000 - 2433 HG21 34.0627 13.4080 11.9082 H 154 THR460154 1.0000 - 2434 HG22 34.5118 14.4975 10.5747 H 154 THR460154 1.0000 - 2435 HG23 33.2895 15.0045 11.7647 H 154 THR460154 1.0000 - 2436 N 30.6770 14.1810 7.3740 N.am 155 PHE461155 1.0000 - 2437 HN 29.9353 14.7841 7.7574 H 155 PHE461155 1.0000 - 2438 CA 30.6210 13.5950 6.0270 C.3 155 PHE461155 1.0000 - 2439 HA 30.7320 12.5188 6.1596 H 155 PHE461155 1.0000 - 2440 C 31.7850 14.2150 5.2430 C.2 155 PHE461155 1.0000 - 2441 O 31.9110 15.4450 5.2590 O.2 155 PHE461155 1.0000 - 2442 CB 29.2660 13.8320 5.3920 C.3 155 PHE461155 1.0000 - 2443 HB1 29.3229 13.5194 4.3493 H 155 PHE461155 1.0000 - 2444 HB2 29.0398 14.8956 5.4669 H 155 PHE461155 1.0000 - 2445 CG 28.1070 13.0780 6.0270 C.ar 155 PHE461155 1.0000 - 2446 CD1 27.1030 13.7570 6.6920 C.ar 155 PHE461155 1.0000 - 2447 HD1 27.1428 14.8444 6.7561 H 155 PHE461155 1.0000 - 2448 CD2 28.0180 11.6980 5.9720 C.ar 155 PHE461155 1.0000 - 2449 HD2 28.8003 11.1337 5.4643 H 155 PHE461155 1.0000 - 2450 CE1 26.0530 13.0820 7.2750 C.ar 155 PHE461155 1.0000 - 2451 HE1 25.2760 13.6441 7.7931 H 155 PHE461155 1.0000 - 2452 CE2 26.9600 11.0190 6.5460 C.ar 155 PHE461155 1.0000 - 2453 HE2 26.9080 9.9328 6.4707 H 155 PHE461155 1.0000 - 2454 CZ 25.9690 11.7090 7.2140 C.ar 155 PHE461155 1.0000 - 2455 HZ 25.1393 11.1795 7.6823 H 155 PHE461155 1.0000 - 2456 N 32.6010 13.3930 4.6190 N.am 156 LEU462156 1.0000 - 2457 HN 32.3577 12.3935 4.6718 H 156 LEU462156 1.0000 - 2458 CA 33.8010 13.7130 3.8650 C.3 156 LEU462156 1.0000 - 2459 HA 34.6510 13.6894 4.5469 H 156 LEU462156 1.0000 - 2460 C 33.7740 15.0890 3.2030 C.2 156 LEU462156 1.0000 - 2461 O 33.9990 16.1180 3.8430 O.2 156 LEU462156 1.0000 - 2462 CB 34.0270 12.6540 2.7770 C.3 156 LEU462156 1.0000 - 2463 HB1 34.3561 13.1739 1.8773 H 156 LEU462156 1.0000 - 2464 HB2 33.0781 12.1425 2.6158 H 156 LEU462156 1.0000 - 2465 CG 35.0630 11.5680 3.0530 C.3 156 LEU462156 1.0000 - 2466 HG 35.9948 11.9935 3.4254 H 156 LEU462156 1.0000 - 2467 CD1 34.5610 10.5720 4.1000 C.3 156 LEU462156 1.0000 - 2468 HD11 35.3225 9.8117 4.2734 H 156 LEU462156 1.0000 - 2469 HD12 34.3540 11.0975 5.0323 H 156 LEU462156 1.0000 - 2470 HD13 33.6483 10.0962 3.7414 H 156 LEU462156 1.0000 - 2471 CD2 35.4360 10.8490 1.7610 C.3 156 LEU462156 1.0000 - 2472 HD21 36.1757 10.0774 1.9745 H 156 LEU462156 1.0000 - 2473 HD22 34.5463 10.3894 1.3305 H 156 LEU462156 1.0000 - 2474 HD23 35.8529 11.5655 1.0532 H 156 LEU462156 1.0000 - 2475 N 33.5040 15.0850 1.8970 N.am 157 SER463157 1.0000 - 2476 HN 33.3959 14.1817 1.4140 H 157 SER463157 1.0000 - 2477 CA 33.3560 16.3220 1.1260 C.3 157 SER463157 1.0000 - 2478 HA 33.9385 17.1085 1.6058 H 157 SER463157 1.0000 - 2479 C 31.8830 16.7090 1.0930 C.2 157 SER463157 1.0000 - 2480 O 31.1830 16.6430 2.1090 O.2 157 SER463157 1.0000 - 2481 CB 33.9520 16.1960 -0.2680 C.3 157 SER463157 1.0000 - 2482 HB1 34.7498 15.4549 -0.2197 H 157 SER463157 1.0000 - 2483 HB2 34.3384 17.1751 -0.5511 H 157 SER463157 1.0000 - 2484 OG 33.0840 15.7890 -1.3030 O.3 157 SER463157 1.0000 - 2485 HG 32.5924 16.6107 -1.6825 H 157 SER463157 1.0000 - 2486 N 31.3790 17.1210 -0.0690 N.am 158 SER464158 1.0000 - 2487 HN 31.9694 17.1937 -0.9099 H 158 SER464158 1.0000 - 2488 CA 29.9570 17.4670 -0.1100 C.3 158 SER464158 1.0000 - 2489 HA 29.3661 16.6944 0.3819 H 158 SER464158 1.0000 - 2490 C 29.4890 17.5950 -1.5460 C.2 158 SER464158 1.0000 - 2491 O 29.4620 18.6320 -2.2030 O.2 158 SER464158 1.0000 - 2492 CB 29.7330 18.7300 0.7180 C.3 158 SER464158 1.0000 - 2493 HB1 28.7874 19.1915 0.4336 H 158 SER464158 1.0000 - 2494 HB2 30.5457 19.4340 0.5394 H 158 SER464158 1.0000 - 2495 OG 29.6960 18.3950 2.1010 O.3 158 SER464158 1.0000 - 2496 HG 29.4586 19.2326 2.6514 H 158 SER464158 1.0000 - 2497 N 29.1010 16.4310 -2.0760 N.am 159 THR465159 1.0000 - 2498 HN 29.1949 15.5548 -1.5427 H 159 THR465159 1.0000 - 2499 CA 28.5410 16.4240 -3.4260 C.3 159 THR465159 1.0000 - 2500 HA 29.1387 17.0902 -4.0480 H 159 THR465159 1.0000 - 2501 C 27.1050 16.9100 -3.3490 C.2 159 THR465159 1.0000 - 2502 O 26.6170 17.1390 -2.2360 O.2 159 THR465159 1.0000 - 2503 CB 28.6270 15.0190 -4.0340 C.3 159 THR465159 1.0000 - 2504 HB 28.2875 15.0571 -5.0691 H 159 THR465159 1.0000 - 2505 OG1 27.8590 14.1030 -3.2470 O.3 159 THR465159 1.0000 - 2506 HG1 27.0531 14.5950 -2.8355 H 159 THR465159 1.0000 - 2507 CG2 30.0720 14.5410 -3.9810 C.3 159 THR465159 1.0000 - 2508 HG21 30.1409 13.5421 -4.4118 H 159 THR465159 1.0000 - 2509 HG22 30.7026 15.2252 -4.5487 H 159 THR465159 1.0000 - 2510 HG23 30.4082 14.5130 -2.9445 H 159 THR465159 1.0000 - 2511 N 26.4260 17.0690 -4.4780 N.am 160 LEU466160 1.0000 - 2512 HN 26.8726 16.9199 -5.3941 H 160 LEU466160 1.0000 - 2513 CA 25.0190 17.4640 -4.3760 C.3 160 LEU466160 1.0000 - 2514 HA 24.9302 18.4426 -3.9042 H 160 LEU466160 1.0000 - 2515 C 24.2410 16.4560 -3.5420 C.2 160 LEU466160 1.0000 - 2516 O 23.4720 16.8330 -2.6530 O.2 160 LEU466160 1.0000 - 2517 CB 24.4040 17.6270 -5.7650 C.3 160 LEU466160 1.0000 - 2518 HB1 24.5416 16.6859 -6.2975 H 160 LEU466160 1.0000 - 2519 HB2 24.9271 18.4441 -6.2619 H 160 LEU466160 1.0000 - 2520 CG 22.9150 17.9550 -5.8390 C.3 160 LEU466160 1.0000 - 2521 HG 22.3609 17.3866 -5.0920 H 160 LEU466160 1.0000 - 2522 CD1 22.6820 19.4370 -5.5850 C.3 160 LEU466160 1.0000 - 2523 HD11 21.6150 19.6525 -5.6417 H 160 LEU466160 1.0000 - 2524 HD12 23.0530 19.6991 -4.5941 H 160 LEU466160 1.0000 - 2525 HD13 23.2109 20.0226 -6.3370 H 160 LEU466160 1.0000 - 2526 CD2 22.3390 17.5660 -7.1920 C.3 160 LEU466160 1.0000 - 2527 HD21 21.2770 17.8100 -7.2191 H 160 LEU466160 1.0000 - 2528 HD22 22.8573 18.1137 -7.9791 H 160 LEU466160 1.0000 - 2529 HD23 22.4694 16.4952 -7.3487 H 160 LEU466160 1.0000 - 2530 N 24.4100 15.1570 -3.7680 N.am 161 LYS467161 1.0000 - 2531 HN 25.0580 14.8337 -4.5004 H 161 LYS467161 1.0000 - 2532 CA 23.6610 14.1930 -2.9600 C.3 161 LYS467161 1.0000 - 2533 HA 22.5863 14.3484 -3.0548 H 161 LYS467161 1.0000 - 2534 C 24.0180 14.3160 -1.4770 C.2 161 LYS467161 1.0000 - 2535 O 23.1500 14.1250 -0.6240 O.2 161 LYS467161 1.0000 - 2536 CB 23.9060 12.7620 -3.4320 C.3 161 LYS467161 1.0000 - 2537 HB1 24.9096 12.4662 -3.1264 H 161 LYS467161 1.0000 - 2538 HB2 23.8143 12.7376 -4.5179 H 161 LYS467161 1.0000 - 2539 CG 22.9280 11.7480 -2.8600 C.3 161 LYS467161 1.0000 - 2540 HG1 21.9219 11.9333 -3.2362 H 161 LYS467161 1.0000 - 2541 HG2 22.9055 11.8105 -1.7720 H 161 LYS467161 1.0000 - 2542 CD 23.3350 10.3340 -3.2520 C.3 161 LYS467161 1.0000 - 2543 HD1 22.9662 10.0887 -4.2479 H 161 LYS467161 1.0000 - 2544 HD2 22.9278 9.6068 -2.5495 H 161 LYS467161 1.0000 - 2545 CE 24.8510 10.1920 -3.2580 C.3 161 LYS467161 1.0000 - 2546 HE1 25.3020 10.6332 -2.3692 H 161 LYS467161 1.0000 - 2547 HE2 25.2998 10.6827 -4.1217 H 161 LYS467161 1.0000 - 2548 NZ 25.2730 8.7610 -3.2990 N.4 161 LYS467161 1.0000 - 2549 HZ1 26.3015 8.7058 -3.3019 H 161 LYS467161 1.0000 - 2550 HZ2 24.9057 8.2704 -2.4712 H 161 LYS467161 1.0000 - 2551 HZ3 24.9035 8.3179 -4.1522 H 161 LYS467161 1.0000 - 2552 N 25.2690 14.6290 -1.1840 N.am 162 SER468162 1.0000 - 2553 HN 25.9436 14.7274 -1.9561 H 162 SER468162 1.0000 - 2554 CA 25.7380 14.8410 0.1770 C.3 162 SER468162 1.0000 - 2555 HA 25.5396 13.9510 0.7742 H 162 SER468162 1.0000 - 2556 C 25.0110 16.0310 0.7870 C.2 162 SER468162 1.0000 - 2557 O 24.6320 16.0090 1.9570 O.2 162 SER468162 1.0000 - 2558 CB 27.2500 15.0710 0.2370 C.3 162 SER468162 1.0000 - 2559 HB1 27.5800 15.7789 -0.5233 H 162 SER468162 1.0000 - 2560 HB2 27.8046 14.1462 0.0781 H 162 SER468162 1.0000 - 2561 OG 27.6520 15.5900 1.4960 O.3 162 SER468162 1.0000 - 2562 HG 28.1042 16.5056 1.3619 H 162 SER468162 1.0000 - 2563 N 24.8120 17.0750 -0.0080 N.am 163 LEU469163 1.0000 - 2564 HN 25.1370 17.0624 -0.9853 H 163 LEU469163 1.0000 - 2565 CA 24.1200 18.2450 0.5360 C.3 163 LEU469163 1.0000 - 2566 HA 24.5700 18.5968 1.4643 H 163 LEU469163 1.0000 - 2567 C 22.6600 17.9590 0.8450 C.2 163 LEU469163 1.0000 - 2568 O 22.0690 18.4580 1.8080 O.2 163 LEU469163 1.0000 - 2569 CB 24.2340 19.4080 -0.4530 C.3 163 LEU469163 1.0000 - 2570 HB1 23.7577 20.2784 -0.0017 H 163 LEU469163 1.0000 - 2571 HB2 23.7256 19.1163 -1.3720 H 163 LEU469163 1.0000 - 2572 CG 25.6520 19.8240 -0.8390 C.3 163 LEU469163 1.0000 - 2573 HG 26.2642 18.9474 -1.0509 H 163 LEU469163 1.0000 - 2574 CD1 25.6320 20.7070 -2.0820 C.3 163 LEU469163 1.0000 - 2575 HD11 26.6513 20.9932 -2.3414 H 163 LEU469163 1.0000 - 2576 HD12 25.1871 20.1575 -2.9116 H 163 LEU469163 1.0000 - 2577 HD13 25.0433 21.6024 -1.8828 H 163 LEU469163 1.0000 - 2578 CD2 26.3370 20.5370 0.3150 C.3 163 LEU469163 1.0000 - 2579 HD21 27.3456 20.8243 0.0179 H 163 LEU469163 1.0000 - 2580 HD22 25.7691 21.4287 0.5803 H 163 LEU469163 1.0000 - 2581 HD23 26.3884 19.8701 1.1757 H 163 LEU469163 1.0000 - 2582 N 22.0120 17.1390 0.0190 N.am 164 GLU470164 1.0000 - 2583 HN 22.4910 16.7145 -0.7880 H 164 GLU470164 1.0000 - 2584 CA 20.6100 16.8590 0.2870 C.3 164 GLU470164 1.0000 - 2585 HA 20.0647 17.7860 0.4641 H 164 GLU470164 1.0000 - 2586 C 20.4710 15.9690 1.5240 C.2 164 GLU470164 1.0000 - 2587 O 19.4740 16.0900 2.2310 O.2 164 GLU470164 1.0000 - 2588 CB 19.9350 16.1790 -0.8970 C.3 164 GLU470164 1.0000 - 2589 HB1 18.8971 16.5109 -0.9219 H 164 GLU470164 1.0000 - 2590 HB2 20.0008 15.1021 -0.7420 H 164 GLU470164 1.0000 - 2591 CG 20.5190 16.4610 -2.2720 C.3 164 GLU470164 1.0000 - 2592 HG1 21.3934 15.8393 -2.4645 H 164 GLU470164 1.0000 - 2593 HG2 20.8271 17.5025 -2.3639 H 164 GLU470164 1.0000 - 2594 CD 19.5050 16.1820 -3.3680 C.2 164 GLU470164 1.0000 - 2595 OE1 18.3880 15.7410 -3.0260 O.co2 164 GLU470164 1.0000 - 2596 OE2 19.8100 16.4020 -4.5550 O.co2 164 GLU470164 1.0000 - 2597 N 21.4540 15.0950 1.7230 N.am 165 GLU471165 1.0000 - 2598 HN 22.2233 15.0457 1.0399 H 165 GLU471165 1.0000 - 2599 CA 21.4770 14.2050 2.8770 C.3 165 GLU471165 1.0000 - 2600 HA 20.6062 13.5494 2.8732 H 165 GLU471165 1.0000 - 2601 C 21.4670 15.0130 4.1830 C.2 165 GLU471165 1.0000 - 2602 O 20.6120 14.7740 5.0300 O.2 165 GLU471165 1.0000 - 2603 CB 22.7070 13.3070 2.9130 C.3 165 GLU471165 1.0000 - 2604 HB1 22.6925 12.7512 3.8505 H 165 GLU471165 1.0000 - 2605 HB2 23.5910 13.9418 2.8523 H 165 GLU471165 1.0000 - 2606 CG 22.8000 12.2970 1.7920 C.3 165 GLU471165 1.0000 - 2607 HG1 23.8068 11.8883 1.7055 H 165 GLU471165 1.0000 - 2608 HG2 22.5458 12.7433 0.8306 H 165 GLU471165 1.0000 - 2609 CD 21.8540 11.1300 2.0150 C.2 165 GLU471165 1.0000 - 2610 OE1 22.3430 10.0620 2.4430 O.co2 165 GLU471165 1.0000 - 2611 OE2 20.6490 11.3340 1.7500 O.co2 165 GLU471165 1.0000 - 2612 N 22.4310 15.9190 4.2630 N.am 166 LYS472166 1.0000 - 2613 HN 23.1125 15.9787 3.4930 H 166 LYS472166 1.0000 - 2614 CA 22.5730 16.8320 5.3840 C.3 166 LYS472166 1.0000 - 2615 HA 22.7763 16.2803 6.3018 H 166 LYS472166 1.0000 - 2616 C 21.2920 17.6410 5.5800 C.2 166 LYS472166 1.0000 - 2617 O 20.7880 17.7970 6.6920 O.2 166 LYS472166 1.0000 - 2618 CB 23.7470 17.7900 5.1990 C.3 166 LYS472166 1.0000 - 2619 HB1 23.7994 18.4243 6.0839 H 166 LYS472166 1.0000 - 2620 HB2 23.5553 18.3794 4.3024 H 166 LYS472166 1.0000 - 2621 CG 25.1170 17.1650 5.0270 C.3 166 LYS472166 1.0000 - 2622 HG1 25.3173 16.9563 3.9761 H 166 LYS472166 1.0000 - 2623 HG2 25.1860 16.2274 5.5786 H 166 LYS472166 1.0000 - 2624 CD 26.2050 18.0990 5.5410 C.3 166 LYS472166 1.0000 - 2625 HD1 26.6480 17.7167 6.4606 H 166 LYS472166 1.0000 - 2626 HD2 25.8038 19.0904 5.7515 H 166 LYS472166 1.0000 - 2627 CE 27.3190 18.2560 4.5190 C.3 166 LYS472166 1.0000 - 2628 HE1 27.3386 19.2598 4.0947 H 166 LYS472166 1.0000 - 2629 HE2 27.2060 17.5587 3.6889 H 166 LYS472166 1.0000 - 2630 NZ 28.6580 18.0080 5.1210 N.4 166 LYS472166 1.0000 - 2631 HZ1 29.3854 18.1231 4.4009 H 166 LYS472166 1.0000 - 2632 HZ2 28.8217 18.6801 5.8841 H 166 LYS472166 1.0000 - 2633 HZ3 28.6945 17.0490 5.4950 H 166 LYS472166 1.0000 - 2634 N 20.7560 18.1610 4.4720 N.am 167 ASP473167 1.0000 - 2635 HN 21.2039 18.0226 3.5549 H 167 ASP473167 1.0000 - 2636 CA 19.5270 18.9260 4.5910 C.3 167 ASP473167 1.0000 - 2637 HA 19.6853 19.8041 5.2171 H 167 ASP473167 1.0000 - 2638 C 18.4270 18.0720 5.2210 C.2 167 ASP473167 1.0000 - 2639 O 17.7500 18.5460 6.1230 O.2 167 ASP473167 1.0000 - 2640 CB 18.9960 19.4630 3.2610 C.3 167 ASP473167 1.0000 - 2641 HB1 18.6451 18.6183 2.6682 H 167 ASP473167 1.0000 - 2642 HB2 19.8104 19.9788 2.7523 H 167 ASP473167 1.0000 - 2643 CG 17.8490 20.4270 3.5590 C.2 167 ASP473167 1.0000 - 2644 OD1 18.0810 21.3900 4.3290 O.co2 167 ASP473167 1.0000 - 2645 OD2 16.7310 20.2290 3.0530 O.co2 167 ASP473167 1.0000 - 2646 N 18.3000 16.8550 4.7180 N.am 168 HIS474168 1.0000 - 2647 HN 18.9414 16.5554 3.9698 H 168 HIS474168 1.0000 - 2648 CA 17.2830 15.9260 5.1880 C.3 168 HIS474168 1.0000 - 2649 HA 16.2742 16.3159 5.0527 H 168 HIS474168 1.0000 - 2650 C 17.4320 15.6100 6.6730 C.2 168 HIS474168 1.0000 - 2651 O 16.4760 15.5660 7.4490 O.2 168 HIS474168 1.0000 - 2652 CB 17.3580 14.6210 4.3700 C.3 168 HIS474168 1.0000 - 2653 HB1 18.3552 14.1900 4.4589 H 168 HIS474168 1.0000 - 2654 HB2 17.1493 14.8337 3.3215 H 168 HIS474168 1.0000 - 2655 CG 16.3460 13.6420 4.8890 C.ar 168 HIS474168 1.0000 - 2656 ND1 16.6840 12.4980 5.5690 N.ar 168 HIS474168 1.0000 - 2657 CD2 14.9920 13.6580 4.8450 C.ar 168 HIS474168 1.0000 - 2658 HD2 14.3705 14.4295 4.3904 H 168 HIS474168 1.0000 - 2659 CE1 15.5920 11.8390 5.9080 C.ar 168 HIS474168 1.0000 - 2660 HE1 15.5572 10.8933 6.4489 H 168 HIS474168 1.0000 - 2661 NE2 14.5470 12.5260 5.4770 N.ar 168 HIS474168 1.0000 - 2662 HE2 13.5606 12.2548 5.5967 H 168 HIS474168 1.0000 - 2663 N 18.6790 15.3760 7.0810 N.am 169 ILE475169 1.0000 - 2664 HN 19.4516 15.4210 6.4013 H 169 ILE475169 1.0000 - 2665 CA 18.9670 15.0570 8.4760 C.3 169 ILE475169 1.0000 - 2666 HA 18.3816 14.1972 8.8019 H 169 ILE475169 1.0000 - 2667 C 18.6270 16.2350 9.3760 C.2 169 ILE475169 1.0000 - 2668 O 18.0300 16.1160 10.4440 O.2 169 ILE475169 1.0000 - 2669 CB 20.4440 14.6410 8.6410 C.3 169 ILE475169 1.0000 - 2670 HB 21.1111 15.3761 8.1908 H 169 ILE475169 1.0000 - 2671 CG1 20.8120 13.3610 7.8900 C.3 169 ILE475169 1.0000 - 2672 HG11 20.5031 13.4770 6.8512 H 169 ILE475169 1.0000 - 2673 HG12 20.2862 12.5296 8.3596 H 169 ILE475169 1.0000 - 2674 CG2 20.8150 14.5140 10.1070 C.3 169 ILE475169 1.0000 - 2675 HG21 21.8610 14.2199 10.1935 H 169 ILE475169 1.0000 - 2676 HG22 20.6652 15.4722 10.6046 H 169 ILE475169 1.0000 - 2677 HG23 20.1856 13.7586 10.5775 H 169 ILE475169 1.0000 - 2678 CD1 22.2880 13.0200 7.8880 C.3 169 ILE475169 1.0000 - 2679 HD11 22.4474 12.0967 7.3310 H 169 ILE475169 1.0000 - 2680 HD12 22.8476 13.8286 7.4177 H 169 ILE475169 1.0000 - 2681 HD13 22.6326 12.8890 8.9138 H 169 ILE475169 1.0000 - 2682 N 19.0190 17.4350 8.9390 N.am 170 HIS476170 1.0000 - 2683 HN 19.5103 17.5386 8.0397 H 170 HIS476170 1.0000 - 2684 CA 18.7280 18.5980 9.7790 C.3 170 HIS476170 1.0000 - 2685 HA 19.1469 18.4613 10.7759 H 170 HIS476170 1.0000 - 2686 C 17.2300 18.7950 9.9090 C.2 170 HIS476170 1.0000 - 2687 O 16.7010 19.1570 10.9580 O.2 170 HIS476170 1.0000 - 2688 CB 19.4680 19.8090 9.1880 C.3 170 HIS476170 1.0000 - 2689 HB1 18.9990 20.7175 9.5658 H 170 HIS476170 1.0000 - 2690 HB2 19.3912 19.7633 8.1017 H 170 HIS476170 1.0000 - 2691 CG 20.9140 19.7420 9.6190 C.ar 170 HIS476170 1.0000 - 2692 ND1 21.9820 19.8800 8.7710 N.ar 170 HIS476170 1.0000 - 2693 CD2 21.4360 19.5350 10.8550 C.ar 170 HIS476170 1.0000 - 2694 HD2 20.8753 19.3810 11.7770 H 170 HIS476170 1.0000 - 2695 CE1 23.1040 19.7650 9.4560 C.ar 170 HIS476170 1.0000 - 2696 HE1 24.1112 19.8311 9.0446 H 170 HIS476170 1.0000 - 2697 NE2 22.8000 19.5560 10.7260 N.ar 170 HIS476170 1.0000 - 2698 HE2 23.4770 19.4298 11.4919 H 170 HIS476170 1.0000 - 2699 N 16.4900 18.5250 8.8370 N.am 171 ARG477171 1.0000 - 2700 HN 16.9466 18.2524 7.9549 H 171 ARG477171 1.0000 - 2701 CA 15.0320 18.6130 8.9040 C.3 171 ARG477171 1.0000 - 2702 HA 14.7028 19.5765 9.2930 H 171 ARG477171 1.0000 - 2703 C 14.4450 17.5440 9.8060 C.2 171 ARG477171 1.0000 - 2704 O 13.4820 17.7580 10.5490 O.2 171 ARG477171 1.0000 - 2705 CB 14.5040 18.5240 7.4760 C.3 171 ARG477171 1.0000 - 2706 HB1 13.7343 17.7530 7.4419 H 171 ARG477171 1.0000 - 2707 HB2 15.3340 18.2655 6.8185 H 171 ARG477171 1.0000 - 2708 CG 13.8880 19.8190 6.9600 C.3 171 ARG477171 1.0000 - 2709 HG1 14.6724 20.4353 6.5207 H 171 ARG477171 1.0000 - 2710 HG2 13.4229 20.3476 7.7921 H 171 ARG477171 1.0000 - 2711 CD 12.8330 19.4830 5.9000 C.3 171 ARG477171 1.0000 - 2712 HD1 12.6506 20.3530 5.2691 H 171 ARG477171 1.0000 - 2713 HD2 11.9003 19.1928 6.3837 H 171 ARG477171 1.0000 - 2714 NE 13.3030 18.3730 5.0610 N.pl3 171 ARG477171 1.0000 - 2715 HE 13.0608 17.4131 5.3452 H 171 ARG477171 1.0000 - 2716 CZ 14.0210 18.5360 3.9590 C.cat 171 ARG477171 1.0000 - 2717 NH1 14.3510 19.7580 3.5610 N.pl3 171 ARG477171 1.0000 - 2718 HH11 14.9089 19.8877 2.7050 H 171 ARG477171 1.0000 - 2719 HH12 14.0491 20.5769 4.1080 H 171 ARG477171 1.0000 - 2720 NH2 14.4090 17.4840 3.2490 N.pl3 171 ARG477171 1.0000 - 2721 HH21 14.9668 17.6175 2.3935 H 171 ARG477171 1.0000 - 2722 HH22 14.1524 16.5341 3.5536 H 171 ARG477171 1.0000 - 2723 N 14.9840 16.3290 9.8450 N.am 172 VAL478172 1.0000 - 2724 HN 15.7378 16.0585 9.1973 H 172 VAL478172 1.0000 - 2725 CA 14.4660 15.3880 10.8440 C.3 172 VAL478172 1.0000 - 2726 HA 13.3812 15.3185 10.7638 H 172 VAL478172 1.0000 - 2727 C 14.8280 15.8630 12.2440 C.2 172 VAL478172 1.0000 - 2728 O 14.0760 15.7130 13.2080 O.2 172 VAL478172 1.0000 - 2729 CB 15.0040 13.9650 10.6320 C.3 172 VAL478172 1.0000 - 2730 HB 16.0935 13.9598 10.6638 H 172 VAL478172 1.0000 - 2731 CG1 14.4860 13.0300 11.7200 C.3 172 VAL478172 1.0000 - 2732 HG11 14.8773 12.0263 11.5538 H 172 VAL478172 1.0000 - 2733 HG12 14.8133 13.3901 12.6954 H 172 VAL478172 1.0000 - 2734 HG13 13.3967 13.0044 11.6895 H 172 VAL478172 1.0000 - 2735 CG2 14.6130 13.4740 9.2490 C.3 172 VAL478172 1.0000 - 2736 HG21 14.9953 12.4642 9.0998 H 172 VAL478172 1.0000 - 2737 HG22 13.5268 13.4677 9.1588 H 172 VAL478172 1.0000 - 2738 HG23 15.0359 14.1372 8.4944 H 172 VAL478172 1.0000 - 2739 N 16.0120 16.4610 12.3820 N.am 173 LEU479173 1.0000 - 2740 HN 16.6521 16.5729 11.5828 H 173 LEU479173 1.0000 - 2741 CA 16.3660 16.9530 13.7180 C.3 173 LEU479173 1.0000 - 2742 HA 16.3983 16.1471 14.4512 H 173 LEU479173 1.0000 - 2743 C 15.3660 17.9760 14.2260 C.2 173 LEU479173 1.0000 - 2744 O 14.8540 17.8660 15.3450 O.2 173 LEU479173 1.0000 - 2745 CB 17.8030 17.5030 13.6940 C.3 173 LEU479173 1.0000 - 2746 HB1 18.0101 18.1482 14.5477 H 173 LEU479173 1.0000 - 2747 HB2 18.0018 18.0938 12.7998 H 173 LEU479173 1.0000 - 2748 CG 18.8550 16.3790 13.7240 C.3 173 LEU479173 1.0000 - 2749 HG 18.6123 15.5696 13.0355 H 173 LEU479173 1.0000 - 2750 CD1 20.2350 16.8760 13.3400 C.3 173 LEU479173 1.0000 - 2751 HD11 20.9429 16.0479 13.3756 H 173 LEU479173 1.0000 - 2752 HD12 20.2063 17.2856 12.3303 H 173 LEU479173 1.0000 - 2753 HD13 20.5493 17.6523 14.0377 H 173 LEU479173 1.0000 - 2754 CD2 18.8630 15.7350 15.1040 C.3 173 LEU479173 1.0000 - 2755 HD21 19.6066 14.9385 15.1295 H 173 LEU479173 1.0000 - 2756 HD22 19.1098 16.4859 15.8545 H 173 LEU479173 1.0000 - 2757 HD23 17.8783 15.3190 15.3171 H 173 LEU479173 1.0000 - 2758 N 15.0640 18.9690 13.3950 N.am 174 ASP480174 1.0000 - 2759 HN 15.5444 19.0212 12.4854 H 174 ASP480174 1.0000 - 2760 CA 14.0770 19.9840 13.7290 C.3 174 ASP480174 1.0000 - 2761 HA 14.4142 20.6215 14.5463 H 174 ASP480174 1.0000 - 2762 C 12.7560 19.3650 14.1600 C.2 174 ASP480174 1.0000 - 2763 O 12.0800 19.8530 15.0630 O.2 174 ASP480174 1.0000 - 2764 CB 13.8190 20.9020 12.5340 C.3 174 ASP480174 1.0000 - 2765 HB1 12.9398 21.5314 12.6717 H 174 ASP480174 1.0000 - 2766 HB2 13.6549 20.3491 11.6091 H 174 ASP480174 1.0000 - 2767 CG 14.9770 21.8460 12.2630 C.2 174 ASP480174 1.0000 - 2768 OD1 15.9270 21.9350 13.0750 O.co2 174 ASP480174 1.0000 - 2769 OD2 14.9200 22.5130 11.2030 O.co2 174 ASP480174 1.0000 - 2770 N 12.3920 18.2730 13.4920 N.am 175 LYS481175 1.0000 - 2771 HN 13.0028 17.8750 12.7643 H 175 LYS481175 1.0000 - 2772 CA 11.1110 17.6500 13.8100 C.3 175 LYS481175 1.0000 - 2773 HA 10.3244 18.4045 13.8045 H 175 LYS481175 1.0000 - 2774 C 11.1810 17.0100 15.1840 C.2 175 LYS481175 1.0000 - 2775 O 10.2290 17.0800 15.9550 O.2 175 LYS481175 1.0000 - 2776 CB 10.6810 16.6310 12.7490 C.3 175 LYS481175 1.0000 - 2777 HB1 11.5745 16.1325 12.3732 H 175 LYS481175 1.0000 - 2778 HB2 10.1733 17.1673 11.9473 H 175 LYS481175 1.0000 - 2779 CG 9.7350 15.5570 13.2520 C.3 175 LYS481175 1.0000 - 2780 HG1 9.8078 15.3808 14.3252 H 175 LYS481175 1.0000 - 2781 HG2 9.8990 14.5825 12.7921 H 175 LYS481175 1.0000 - 2782 CD 8.2730 15.8720 13.0010 C.3 175 LYS481175 1.0000 - 2783 HD1 7.6190 15.5911 13.8265 H 175 LYS481175 1.0000 - 2784 HD2 7.8619 15.3651 12.1280 H 175 LYS481175 1.0000 - 2785 CE 8.0020 17.3470 12.7660 C.3 175 LYS481175 1.0000 - 2786 HE1 8.8647 17.9675 13.0086 H 175 LYS481175 1.0000 - 2787 HE2 7.1732 17.7144 13.3711 H 175 LYS481175 1.0000 - 2788 NZ 7.6540 17.6360 11.3440 N.4 175 LYS481175 1.0000 - 2789 HZ1 7.4789 18.6447 11.2311 H 175 LYS481175 1.0000 - 2790 HZ2 8.4348 17.3532 10.7347 H 175 LYS481175 1.0000 - 2791 HZ3 6.8078 17.1098 11.0834 H 175 LYS481175 1.0000 - 2792 N 12.3150 16.3830 15.4960 N.am 176 ILE482176 1.0000 - 2793 HN 13.0957 16.3212 14.8270 H 176 ILE482176 1.0000 - 2794 CA 12.4040 15.7870 16.8270 C.3 176 ILE482176 1.0000 - 2795 HA 11.5300 15.1588 16.9991 H 176 ILE482176 1.0000 - 2796 C 12.4530 16.8960 17.8730 C.2 176 ILE482176 1.0000 - 2797 O 12.0950 16.6910 19.0330 O.2 176 ILE482176 1.0000 - 2798 CB 13.6320 14.8800 16.9870 C.3 176 ILE482176 1.0000 - 2799 HB 14.5351 15.4217 16.7057 H 176 ILE482176 1.0000 - 2800 CG1 13.6520 13.6780 16.0350 C.3 176 ILE482176 1.0000 - 2801 HG11 13.5213 13.9823 14.9965 H 176 ILE482176 1.0000 - 2802 HG12 12.8567 12.9683 16.2628 H 176 ILE482176 1.0000 - 2803 CG2 13.7590 14.4270 18.4310 C.3 176 ILE482176 1.0000 - 2804 HG21 14.6329 13.7840 18.5351 H 176 ILE482176 1.0000 - 2805 HG22 13.8703 15.2978 19.0771 H 176 ILE482176 1.0000 - 2806 HG23 12.8651 13.8736 18.7187 H 176 ILE482176 1.0000 - 2807 CD1 14.9670 12.9160 16.1150 C.3 176 ILE482176 1.0000 - 2808 HD11 14.9410 12.0721 15.4256 H 176 ILE482176 1.0000 - 2809 HD12 15.7889 13.5794 15.8456 H 176 ILE482176 1.0000 - 2810 HD13 15.1142 12.5500 17.1311 H 176 ILE482176 1.0000 - 2811 N 12.9030 18.0770 17.4400 N.am 177 THR483177 1.0000 - 2812 HN 13.2147 18.1999 16.4660 H 177 THR483177 1.0000 - 2813 CA 12.9410 19.1960 18.3920 C.3 177 THR483177 1.0000 - 2814 HA 13.4267 18.8533 19.3056 H 177 THR483177 1.0000 - 2815 C 11.5010 19.6340 18.6800 C.2 177 THR483177 1.0000 - 2816 O 11.1470 19.8540 19.8390 O.2 177 THR483177 1.0000 - 2817 CB 13.7970 20.3690 17.8980 C.3 177 THR483177 1.0000 - 2818 HB 13.4016 20.8090 16.9825 H 177 THR483177 1.0000 - 2819 OG1 15.1610 19.9600 17.7160 O.3 177 THR483177 1.0000 - 2820 HG1 15.2111 19.2525 16.9691 H 177 THR483177 1.0000 - 2821 CG2 13.8780 21.4940 18.9250 C.3 177 THR483177 1.0000 - 2822 HG21 14.4942 22.3024 18.5313 H 177 THR483177 1.0000 - 2823 HG22 12.8761 21.8697 19.1329 H 177 THR483177 1.0000 - 2824 HG23 14.3217 21.1150 19.8456 H 177 THR483177 1.0000 - 2825 N 10.7090 19.7310 17.6140 N.am 178 ASP484178 1.0000 - 2826 HN 11.1201 19.5809 16.6816 H 178 ASP484178 1.0000 - 2827 CA 9.2860 20.0400 17.7050 C.3 178 ASP484178 1.0000 - 2828 HA 9.1258 21.0474 18.0893 H 178 ASP484178 1.0000 - 2829 C 8.5670 19.0640 18.6410 C.2 178 ASP484178 1.0000 - 2830 O 7.6710 19.4490 19.3920 O.2 178 ASP484178 1.0000 - 2831 CB 8.6080 20.0020 16.3360 C.3 178 ASP484178 1.0000 - 2832 HB1 7.5308 20.1593 16.3903 H 178 ASP484178 1.0000 - 2833 HB2 8.7427 19.0509 15.8209 H 178 ASP484178 1.0000 - 2834 CG 9.1320 21.0630 15.3860 C.2 178 ASP484178 1.0000 - 2835 OD1 9.5890 22.1300 15.8530 O.co2 178 ASP484178 1.0000 - 2836 OD2 9.0860 20.8320 14.1550 O.co2 178 ASP484178 1.0000 - 2837 N 8.9970 17.8120 18.5720 N.am 179 THR485179 1.0000 - 2838 HN 9.7746 17.6070 17.9284 H 179 THR485179 1.0000 - 2839 CA 8.4470 16.7080 19.3420 C.3 179 THR485179 1.0000 - 2840 HA 7.3598 16.6778 19.2694 H 179 THR485179 1.0000 - 2841 C 8.8060 16.8290 20.8140 C.2 179 THR485179 1.0000 - 2842 O 7.9640 16.6110 21.6920 O.2 179 THR485179 1.0000 - 2843 CB 8.9180 15.3660 18.7650 C.3 179 THR485179 1.0000 - 2844 HB 9.9950 15.2442 18.8808 H 179 THR485179 1.0000 - 2845 OG1 8.5180 15.2960 17.3880 O.3 179 THR485179 1.0000 - 2846 HG1 8.3749 16.2484 17.0227 H 179 THR485179 1.0000 - 2847 CG2 8.2430 14.2010 19.4660 C.3 179 THR485179 1.0000 - 2848 HG21 8.5962 13.2637 19.0362 H 179 THR485179 1.0000 - 2849 HG22 8.4843 14.2265 20.5287 H 179 THR485179 1.0000 - 2850 HG23 7.1632 14.2751 19.3373 H 179 THR485179 1.0000 - 2851 N 10.0420 17.2060 21.1010 N.am 180 LEU486180 1.0000 - 2852 HN 10.7390 17.3313 20.3531 H 180 LEU486180 1.0000 - 2853 CA 10.4010 17.4420 22.5030 C.3 180 LEU486180 1.0000 - 2854 HA 10.2149 16.5582 23.1132 H 180 LEU486180 1.0000 - 2855 C 9.5940 18.5870 23.0940 C.2 180 LEU486180 1.0000 - 2856 O 9.0630 18.5590 24.2070 O.2 180 LEU486180 1.0000 - 2857 CB 11.9120 17.7100 22.5940 C.3 180 LEU486180 1.0000 - 2858 HB1 12.1882 18.3288 23.4477 H 180 LEU486180 1.0000 - 2859 HB2 12.3106 18.2256 21.7203 H 180 LEU486180 1.0000 - 2860 CG 12.7490 16.4260 22.7300 C.3 180 LEU486180 1.0000 - 2861 HG 12.3905 15.6312 22.0759 H 180 LEU486180 1.0000 - 2862 CD1 14.2080 16.6550 22.3790 C.3 180 LEU486180 1.0000 - 2863 HD11 14.7597 15.7214 22.4894 H 180 LEU486180 1.0000 - 2864 HD12 14.2842 17.0017 21.3484 H 180 LEU486180 1.0000 - 2865 HD13 14.6292 17.4065 23.0467 H 180 LEU486180 1.0000 - 2866 CD2 12.6030 15.8830 24.1430 C.3 180 LEU486180 1.0000 - 2867 HD21 13.1939 14.9729 24.2459 H 180 LEU486180 1.0000 - 2868 HD22 12.9557 16.6272 24.8570 H 180 LEU486180 1.0000 - 2869 HD23 11.5546 15.6592 24.3403 H 180 LEU486180 1.0000 - 2870 N 9.4750 19.6700 22.3130 N.am 181 ILE487181 1.0000 - 2871 HN 9.8959 19.7079 21.3737 H 181 ILE487181 1.0000 - 2872 CA 8.7160 20.7980 22.8620 C.3 181 ILE487181 1.0000 - 2873 HA 9.1518 21.0883 23.8180 H 181 ILE487181 1.0000 - 2874 C 7.2660 20.3720 23.0610 C.2 181 ILE487181 1.0000 - 2875 O 6.6520 20.6770 24.0820 O.2 181 ILE487181 1.0000 - 2876 CB 8.8320 22.0400 21.9700 C.3 181 ILE487181 1.0000 - 2877 HB 8.6382 21.7858 20.9279 H 181 ILE487181 1.0000 - 2878 CG1 10.2540 22.6190 21.9290 C.3 181 ILE487181 1.0000 - 2879 HG11 10.3643 23.4278 21.2067 H 181 ILE487181 1.0000 - 2880 HG12 11.0080 21.8791 21.6606 H 181 ILE487181 1.0000 - 2881 CG2 7.8320 23.1000 22.3930 C.3 181 ILE487181 1.0000 - 2882 HG21 7.9314 23.9724 21.7471 H 181 ILE487181 1.0000 - 2883 HG22 6.8213 22.7004 22.3100 H 181 ILE487181 1.0000 - 2884 HG23 8.0240 23.3897 23.4261 H 181 ILE487181 1.0000 - 2885 CD1 10.6990 23.1940 23.2600 C.3 181 ILE487181 1.0000 - 2886 HD11 11.7113 23.5872 23.1663 H 181 ILE487181 1.0000 - 2887 HD12 10.0234 23.9974 23.5534 H 181 ILE487181 1.0000 - 2888 HD13 10.6827 22.4111 24.0183 H 181 ILE487181 1.0000 - 2889 N 6.7510 19.6350 22.0780 N.am 182 HIS488182 1.0000 - 2890 HN 7.3209 19.4228 21.2467 H 182 HIS488182 1.0000 - 2891 CA 5.3820 19.1240 22.1690 C.3 182 HIS488182 1.0000 - 2892 HA 4.6723 19.9499 22.2168 H 182 HIS488182 1.0000 - 2893 C 5.2190 18.2710 23.4170 C.2 182 HIS488182 1.0000 - 2894 O 4.3080 18.4750 24.2120 O.2 182 HIS488182 1.0000 - 2895 CB 5.0220 18.3300 20.9190 C.3 182 HIS488182 1.0000 - 2896 HB1 5.8161 17.6061 20.7360 H 182 HIS488182 1.0000 - 2897 HB2 4.9362 19.0280 20.0862 H 182 HIS488182 1.0000 - 2898 CG 3.7360 17.5730 21.0040 C.ar 182 HIS488182 1.0000 - 2899 ND1 2.5080 18.1900 20.9320 N.ar 182 HIS488182 1.0000 - 2900 CD2 3.4870 16.2470 21.1500 C.ar 182 HIS488182 1.0000 - 2901 HD2 4.2312 15.4554 21.2375 H 182 HIS488182 1.0000 - 2902 CE1 1.5580 17.2770 21.0320 C.ar 182 HIS488182 1.0000 - 2903 HE1 0.4857 17.4712 21.0074 H 182 HIS488182 1.0000 - 2904 NE2 2.1230 16.0880 21.1670 N.ar 182 HIS488182 1.0000 - 2905 HE2 1.6233 15.1930 21.2679 H 182 HIS488182 1.0000 - 2906 N 6.1140 17.3020 23.6080 N.am 183 LEU489183 1.0000 - 2907 HN 6.8499 17.1252 22.9093 H 183 LEU489183 1.0000 - 2908 CA 6.0360 16.4950 24.8220 C.3 183 LEU489183 1.0000 - 2909 HA 5.1052 15.9288 24.8536 H 183 LEU489183 1.0000 - 2910 C 6.0940 17.3730 26.0620 C.2 183 LEU489183 1.0000 - 2911 O 5.4190 17.1580 27.0700 O.2 183 LEU489183 1.0000 - 2912 CB 7.1560 15.4550 24.8360 C.3 183 LEU489183 1.0000 - 2913 HB1 7.1999 15.0238 25.8361 H 183 LEU489183 1.0000 - 2914 HB2 8.0879 15.9632 24.5883 H 183 LEU489183 1.0000 - 2915 CG 7.0030 14.2940 23.8530 C.3 183 LEU489183 1.0000 - 2916 HG 6.7004 14.6614 22.8724 H 183 LEU489183 1.0000 - 2917 CD1 8.3220 13.5460 23.7010 C.3 183 LEU489183 1.0000 - 2918 HD11 8.1946 12.7230 22.9978 H 183 LEU489183 1.0000 - 2919 HD12 9.0859 14.2277 23.3271 H 183 LEU489183 1.0000 - 2920 HD13 8.6302 13.1515 24.6692 H 183 LEU489183 1.0000 - 2921 CD2 5.9110 13.3330 24.2950 C.3 183 LEU489183 1.0000 - 2922 HD21 5.8285 12.5196 23.5741 H 183 LEU489183 1.0000 - 2923 HD22 6.1596 12.9256 25.2749 H 183 LEU489183 1.0000 - 2924 HD23 4.9608 13.8639 24.3533 H 183 LEU489183 1.0000 - 2925 N 6.9140 18.4240 26.0290 N.am 184 MET490184 1.0000 - 2926 HN 7.4529 18.6625 25.1842 H 184 MET490184 1.0000 - 2927 CA 7.0110 19.2240 27.2550 C.3 184 MET490184 1.0000 - 2928 HA 7.1756 18.6065 28.1380 H 184 MET490184 1.0000 - 2929 C 5.7500 20.0280 27.5170 C.2 184 MET490184 1.0000 - 2930 O 5.3040 20.1360 28.6630 O.2 184 MET490184 1.0000 - 2931 CB 8.2540 20.1070 27.1250 C.3 184 MET490184 1.0000 - 2932 HB1 8.1792 20.9269 27.8393 H 184 MET490184 1.0000 - 2933 HB2 8.3026 20.4984 26.1089 H 184 MET490184 1.0000 - 2934 CG 9.4940 19.2610 27.4230 C.3 184 MET490184 1.0000 - 2935 HG1 9.5542 18.3916 26.7683 H 184 MET490184 1.0000 - 2936 HG2 9.4924 18.8929 28.4490 H 184 MET490184 1.0000 - 2937 SD 11.0140 20.2060 27.1970 S.3 184 MET490184 1.0000 - 2938 CE 11.9590 19.0280 26.2250 C.3 184 MET490184 1.0000 - 2939 HE1 12.9367 19.4498 25.9920 H 184 MET490184 1.0000 - 2940 HE2 12.0874 18.1070 26.7937 H 184 MET490184 1.0000 - 2941 HE3 11.4273 18.8112 25.2985 H 184 MET490184 1.0000 - 2942 N 5.1810 20.5780 26.4510 N.am 185 ALA491185 1.0000 - 2943 HN 5.6169 20.4305 25.5295 H 185 ALA491185 1.0000 - 2944 CA 3.9720 21.3780 26.5260 C.3 185 ALA491185 1.0000 - 2945 HA 4.1257 22.2382 27.1775 H 185 ALA491185 1.0000 - 2946 C 2.8220 20.5500 27.0810 C.2 185 ALA491185 1.0000 - 2947 O 2.0980 20.9390 27.9950 O.2 185 ALA491185 1.0000 - 2948 CB 3.6240 21.9320 25.1480 C.3 185 ALA491185 1.0000 - 2949 HB1 2.7156 22.5306 25.2153 H 185 ALA491185 1.0000 - 2950 HB2 4.4432 22.5549 24.7888 H 185 ALA491185 1.0000 - 2951 HB3 3.4643 21.1069 24.4539 H 185 ALA491185 1.0000 - 2952 N 2.6610 19.3610 26.5040 N.am 186 LYS492186 1.0000 - 2953 HN 3.3076 19.0573 25.7620 H 186 LYS492186 1.0000 - 2954 CA 1.5720 18.4900 26.9210 C.3 186 LYS492186 1.0000 - 2955 HA 0.6069 18.9596 26.7308 H 186 LYS492186 1.0000 - 2956 C 1.6650 18.1840 28.4090 C.2 186 LYS492186 1.0000 - 2957 O 0.6510 17.9150 29.0410 O.2 186 LYS492186 1.0000 - 2958 CB 1.5860 17.1820 26.1280 C.3 186 LYS492186 1.0000 - 2959 HB1 1.2495 16.3824 26.7879 H 186 LYS492186 1.0000 - 2960 HB2 2.6066 17.0017 25.7903 H 186 LYS492186 1.0000 - 2961 CG 0.6920 17.1630 24.9000 C.3 186 LYS492186 1.0000 - 2962 HG1 1.1777 17.6873 24.0771 H 186 LYS492186 1.0000 - 2963 HG2 -0.2560 17.6533 25.1214 H 186 LYS492186 1.0000 - 2964 CD 0.4180 15.7250 24.4770 C.3 186 LYS492186 1.0000 - 2965 HD1 -0.1925 15.1848 25.2006 H 186 LYS492186 1.0000 - 2966 HD2 1.3316 15.1429 24.3557 H 186 LYS492186 1.0000 - 2967 CE -0.3190 15.6370 23.1520 C.3 186 LYS492186 1.0000 - 2968 HE1 -0.0244 16.4428 22.4797 H 186 LYS492186 1.0000 - 2969 HE2 -1.3978 15.7047 23.2926 H 186 LYS492186 1.0000 - 2970 NZ -0.0370 14.3490 22.4590 N.4 186 LYS492186 1.0000 - 2971 HZ1 -0.5497 14.3195 21.5661 H 186 LYS492186 1.0000 - 2972 HZ2 0.9737 14.2707 22.2767 H 186 LYS492186 1.0000 - 2973 HZ3 -0.3398 13.5648 23.0542 H 186 LYS492186 1.0000 - 2974 N 2.8750 18.2110 28.9530 N.am 187 ALA493187 1.0000 - 2975 HN 3.6821 18.4694 28.3675 H 187 ALA493187 1.0000 - 2976 CA 3.0920 17.8860 30.3520 C.3 187 ALA493187 1.0000 - 2977 HA 2.4057 17.1117 30.6947 H 187 ALA493187 1.0000 - 2978 C 2.8870 19.1030 31.2490 C.2 187 ALA493187 1.0000 - 2979 O 3.1300 19.0610 32.4560 O.2 187 ALA493187 1.0000 - 2980 CB 4.4890 17.3100 30.5320 C.3 187 ALA493187 1.0000 - 2981 HB1 4.6498 17.0668 31.5823 H 187 ALA493187 1.0000 - 2982 HB2 4.5903 16.4065 29.9308 H 187 ALA493187 1.0000 - 2983 HB3 5.2290 18.0435 30.2120 H 187 ALA493187 1.0000 - 2984 N 2.4350 20.1990 30.6500 N.am 188 GLY494188 1.0000 - 2985 HN 2.3295 20.1897 29.6255 H 188 GLY494188 1.0000 - 2986 CA 2.0850 21.4010 31.3650 C.3 188 GLY494188 1.0000 - 2987 HA1 1.5776 21.1047 32.2831 H 188 GLY494188 1.0000 - 2988 HA2 1.4279 21.9886 30.7239 H 188 GLY494188 1.0000 - 2989 C 3.2260 22.3070 31.7690 C.2 188 GLY494188 1.0000 - 2990 O 3.0620 23.0810 32.7240 O.2 188 GLY494188 1.0000 - 2991 N 4.3610 22.2400 31.0730 N.am 189 LEU495189 1.0000 - 2992 HN 4.4501 21.5414 30.3214 H 189 LEU495189 1.0000 - 2993 CA 5.4800 23.1340 31.3520 C.3 189 LEU495189 1.0000 - 2994 HA 5.6037 23.2373 32.4300 H 189 LEU495189 1.0000 - 2995 C 5.2030 24.5050 30.7390 C.2 189 LEU495189 1.0000 - 2996 O 4.6990 24.5770 29.6120 O.2 189 LEU495189 1.0000 - 2997 CB 6.8000 22.6140 30.7940 C.3 189 LEU495189 1.0000 - 2998 HB1 7.5734 23.3122 31.1141 H 189 LEU495189 1.0000 - 2999 HB2 6.6948 22.5893 29.7094 H 189 LEU495189 1.0000 - 3000 CG 7.3110 21.2370 31.1830 C.3 189 LEU495189 1.0000 - 3001 HG 6.5350 20.4835 31.0481 H 189 LEU495189 1.0000 - 3002 CD1 8.5110 20.8410 30.3250 C.3 189 LEU495189 1.0000 - 3003 HD11 8.8596 19.8517 30.6215 H 189 LEU495189 1.0000 - 3004 HD12 8.2176 20.8228 29.2754 H 189 LEU495189 1.0000 - 3005 HD13 9.3133 21.5655 30.4650 H 189 LEU495189 1.0000 - 3006 CD2 7.7290 21.1480 32.6440 C.3 189 LEU495189 1.0000 - 3007 HD21 8.0845 20.1405 32.8600 H 189 LEU495189 1.0000 - 3008 HD22 8.5276 21.8640 32.8382 H 189 LEU495189 1.0000 - 3009 HD23 6.8746 21.3757 33.2814 H 189 LEU495189 1.0000 - 3010 N 5.5440 25.5670 31.4700 N.am 190 THR496190 1.0000 - 3011 HN 5.8413 25.4489 32.4491 H 190 THR496190 1.0000 - 3012 CA 5.4930 26.8950 30.8740 C.3 190 THR496190 1.0000 - 3013 HA 4.4779 27.1112 30.5409 H 190 THR496190 1.0000 - 3014 C 6.4430 26.9610 29.6700 C.2 190 THR496190 1.0000 - 3015 O 7.4130 26.2090 29.6150 O.2 190 THR496190 1.0000 - 3016 CB 5.8980 28.0340 31.8240 C.3 190 THR496190 1.0000 - 3017 HB 5.8207 29.0047 31.3342 H 190 THR496190 1.0000 - 3018 OG1 7.2380 27.8140 32.2790 O.3 190 THR496190 1.0000 - 3019 HG1 7.4106 28.3760 33.1248 H 190 THR496190 1.0000 - 3020 CG2 5.0100 28.0690 33.0520 C.3 190 THR496190 1.0000 - 3021 HG21 5.3221 28.8852 33.7036 H 190 THR496190 1.0000 - 3022 HG22 3.9746 28.2231 32.7480 H 190 THR496190 1.0000 - 3023 HG23 5.0938 27.1240 33.5887 H 190 THR496190 1.0000 - 3024 N 6.1460 27.8620 28.7450 N.am 191 LEU497191 1.0000 - 3025 HN 5.2585 28.3758 28.8415 H 191 LEU497191 1.0000 - 3026 CA 6.9860 28.1720 27.6080 C.3 191 LEU497191 1.0000 - 3027 HA 6.8973 27.4047 26.8390 H 191 LEU497191 1.0000 - 3028 C 8.4500 28.2580 28.0220 C.2 191 LEU497191 1.0000 - 3029 O 9.3430 27.7430 27.3680 O.2 191 LEU497191 1.0000 - 3030 CB 6.6180 29.5170 26.9760 C.3 191 LEU497191 1.0000 - 3031 HB1 7.4080 30.2319 27.2059 H 191 LEU497191 1.0000 - 3032 HB2 5.6687 29.8465 27.3984 H 191 LEU497191 1.0000 - 3033 CG 6.4600 29.4690 25.4520 C.3 191 LEU497191 1.0000 - 3034 HG 7.3464 29.8767 24.9660 H 191 LEU497191 1.0000 - 3035 CD1 6.2680 28.0340 24.9850 C.3 191 LEU497191 1.0000 - 3036 HD11 6.1572 28.0159 23.9008 H 191 LEU497191 1.0000 - 3037 HD12 7.1354 27.4391 25.2710 H 191 LEU497191 1.0000 - 3038 HD13 5.3736 27.6173 25.4481 H 191 LEU497191 1.0000 - 3039 CD2 5.3060 30.3480 25.0100 C.3 191 LEU497191 1.0000 - 3040 HD21 5.2083 30.3020 23.9254 H 191 LEU497191 1.0000 - 3041 HD22 4.3835 29.9972 25.4726 H 191 LEU497191 1.0000 - 3042 HD23 5.4956 31.3775 25.3139 H 191 LEU497191 1.0000 - 3043 N 8.6500 28.9380 29.1370 N.am 192 GLN498192 1.0000 - 3044 HN 7.8400 29.3154 29.6492 H 192 GLN498192 1.0000 - 3045 CA 9.9820 29.1640 29.6540 C.3 192 GLN498192 1.0000 - 3046 HA 10.6575 29.6009 28.9185 H 192 GLN498192 1.0000 - 3047 C 10.6630 27.8870 30.1290 C.2 192 GLN498192 1.0000 - 3048 O 11.8540 27.6700 29.8830 O.2 192 GLN498192 1.0000 - 3049 CB 9.9290 30.1630 30.8160 C.3 192 GLN498192 1.0000 - 3050 HB1 9.5995 29.6929 31.7426 H 192 GLN498192 1.0000 - 3051 HB2 9.2413 30.9846 30.6157 H 192 GLN498192 1.0000 - 3052 CG 11.2910 30.7840 31.0950 C.3 192 GLN498192 1.0000 - 3053 HG1 11.5436 31.4968 30.3100 H 192 GLN498192 1.0000 - 3054 HG2 12.0552 30.0075 31.1270 H 192 GLN498192 1.0000 - 3055 CD 11.2680 31.5090 32.4310 C.2 192 GLN498192 1.0000 - 3056 OE1 10.3490 31.2670 33.2180 O.2 192 GLN498192 1.0000 - 3057 NE2 12.2590 32.3670 32.6460 N.am 192 GLN498192 1.0000 - 3058 HE21 12.9854 32.5049 31.9289 H 192 GLN498192 1.0000 - 3059 HE22 12.3009 32.8944 33.5297 H 192 GLN498192 1.0000 - 3060 N 9.9050 27.0460 30.8300 N.am 193 GLN499193 1.0000 - 3061 HN 8.9110 27.2581 30.9969 H 193 GLN499193 1.0000 - 3062 CA 10.4960 25.8200 31.3600 C.3 193 GLN499193 1.0000 - 3063 HA 11.4064 26.0635 31.9078 H 193 GLN499193 1.0000 - 3064 C 10.8310 24.8800 30.2090 C.2 193 GLN499193 1.0000 - 3065 O 11.7230 24.0440 30.3140 O.2 193 GLN499193 1.0000 - 3066 CB 9.5520 25.1390 32.3480 C.3 193 GLN499193 1.0000 - 3067 HB1 9.8492 24.1122 32.5612 H 193 GLN499193 1.0000 - 3068 HB2 8.5280 25.0959 31.9769 H 193 GLN499193 1.0000 - 3069 CG 9.4990 25.8650 33.6900 C.3 193 GLN499193 1.0000 - 3070 HG1 9.4050 26.9433 33.5613 H 193 GLN499193 1.0000 - 3071 HG2 10.3989 25.6887 34.2793 H 193 GLN499193 1.0000 - 3072 CD 8.3200 25.4100 34.5270 C.2 193 GLN499193 1.0000 - 3073 OE1 7.2570 25.1120 33.9800 O.2 193 GLN499193 1.0000 - 3074 NE2 8.5200 25.3520 35.8350 N.am 193 GLN499193 1.0000 - 3075 HE21 9.4347 25.6157 36.2283 H 193 GLN499193 1.0000 - 3076 HE22 7.7608 25.0433 36.4589 H 193 GLN499193 1.0000 - 3077 N 10.0730 25.0670 29.1350 N.am 194 GLN500194 1.0000 - 3078 HN 9.3604 25.8103 29.1590 H 194 GLN500194 1.0000 - 3079 CA 10.2040 24.2700 27.9280 C.3 194 GLN500194 1.0000 - 3080 HA 10.0649 23.2110 28.1455 H 194 GLN500194 1.0000 - 3081 C 11.5870 24.4480 27.3070 C.2 194 GLN500194 1.0000 - 3082 O 12.4000 23.5270 27.2440 O.2 194 GLN500194 1.0000 - 3083 CB 9.1120 24.6620 26.9260 C.3 194 GLN500194 1.0000 - 3084 HB1 9.2997 24.3105 25.9114 H 194 GLN500194 1.0000 - 3085 HB2 8.9721 25.7385 26.8271 H 194 GLN500194 1.0000 - 3086 CG 7.7350 24.1210 27.2770 C.3 194 GLN500194 1.0000 - 3087 HG1 7.4690 24.2681 28.3237 H 194 GLN500194 1.0000 - 3088 HG2 7.6356 23.0501 27.0999 H 194 GLN500194 1.0000 - 3089 CD 6.6180 24.7670 26.4820 C.2 194 GLN500194 1.0000 - 3090 OE1 6.6650 24.8010 25.2500 O.2 194 GLN500194 1.0000 - 3091 NE2 5.6060 25.2840 27.1750 N.am 194 GLN500194 1.0000 - 3092 HE21 5.6074 25.2335 28.2038 H 194 GLN500194 1.0000 - 3093 HE22 4.8216 25.7346 26.6825 H 194 GLN500194 1.0000 - 3094 N 11.8530 25.6640 26.8380 N.am 195 HIS501195 1.0000 - 3095 HN 11.1477 26.4101 26.9207 H 195 HIS501195 1.0000 - 3096 CA 13.1400 25.9480 26.2060 C.3 195 HIS501195 1.0000 - 3097 HA 13.2411 25.3344 25.3108 H 195 HIS501195 1.0000 - 3098 C 14.2600 25.6210 27.1860 C.2 195 HIS501195 1.0000 - 3099 O 15.3020 25.0710 26.8270 O.2 195 HIS501195 1.0000 - 3100 CB 13.1600 27.3930 25.7220 C.3 195 HIS501195 1.0000 - 3101 HB1 12.1912 27.6111 25.2725 H 195 HIS501195 1.0000 - 3102 HB2 13.9601 27.4915 24.9883 H 195 HIS501195 1.0000 - 3103 CG 13.3990 28.4200 26.7770 C.ar 195 HIS501195 1.0000 - 3104 ND1 12.4550 28.8680 27.6660 N.ar 195 HIS501195 1.0000 - 3105 CD2 14.5170 29.1150 27.0860 C.ar 195 HIS501195 1.0000 - 3106 HD2 15.4772 29.0232 26.5783 H 195 HIS501195 1.0000 - 3107 CE1 12.9920 29.7780 28.4610 C.ar 195 HIS501195 1.0000 - 3108 HE1 12.4689 30.3020 29.2609 H 195 HIS501195 1.0000 - 3109 NE2 14.2530 29.9530 28.1380 N.ar 195 HIS501195 1.0000 - 3110 HE2 14.9174 30.5976 28.5896 H 195 HIS501195 1.0000 - 3111 N 14.0260 25.9450 28.4560 N.am 196 GLN502196 1.0000 - 3112 HN 13.1549 26.4284 28.7177 H 196 GLN502196 1.0000 - 3113 CA 15.0200 25.6070 29.4770 C.3 196 GLN502196 1.0000 - 3114 HA 15.9632 26.1153 29.2766 H 196 GLN502196 1.0000 - 3115 C 15.2790 24.1060 29.4960 C.2 196 GLN502196 1.0000 - 3116 O 16.4220 23.6460 29.4830 O.2 196 GLN502196 1.0000 - 3117 CB 14.5650 26.1100 30.8490 C.3 196 GLN502196 1.0000 - 3118 HB1 15.0585 25.5029 31.6080 H 196 GLN502196 1.0000 - 3119 HB2 13.4819 25.9997 30.9030 H 196 GLN502196 1.0000 - 3120 CG 14.8810 27.5640 31.1670 C.3 196 GLN502196 1.0000 - 3121 HG1 14.4545 28.2597 30.4443 H 196 GLN502196 1.0000 - 3122 HG2 15.9507 27.7728 31.1836 H 196 GLN502196 1.0000 - 3123 CD 14.3540 28.0020 32.5220 C.2 196 GLN502196 1.0000 - 3124 OE1 14.1050 27.2030 33.4220 O.2 196 GLN502196 1.0000 - 3125 NE2 14.1870 29.3050 32.6880 N.am 196 GLN502196 1.0000 - 3126 HE21 14.4029 29.9541 31.9180 H 196 GLN502196 1.0000 - 3127 HE22 13.8411 29.6694 33.5871 H 196 GLN502196 1.0000 - 3128 N 14.2290 23.2870 29.5210 N.am 197 ARG503197 1.0000 - 3129 HN 13.2777 23.6765 29.4556 H 197 ARG503197 1.0000 - 3130 CA 14.4110 21.8440 29.6400 C.3 197 ARG503197 1.0000 - 3131 HA 15.1007 21.5973 30.4472 H 197 ARG503197 1.0000 - 3132 C 14.9740 21.2500 28.3560 C.2 197 ARG503197 1.0000 - 3133 O 15.7660 20.3170 28.3810 O.2 197 ARG503197 1.0000 - 3134 CB 13.1040 21.1390 29.9960 C.3 197 ARG503197 1.0000 - 3135 HB1 12.3951 21.1247 29.1682 H 197 ARG503197 1.0000 - 3136 HB2 12.5850 21.6118 30.8298 H 197 ARG503197 1.0000 - 3137 CG 13.3120 19.6830 30.3990 C.3 197 ARG503197 1.0000 - 3138 HG1 14.0614 19.6200 31.1880 H 197 ARG503197 1.0000 - 3139 HG2 13.6512 19.1050 29.5393 H 197 ARG503197 1.0000 - 3140 CD 12.0070 19.0960 30.9070 C.3 197 ARG503197 1.0000 - 3141 HD1 11.1764 19.2935 30.2293 H 197 ARG503197 1.0000 - 3142 HD2 11.7231 19.5041 31.8770 H 197 ARG503197 1.0000 - 3143 NE 12.0810 17.6520 31.0670 N.pl3 197 ARG503197 1.0000 - 3144 HE 11.7407 17.0694 30.2888 H 197 ARG503197 1.0000 - 3145 CZ 12.5530 17.0280 32.1380 C.cat 197 ARG503197 1.0000 - 3146 NH1 13.0030 17.7240 33.1710 N.pl3 197 ARG503197 1.0000 - 3147 HH11 13.3688 17.2357 34.0009 H 197 ARG503197 1.0000 - 3148 HH12 12.9873 18.7535 33.1444 H 197 ARG503197 1.0000 - 3149 NH2 12.5780 15.7040 32.1800 N.pl3 197 ARG503197 1.0000 - 3150 HH21 12.9451 15.2220 33.0130 H 197 ARG503197 1.0000 - 3151 HH22 12.2302 15.1567 31.3797 H 197 ARG503197 1.0000 - 3152 N 14.5540 21.8000 27.2210 N.am 198 LEU504198 1.0000 - 3153 HN 13.8299 22.5323 27.2358 H 198 LEU504198 1.0000 - 3154 CA 15.1270 21.3580 25.9540 C.3 198 LEU504198 1.0000 - 3155 HA 14.8612 20.3175 25.7674 H 198 LEU504198 1.0000 - 3156 C 16.6540 21.4810 25.9980 C.2 198 LEU504198 1.0000 - 3157 O 17.3580 20.5240 25.6590 O.2 198 LEU504198 1.0000 - 3158 CB 14.5320 22.1830 24.8170 C.3 198 LEU504198 1.0000 - 3159 HB1 14.6736 23.2367 25.0571 H 198 LEU504198 1.0000 - 3160 HB2 13.4722 21.9387 24.7439 H 198 LEU504198 1.0000 - 3161 CG 15.1430 21.9500 23.4390 C.3 198 LEU504198 1.0000 - 3162 HG 16.2253 22.0654 23.4977 H 198 LEU504198 1.0000 - 3163 CD1 14.8070 20.5420 22.9670 C.3 198 LEU504198 1.0000 - 3164 HD11 15.2433 20.3746 21.9822 H 198 LEU504198 1.0000 - 3165 HD12 15.2121 19.8157 23.6716 H 198 LEU504198 1.0000 - 3166 HD13 13.7247 20.4263 22.9088 H 198 LEU504198 1.0000 - 3167 CD2 14.6750 22.9750 22.4180 C.3 198 LEU504198 1.0000 - 3168 HD21 15.1381 22.7657 21.4537 H 198 LEU504198 1.0000 - 3169 HD22 13.5908 22.9212 22.3191 H 198 LEU504198 1.0000 - 3170 HD23 14.9601 23.9739 22.7482 H 198 LEU504198 1.0000 - 3171 N 17.1300 22.6450 26.4350 N.am 199 ALA505199 1.0000 - 3172 HN 16.4436 23.3642 26.7043 H 199 ALA505199 1.0000 - 3173 CA 18.5370 22.9860 26.5640 C.3 199 ALA505199 1.0000 - 3174 HA 19.0846 22.8983 25.6256 H 199 ALA505199 1.0000 - 3175 C 19.2770 22.0980 27.5580 C.2 199 ALA505199 1.0000 - 3176 O 20.3700 21.6110 27.2440 O.2 199 ALA505199 1.0000 - 3177 CB 18.6840 24.4510 26.9560 C.3 199 ALA505199 1.0000 - 3178 HB1 19.7414 24.6980 27.0505 H 199 ALA505199 1.0000 - 3179 HB2 18.2316 25.0800 26.1893 H 199 ALA505199 1.0000 - 3180 HB3 18.1843 24.6245 27.9090 H 199 ALA505199 1.0000 - 3181 N 18.7170 21.8630 28.7430 N.am 200 GLN506200 1.0000 - 3182 HN 17.8360 22.3362 28.9896 H 200 GLN506200 1.0000 - 3183 CA 19.3290 20.9490 29.6950 C.3 200 GLN506200 1.0000 - 3184 HA 20.3245 21.2892 29.9802 H 200 GLN506200 1.0000 - 3185 C 19.4660 19.5430 29.0990 C.2 200 GLN506200 1.0000 - 3186 O 20.4770 18.8860 29.3690 O.2 200 GLN506200 1.0000 - 3187 CB 18.5720 20.8570 31.0260 C.3 200 GLN506200 1.0000 - 3188 HB1 19.0924 20.1428 31.6641 H 200 GLN506200 1.0000 - 3189 HB2 17.5568 20.5198 30.8168 H 200 GLN506200 1.0000 - 3190 CG 18.4690 22.1680 31.7960 C.3 200 GLN506200 1.0000 - 3191 HG1 18.3967 23.0430 31.1501 H 200 GLN506200 1.0000 - 3192 HG2 19.3256 22.3565 32.4432 H 200 GLN506200 1.0000 - 3193 CD 17.2560 22.2370 32.7040 C.2 200 GLN506200 1.0000 - 3194 OE1 16.4330 21.3210 32.7900 O.2 200 GLN506200 1.0000 - 3195 NE2 17.1040 23.3450 33.4170 N.am 200 GLN506200 1.0000 - 3196 HE21 17.7945 24.1054 33.3404 H 200 GLN506200 1.0000 - 3197 HE22 16.2954 23.4450 34.0472 H 200 GLN506200 1.0000 - 3198 N 18.4970 19.0860 28.3150 N.am 201 LEU507201 1.0000 - 3199 HN 17.6728 19.6753 28.1299 H 201 LEU507201 1.0000 - 3200 CA 18.5840 17.7560 27.7100 C.3 201 LEU507201 1.0000 - 3201 HA 18.8074 16.9912 28.4538 H 201 LEU507201 1.0000 - 3202 C 19.6840 17.6920 26.6470 C.2 201 LEU507201 1.0000 - 3203 O 20.4940 16.7730 26.5840 O.2 201 LEU507201 1.0000 - 3204 CB 17.2410 17.3360 27.0860 C.3 201 LEU507201 1.0000 - 3205 HB1 17.4093 16.4127 26.5317 H 201 LEU507201 1.0000 - 3206 HB2 16.9184 18.1406 26.4252 H 201 LEU507201 1.0000 - 3207 CG 16.0780 17.0650 28.0500 C.3 201 LEU507201 1.0000 - 3208 HG 15.9067 17.9043 28.7241 H 201 LEU507201 1.0000 - 3209 CD1 14.7740 16.8170 27.3070 C.3 201 LEU507201 1.0000 - 3210 HD11 13.9760 16.6293 28.0253 H 201 LEU507201 1.0000 - 3211 HD12 14.5243 17.6927 26.7079 H 201 LEU507201 1.0000 - 3212 HD13 14.8860 15.9510 26.6546 H 201 LEU507201 1.0000 - 3213 CD2 16.3970 15.8940 28.9580 C.3 201 LEU507201 1.0000 - 3214 HD21 15.5597 15.7187 29.6334 H 201 LEU507201 1.0000 - 3215 HD22 16.5696 15.0025 28.3550 H 201 LEU507201 1.0000 - 3216 HD23 17.2915 16.1175 29.5394 H 201 LEU507201 1.0000 - 3217 N 19.7090 18.6970 25.7780 N.am 202 LEU508202 1.0000 - 3218 HN 19.0290 19.4637 25.8813 H 202 LEU508202 1.0000 - 3219 CA 20.6690 18.7470 24.6840 C.3 202 LEU508202 1.0000 - 3220 HA 20.6531 17.8152 24.1187 H 202 LEU508202 1.0000 - 3221 C 22.0710 18.9590 25.2170 C.2 202 LEU508202 1.0000 - 3222 O 23.0410 18.5220 24.5930 O.2 202 LEU508202 1.0000 - 3223 CB 20.2980 19.8480 23.6820 C.3 202 LEU508202 1.0000 - 3224 HB1 21.0744 20.0201 22.9365 H 202 LEU508202 1.0000 - 3225 HB2 20.1225 20.8121 24.1593 H 202 LEU508202 1.0000 - 3226 CG 19.0190 19.5290 22.8930 C.3 202 LEU508202 1.0000 - 3227 HG 18.1233 19.5699 23.5128 H 202 LEU508202 1.0000 - 3228 CD1 18.7850 20.4930 21.7500 C.3 202 LEU508202 1.0000 - 3229 HD11 17.8683 20.2212 21.2267 H 202 LEU508202 1.0000 - 3230 HD12 18.6925 21.5060 22.1416 H 202 LEU508202 1.0000 - 3231 HD13 19.6254 20.4471 21.0574 H 202 LEU508202 1.0000 - 3232 CD2 19.1020 18.0870 22.4040 C.3 202 LEU508202 1.0000 - 3233 HD21 18.2017 17.8414 21.8408 H 202 LEU508202 1.0000 - 3234 HD22 19.9749 17.9703 21.7617 H 202 LEU508202 1.0000 - 3235 HD23 19.1889 17.4171 23.2595 H 202 LEU508202 1.0000 - 3236 N 22.1980 19.6230 26.3660 N.am 203 LEU509203 1.0000 - 3237 HN 21.3778 19.9980 26.8636 H 203 LEU509203 1.0000 - 3238 CA 23.5550 19.7960 26.8900 C.3 203 LEU509203 1.0000 - 3239 HA 24.2349 20.1042 26.0957 H 203 LEU509203 1.0000 - 3240 C 24.0670 18.4950 27.4810 C.2 203 LEU509203 1.0000 - 3241 O 25.2670 18.2650 27.5830 O.2 203 LEU509203 1.0000 - 3242 CB 23.5750 20.9100 27.9390 C.3 203 LEU509203 1.0000 - 3243 HB1 24.4787 20.8996 28.5484 H 203 LEU509203 1.0000 - 3244 HB2 22.7411 20.8464 28.6380 H 203 LEU509203 1.0000 - 3245 CG 23.5000 22.3130 27.3180 C.3 203 LEU509203 1.0000 - 3246 HG 22.5696 22.4233 26.7609 H 203 LEU509203 1.0000 - 3247 CD1 23.5500 23.3640 28.4090 C.3 203 LEU509203 1.0000 - 3248 HD11 23.4964 24.3563 27.9611 H 203 LEU509203 1.0000 - 3249 HD12 22.7073 23.2257 29.0864 H 203 LEU509203 1.0000 - 3250 HD13 24.4823 23.2670 28.9653 H 203 LEU509203 1.0000 - 3251 CD2 24.6160 22.4610 26.2970 C.3 203 LEU509203 1.0000 - 3252 HD21 24.5711 23.4543 25.8503 H 203 LEU509203 1.0000 - 3253 HD22 25.5794 22.3277 26.7891 H 203 LEU509203 1.0000 - 3254 HD23 24.4990 21.7074 25.5182 H 203 LEU509203 1.0000 - 3255 N 23.1250 17.6390 27.8700 N.am 204 ILE510204 1.0000 - 3256 HN 22.1312 17.9040 27.8148 H 204 ILE510204 1.0000 - 3257 CA 23.5060 16.3210 28.3760 C.3 204 ILE510204 1.0000 - 3258 HA 24.1831 16.4404 29.2218 H 204 ILE510204 1.0000 - 3259 C 24.2010 15.5400 27.2740 C.2 204 ILE510204 1.0000 - 3260 O 25.1380 14.7720 27.4810 O.2 204 ILE510204 1.0000 - 3261 CB 22.2690 15.5760 28.9060 C.3 204 ILE510204 1.0000 - 3262 HB 21.3746 15.8091 28.3282 H 204 ILE510204 1.0000 - 3263 CG1 21.8820 16.0270 30.3220 C.3 204 ILE510204 1.0000 - 3264 HG11 21.9281 17.1064 30.4663 H 204 ILE510204 1.0000 - 3265 HG12 22.5185 15.6121 31.1036 H 204 ILE510204 1.0000 - 3266 CG2 22.4480 14.0720 28.8530 C.3 204 ILE510204 1.0000 - 3267 HG21 21.5513 13.5851 29.2364 H 204 ILE510204 1.0000 - 3268 HG22 22.6165 13.7618 27.8218 H 204 ILE510204 1.0000 - 3269 HG23 23.3051 13.7859 29.4626 H 204 ILE510204 1.0000 - 3270 CD1 20.4790 15.6420 30.7190 C.3 204 ILE510204 1.0000 - 3271 HD11 20.2776 15.9939 31.7308 H 204 ILE510204 1.0000 - 3272 HD12 19.7680 16.0960 30.0287 H 204 ILE510204 1.0000 - 3273 HD13 20.3759 14.5574 30.6849 H 204 ILE510204 1.0000 - 3274 N 23.7300 15.7430 26.0510 N.am 205 LEU511205 1.0000 - 3275 HN 22.9453 16.3953 25.9106 H 205 LEU511205 1.0000 - 3276 CA 24.3090 15.0540 24.9000 C.3 205 LEU511205 1.0000 - 3277 HA 24.2255 13.9704 24.9826 H 205 LEU511205 1.0000 - 3278 C 25.7900 15.3630 24.7280 C.2 205 LEU511205 1.0000 - 3279 O 26.5480 14.5890 24.1490 O.2 205 LEU511205 1.0000 - 3280 CB 23.5460 15.4320 23.6300 C.3 205 LEU511205 1.0000 - 3281 HB1 24.1114 15.0500 22.7800 H 205 LEU511205 1.0000 - 3282 HB2 23.4735 16.5192 23.6006 H 205 LEU511205 1.0000 - 3283 CG 22.1240 14.8950 23.4860 C.3 205 LEU511205 1.0000 - 3284 HG 21.4371 15.5923 23.9656 H 205 LEU511205 1.0000 - 3285 CD1 21.7970 14.7690 22.0010 C.3 205 LEU511205 1.0000 - 3286 HD11 20.7833 14.3862 21.8829 H 205 LEU511205 1.0000 - 3287 HD12 21.8726 15.7478 21.5274 H 205 LEU511205 1.0000 - 3288 HD13 22.5011 14.0829 21.5303 H 205 LEU511205 1.0000 - 3289 CD2 21.9360 13.5660 24.1930 C.3 205 LEU511205 1.0000 - 3290 HD21 20.9088 13.2259 24.0614 H 205 LEU511205 1.0000 - 3291 HD22 22.6191 12.8292 23.7704 H 205 LEU511205 1.0000 - 3292 HD23 22.1449 13.6866 25.2560 H 205 LEU511205 1.0000 - 3293 N 26.2360 16.5090 25.2310 N.am 206 SER512206 1.0000 - 3294 HN 25.5848 17.1682 25.6806 H 206 SER512206 1.0000 - 3295 CA 27.6570 16.8240 25.1400 C.3 206 SER512206 1.0000 - 3296 HA 28.0345 16.6151 24.1390 H 206 SER512206 1.0000 - 3297 C 28.4550 15.9950 26.1310 C.2 206 SER512206 1.0000 - 3298 O 29.6040 15.6270 25.8770 O.2 206 SER512206 1.0000 - 3299 CB 27.9010 18.3190 25.3630 C.3 206 SER512206 1.0000 - 3300 HB1 26.9877 18.7929 25.7228 H 206 SER512206 1.0000 - 3301 HB2 28.2016 18.7882 24.4262 H 206 SER512206 1.0000 - 3302 OG 28.9250 18.5000 26.3210 O.3 206 SER512206 1.0000 - 3303 HG 29.2983 19.4572 26.2486 H 206 SER512206 1.0000 - 3304 N 27.8930 15.6550 27.2790 N.am 207 HIS513207 1.0000 - 3305 HN 26.9626 16.0178 27.5312 H 207 HIS513207 1.0000 - 3306 CA 28.6120 14.7530 28.1910 C.3 207 HIS513207 1.0000 - 3307 HA 29.6378 15.0708 28.3774 H 207 HIS513207 1.0000 - 3308 C 28.7050 13.3280 27.6600 C.2 207 HIS513207 1.0000 - 3309 O 29.6640 12.5900 27.8950 O.2 207 HIS513207 1.0000 - 3310 CB 27.9000 14.7820 29.5520 C.3 207 HIS513207 1.0000 - 3311 HB1 28.3487 14.1004 30.2746 H 207 HIS513207 1.0000 - 3312 HB2 26.8493 14.5004 29.4817 H 207 HIS513207 1.0000 - 3313 CG 27.9260 16.1380 30.1870 C.ar 207 HIS513207 1.0000 - 3314 ND1 26.8000 16.9100 30.3630 N.ar 207 HIS513207 1.0000 - 3315 CD2 28.9490 16.8660 30.6920 C.ar 207 HIS513207 1.0000 - 3316 HD2 29.9975 16.5699 30.7231 H 207 HIS513207 1.0000 - 3317 CE1 27.1190 18.0490 30.9460 C.ar 207 HIS513207 1.0000 - 3318 HE1 26.4287 18.8512 31.2070 H 207 HIS513207 1.0000 - 3319 NE2 28.4240 18.0460 31.1580 N.ar 207 HIS513207 1.0000 - 3320 HE2 28.9600 18.8058 31.6010 H 207 HIS513207 1.0000 - 3321 N 27.7020 12.8900 26.9150 N.am 208 ILE514208 1.0000 - 3322 HN 26.9327 13.5359 26.6869 H 208 ILE514208 1.0000 - 3323 CA 27.6490 11.5180 26.4040 C.3 208 ILE514208 1.0000 - 3324 HA 27.9000 10.8283 27.2099 H 208 ILE514208 1.0000 - 3325 C 28.6460 11.3730 25.2720 C.2 208 ILE514208 1.0000 - 3326 O 29.3090 10.3610 25.0600 O.2 208 ILE514208 1.0000 - 3327 CB 26.2190 11.1410 25.9600 C.3 208 ILE514208 1.0000 - 3328 HB 25.7227 11.9487 25.4219 H 208 ILE514208 1.0000 - 3329 CG1 25.2560 10.9110 27.1330 C.3 208 ILE514208 1.0000 - 3330 HG11 25.4989 11.6229 27.9218 H 208 ILE514208 1.0000 - 3331 HG12 25.3846 9.8884 27.4878 H 208 ILE514208 1.0000 - 3332 CG2 26.1960 9.9320 25.0320 C.3 208 ILE514208 1.0000 - 3333 HG21 25.1670 9.7095 24.7498 H 208 ILE514208 1.0000 - 3334 HG22 26.7788 10.1493 24.1369 H 208 ILE514208 1.0000 - 3335 HG23 26.6258 9.0715 25.5448 H 208 ILE514208 1.0000 - 3336 CD1 23.8010 11.0960 26.7770 C.3 208 ILE514208 1.0000 - 3337 HD11 23.1851 10.9161 27.6582 H 208 ILE514208 1.0000 - 3338 HD12 23.6396 12.1143 26.4232 H 208 ILE514208 1.0000 - 3339 HD13 23.5260 10.3914 25.9922 H 208 ILE514208 1.0000 - 3340 N 28.7730 12.4620 24.5020 N.am 209 ARG515209 1.0000 - 3341 HN 28.1580 13.2803 24.6163 H 209 ARG515209 1.0000 - 3342 CA 29.8280 12.4300 23.4920 C.3 209 ARG515209 1.0000 - 3343 HA 29.6643 11.5890 22.8181 H 209 ARG515209 1.0000 - 3344 C 31.1810 12.2750 24.1710 C.2 209 ARG515209 1.0000 - 3345 O 32.0840 11.5500 23.7350 O.2 209 ARG515209 1.0000 - 3346 CB 29.7400 13.7040 22.6410 C.3 209 ARG515209 1.0000 - 3347 HB1 29.9166 14.5888 23.2526 H 209 ARG515209 1.0000 - 3348 HB2 28.7539 13.7958 22.1857 H 209 ARG515209 1.0000 - 3349 CG 30.7850 13.6800 21.5200 C.3 209 ARG515209 1.0000 - 3350 HG1 31.6793 13.1756 21.8861 H 209 ARG515209 1.0000 - 3351 HG2 31.0201 14.7065 21.2388 H 209 ARG515209 1.0000 - 3352 CD 30.2050 12.9250 20.3250 C.3 209 ARG515209 1.0000 - 3353 HD1 29.4997 12.1670 20.6656 H 209 ARG515209 1.0000 - 3354 HD2 31.0028 12.4356 19.7663 H 209 ARG515209 1.0000 - 3355 NE 29.5080 13.8490 19.4360 N.pl3 209 ARG515209 1.0000 - 3356 HE 28.7413 14.4084 19.8362 H 209 ARG515209 1.0000 - 3357 CZ 29.7880 14.0220 18.1520 C.cat 209 ARG515209 1.0000 - 3358 NH1 30.7650 13.3110 17.6140 N.pl3 209 ARG515209 1.0000 - 3359 HH11 30.9998 13.4292 16.6181 H 209 ARG515209 1.0000 - 3360 HH12 31.2911 12.6393 18.1910 H 209 ARG515209 1.0000 - 3361 NH2 29.1000 14.8860 17.4230 N.pl3 209 ARG515209 1.0000 - 3362 HH21 29.3254 15.0131 16.4260 H 209 ARG515209 1.0000 - 3363 HH22 28.3390 15.4313 17.8526 H 209 ARG515209 1.0000 - 3364 N 31.3480 12.9690 25.2970 N.am 210 HIS516210 1.0000 - 3365 HN 30.5574 13.5214 25.6586 H 210 HIS516210 1.0000 - 3366 CA 32.6030 12.9780 26.0370 C.3 210 HIS516210 1.0000 - 3367 HA 33.4298 13.3143 25.4113 H 210 HIS516210 1.0000 - 3368 C 32.9520 11.5900 26.5510 C.2 210 HIS516210 1.0000 - 3369 O 34.0750 11.1080 26.4150 O.2 210 HIS516210 1.0000 - 3370 CB 32.5330 13.9780 27.1970 C.3 210 HIS516210 1.0000 - 3371 HB1 31.7749 13.6336 27.9004 H 210 HIS516210 1.0000 - 3372 HB2 32.2656 14.9539 26.7918 H 210 HIS516210 1.0000 - 3373 CG 33.8160 14.1360 27.9530 C.ar 210 HIS516210 1.0000 - 3374 ND1 34.9250 14.7870 27.4780 N.ar 210 HIS516210 1.0000 - 3375 CD2 34.1660 13.7120 29.1930 C.ar 210 HIS516210 1.0000 - 3376 HD2 33.5316 13.1536 29.8813 H 210 HIS516210 1.0000 - 3377 CE1 35.9050 14.7670 28.3700 C.ar 210 HIS516210 1.0000 - 3378 HE1 36.8942 15.2097 28.2533 H 210 HIS516210 1.0000 - 3379 NE2 35.4590 14.1090 29.4300 N.ar 210 HIS516210 1.0000 - 3380 HE2 35.9943 13.9254 30.2906 H 210 HIS516210 1.0000 - 3381 N 31.9660 10.9490 27.1690 N.am 211 MET517211 1.0000 - 3382 HN 31.0530 11.4090 27.2942 H 211 MET517211 1.0000 - 3383 CA 32.1740 9.5940 27.6710 C.3 211 MET517211 1.0000 - 3384 HA 33.0291 9.5419 28.3449 H 211 MET517211 1.0000 - 3385 C 32.4310 8.6120 26.5420 C.2 211 MET517211 1.0000 - 3386 O 33.2420 7.6940 26.6500 O.2 211 MET517211 1.0000 - 3387 CB 30.9480 9.1350 28.4560 C.3 211 MET517211 1.0000 - 3388 HB1 31.1765 8.1662 28.9001 H 211 MET517211 1.0000 - 3389 HB2 30.1128 9.0571 27.7599 H 211 MET517211 1.0000 - 3390 CG 30.5090 10.0520 29.5820 C.3 211 MET517211 1.0000 - 3391 HG1 30.0264 10.9433 29.1810 H 211 MET517211 1.0000 - 3392 HG2 31.3678 10.3623 30.1772 H 211 MET517211 1.0000 - 3393 SD 29.3390 9.2060 30.6640 S.3 211 MET517211 1.0000 - 3394 CE 27.7930 9.5930 29.8470 C.3 211 MET517211 1.0000 - 3395 HE1 26.9678 9.1396 30.3962 H 211 MET517211 1.0000 - 3396 HE2 27.6581 10.6742 29.8168 H 211 MET517211 1.0000 - 3397 HE3 27.8108 9.2010 28.8301 H 211 MET517211 1.0000 - 3398 N 31.7240 8.7570 25.4190 N.am 212 SER518212 1.0000 - 3399 HN 30.9820 9.4681 25.3504 H 212 SER518212 1.0000 - 3400 CA 32.0290 7.8820 24.2900 C.3 212 SER518212 1.0000 - 3401 HA 31.8896 6.8352 24.5600 H 212 SER518212 1.0000 - 3402 C 33.4690 8.0620 23.8370 C.2 212 SER518212 1.0000 - 3403 O 34.1740 7.0850 23.5500 O.2 212 SER518212 1.0000 - 3404 CB 31.0550 8.1640 23.1520 C.3 212 SER518212 1.0000 - 3405 HB1 30.9452 9.2329 22.9690 H 212 SER518212 1.0000 - 3406 HB2 30.0603 7.7721 23.3644 H 212 SER518212 1.0000 - 3407 OG 31.4840 7.5740 21.9320 O.3 212 SER518212 1.0000 - 3408 HG 31.1848 8.1626 21.1415 H 212 SER518212 1.0000 - 3409 N 33.9630 9.2950 23.7540 N.am 213 ASN519213 1.0000 - 3410 HN 33.3953 10.0928 24.0735 H 213 ASN519213 1.0000 - 3411 CA 35.2990 9.5310 23.2160 C.3 213 ASN519213 1.0000 - 3412 HA 35.4280 9.0880 22.2285 H 213 ASN519213 1.0000 - 3413 C 36.3840 8.9450 24.1020 C.2 213 ASN519213 1.0000 - 3414 O 37.3390 8.3460 23.6350 O.2 213 ASN519213 1.0000 - 3415 CB 35.6130 11.0290 23.1240 C.3 213 ASN519213 1.0000 - 3416 HB1 36.6885 11.2054 23.1081 H 213 ASN519213 1.0000 - 3417 HB2 35.2004 11.5706 23.9752 H 213 ASN519213 1.0000 - 3418 CG 35.0270 11.6350 21.8630 C.2 213 ASN519213 1.0000 - 3419 OD1 35.1040 11.0320 20.7940 O.2 213 ASN519213 1.0000 - 3420 ND2 34.4560 12.8170 22.0150 N.am 213 ASN519213 1.0000 - 3421 HD21 34.4301 13.2607 22.9442 H 213 ASN519213 1.0000 - 3422 HD22 34.0369 13.2946 21.2043 H 213 ASN519213 1.0000 - 3423 N 36.1560 9.2170 25.3830 N.am 214 LYS520214 1.0000 - 3424 HN 35.3760 9.8448 25.6245 H 214 LYS520214 1.0000 - 3425 CA 36.9630 8.6640 26.4540 C.3 214 LYS520214 1.0000 - 3426 HA 37.9836 9.0233 26.3224 H 214 LYS520214 1.0000 - 3427 C 36.8990 7.1380 26.3490 C.2 214 LYS520214 1.0000 - 3428 O 37.9230 6.4760 26.4400 O.2 214 LYS520214 1.0000 - 3429 CB 36.4730 9.1200 27.8210 C.3 214 LYS520214 1.0000 - 3430 HB1 37.0681 8.6043 28.5747 H 214 LYS520214 1.0000 - 3431 HB2 35.4191 8.8536 27.9004 H 214 LYS520214 1.0000 - 3432 CG 36.5730 10.6010 28.1240 C.3 214 LYS520214 1.0000 - 3433 HG1 36.5271 10.8189 29.1910 H 214 LYS520214 1.0000 - 3434 HG2 35.7723 11.1818 27.6662 H 214 LYS520214 1.0000 - 3435 CD 37.8670 11.2170 27.6300 C.3 214 LYS520214 1.0000 - 3436 HD1 37.8181 12.3056 27.6044 H 214 LYS520214 1.0000 - 3437 HD2 38.1169 10.8892 26.6209 H 214 LYS520214 1.0000 - 3438 CE 39.0480 10.8510 28.5160 C.3 214 LYS520214 1.0000 - 3439 HE1 39.4856 9.8903 28.2446 H 214 LYS520214 1.0000 - 3440 HE2 38.7688 10.7792 29.5672 H 214 LYS520214 1.0000 - 3441 NZ 40.1480 11.8570 28.4360 N.4 214 LYS520214 1.0000 - 3442 HZ1 40.9231 11.5685 29.0499 H 214 LYS520214 1.0000 - 3443 HZ2 40.4854 11.9210 27.4649 H 214 LYS520214 1.0000 - 3444 HZ3 39.7956 12.7766 28.7378 H 214 LYS520214 1.0000 - 3445 N 35.6860 6.6320 26.1480 N.am 215 GLY521215 1.0000 - 3446 HN 34.8943 7.2797 26.0271 H 215 GLY521215 1.0000 - 3447 CA 35.4320 5.2040 26.0920 C.3 215 GLY521215 1.0000 - 3448 HA1 34.3712 4.9866 25.9672 H 215 GLY521215 1.0000 - 3449 HA2 35.7572 4.6995 27.0019 H 215 GLY521215 1.0000 - 3450 C 36.1580 4.5500 24.9380 C.2 215 GLY521215 1.0000 - 3451 O 36.6410 3.4310 25.0760 O.2 215 GLY521215 1.0000 - 3452 N 36.2230 5.2440 23.8010 N.am 216 MET522216 1.0000 - 3453 HN 35.7966 6.1795 23.7383 H 216 MET522216 1.0000 - 3454 CA 36.9050 4.6650 22.6440 C.3 216 MET522216 1.0000 - 3455 HA 36.5096 3.6586 22.5065 H 216 MET522216 1.0000 - 3456 C 38.4030 4.6440 22.9640 C.2 216 MET522216 1.0000 - 3457 O 39.0970 3.7020 22.5970 O.2 216 MET522216 1.0000 - 3458 CB 36.7320 5.4180 21.3380 C.3 216 MET522216 1.0000 - 3459 HB1 37.5129 5.0716 20.6610 H 216 MET522216 1.0000 - 3460 HB2 36.8357 6.4796 21.5625 H 216 MET522216 1.0000 - 3461 CG 35.4390 5.2770 20.5870 C.3 216 MET522216 1.0000 - 3462 HG1 35.4927 5.8942 19.6902 H 216 MET522216 1.0000 - 3463 HG2 34.6274 5.6119 21.2330 H 216 MET522216 1.0000 - 3464 SD 35.0750 3.5890 20.0740 S.3 216 MET522216 1.0000 - 3465 CE 33.9280 3.9230 18.7350 C.3 216 MET522216 1.0000 - 3466 HE1 33.5963 2.9817 18.2968 H 216 MET522216 1.0000 - 3467 HE2 33.0661 4.4670 19.1214 H 216 MET522216 1.0000 - 3468 HE3 34.4239 4.5234 17.9723 H 216 MET522216 1.0000 - 3469 N 38.8330 5.7160 23.6380 N.am 217 GLU523217 1.0000 - 3470 HN 38.1809 6.4727 23.8891 H 217 GLU523217 1.0000 - 3471 CA 40.2380 5.7960 24.0110 C.3 217 GLU523217 1.0000 - 3472 HA 40.8509 5.8437 23.1109 H 217 GLU523217 1.0000 - 3473 C 40.6220 4.5560 24.8250 C.2 217 GLU523217 1.0000 - 3474 O 41.6100 3.8900 24.5210 O.2 217 GLU523217 1.0000 - 3475 CB 40.5540 7.0400 24.8220 C.3 217 GLU523217 1.0000 - 3476 HB1 41.2146 6.7451 25.6374 H 217 GLU523217 1.0000 - 3477 HB2 39.6122 7.4361 25.2018 H 217 GLU523217 1.0000 - 3478 CG 41.2430 8.1750 24.0880 C.3 217 GLU523217 1.0000 - 3479 HG1 40.4968 8.7671 23.5582 H 217 GLU523217 1.0000 - 3480 HG2 41.9568 7.7624 23.3750 H 217 GLU523217 1.0000 - 3481 CD 41.9740 9.0540 25.0930 C.2 217 GLU523217 1.0000 - 3482 OE1 43.2050 8.9030 25.2280 O.co2 217 GLU523217 1.0000 - 3483 OE2 41.2940 9.8760 25.7390 O.co2 217 GLU523217 1.0000 - 3484 N 39.8220 4.2950 25.8490 N.am 218 HIS524218 1.0000 - 3485 HN 39.0081 4.9056 26.0091 H 218 HIS524218 1.0000 - 3486 CA 40.0500 3.1710 26.7630 C.3 218 HIS524218 1.0000 - 3487 HA 41.0568 3.2389 27.1752 H 218 HIS524218 1.0000 - 3488 C 39.8980 1.8620 26.0010 C.2 218 HIS524218 1.0000 - 3489 O 40.7360 0.9610 26.1420 O.2 218 HIS524218 1.0000 - 3490 CB 39.1280 3.3050 27.9700 C.3 218 HIS524218 1.0000 - 3491 HB1 38.1052 3.2897 27.5935 H 218 HIS524218 1.0000 - 3492 HB2 39.3681 4.2530 28.4513 H 218 HIS524218 1.0000 - 3493 CG 39.1800 2.2760 29.0490 C.ar 218 HIS524218 1.0000 - 3494 ND1 38.2370 1.2740 29.1600 N.ar 218 HIS524218 1.0000 - 3495 HD1 37.4383 1.1473 28.5221 H 218 HIS524218 1.0000 - 3496 CD2 40.0300 2.0760 30.0840 C.ar 218 HIS524218 1.0000 - 3497 HD2 40.9035 2.6810 30.3269 H 218 HIS524218 1.0000 - 3498 CE1 38.5000 0.5020 30.1950 C.ar 218 HIS524218 1.0000 - 3499 HE1 37.9228 -0.3652 30.5157 H 218 HIS524218 1.0000 - 3500 NE2 39.5900 0.9710 30.7720 N.ar 218 HIS524218 1.0000 - 3501 HE2 40.0406 0.5713 31.6075 H 218 HIS524218 1.0000 - 3502 N 38.8650 1.7170 25.1730 N.am 219 LEU525219 1.0000 - 3503 HN 38.1523 2.4543 25.0763 H 219 LEU525219 1.0000 - 3504 CA 38.7770 0.4740 24.4050 C.3 219 LEU525219 1.0000 - 3505 HA 38.7055 -0.3852 25.0719 H 219 LEU525219 1.0000 - 3506 C 40.0090 0.2970 23.5280 C.2 219 LEU525219 1.0000 - 3507 O 40.5720 -0.7990 23.4780 O.2 219 LEU525219 1.0000 - 3508 CB 37.5210 0.3930 23.5360 C.3 219 LEU525219 1.0000 - 3509 HB1 37.5537 -0.5456 22.9828 H 219 LEU525219 1.0000 - 3510 HB2 37.5258 1.2450 22.8562 H 219 LEU525219 1.0000 - 3511 CG 36.1950 0.4260 24.2950 C.3 219 LEU525219 1.0000 - 3512 HG 36.0119 1.4081 24.7310 H 219 LEU525219 1.0000 - 3513 CD1 35.0280 0.1070 23.3810 C.3 219 LEU525219 1.0000 - 3514 HD11 34.0998 0.1387 23.9515 H 219 LEU525219 1.0000 - 3515 HD12 34.9847 0.8412 22.5765 H 219 LEU525219 1.0000 - 3516 HD13 35.1594 -0.8885 22.9570 H 219 LEU525219 1.0000 - 3517 CD2 36.2490 -0.5510 25.4570 C.3 219 LEU525219 1.0000 - 3518 HD21 35.3027 -0.5264 25.9974 H 219 LEU525219 1.0000 - 3519 HD22 36.4243 -1.5578 25.0780 H 219 LEU525219 1.0000 - 3520 HD23 37.0588 -0.2708 26.1306 H 219 LEU525219 1.0000 - 3521 N 40.4370 1.3590 22.8460 N.am 220 TYR526220 1.0000 - 3522 HN 39.9428 2.2600 22.9160 H 220 TYR526220 1.0000 - 3523 CA 41.6220 1.2240 21.9950 C.3 220 TYR526220 1.0000 - 3524 HA 41.5179 0.3279 21.3832 H 220 TYR526220 1.0000 - 3525 C 42.8650 1.1090 22.8870 C.2 220 TYR526220 1.0000 - 3526 O 43.5430 2.1090 23.1080 O.2 220 TYR526220 1.0000 - 3527 CB 41.7810 2.3750 21.0120 C.3 220 TYR526220 1.0000 - 3528 HB1 42.7331 2.2504 20.4961 H 220 TYR526220 1.0000 - 3529 HB2 41.7656 3.3071 21.5768 H 220 TYR526220 1.0000 - 3530 CG 40.7040 2.4700 19.9550 C.ar 220 TYR526220 1.0000 - 3531 CD1 40.8130 3.3840 18.9140 C.ar 220 TYR526220 1.0000 - 3532 HD1 41.6843 4.0369 18.8631 H 220 TYR526220 1.0000 - 3533 CD2 39.5760 1.6590 19.9910 C.ar 220 TYR526220 1.0000 - 3534 HD2 39.4657 0.9368 20.8000 H 220 TYR526220 1.0000 - 3535 CE1 39.8350 3.4790 17.9420 C.ar 220 TYR526220 1.0000 - 3536 HE1 39.9383 4.2007 17.1317 H 220 TYR526220 1.0000 - 3537 CE2 38.5920 1.7460 19.0270 C.ar 220 TYR526220 1.0000 - 3538 HE2 37.7152 1.1003 19.0759 H 220 TYR526220 1.0000 - 3539 CZ 38.7290 2.6590 18.0000 C.ar 220 TYR526220 1.0000 - 3540 OH 37.7560 2.7550 17.0340 O.3 220 TYR526220 1.0000 - 3541 HH 37.5804 3.7472 16.8203 H 220 TYR526220 1.0000 - 3542 N 43.0980 -0.0980 23.3560 N.am 221 SER527221 1.0000 - 3543 HN 42.4088 -0.8191 23.0994 H 221 SER527221 1.0000 - 3544 CA 44.1960 -0.5440 24.1850 C.3 221 SER527221 1.0000 - 3545 HA 45.0270 -0.8723 23.5607 H 221 SER527221 1.0000 - 3546 C 43.7490 -1.7100 25.0650 C.2 221 SER527221 1.0000 - 3547 O 44.1050 -1.7320 26.2410 O.2 221 SER527221 1.0000 - 3548 CB 44.7350 0.5540 25.0980 C.3 221 SER527221 1.0000 - 3549 HB1 45.4616 1.1705 24.5688 H 221 SER527221 1.0000 - 3550 HB2 45.2239 0.1213 25.9708 H 221 SER527221 1.0000 - 3551 OG 43.6830 1.3910 25.5460 O.3 221 SER527221 1.0000 - 3552 HG 44.0012 2.3706 25.5506 H 221 SER527221 1.0000 - 3553 N 42.9750 -2.6210 24.4910 N.am 222 MET528222 1.0000 - 3554 HN 42.7378 -2.5118 23.4946 H 222 MET528222 1.0000 - 3555 CA 42.4470 -3.7700 25.2140 C.3 222 MET528222 1.0000 - 3556 HA 43.1504 -4.1240 25.9676 H 222 MET528222 1.0000 - 3557 C 42.1590 -4.9370 24.2730 C.2 222 MET528222 1.0000 - 3558 O 42.5300 -4.8910 23.0940 O.2 222 MET528222 1.0000 - 3559 CB 41.1840 -3.3770 25.9900 C.3 222 MET528222 1.0000 - 3560 HB1 40.5807 -4.2277 26.3070 H 222 MET528222 1.0000 - 3561 HB2 40.4998 -2.7445 25.4243 H 222 MET528222 1.0000 - 3562 CG 41.4650 -2.6040 27.2630 C.3 222 MET528222 1.0000 - 3563 HG1 41.8651 -1.6289 26.9852 H 222 MET528222 1.0000 - 3564 HG2 42.1910 -3.1685 27.8481 H 222 MET528222 1.0000 - 3565 SD 40.0320 -2.3160 28.3180 S.3 222 MET528222 1.0000 - 3566 CE 40.8750 -1.7480 29.8000 C.3 222 MET528222 1.0000 - 3567 HE1 40.1399 -1.5194 30.5717 H 222 MET528222 1.0000 - 3568 HE2 41.5465 -2.5283 30.1583 H 222 MET528222 1.0000 - 3569 HE3 41.4506 -0.8513 29.5702 H 222 MET528222 1.0000 - 3570 N 41.5060 -5.9600 24.8110 N.am 223 LYS529223 1.0000 - 3571 HN 41.2030 -5.8707 25.7914 H 223 LYS529223 1.0000 - 3572 CA 41.1870 -7.1990 24.1160 C.3 223 LYS529223 1.0000 - 3573 HA 41.9728 -7.5014 23.4237 H 223 LYS529223 1.0000 - 3574 C 39.9020 -7.0910 23.2900 C.2 223 LYS529223 1.0000 - 3575 O 39.9010 -7.5550 22.1440 O.2 223 LYS529223 1.0000 - 3576 CB 41.0770 -8.3480 25.1210 C.3 223 LYS529223 1.0000 - 3577 HB1 41.3028 -7.9487 26.1098 H 223 LYS529223 1.0000 - 3578 HB2 41.7981 -9.1130 24.8330 H 223 LYS529223 1.0000 - 3579 CG 39.7260 -9.0280 25.2170 C.3 223 LYS529223 1.0000 - 3580 HG1 39.8196 -10.0696 25.5244 H 223 LYS529223 1.0000 - 3581 HG2 39.2021 -9.0212 24.2612 H 223 LYS529223 1.0000 - 3582 CD 38.8200 -8.3410 26.2300 C.3 223 LYS529223 1.0000 - 3583 HD1 38.6445 -7.2980 25.9663 H 223 LYS529223 1.0000 - 3584 HD2 39.2551 -8.3552 27.2293 H 223 LYS529223 1.0000 - 3585 CE 37.4630 -9.0220 26.3160 C.3 223 LYS529223 1.0000 - 3586 HE1 37.1358 -9.3757 25.3383 H 223 LYS529223 1.0000 - 3587 HE2 36.7013 -8.3390 26.6920 H 223 LYS529223 1.0000 - 3588 NZ 37.5060 -10.2040 27.2350 N.4 223 LYS529223 1.0000 - 3589 HZ1 36.5754 -10.6439 27.2732 H 223 LYS529223 1.0000 - 3590 HZ2 38.1937 -10.8865 26.8854 H 223 LYS529223 1.0000 - 3591 HZ3 37.7785 -9.8956 28.1792 H 223 LYS529223 1.0000 - 3592 N 38.8730 -6.4990 23.8620 N.am 224 CYS530224 1.0000 - 3593 HN 39.0408 -6.1268 24.8076 H 224 CYS530224 1.0000 - 3594 CA 37.5360 -6.3020 23.3370 C.3 224 CYS530224 1.0000 - 3595 HA 36.8585 -7.1209 23.5786 H 224 CYS530224 1.0000 - 3596 C 37.5050 -6.1750 21.8190 C.2 224 CYS530224 1.0000 - 3597 HC 38.4409 -6.0964 21.2658 H 224 CYS530224 1.0000 - 3598 O 36.4280 -6.1600 21.2060 O.2 224 CYS530224 1.0000 - 3599 CB 36.9200 -5.0350 23.9610 C.3 224 CYS530224 1.0000 - 3600 HB1 36.6539 -5.1872 25.0070 H 224 CYS530224 1.0000 - 3601 HB2 36.0120 -4.7284 23.4417 H 224 CYS530224 1.0000 - 3602 SG 38.0650 -3.6310 23.9030 S.3 224 CYS530224 1.0000 - 3603 HG 39.3259 -4.0789 23.9737 H 224 CYS530224 1.0000 - 3604 N 41.2870 -6.9540 12.6280 N.3 225 VAL533225 1.0000 - 3605 HN1 41.9942 -7.0280 11.8828 H 225 VAL533225 1.0000 - 3606 HN2 41.1167 -5.9609 12.8416 H 225 VAL533225 1.0000 - 3607 CA 40.0420 -7.5780 12.1830 C.3 225 VAL533225 1.0000 - 3608 HA 40.2392 -8.5006 11.6370 H 225 VAL533225 1.0000 - 3609 C 39.2600 -6.6460 11.2590 C.2 225 VAL533225 1.0000 - 3610 O 39.7090 -5.5260 10.9960 O.2 225 VAL533225 1.0000 - 3611 CB 39.1680 -7.9790 13.3870 C.3 225 VAL533225 1.0000 - 3612 HB 38.5402 -8.8327 13.1317 H 225 VAL533225 1.0000 - 3613 CG1 40.0440 -8.3580 14.5740 C.3 225 VAL533225 1.0000 - 3614 HG11 39.4128 -8.6390 15.4170 H 225 VAL533225 1.0000 - 3615 HG12 40.6815 -9.1992 14.3018 H 225 VAL533225 1.0000 - 3616 HG13 40.6656 -7.5074 14.8538 H 225 VAL533225 1.0000 - 3617 CG2 38.2160 -6.8520 13.7540 C.3 225 VAL533225 1.0000 - 3618 HG21 37.6069 -7.1532 14.6062 H 225 VAL533225 1.0000 - 3619 HG22 38.7889 -5.9619 14.0141 H 225 VAL533225 1.0000 - 3620 HG23 37.5686 -6.6316 12.9052 H 225 VAL533225 1.0000 - 3621 N 38.1130 -7.1070 10.7750 N.am 226 VAL534226 1.0000 - 3622 HN 37.8175 -8.0611 11.0264 H 226 VAL534226 1.0000 - 3623 CA 37.2540 -6.3140 9.9000 C.3 226 VAL534226 1.0000 - 3624 HA 37.6921 -6.2066 8.9077 H 226 VAL534226 1.0000 - 3625 C 37.0350 -4.9160 10.4610 C.2 226 VAL534226 1.0000 - 3626 O 36.7990 -4.7210 11.6530 O.2 226 VAL534226 1.0000 - 3627 CB 35.8920 -6.9980 9.6850 C.3 226 VAL534226 1.0000 - 3628 HB 35.3391 -7.0974 10.6191 H 226 VAL534226 1.0000 - 3629 CG1 35.0150 -6.2130 8.7270 C.3 226 VAL534226 1.0000 - 3630 HG11 34.0625 -6.7276 8.6009 H 226 VAL534226 1.0000 - 3631 HG12 34.8380 -5.2157 9.1298 H 226 VAL534226 1.0000 - 3632 HG13 35.5137 -6.1310 7.7613 H 226 VAL534226 1.0000 - 3633 CG2 36.0900 -8.4170 9.1660 C.3 226 VAL534226 1.0000 - 3634 HG21 35.1188 -8.8892 9.0183 H 226 VAL534226 1.0000 - 3635 HG22 36.6263 -8.3860 8.2176 H 226 VAL534226 1.0000 - 3636 HG23 36.6667 -8.9922 9.8903 H 226 VAL534226 1.0000 - 3637 N 37.1220 -3.8980 9.6100 N.am 227 PRO535227 1.0000 - 3638 CA 36.7550 -2.5540 10.0630 C.3 227 PRO535227 1.0000 - 3639 HA 37.4442 -2.2284 10.8421 H 227 PRO535227 1.0000 - 3640 C 35.3360 -2.5700 10.6210 C.2 227 PRO535227 1.0000 - 3641 O 34.5200 -3.3780 10.1710 O.2 227 PRO535227 1.0000 - 3642 CB 36.8080 -1.7180 8.7850 C.3 227 PRO535227 1.0000 - 3643 HB1 37.1984 -0.7484 9.0942 H 227 PRO535227 1.0000 - 3644 HB2 35.7789 -1.6766 8.4282 H 227 PRO535227 1.0000 - 3645 CG 37.7220 -2.4600 7.8710 C.3 227 PRO535227 1.0000 - 3646 HG1 38.7265 -2.0892 8.0750 H 227 PRO535227 1.0000 - 3647 HG2 37.3925 -2.2323 6.8572 H 227 PRO535227 1.0000 - 3648 CD 37.5680 -3.9180 8.2110 C.3 227 PRO535227 1.0000 - 3649 HD1 36.8310 -4.4057 7.5729 H 227 PRO535227 1.0000 - 3650 HD2 38.5093 -4.4580 8.1087 H 227 PRO535227 1.0000 - 3651 N 35.0350 -1.7000 11.5760 N.am 228 LEU536228 1.0000 - 3652 HN 35.7708 -1.1066 11.9852 H 228 LEU536228 1.0000 - 3653 CA 33.6630 -1.5870 12.0430 C.3 228 LEU536228 1.0000 - 3654 HA 33.3007 -2.5475 12.4094 H 228 LEU536228 1.0000 - 3655 C 32.7450 -1.1300 10.9130 C.2 228 LEU536228 1.0000 - 3656 O 31.5520 -1.4410 10.8890 O.2 228 LEU536228 1.0000 - 3657 CB 33.5540 -0.5900 13.2080 C.3 228 LEU536228 1.0000 - 3658 HB1 33.9146 0.4039 12.9431 H 228 LEU536228 1.0000 - 3659 HB2 34.1303 -0.9005 14.0795 H 228 LEU536228 1.0000 - 3660 CG 32.1060 -0.4060 13.6940 C.3 228 LEU536228 1.0000 - 3661 HG 31.5012 0.0200 12.8935 H 228 LEU536228 1.0000 - 3662 CD1 31.5250 -1.7550 14.0990 C.3 228 LEU536228 1.0000 - 3663 HD11 30.4993 -1.6210 14.4427 H 228 LEU536228 1.0000 - 3664 HD12 31.5353 -2.4278 13.2415 H 228 LEU536228 1.0000 - 3665 HD13 32.1241 -2.1826 14.9029 H 228 LEU536228 1.0000 - 3666 CD2 32.0220 0.6010 14.8230 C.3 228 LEU536228 1.0000 - 3667 HD21 30.9846 0.7055 15.1409 H 228 LEU536228 1.0000 - 3668 HD22 32.6260 0.2574 15.6628 H 228 LEU536228 1.0000 - 3669 HD23 32.3948 1.5656 14.4786 H 228 LEU536228 1.0000 - 3670 N 33.3020 -0.3720 9.9660 N.am 229 TYR537229 1.0000 - 3671 HN 34.2967 -0.1159 10.0420 H 229 TYR537229 1.0000 - 3672 CA 32.5240 0.1000 8.8240 C.3 229 TYR537229 1.0000 - 3673 HA 31.7061 0.7337 9.1669 H 229 TYR537229 1.0000 - 3674 C 31.9430 -1.0910 8.0590 C.2 229 TYR537229 1.0000 - 3675 O 30.7360 -1.2220 7.8600 O.2 229 TYR537229 1.0000 - 3676 CB 33.3930 0.9610 7.9070 C.3 229 TYR537229 1.0000 - 3677 HB1 34.1394 0.3123 7.4487 H 229 TYR537229 1.0000 - 3678 HB2 33.8649 1.7295 8.5192 H 229 TYR537229 1.0000 - 3679 CG 32.6750 1.6710 6.7830 C.ar 229 TYR537229 1.0000 - 3680 CD1 32.3770 1.0310 5.5880 C.ar 229 TYR537229 1.0000 - 3681 HD1 32.6723 -0.0114 5.4687 H 229 TYR537229 1.0000 - 3682 CD2 32.2880 3.0010 6.9020 C.ar 229 TYR537229 1.0000 - 3683 HD2 32.5033 3.5464 7.8209 H 229 TYR537229 1.0000 - 3684 CE1 31.7260 1.6520 4.5470 C.ar 229 TYR537229 1.0000 - 3685 HE1 31.5107 1.1112 3.6254 H 229 TYR537229 1.0000 - 3686 CE2 31.6320 3.6380 5.8640 C.ar 229 TYR537229 1.0000 - 3687 HE2 31.3336 4.6804 5.9751 H 229 TYR537229 1.0000 - 3688 CZ 31.3510 2.9710 4.6910 C.ar 229 TYR537229 1.0000 - 3689 OH 30.7010 3.5950 3.6530 O.3 229 TYR537229 1.0000 - 3690 HH 30.9792 4.5862 3.6193 H 229 TYR537229 1.0000 - 3691 N 32.8680 -1.9410 7.6230 N.am 230 ASP538230 1.0000 - 3692 HN 33.8526 -1.7543 7.8609 H 230 ASP538230 1.0000 - 3693 CA 32.5630 -3.1220 6.8270 C.3 230 ASP538230 1.0000 - 3694 HA 32.1713 -2.8368 5.8506 H 230 ASP538230 1.0000 - 3695 C 31.5250 -3.9830 7.5230 C.2 230 ASP538230 1.0000 - 3696 O 30.6140 -4.5140 6.8960 O.2 230 ASP538230 1.0000 - 3697 CB 33.8480 -3.9110 6.5600 C.3 230 ASP538230 1.0000 - 3698 HB1 33.7032 -4.6741 5.7953 H 230 ASP538230 1.0000 - 3699 HB2 34.2042 -4.4200 7.4556 H 230 ASP538230 1.0000 - 3700 CG 34.9750 -3.0100 6.0820 C.2 230 ASP538230 1.0000 - 3701 OD1 34.7520 -1.7890 5.9330 O.co2 230 ASP538230 1.0000 - 3702 OD2 36.0940 -3.5160 5.8470 O.co2 230 ASP538230 1.0000 - 3703 N 31.6620 -4.1160 8.8400 N.am 231 LEU539231 1.0000 - 3704 HN 32.4179 -3.6233 9.3367 H 231 LEU539231 1.0000 - 3705 CA 30.7260 -4.9710 9.5770 C.3 231 LEU539231 1.0000 - 3706 HA 30.5868 -5.9310 9.0800 H 231 LEU539231 1.0000 - 3707 C 29.3550 -4.3190 9.7010 C.2 231 LEU539231 1.0000 - 3708 O 28.3270 -4.9990 9.6990 O.2 231 LEU539231 1.0000 - 3709 CB 31.3050 -5.3030 10.9520 C.3 231 LEU539231 1.0000 - 3710 HB1 31.6428 -4.3737 11.4106 H 231 LEU539231 1.0000 - 3711 HB2 32.1389 -5.9907 10.8113 H 231 LEU539231 1.0000 - 3712 CG 30.3280 -5.9630 11.9240 C.3 231 LEU539231 1.0000 - 3713 HG 29.3086 -5.6160 11.7549 H 231 LEU539231 1.0000 - 3714 CD1 30.3330 -7.4740 11.7670 C.3 231 LEU539231 1.0000 - 3715 HD11 29.6282 -7.9154 12.4717 H 231 LEU539231 1.0000 - 3716 HD12 30.0407 -7.7351 10.7499 H 231 LEU539231 1.0000 - 3717 HD13 31.3337 -7.8572 11.9666 H 231 LEU539231 1.0000 - 3718 CD2 30.6600 -5.5530 13.3540 C.3 231 LEU539231 1.0000 - 3719 HD21 29.9591 -6.0276 14.0406 H 231 LEU539231 1.0000 - 3720 HD22 31.6750 -5.8679 13.5965 H 231 LEU539231 1.0000 - 3721 HD23 30.5838 -4.4698 13.4490 H 231 LEU539231 1.0000 - 3722 N 29.3470 -2.9930 9.7950 N.am 232 LEU540232 1.0000 - 3723 HN 30.2466 -2.4927 9.8317 H 232 LEU540232 1.0000 - 3724 CA 28.1110 -2.2210 9.8480 C.3 232 LEU540232 1.0000 - 3725 HA 27.4619 -2.6259 10.6245 H 232 LEU540232 1.0000 - 3726 C 27.4030 -2.3020 8.5030 C.2 232 LEU540232 1.0000 - 3727 O 26.1940 -2.4850 8.4370 O.2 232 LEU540232 1.0000 - 3728 CB 28.4220 -0.7710 10.2070 C.3 232 LEU540232 1.0000 - 3729 HB1 27.5372 -0.1737 9.9868 H 232 LEU540232 1.0000 - 3730 HB2 29.2699 -0.4501 9.6019 H 232 LEU540232 1.0000 - 3731 CG 28.7870 -0.5120 11.6640 C.3 232 LEU540232 1.0000 - 3732 HG 29.5123 -1.2317 12.0435 H 232 LEU540232 1.0000 - 3733 CD1 29.3990 0.8680 11.8710 C.3 232 LEU540232 1.0000 - 3734 HD11 29.6416 1.0041 12.9249 H 232 LEU540232 1.0000 - 3735 HD12 30.3075 0.9562 11.2752 H 232 LEU540232 1.0000 - 3736 HD13 28.6863 1.6323 11.5612 H 232 LEU540232 1.0000 - 3737 CD2 27.5450 -0.6770 12.5310 C.3 232 LEU540232 1.0000 - 3738 HD21 27.8022 -0.4925 13.5740 H 232 LEU540232 1.0000 - 3739 HD22 26.7827 0.0347 12.2139 H 232 LEU540232 1.0000 - 3740 HD23 27.1602 -1.6914 12.4262 H 232 LEU540232 1.0000 - 3741 N 28.2080 -2.1750 7.4570 N.am 233 LEU541233 1.0000 - 3742 HN 29.2038 -1.9765 7.6298 H 233 LEU541233 1.0000 - 3743 CA 27.7600 -2.3010 6.0770 C.3 233 LEU541233 1.0000 - 3744 HA 27.0688 -1.5033 5.8048 H 233 LEU541233 1.0000 - 3745 C 27.0410 -3.6220 5.8390 C.2 233 LEU541233 1.0000 - 3746 O 25.8860 -3.6580 5.4080 O.2 233 LEU541233 1.0000 - 3747 CB 28.9540 -2.1930 5.1320 C.3 233 LEU541233 1.0000 - 3748 HB1 29.5387 -3.1074 5.2331 H 233 LEU541233 1.0000 - 3749 HB2 29.5329 -1.3189 5.4302 H 233 LEU541233 1.0000 - 3750 CG 28.6480 -2.0300 3.6440 C.3 233 LEU541233 1.0000 - 3751 HG 27.8591 -2.7105 3.3235 H 233 LEU541233 1.0000 - 3752 CD1 28.1900 -0.6170 3.3240 C.3 233 LEU541233 1.0000 - 3753 HD11 27.9806 -0.5351 2.2574 H 233 LEU541233 1.0000 - 3754 HD12 27.2861 -0.3906 3.8896 H 233 LEU541233 1.0000 - 3755 HD13 28.9742 0.0898 3.5951 H 233 LEU541233 1.0000 - 3756 CD2 29.8820 -2.3910 2.8240 C.3 233 LEU541233 1.0000 - 3757 HD21 29.6609 -2.2739 1.7631 H 233 LEU541233 1.0000 - 3758 HD22 30.7062 -1.7324 3.0977 H 233 LEU541233 1.0000 - 3759 HD23 30.1621 -3.4252 3.0242 H 233 LEU541233 1.0000 - 3760 N 27.7310 -4.7230 6.1320 N.am 234 GLU542234 1.0000 - 3761 HN 28.7092 -4.6475 6.4456 H 234 GLU542234 1.0000 - 3762 CA 27.1050 -6.0370 6.0100 C.3 234 GLU542234 1.0000 - 3763 HA 26.9012 -6.2900 4.9695 H 234 GLU542234 1.0000 - 3764 C 25.7780 -6.0990 6.7580 C.2 234 GLU542234 1.0000 - 3765 O 24.7970 -6.6120 6.2120 O.2 234 GLU542234 1.0000 - 3766 CB 28.0370 -7.1370 6.5270 C.3 234 GLU542234 1.0000 - 3767 HB1 28.7474 -6.7604 7.2629 H 234 GLU542234 1.0000 - 3768 HB2 28.6240 -7.5871 5.7264 H 234 GLU542234 1.0000 - 3769 CG 27.2680 -8.2730 7.2000 C.3 234 GLU542234 1.0000 - 3770 HG1 26.4452 -7.8718 7.7917 H 234 GLU542234 1.0000 - 3771 HG2 27.9293 -8.8375 7.8574 H 234 GLU542234 1.0000 - 3772 CD 26.7020 -9.2140 6.1540 C.2 234 GLU542234 1.0000 - 3773 OE1 27.1010 -9.0640 4.9780 O.co2 234 GLU542234 1.0000 - 3774 OE2 25.8790 -10.0820 6.5100 O.co2 234 GLU542234 1.0000 - 3775 N 25.7340 -5.5680 7.9840 N.am 235 MET543235 1.0000 - 3776 HN 26.5757 -5.1278 8.3824 H 235 MET543235 1.0000 - 3777 CA 24.5000 -5.6090 8.7600 C.3 235 MET543235 1.0000 - 3778 HA 24.0816 -6.6106 8.8597 H 235 MET543235 1.0000 - 3779 C 23.3780 -4.7670 8.1640 C.2 235 MET543235 1.0000 - 3780 O 22.2230 -5.1960 8.2080 O.2 235 MET543235 1.0000 - 3781 CB 24.7100 -5.1200 10.1960 C.3 235 MET543235 1.0000 - 3782 HB1 23.7621 -4.7308 10.5678 H 235 MET543235 1.0000 - 3783 HB2 25.4677 -4.3365 10.1841 H 235 MET543235 1.0000 - 3784 CG 25.1750 -6.1970 11.1560 C.3 235 MET543235 1.0000 - 3785 HG1 26.1015 -6.6747 10.8374 H 235 MET543235 1.0000 - 3786 HG2 24.4478 -7.0005 11.2729 H 235 MET543235 1.0000 - 3787 SD 25.4870 -5.5660 12.8130 S.3 235 MET543235 1.0000 - 3788 CE 27.2310 -5.1980 12.7270 C.3 235 MET543235 1.0000 - 3789 HE1 27.5661 -4.7983 13.6841 H 235 MET543235 1.0000 - 3790 HE2 27.7844 -6.1094 12.5006 H 235 MET543235 1.0000 - 3791 HE3 27.4092 -4.4613 11.9437 H 235 MET543235 1.0000 - 3792 N 23.7120 -3.5920 7.6340 N.am 236 LEU544236 1.0000 - 3793 HN 24.7052 -3.3246 7.5795 H 236 LEU544236 1.0000 - 3794 CA 22.6910 -2.6750 7.1280 C.3 236 LEU544236 1.0000 - 3795 HA 21.7690 -2.7063 7.7085 H 236 LEU544236 1.0000 - 3796 C 22.2880 -2.9740 5.6870 C.2 236 LEU544236 1.0000 - 3797 O 21.1050 -2.9780 5.3340 O.2 236 LEU544236 1.0000 - 3798 CB 23.1930 -1.2350 7.2640 C.3 236 LEU544236 1.0000 - 3799 HB1 22.6502 -0.6283 6.5392 H 236 LEU544236 1.0000 - 3800 HB2 24.2629 -1.2392 7.0558 H 236 LEU544236 1.0000 - 3801 CG 23.0160 -0.5540 8.6220 C.3 236 LEU544236 1.0000 - 3802 HG 23.2596 -1.2504 9.4244 H 236 LEU544236 1.0000 - 3803 CD1 23.9350 0.6550 8.7240 C.3 236 LEU544236 1.0000 - 3804 HD11 23.8013 1.1328 9.6945 H 236 LEU544236 1.0000 - 3805 HD12 24.9713 0.3344 8.6171 H 236 LEU544236 1.0000 - 3806 HD13 23.6915 1.3649 7.9335 H 236 LEU544236 1.0000 - 3807 CD2 21.5770 -0.1310 8.8400 C.3 236 LEU544236 1.0000 - 3808 HD21 21.4827 0.3500 9.8136 H 236 LEU544236 1.0000 - 3809 HD22 21.2814 0.5696 8.0590 H 236 LEU544236 1.0000 - 3810 HD23 20.9306 -1.0079 8.8044 H 236 LEU544236 1.0000 - 3811 N 23.2630 -3.2310 4.8260 N.am 237 ASP545237 1.0000 - 3812 HN 24.2382 -3.1884 5.1548 H 237 ASP545237 1.0000 - 3813 CA 23.0080 -3.5710 3.4340 C.3 237 ASP545237 1.0000 - 3814 HA 22.3363 -2.8437 2.9779 H 237 ASP545237 1.0000 - 3815 C 22.3660 -4.9470 3.3270 C.2 237 ASP545237 1.0000 - 3816 O 22.9720 -5.9100 2.8520 O.2 237 ASP545237 1.0000 - 3817 CB 24.3090 -3.5460 2.6260 C.3 237 ASP545237 1.0000 - 3818 HB1 25.0397 -4.2709 2.9848 H 237 ASP545237 1.0000 - 3819 HB2 24.8042 -2.5755 2.6582 H 237 ASP545237 1.0000 - 3820 CG 24.0900 -3.8600 1.1540 C.2 237 ASP545237 1.0000 - 3821 OD1 22.9310 -3.7040 0.7100 O.co2 237 ASP545237 1.0000 - 3822 OD2 25.0690 -4.2500 0.4750 O.co2 237 ASP545237 1.0000 - 3823 N 21.1170 -5.0540 3.7740 N.am 238 ALA546238 1.0000 - 3824 HN 20.6191 -4.2406 4.1631 H 238 ALA546238 1.0000 - 3825 CA 20.4760 -6.3650 3.6940 C.3 238 ALA546238 1.0000 - 3826 HA 21.2040 -7.1744 3.6398 H 238 ALA546238 1.0000 - 3827 C 19.5840 -6.4930 2.4630 C.2 238 ALA546238 1.0000 - 3828 O 19.1000 -5.5470 1.8440 O.2 238 ALA546238 1.0000 - 3829 CB 19.7010 -6.6260 4.9750 C.3 238 ALA546238 1.0000 - 3830 HB1 19.2219 -7.6034 4.9177 H 238 ALA546238 1.0000 - 3831 HB2 20.3842 -6.6060 5.8241 H 238 ALA546238 1.0000 - 3832 HB3 18.9402 -5.8560 5.1033 H 238 ALA546238 1.0000 - 3833 N 19.3560 -7.7460 2.0730 N.am 239 HIS547239 1.0000 - 3834 HN 19.8245 -8.5225 2.5612 H 239 HIS547239 1.0000 - 3835 CA 18.4520 -8.0350 0.9640 C.3 239 HIS547239 1.0000 - 3836 HA 18.6262 -7.3090 0.1698 H 239 HIS547239 1.0000 - 3837 C 17.0190 -7.9330 1.4600 C.2 239 HIS547239 1.0000 - 3838 O 16.7740 -7.6830 2.6450 O.2 239 HIS547239 1.0000 - 3839 CB 18.7630 -9.4110 0.3950 C.3 239 HIS547239 1.0000 - 3840 HB1 19.7586 -9.3724 -0.0471 H 239 HIS547239 1.0000 - 3841 HB2 18.0088 -9.6392 -0.3581 H 239 HIS547239 1.0000 - 3842 CG 18.7620 -10.5430 1.3720 C.ar 239 HIS547239 1.0000 - 3843 ND1 19.8930 -11.2900 1.6290 N.ar 239 HIS547239 1.0000 - 3844 CD2 17.7880 -11.0640 2.1560 C.ar 239 HIS547239 1.0000 - 3845 HD2 16.7552 -10.7214 2.2192 H 239 HIS547239 1.0000 - 3846 CE1 19.6220 -12.2240 2.5230 C.ar 239 HIS547239 1.0000 - 3847 HE1 20.3233 -12.9603 2.9155 H 239 HIS547239 1.0000 - 3848 NE2 18.3470 -12.1060 2.8570 N.ar 239 HIS547239 1.0000 - 3849 HE2 17.8513 -12.7014 3.5357 H 239 HIS547239 1.0000 - 3850 N 16.0210 -8.1160 0.5990 N.am 240 ARG548240 1.0000 - 3851 HN 16.2057 -8.3152 -0.3945 H 240 ARG548240 1.0000 - 3852 CA 14.6510 -8.0250 1.1100 C.3 240 ARG548240 1.0000 - 3853 HA 14.6754 -7.7592 2.1668 H 240 ARG548240 1.0000 - 3854 C 13.9560 -9.3710 0.9390 C.2 240 ARG548240 1.0000 - 3855 O 12.7360 -9.4570 1.0270 O.2 240 ARG548240 1.0000 - 3856 CB 13.8830 -6.9200 0.3920 C.3 240 ARG548240 1.0000 - 3857 HB1 13.1931 -6.4644 1.1023 H 240 ARG548240 1.0000 - 3858 HB2 13.3375 -7.3660 -0.4396 H 240 ARG548240 1.0000 - 3859 CG 14.7640 -5.8160 -0.1710 C.3 240 ARG548240 1.0000 - 3860 HG1 14.8538 -5.8772 -1.2556 H 240 ARG548240 1.0000 - 3861 HG2 15.7763 -5.8551 0.2313 H 240 ARG548240 1.0000 - 3862 CD 14.2200 -4.4360 0.1460 C.3 240 ARG548240 1.0000 - 3863 HD1 14.7367 -3.9793 0.9901 H 240 ARG548240 1.0000 - 3864 HD2 13.1605 -4.4652 0.4003 H 240 ARG548240 1.0000 - 3865 NE 14.3610 -3.5230 -0.9830 N.pl3 240 ARG548240 1.0000 - 3866 HE 15.0295 -3.7808 -1.7230 H 240 ARG548240 1.0000 - 3867 CZ 13.6930 -2.3850 -1.1290 C.cat 240 ARG548240 1.0000 - 3868 NH1 12.8150 -2.0050 -0.2070 N.pl3 240 ARG548240 1.0000 - 3869 HH11 12.2975 -1.1218 -0.3217 H 240 ARG548240 1.0000 - 3870 HH12 12.6518 -2.5936 0.6223 H 240 ARG548240 1.0000 - 3871 NH2 13.8990 -1.6270 -2.2000 N.pl3 240 ARG548240 1.0000 - 3872 HH21 13.3808 -0.7441 -2.3134 H 240 ARG548240 1.0000 - 3873 HH22 14.5770 -1.9220 -2.9171 H 240 ARG548240 1.0000 - 3874 N 14.7890 -10.3760 0.6820 N.am 241 LEU549241 1.0000 - 3875 HN 15.8033 -10.2019 0.7231 H 241 LEU549241 1.0000 - 3876 CA 14.3210 -11.7120 0.3450 C.3 241 LEU549241 1.0000 - 3877 HA 13.6922 -11.6803 -0.5448 H 241 LEU549241 1.0000 - 3878 C 13.5070 -12.2940 1.4940 C.2 241 LEU549241 1.0000 - 3879 O 12.5540 -13.0480 1.2870 O.2 241 LEU549241 1.0000 - 3880 CB 15.5160 -12.5930 -0.0250 C.3 241 LEU549241 1.0000 - 3881 HB1 15.1499 -13.4126 -0.6433 H 241 LEU549241 1.0000 - 3882 HB2 15.9555 -12.9679 0.8994 H 241 LEU549241 1.0000 - 3883 CG 16.6400 -11.8990 -0.8120 C.3 241 LEU549241 1.0000 - 3884 HG 16.9319 -10.9721 -0.3184 H 241 LEU549241 1.0000 - 3885 CD1 17.8600 -12.8050 -0.9030 C.3 241 LEU549241 1.0000 - 3886 HD11 18.6472 -12.3001 -1.4629 H 241 LEU549241 1.0000 - 3887 HD12 18.2185 -13.0345 0.1005 H 241 LEU549241 1.0000 - 3888 HD13 17.5891 -13.7301 -1.4118 H 241 LEU549241 1.0000 - 3889 CD2 16.1780 -11.4780 -2.1920 C.3 241 LEU549241 1.0000 - 3890 HD21 16.9993 -10.9913 -2.7179 H 241 LEU549241 1.0000 - 3891 HD22 15.8583 -12.3565 -2.7524 H 241 LEU549241 1.0000 - 3892 HD23 15.3435 -10.7829 -2.1000 H 241 LEU549241 1.0000 - 3893 N 13.8830 -11.9280 2.7170 N.am 242 HIS550242 1.0000 - 3894 HN 14.6812 -11.2865 2.8276 H 242 HIS550242 1.0000 - 3895 CA 13.1900 -12.4150 3.9040 C.3 242 HIS550242 1.0000 - 3896 HA 12.8833 -13.4566 3.8090 H 242 HIS550242 1.0000 - 3897 C 11.9190 -11.6180 4.2070 C.2 242 HIS550242 1.0000 - 3898 O 11.6200 -11.4110 5.3920 O.2 242 HIS550242 1.0000 - 3899 CB 14.1050 -12.3540 5.1300 C.3 242 HIS550242 1.0000 - 3900 HB1 13.5029 -12.5753 6.0113 H 242 HIS550242 1.0000 - 3901 HB2 14.5243 -11.3496 5.1880 H 242 HIS550242 1.0000 - 3902 CG 15.2510 -13.3130 5.1240 C.ar 242 HIS550242 1.0000 - 3903 ND1 16.0780 -13.4650 6.2200 N.ar 242 HIS550242 1.0000 - 3904 CD2 15.7190 -14.1680 4.1880 C.ar 242 HIS550242 1.0000 - 3905 HD2 15.3080 -14.3200 3.1900 H 242 HIS550242 1.0000 - 3906 CE1 17.0040 -14.3660 5.9550 C.ar 242 HIS550242 1.0000 - 3907 HE1 17.7943 -14.6882 6.6331 H 242 HIS550242 1.0000 - 3908 NE2 16.8090 -14.8110 4.7260 N.ar 242 HIS550242 1.0000 - 3909 HE2 17.3802 -15.5231 4.2490 H 242 HIS550242 1.0000 - 3910 N 11.1920 -11.1830 3.1830 N.am 243 ALA551243 1.0000 - 3911 HN 11.4929 -11.4001 2.2222 H 243 ALA551243 1.0000 - 3912 CA 9.9730 -10.4020 3.3930 C.3 243 ALA551243 1.0000 - 3913 HA 9.9732 -9.9051 4.3632 H 243 ALA551243 1.0000 - 3914 C 8.7260 -11.2750 3.3380 C.2 243 ALA551243 1.0000 - 3915 HC 8.3710 -11.6215 2.3675 H 243 ALA551243 1.0000 - 3916 O 8.1040 -11.6040 4.3480 O.2 243 ALA551243 1.0000 - 3917 CB 9.8870 -9.2820 2.3660 C.3 243 ALA551243 1.0000 - 3918 HB1 8.9761 -8.7064 2.5307 H 243 ALA551243 1.0000 - 3919 HB2 10.7529 -8.6278 2.4677 H 243 ALA551243 1.0000 - 3920 HB3 9.8703 -9.7085 1.3630 H 243 ALA551243 1.0000 -@<TRIPOS>BOND - 1 1 4 1 - 2 1 2 1 - 3 1 3 1 - 4 4 6 1 - 5 4 8 1 - 6 4 5 1 - 7 6 7 2 - 8 8 9 1 - 9 8 10 1 - 10 8 11 1 - 11 12 14 1 - 12 12 13 1 - 13 14 16 1 - 14 14 18 1 - 15 14 15 1 - 16 16 17 2 - 17 18 21 1 - 18 18 19 1 - 19 18 20 1 - 20 21 23 1 - 21 21 27 1 - 22 21 22 1 - 23 23 24 1 - 24 23 25 1 - 25 23 26 1 - 26 27 28 1 - 27 27 29 1 - 28 27 30 1 - 29 31 33 1 - 30 31 32 1 - 31 33 35 1 - 32 33 37 1 - 33 33 34 1 - 34 35 36 2 - 35 37 40 1 - 36 37 38 1 - 37 37 39 1 - 38 40 41 1 - 39 42 44 1 - 40 42 43 1 - 41 44 46 1 - 42 44 48 1 - 43 44 45 1 - 44 46 47 2 - 45 48 51 1 - 46 48 49 1 - 47 48 50 1 - 48 51 53 1 - 49 51 57 1 - 50 51 52 1 - 51 53 54 1 - 52 53 55 1 - 53 53 56 1 - 54 57 58 1 - 55 57 59 1 - 56 57 60 1 - 57 61 63 1 - 58 61 62 1 - 59 63 65 1 - 60 63 67 1 - 61 63 64 1 - 62 65 66 2 - 63 67 71 1 - 64 67 69 1 - 65 67 68 1 - 66 69 70 1 - 67 71 72 1 - 68 71 73 1 - 69 71 74 1 - 70 75 77 1 - 71 75 76 1 - 72 77 79 1 - 73 77 81 1 - 74 77 78 1 - 75 79 80 2 - 76 81 82 1 - 77 81 83 1 - 78 81 84 1 - 79 85 87 1 - 80 85 86 1 - 81 87 89 1 - 82 87 91 1 - 83 87 88 1 - 84 89 90 2 - 85 91 94 1 - 86 91 92 1 - 87 91 93 1 - 88 94 95 ar - 89 94 96 ar - 90 97 99 1 - 91 97 98 1 - 92 99 101 1 - 93 99 103 1 - 94 99 100 1 - 95 101 102 2 - 96 103 106 1 - 97 103 104 1 - 98 103 105 1 - 99 106 109 1 - 100 106 107 1 - 101 106 108 1 - 102 109 110 2 - 103 109 111 am - 104 111 112 1 - 105 111 113 1 - 106 114 116 1 - 107 114 115 1 - 108 116 118 1 - 109 116 120 1 - 110 116 117 1 - 111 118 119 2 - 112 120 123 1 - 113 120 121 1 - 114 120 122 1 - 115 123 126 1 - 116 123 124 1 - 117 123 125 1 - 118 126 127 1 - 119 127 128 1 - 120 127 129 1 - 121 127 130 1 - 122 131 133 1 - 123 131 132 1 - 124 133 135 1 - 125 133 137 1 - 126 133 134 1 - 127 135 136 2 - 128 137 139 1 - 129 137 143 1 - 130 137 138 1 - 131 139 140 1 - 132 139 141 1 - 133 139 142 1 - 134 143 144 1 - 135 143 145 1 - 136 143 146 1 - 137 147 149 1 - 138 147 148 1 - 139 149 151 1 - 140 149 153 1 - 141 149 150 1 - 142 151 152 2 - 143 153 156 1 - 144 153 154 1 - 145 153 155 1 - 146 156 157 1 - 147 158 160 1 - 148 158 159 1 - 149 160 162 1 - 150 160 164 1 - 151 160 161 1 - 152 162 163 2 - 153 164 165 1 - 154 164 166 1 - 155 164 167 1 - 156 168 170 1 - 157 168 169 1 - 158 170 172 1 - 159 170 174 1 - 160 170 171 1 - 161 172 173 2 - 162 174 177 1 - 163 174 175 1 - 164 174 176 1 - 165 177 179 1 - 166 177 183 1 - 167 177 178 1 - 168 179 180 1 - 169 179 181 1 - 170 179 182 1 - 171 183 184 1 - 172 183 185 1 - 173 183 186 1 - 174 187 189 1 - 175 187 188 1 - 176 189 191 1 - 177 189 193 1 - 178 189 190 1 - 179 191 192 2 - 180 193 196 1 - 181 193 194 1 - 182 193 195 1 - 183 196 198 1 - 184 196 202 1 - 185 196 197 1 - 186 198 199 1 - 187 198 200 1 - 188 198 201 1 - 189 202 203 1 - 190 202 204 1 - 191 202 205 1 - 192 206 208 1 - 193 206 207 1 - 194 208 210 1 - 195 208 212 1 - 196 208 209 1 - 197 210 211 2 - 198 212 215 1 - 199 212 213 1 - 200 212 214 1 - 201 215 216 ar - 202 215 217 ar - 203 218 220 1 - 204 218 219 1 - 205 220 222 1 - 206 220 224 1 - 207 220 221 1 - 208 222 223 2 - 209 224 225 1 - 210 224 226 1 - 211 224 227 1 - 212 228 230 1 - 213 228 229 1 - 214 230 232 1 - 215 230 234 1 - 216 230 231 1 - 217 232 233 2 - 218 234 237 1 - 219 234 235 1 - 220 234 236 1 - 221 237 240 1 - 222 237 238 1 - 223 237 239 1 - 224 240 241 ar - 225 240 242 ar - 226 243 244 1 - 227 243 254 1 - 228 244 246 1 - 229 244 248 1 - 230 244 245 1 - 231 246 247 2 - 232 248 251 1 - 233 248 249 1 - 234 248 250 1 - 235 251 254 1 - 236 251 252 1 - 237 251 253 1 - 238 254 255 1 - 239 254 256 1 - 240 257 258 1 - 241 257 268 1 - 242 258 260 1 - 243 258 262 1 - 244 258 259 1 - 245 260 261 2 - 246 262 265 1 - 247 262 263 1 - 248 262 264 1 - 249 265 268 1 - 250 265 266 1 - 251 265 267 1 - 252 268 269 1 - 253 268 270 1 - 254 271 273 1 - 255 271 272 1 - 256 273 275 1 - 257 273 277 1 - 258 273 274 1 - 259 275 276 2 - 260 277 282 1 - 261 277 279 1 - 262 277 278 1 - 263 279 286 1 - 264 279 280 1 - 265 279 281 1 - 266 282 283 1 - 267 282 284 1 - 268 282 285 1 - 269 286 287 1 - 270 286 288 1 - 271 286 289 1 - 272 290 292 1 - 273 290 291 1 - 274 292 294 1 - 275 292 296 1 - 276 292 293 1 - 277 294 295 2 - 278 296 299 1 - 279 296 297 1 - 280 296 298 1 - 281 299 301 1 - 282 299 305 1 - 283 299 300 1 - 284 301 302 1 - 285 301 303 1 - 286 301 304 1 - 287 305 306 1 - 288 305 307 1 - 289 305 308 1 - 290 309 311 1 - 291 309 310 1 - 292 311 313 1 - 293 311 315 1 - 294 311 312 1 - 295 313 314 2 - 296 315 318 1 - 297 315 316 1 - 298 315 317 1 - 299 318 319 ar - 300 318 321 ar - 301 319 323 ar - 302 319 320 1 - 303 321 325 ar - 304 321 322 1 - 305 323 327 ar - 306 323 324 1 - 307 325 327 ar - 308 325 326 1 - 309 327 328 1 - 310 328 329 1 - 311 330 332 1 - 312 330 331 1 - 313 332 334 1 - 314 332 336 1 - 315 332 333 1 - 316 334 335 2 - 317 336 339 1 - 318 336 337 1 - 319 336 338 1 - 320 339 340 1 - 321 341 343 1 - 322 341 342 1 - 323 343 345 1 - 324 343 347 1 - 325 343 344 1 - 326 345 346 2 - 327 347 350 1 - 328 347 348 1 - 329 347 349 1 - 330 350 353 1 - 331 350 351 1 - 332 350 352 1 - 333 353 354 ar - 334 353 355 ar - 335 356 358 1 - 336 356 357 1 - 337 358 360 1 - 338 358 362 1 - 339 358 359 1 - 340 360 361 2 - 341 362 365 1 - 342 362 363 1 - 343 362 364 1 - 344 365 366 ar - 345 365 368 ar - 346 366 370 ar - 347 366 367 1 - 348 368 372 ar - 349 368 369 1 - 350 370 374 ar - 351 370 371 1 - 352 372 374 ar - 353 372 373 1 - 354 374 375 1 - 355 375 376 1 - 356 377 379 1 - 357 377 378 1 - 358 379 381 1 - 359 379 383 1 - 360 379 380 1 - 361 381 382 2 - 362 383 386 1 - 363 383 384 1 - 364 383 385 1 - 365 386 387 ar - 366 386 388 ar - 367 389 390 1 - 368 389 400 1 - 369 390 392 1 - 370 390 394 1 - 371 390 391 1 - 372 392 393 2 - 373 394 397 1 - 374 394 395 1 - 375 394 396 1 - 376 397 400 1 - 377 397 398 1 - 378 397 399 1 - 379 400 401 1 - 380 400 402 1 - 381 403 405 1 - 382 403 404 1 - 383 405 407 1 - 384 405 409 1 - 385 405 406 1 - 386 407 408 2 - 387 409 413 1 - 388 409 411 1 - 389 409 410 1 - 390 411 412 1 - 391 413 414 1 - 392 413 415 1 - 393 413 416 1 - 394 417 419 1 - 395 417 418 1 - 396 419 421 1 - 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--- a/test-data/rdock/1sj0_rdock.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,53 +0,0 @@ -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 -
--- a/test-data/rdock/done Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,1 +0,0 @@ -DONE
--- a/test-data/rdock/sorted.sd Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,25917 +0,0 @@ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 3.3692 -2.0866 -2.0612 O 0 0 0 0 0 0 - 3.5175 -3.0354 -2.1717 H 0 0 0 0 0 0 - 3.0585 -1.8094 -0.6942 C 0 0 0 0 0 0 - 2.6180 -0.3648 -0.4618 C 0 0 0 0 0 0 - 1.3178 -0.1421 -0.9999 O 0 0 0 0 0 0 - 2.4588 0.0226 0.9997 C 0 0 0 0 0 0 - 3.7710 0.1240 1.5575 O 0 0 0 0 0 0 - 1.6983 1.3229 0.8189 C 0 0 0 0 0 0 - 2.5174 2.3547 0.2588 O 0 0 0 0 0 0 - 2.7376 2.1308 -0.6560 H 0 0 0 0 0 0 - 0.6643 0.8520 -0.2106 C 0 0 0 0 0 0 - 3.8484 0.1578 2.9540 C 0 0 0 0 0 0 - 3.1968 1.4497 3.4658 C 0 0 0 0 0 0 - 3.7945 2.6276 2.7836 N 0 3 0 0 0 0 - 4.7786 2.6783 3.0003 H 0 0 0 0 0 0 - 3.6744 2.5356 1.7856 H 0 0 0 0 0 0 - 3.3359 3.4687 3.1015 H 0 0 0 0 0 0 - 3.3192 1.5556 4.9894 C 0 0 0 0 0 0 - 2.4724 0.5938 5.6046 O 0 0 0 0 0 0 - 1.5805 0.6685 5.2386 H 0 0 0 0 0 0 - 4.7648 1.3336 5.4448 C 0 0 0 0 0 0 - 5.5864 2.4160 5.0257 O 0 0 0 0 0 0 - 6.4720 2.3125 5.4006 H 0 0 0 0 0 0 - 5.2910 0.0248 4.8627 C 0 0 0 0 0 0 - 5.1855 0.0554 3.4260 O 0 0 0 0 0 0 - 6.7411 -0.2498 5.2203 C 0 0 0 0 0 0 - 7.2456 -1.4819 4.5744 N 0 3 0 0 0 0 - 7.0495 -1.4476 3.5854 H 0 0 0 0 0 0 - 8.2419 -1.5523 4.7168 H 0 0 0 0 0 0 - 6.7895 -2.2849 4.9807 H 0 0 0 0 0 0 - -4.0864 -3.3341 4.2240 C 0 0 0 0 0 0 - -1.5530 -2.2764 1.7359 C 0 0 0 0 0 0 - -0.7884 -3.5806 1.5222 C 0 0 0 0 0 0 - -0.0346 -3.5304 0.2467 N 0 3 0 0 0 0 - 0.6675 -2.8070 0.2987 H 0 0 0 0 0 0 - 0.4112 -4.4204 0.0844 H 0 0 0 0 0 0 - -0.6697 -3.3291 -0.5117 H 0 0 0 0 0 0 - -1.7553 -4.7566 1.4906 C 0 0 0 0 0 0 - -1.0268 -5.9687 1.3695 O 0 0 0 0 0 0 - -0.6852 -6.0511 0.4683 H 0 0 0 0 0 0 - -2.5867 -4.7691 2.7714 C 0 0 0 0 0 0 - -3.5396 -5.8230 2.7194 O 0 0 0 0 0 0 - -4.1060 -5.7843 3.5022 H 0 0 0 0 0 0 - -4.5070 -1.9420 4.5034 N 0 3 0 0 0 0 - -3.8079 -1.3027 4.1543 H 0 0 0 0 0 0 - -5.3881 -1.7591 4.0468 H 0 0 0 0 0 0 - -4.6111 -1.8158 5.4985 H 0 0 0 0 0 0 - -3.3069 -3.4307 2.9241 C 0 0 0 0 0 0 - -2.3522 -2.3499 2.9136 O 0 0 0 0 0 0 - -3.4794 1.6666 -1.2328 C 0 0 0 0 0 0 - -3.9069 3.0755 -1.3923 N 0 3 0 0 0 0 - -4.9145 3.1216 -1.4085 H 0 0 0 0 0 0 - -3.5576 3.6228 -0.6194 H 0 0 0 0 0 0 - -3.5394 3.4427 -2.2571 H 0 0 0 0 0 0 - -4.5095 0.8993 -0.4117 C 0 0 0 0 0 0 - -4.0818 -0.5513 -0.2377 C 0 0 0 0 0 0 - -5.1038 -1.2261 0.5499 N 0 3 0 0 0 0 - -5.2382 -0.7331 1.4198 H 0 0 0 0 0 0 - -5.9712 -1.2411 0.0339 H 0 0 0 0 0 0 - -4.8103 -2.1720 0.7413 H 0 0 0 0 0 0 - -2.7267 -0.6105 0.4633 C 0 0 0 0 0 0 - -2.3160 -1.9850 0.5989 O 0 0 0 0 0 0 - -1.6669 0.1625 -0.3340 C 0 0 0 0 0 0 - -0.4301 0.1755 0.4041 O 0 0 0 0 0 0 - -2.0980 1.6057 -0.5831 C 0 0 0 0 0 0 - -1.1494 2.2452 -1.4267 O 0 0 0 0 0 0 - -1.4159 3.1630 -1.5749 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -83.98990328 - -> <CHROM.1> --171.97000845,71.65369087,-165.33293284,-65.91201688,68.09290867,-89.26146220 --62.08493898,-51.17185705,173.85545674,-176.51762972,51.28504284,166.59979688 --33.25534527,-160.13676203,64.08932444,-73.58447221,-175.77242708,-31.26699599 --55.63988524,-147.94220033,179.60466690,58.57491435,0.39699119,-0.65939634 -1.67031065,0.05125035,-0.41187170,-0.63156177 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --49.0041 - -> <SCORE.INTER> --52.4205 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --9.26282 - -> <SCORE.INTER.REPUL> -0.241491 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --36.5344 - -> <SCORE.INTER.norm> --1.24811 - -> <SCORE.INTRA> -1.6882 - -> <SCORE.INTRA.DIHEDRAL> --4.5042 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.0633534 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -4.1557 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.0401953 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -1.72819 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -2.52786 - -> <SCORE.SYSTEM.VDW> -0.464266 - -> <SCORE.SYSTEM.norm> -0.0411475 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --1.16677 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.9395 -3.4752 3.0724 O 0 0 0 0 0 0 - 3.7589 -3.0249 2.8271 H 0 0 0 0 0 0 - 1.8282 -2.6138 2.8174 C 0 0 0 0 0 0 - 1.9056 -1.9244 1.4560 C 0 0 0 0 0 0 - 0.6374 -1.9467 0.8074 O 0 0 0 0 0 0 - 2.2389 -0.4421 1.5135 C 0 0 0 0 0 0 - 3.6186 -0.3305 1.8703 O 0 0 0 0 0 0 - 1.8752 -0.0618 0.0905 C 0 0 0 0 0 0 - 2.7943 -0.6020 -0.8649 O 0 0 0 0 0 0 - 3.6338 -0.1247 -0.8105 H 0 0 0 0 0 0 - 0.5251 -0.7815 -0.0100 C 0 0 0 0 0 0 - 3.8928 -0.1449 3.2295 C 0 0 0 0 0 0 - 3.2896 1.1891 3.6899 C 0 0 0 0 0 0 - 3.7556 2.2914 2.8077 N 0 3 0 0 0 0 - 3.5159 2.0803 1.8507 H 0 0 0 0 0 0 - 3.3103 3.1544 3.0832 H 0 0 0 0 0 0 - 4.7568 2.3880 2.8908 H 0 0 0 0 0 0 - 3.6246 1.4607 5.1601 C 0 0 0 0 0 0 - 2.8973 0.5639 5.9892 O 0 0 0 0 0 0 - 3.2329 -0.3343 5.8647 H 0 0 0 0 0 0 - 5.1251 1.3019 5.4237 C 0 0 0 0 0 0 - 5.8525 2.3396 4.7784 O 0 0 0 0 0 0 - 5.7378 3.1661 5.2676 H 0 0 0 0 0 0 - 5.5948 -0.0577 4.9140 C 0 0 0 0 0 0 - 5.2855 -0.1839 3.5124 O 0 0 0 0 0 0 - 7.0872 -0.2792 5.0863 C 0 0 0 0 0 0 - 7.4884 -1.6536 4.7122 N 0 3 0 0 0 0 - 7.5297 -1.7300 3.7072 H 0 0 0 0 0 0 - 8.3967 -1.8564 5.1017 H 0 0 0 0 0 0 - 6.8128 -2.3105 5.0727 H 0 0 0 0 0 0 - -4.5178 -1.6862 4.5625 C 0 0 0 0 0 0 - -2.1934 -2.0375 1.6987 C 0 0 0 0 0 0 - -2.0510 -3.5555 1.6201 C 0 0 0 0 0 0 - -1.5474 -3.9552 0.2843 N 0 3 0 0 0 0 - -1.5134 -4.9623 0.2248 H 0 0 0 0 0 0 - -2.1645 -3.5971 -0.4286 H 0 0 0 0 0 0 - -0.6210 -3.5785 0.1474 H 0 0 0 0 0 0 - -3.3965 -4.2226 1.8721 C 0 0 0 0 0 0 - -3.2359 -5.6329 1.8734 O 0 0 0 0 0 0 - -2.6406 -5.8891 2.5914 H 0 0 0 0 0 0 - -3.9546 -3.7562 3.2148 C 0 0 0 0 0 0 - -5.2423 -4.3207 3.4259 O 0 0 0 0 0 0 - -5.8019 -4.1431 2.6576 H 0 0 0 0 0 0 - -5.9497 -1.9786 4.8010 N 0 3 0 0 0 0 - -6.0845 -2.9776 4.8570 H 0 0 0 0 0 0 - -6.2403 -1.5508 5.6674 H 0 0 0 0 0 0 - -6.4995 -1.6073 4.0413 H 0 0 0 0 0 0 - -4.0528 -2.2319 3.2235 C 0 0 0 0 0 0 - -2.7626 -1.6502 2.9465 O 0 0 0 0 0 0 - -2.8924 2.1808 -1.3681 C 0 0 0 0 0 0 - -2.9006 3.6458 -1.5851 N 0 3 0 0 0 0 - -2.0821 3.9125 -2.1111 H 0 0 0 0 0 0 - -3.7299 3.9052 -2.0988 H 0 0 0 0 0 0 - -2.8962 4.1179 -0.6935 H 0 0 0 0 0 0 - -4.1631 1.7545 -0.6416 C 0 0 0 0 0 0 - -4.1674 0.2500 -0.4095 C 0 0 0 0 0 0 - -5.4019 -0.0908 0.2833 N 0 3 0 0 0 0 - -5.6897 0.6857 0.8593 H 0 0 0 0 0 0 - -6.1228 -0.2935 -0.3936 H 0 0 0 0 0 0 - -5.2484 -0.9014 0.8637 H 0 0 0 0 0 0 - -2.9493 -0.1489 0.4202 C 0 0 0 0 0 0 - -2.9456 -1.5771 0.6113 O 0 0 0 0 0 0 - -1.6509 0.2756 -0.2799 C 0 0 0 0 0 0 - -0.5296 -0.0203 0.5744 O 0 0 0 0 0 0 - -1.6450 1.7711 -0.5868 C 0 0 0 0 0 0 - -0.4854 2.0958 -1.3421 O 0 0 0 0 0 0 - 0.3053 1.8700 -0.8331 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --64.84400808 - -> <CHROM.1> -45.35497807,136.62341218,-95.20773406,-63.15522706,-72.46941201,-121.59327528 -56.60024549,68.57538623,74.68476118,174.16951584,77.70395622,-71.35747371 -63.73193462,-168.87209562,-176.42900702,62.01485161,-52.11198381,-176.85929109 --30.28248350,-158.74576928,127.77708567,177.70853131,0.10114651,-0.73453344 -2.03778476,0.03893883,0.33747237,2.45409645 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --43.9074 - -> <SCORE.INTER> --50.4363 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --8.45165 - -> <SCORE.INTER.REPUL> -0.169343 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --36.9474 - -> <SCORE.INTER.norm> --1.20086 - -> <SCORE.INTRA> -6.61383 - -> <SCORE.INTRA.DIHEDRAL> -10.0833 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.0778515 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -1.30751 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.157472 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.0849184 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.246925 - -> <SCORE.SYSTEM.VDW> --0.208381 - -> <SCORE.SYSTEM.norm> --0.00202187 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --1.04541 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 3.3759 -2.1490 3.3277 O 0 0 0 0 0 0 - 3.3481 -2.6619 4.1466 H 0 0 0 0 0 0 - 2.2211 -2.4467 2.5402 C 0 0 0 0 0 0 - 2.2220 -1.7395 1.1857 C 0 0 0 0 0 0 - 0.9527 -1.8651 0.5512 O 0 0 0 0 0 0 - 2.4266 -0.2346 1.2559 C 0 0 0 0 0 0 - 3.7957 -0.0076 1.5984 O 0 0 0 0 0 0 - 2.0141 0.1270 -0.1587 C 0 0 0 0 0 0 - 2.9648 -0.3219 -1.1302 O 0 0 0 0 0 0 - 2.7457 0.0545 -1.9938 H 0 0 0 0 0 0 - 0.7302 -0.7058 -0.2519 C 0 0 0 0 0 0 - 4.0499 1.0777 2.4438 C 0 0 0 0 0 0 - 5.5572 1.1618 2.7201 C 0 0 0 0 0 0 - 6.0577 -0.1451 3.2220 N 0 3 0 0 0 0 - 5.8091 -0.2495 4.1942 H 0 0 0 0 0 0 - 5.6421 -0.8931 2.6866 H 0 0 0 0 0 0 - 7.0618 -0.1800 3.1255 H 0 0 0 0 0 0 - 5.8701 2.3004 3.6963 C 0 0 0 0 0 0 - 5.6691 3.5512 3.0515 O 0 0 0 0 0 0 - 4.7275 3.6714 2.8675 H 0 0 0 0 0 0 - 4.9855 2.2176 4.9441 C 0 0 0 0 0 0 - 5.3362 1.0812 5.7237 O 0 0 0 0 0 0 - 4.8290 1.0861 6.5473 H 0 0 0 0 0 0 - 3.5194 2.1320 4.5292 C 0 0 0 0 0 0 - 3.3253 0.9962 3.6643 O 0 0 0 0 0 0 - 2.5707 1.9920 5.7067 C 0 0 0 0 0 0 - 2.1220 0.5939 5.8912 N 0 3 0 0 0 0 - 1.9271 0.1818 4.9914 H 0 0 0 0 0 0 - 2.8479 0.0660 6.3521 H 0 0 0 0 0 0 - 1.2860 0.5815 6.4559 H 0 0 0 0 0 0 - -4.2175 -2.5918 4.3831 C 0 0 0 0 0 0 - -1.5856 -2.4401 1.7797 C 0 0 0 0 0 0 - -1.1059 -3.8894 1.7617 C 0 0 0 0 0 0 - -0.3897 -4.1772 0.4961 N 0 3 0 0 0 0 - -1.0477 -4.5029 -0.1966 H 0 0 0 0 0 0 - 0.0585 -3.3366 0.1648 H 0 0 0 0 0 0 - 0.3078 -4.8886 0.6585 H 0 0 0 0 0 0 - -2.2909 -4.8362 1.8971 C 0 0 0 0 0 0 - -1.8256 -6.1757 1.9572 O 0 0 0 0 0 0 - -1.3002 -6.3703 1.1687 H 0 0 0 0 0 0 - -3.0754 -4.4952 3.1621 C 0 0 0 0 0 0 - -4.2226 -5.3295 3.2595 O 0 0 0 0 0 0 - -4.8292 -5.1292 2.5336 H 0 0 0 0 0 0 - -4.8736 -1.2755 4.2107 N 0 3 0 0 0 0 - -4.2472 -0.6478 3.7281 H 0 0 0 0 0 0 - -5.7182 -1.3892 3.6705 H 0 0 0 0 0 0 - -5.1018 -0.8928 5.1155 H 0 0 0 0 0 0 - -3.5063 -3.0306 3.1148 C 0 0 0 0 0 0 - -2.3536 -2.1795 2.9516 O 0 0 0 0 0 0 - -3.3958 1.4433 -1.3464 C 0 0 0 0 0 0 - -3.7986 2.8533 -1.5537 N 0 3 0 0 0 0 - -3.4765 3.1658 -2.4573 H 0 0 0 0 0 0 - -4.8045 2.9255 -1.5119 H 0 0 0 0 0 0 - -3.3901 3.4292 -0.8332 H 0 0 0 0 0 0 - -4.4422 0.7206 -0.5057 C 0 0 0 0 0 0 - -4.0399 -0.7304 -0.2825 C 0 0 0 0 0 0 - -5.0765 -1.3619 0.5218 N 0 3 0 0 0 0 - -5.1214 -0.9141 1.4246 H 0 0 0 0 0 0 - -5.9671 -1.2699 0.0556 H 0 0 0 0 0 0 - -4.8595 -2.3397 0.6418 H 0 0 0 0 0 0 - -2.6889 -0.7895 0.4265 C 0 0 0 0 0 0 - -2.3023 -2.1656 0.6087 O 0 0 0 0 0 0 - -1.6129 -0.0610 -0.3905 C 0 0 0 0 0 0 - -0.3792 -0.0447 0.3527 O 0 0 0 0 0 0 - -2.0183 1.3804 -0.6885 C 0 0 0 0 0 0 - -1.0555 1.9760 -1.5480 O 0 0 0 0 0 0 - -1.2896 2.9014 -1.7031 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --164.43480256 - -> <CHROM.1> --176.63941960,-169.14840666,-143.53790284,179.25697343,-170.46121037,-110.25692190 --77.69982735,67.50820104,174.73647620,-101.03036555,-41.24291459,-167.95696366 --43.84700555,-173.46465498,-89.61857357,-57.13549127,-65.56565675,-147.34222042 --63.11821542,-145.99073815,118.55362533,60.47511733,0.23031791,-0.71914196 -1.89988553,-0.13816358,0.44804678,2.47423268 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --43.4042 - -> <SCORE.INTER> --49.5607 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --8.33501 - -> <SCORE.INTER.REPUL> -1.01632 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --40.7033 - -> <SCORE.INTER.norm> --1.18002 - -> <SCORE.INTRA> -5.88791 - -> <SCORE.INTRA.DIHEDRAL> -13.2129 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.310291 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.0613294 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -0.0297987 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.140188 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.268649 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -1.2242 - -> <SCORE.SYSTEM.VDW> --0.343453 - -> <SCORE.SYSTEM.norm> -0.00639641 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --1.03343 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 1.7224 -3.0177 1.6117 O 0 0 0 0 0 0 - 1.9952 -3.7377 2.1962 H 0 0 0 0 0 0 - 2.7634 -2.7486 0.6703 C 0 0 0 0 0 0 - 2.4860 -1.5189 -0.1931 C 0 0 0 0 0 0 - 1.1692 -1.5701 -0.7342 O 0 0 0 0 0 0 - 2.4994 -0.1985 0.5605 C 0 0 0 0 0 0 - 3.8609 0.0913 0.8855 O 0 0 0 0 0 0 - 1.8531 0.6822 -0.4925 C 0 0 0 0 0 0 - 2.7122 0.8992 -1.6169 O 0 0 0 0 0 0 - 2.8790 0.0572 -2.0627 H 0 0 0 0 0 0 - 0.6888 -0.2342 -0.8864 C 0 0 0 0 0 0 - 4.0709 1.1264 1.8030 C 0 0 0 0 0 0 - 5.5426 1.5586 1.7502 C 0 0 0 0 0 0 - 6.4279 0.3785 1.9343 N 0 3 0 0 0 0 - 7.3679 0.6166 1.6556 H 0 0 0 0 0 0 - 6.4248 0.1033 2.9055 H 0 0 0 0 0 0 - 6.0917 -0.3857 1.3670 H 0 0 0 0 0 0 - 5.8285 2.6482 2.7886 C 0 0 0 0 0 0 - 5.2026 3.8614 2.3927 O 0 0 0 0 0 0 - 5.5091 4.1091 1.5097 H 0 0 0 0 0 0 - 5.3223 2.2374 4.1748 C 0 0 0 0 0 0 - 6.0977 1.1599 4.6844 O 0 0 0 0 0 0 - 5.9242 1.0569 5.6304 H 0 0 0 0 0 0 - 3.8554 1.8263 4.0845 C 0 0 0 0 0 0 - 3.7085 0.7591 3.1277 O 0 0 0 0 0 0 - 3.2840 1.3506 5.4086 C 0 0 0 0 0 0 - 3.5525 -0.0858 5.6419 N 0 3 0 0 0 0 - 3.3355 -0.6084 4.8067 H 0 0 0 0 0 0 - 4.5263 -0.2125 5.8736 H 0 0 0 0 0 0 - 2.9792 -0.4151 6.4040 H 0 0 0 0 0 0 - -4.0445 -2.7055 4.5066 C 0 0 0 0 0 0 - -1.6110 -2.3656 1.7335 C 0 0 0 0 0 0 - -1.0748 -3.7918 1.6364 C 0 0 0 0 0 0 - -0.4384 -4.0120 0.3157 N 0 3 0 0 0 0 - -1.1023 -4.4435 -0.3102 H 0 0 0 0 0 0 - -0.1423 -3.1268 -0.0665 H 0 0 0 0 0 0 - 0.3630 -4.6160 0.4250 H 0 0 0 0 0 0 - -2.2077 -4.7922 1.8232 C 0 0 0 0 0 0 - -1.6849 -6.1117 1.8084 O 0 0 0 0 0 0 - -1.2175 -6.2641 0.9754 H 0 0 0 0 0 0 - -2.9144 -4.5220 3.1497 C 0 0 0 0 0 0 - -4.0168 -5.4073 3.2996 O 0 0 0 0 0 0 - -4.4861 -5.2014 4.1196 H 0 0 0 0 0 0 - -4.7785 -1.4224 4.4175 N 0 3 0 0 0 0 - -4.9830 -1.0864 5.3473 H 0 0 0 0 0 0 - -4.2114 -0.7439 3.9316 H 0 0 0 0 0 0 - -5.6408 -1.5630 3.9136 H 0 0 0 0 0 0 - -3.4070 -3.0764 3.1789 C 0 0 0 0 0 0 - -2.3044 -2.1723 2.9635 O 0 0 0 0 0 0 - -3.5020 1.4996 -1.3744 C 0 0 0 0 0 0 - -3.8315 2.9246 -1.6066 N 0 3 0 0 0 0 - -3.4455 3.4849 -0.8617 H 0 0 0 0 0 0 - -3.4395 3.2214 -2.4882 H 0 0 0 0 0 0 - -4.8336 3.0389 -1.6289 H 0 0 0 0 0 0 - -4.4816 0.8943 -0.3754 C 0 0 0 0 0 0 - -4.1534 -0.5709 -0.1251 C 0 0 0 0 0 0 - -5.1217 -1.0877 0.8317 N 0 3 0 0 0 0 - -5.0897 -0.5345 1.6747 H 0 0 0 0 0 0 - -6.0477 -1.0401 0.4327 H 0 0 0 0 0 0 - -4.8990 -2.0469 1.0502 H 0 0 0 0 0 0 - -2.7316 -0.6974 0.4168 C 0 0 0 0 0 0 - -2.4190 -2.0886 0.6242 O 0 0 0 0 0 0 - -1.7193 -0.0874 -0.5627 C 0 0 0 0 0 0 - -0.4042 -0.1286 0.0233 O 0 0 0 0 0 0 - -2.0606 1.3651 -0.8861 C 0 0 0 0 0 0 - -1.1746 1.8490 -1.8868 O 0 0 0 0 0 0 - -1.2890 2.8043 -1.9848 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --59.32037488 - -> <CHROM.1> --173.44160245,-48.68451110,-167.94209422,-164.70809379,63.84895141,-107.65450885 -164.89250945,-56.53391290,165.78897064,-85.32360717,-46.41437773,-167.25165282 --165.49556221,-165.80515276,-95.99546764,-57.78352364,-177.16314963,81.46223463 --57.23908138,-144.35754108,150.51410541,67.35859490,0.30719341,-0.66862171 -1.48031637,-0.20932857,0.37980178,2.42308214 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --40.6071 - -> <SCORE.INTER> --42.9199 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.83573 - -> <SCORE.INTER.REPUL> -0.394115 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --36.0489 - -> <SCORE.INTER.norm> --1.0219 - -> <SCORE.INTRA> -2.4044 - -> <SCORE.INTRA.DIHEDRAL> -5.15966 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.284522 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -0.791943 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.0572476 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.0916723 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.1383 - -> <SCORE.SYSTEM.VDW> --0.160822 - -> <SCORE.SYSTEM.norm> --0.00218267 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.966836 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 1.3976 -2.9434 0.5253 O 0 0 0 0 0 0 - 1.4849 -3.8873 0.3360 H 0 0 0 0 0 0 - 2.4466 -2.2275 -0.1298 C 0 0 0 0 0 0 - 2.1463 -0.7377 -0.2878 C 0 0 0 0 0 0 - 0.8402 -0.5412 -0.8217 O 0 0 0 0 0 0 - 2.1086 0.0437 1.0159 C 0 0 0 0 0 0 - 3.4556 0.1616 1.4795 O 0 0 0 0 0 0 - 1.4530 1.3154 0.5113 C 0 0 0 0 0 0 - 2.3226 2.0715 -0.3380 O 0 0 0 0 0 0 - 3.2026 2.1180 0.0608 H 0 0 0 0 0 0 - 0.3227 0.6887 -0.3137 C 0 0 0 0 0 0 - 3.6367 0.1362 2.8665 C 0 0 0 0 0 0 - 3.0468 1.4145 3.4774 C 0 0 0 0 0 0 - 3.6120 2.6115 2.8007 N 0 3 0 0 0 0 - 4.6049 2.4871 2.6714 H 0 0 0 0 0 0 - 3.1684 2.7312 1.9020 H 0 0 0 0 0 0 - 3.4462 3.4288 3.3693 H 0 0 0 0 0 0 - 3.2833 1.4553 4.9906 C 0 0 0 0 0 0 - 2.4683 0.4805 5.6279 O 0 0 0 0 0 0 - 2.6055 0.5208 6.5842 H 0 0 0 0 0 0 - 4.7547 1.1945 5.3274 C 0 0 0 0 0 0 - 5.5612 2.2819 4.8924 O 0 0 0 0 0 0 - 5.2442 3.1009 5.2978 H 0 0 0 0 0 0 - 5.2142 -0.0961 4.6552 C 0 0 0 0 0 0 - 5.0032 -0.0042 3.2328 O 0 0 0 0 0 0 - 6.6820 -0.4053 4.8921 C 0 0 0 0 0 0 - 6.9761 -0.6232 6.3259 N 0 3 0 0 0 0 - 6.6123 0.1481 6.8648 H 0 0 0 0 0 0 - 6.5415 -1.4808 6.6317 H 0 0 0 0 0 0 - 7.9744 -0.6854 6.4582 H 0 0 0 0 0 0 - -5.5352 -3.8714 3.5925 C 0 0 0 0 0 0 - -2.7292 -1.6475 2.6399 C 0 0 0 0 0 0 - -1.5353 -2.5775 2.8417 C 0 0 0 0 0 0 - -0.3591 -2.0723 2.0941 N 0 3 0 0 0 0 - 0.1987 -2.8516 1.7773 H 0 0 0 0 0 0 - -0.6711 -1.5369 1.2983 H 0 0 0 0 0 0 - 0.1963 -1.4844 2.6981 H 0 0 0 0 0 0 - -1.8756 -3.9808 2.3580 C 0 0 0 0 0 0 - -0.7869 -4.8524 2.6219 O 0 0 0 0 0 0 - -1.0450 -5.7619 2.4176 H 0 0 0 0 0 0 - -3.1309 -4.4770 3.0719 C 0 0 0 0 0 0 - -3.4951 -5.7586 2.5756 O 0 0 0 0 0 0 - -2.9704 -6.4377 3.0212 H 0 0 0 0 0 0 - -6.6281 -2.9025 3.3482 N 0 3 0 0 0 0 - -7.4870 -3.2575 3.7426 H 0 0 0 0 0 0 - -6.3984 -2.0205 3.7812 H 0 0 0 0 0 0 - -6.7437 -2.7699 2.3552 H 0 0 0 0 0 0 - -4.2734 -3.4904 2.8380 C 0 0 0 0 0 0 - -3.8890 -2.1727 3.2802 O 0 0 0 0 0 0 - -3.7416 1.9356 -1.1866 C 0 0 0 0 0 0 - -3.9757 3.3375 -1.6026 N 0 3 0 0 0 0 - -3.6047 3.4797 -2.5299 H 0 0 0 0 0 0 - -4.9672 3.5270 -1.6044 H 0 0 0 0 0 0 - -3.5156 3.9613 -0.9568 H 0 0 0 0 0 0 - -4.7816 1.5182 -0.1529 C 0 0 0 0 0 0 - -4.5517 0.0788 0.2859 C 0 0 0 0 0 0 - -5.5738 -0.2568 1.2672 N 0 3 0 0 0 0 - -5.7767 0.5538 1.8323 H 0 0 0 0 0 0 - -6.4129 -0.5541 0.7911 H 0 0 0 0 0 0 - -5.2401 -1.0035 1.8577 H 0 0 0 0 0 0 - -3.1544 -0.0626 0.8849 C 0 0 0 0 0 0 - -2.9344 -1.4331 1.2717 O 0 0 0 0 0 0 - -2.0821 0.3600 -0.1288 C 0 0 0 0 0 0 - -0.7870 0.3148 0.4999 O 0 0 0 0 0 0 - -2.3239 1.7784 -0.6391 C 0 0 0 0 0 0 - -1.3850 2.0809 -1.6625 O 0 0 0 0 0 0 - -1.4069 3.0293 -1.8509 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -51.11600679 - -> <CHROM.1> -160.76155768,-48.48368736,-145.54331889,-68.51580925,-45.12866787,-95.49677321 --43.12010214,-178.81506753,56.91563933,62.79390382,-51.42727384,-179.89576973 -171.22408216,-133.88993559,-147.44772044,172.91624503,82.49023556,-154.35258060 --35.47799966,-117.15262318,-179.69262438,70.07030615,-0.05054932,-0.52382992 -1.93816271,-0.00581451,0.35390356,2.46221535 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --39.3569 - -> <SCORE.INTER> --46.9942 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --9.951 - -> <SCORE.INTER.REPUL> -0.647355 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --30.7976 - -> <SCORE.INTER.norm> --1.11891 - -> <SCORE.INTRA> -7.48741 - -> <SCORE.INTRA.DIHEDRAL> -12.6551 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.353706 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -2.36245 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.178272 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.14987 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.504153 - -> <SCORE.SYSTEM.POLAR> --0.0356342 - -> <SCORE.SYSTEM.VDW> -0.0189498 - -> <SCORE.SYSTEM.norm> -0.00356834 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.93707 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 1.7968 -4.6523 2.0183 O 0 0 0 0 0 0 - 1.4897 -4.9663 1.1572 H 0 0 0 0 0 0 - 1.2948 -3.3348 2.2511 C 0 0 0 0 0 0 - 1.5724 -2.3757 1.0945 C 0 0 0 0 0 0 - 0.3849 -2.1323 0.3461 O 0 0 0 0 0 0 - 2.0072 -0.9814 1.5169 C 0 0 0 0 0 0 - 3.3439 -1.0853 2.0126 O 0 0 0 0 0 0 - 1.8313 -0.2661 0.1905 C 0 0 0 0 0 0 - 2.8066 -0.6715 -0.7757 O 0 0 0 0 0 0 - 3.6445 -0.2230 -0.5960 H 0 0 0 0 0 0 - 0.4503 -0.8115 -0.1921 C 0 0 0 0 0 0 - 3.8272 0.0182 2.7239 C 0 0 0 0 0 0 - 5.0895 -0.3903 3.4953 C 0 0 0 0 0 0 - 4.8129 -1.5910 4.3273 N 0 3 0 0 0 0 - 4.8866 -2.4198 3.7567 H 0 0 0 0 0 0 - 5.4834 -1.6407 5.0803 H 0 0 0 0 0 0 - 3.8812 -1.5273 4.7102 H 0 0 0 0 0 0 - 5.6135 0.7754 4.3403 C 0 0 0 0 0 0 - 6.1591 1.7747 3.4893 O 0 0 0 0 0 0 - 6.7044 1.3564 2.8091 H 0 0 0 0 0 0 - 4.4980 1.3827 5.1966 C 0 0 0 0 0 0 - 4.0974 0.4668 6.2079 O 0 0 0 0 0 0 - 4.8524 0.2651 6.7779 H 0 0 0 0 0 0 - 3.3059 1.7355 4.3116 C 0 0 0 0 0 0 - 2.8568 0.5594 3.6108 O 0 0 0 0 0 0 - 2.1280 2.2962 5.0889 C 0 0 0 0 0 0 - 1.6101 1.3284 6.0814 N 0 3 0 0 0 0 - 1.3813 0.4619 5.6184 H 0 0 0 0 0 0 - 2.3140 1.1580 6.7838 H 0 0 0 0 0 0 - 0.7826 1.7058 6.5182 H 0 0 0 0 0 0 - -4.4862 -1.5396 4.5967 C 0 0 0 0 0 0 - -2.0468 -2.3475 1.9277 C 0 0 0 0 0 0 - -1.9637 -3.8666 2.0552 C 0 0 0 0 0 0 - -1.4151 -4.4568 0.8109 N 0 3 0 0 0 0 - -1.1504 -5.4159 0.9814 H 0 0 0 0 0 0 - -2.1160 -4.4254 0.0863 H 0 0 0 0 0 0 - -0.6048 -3.9310 0.5180 H 0 0 0 0 0 0 - -3.3461 -4.4472 2.3219 C 0 0 0 0 0 0 - -3.2441 -5.8496 2.5155 O 0 0 0 0 0 0 - -4.0740 -6.1859 2.8813 H 0 0 0 0 0 0 - -3.9467 -3.7880 3.5615 C 0 0 0 0 0 0 - -5.2651 -4.2745 3.7774 O 0 0 0 0 0 0 - -5.8023 -4.1095 2.9905 H 0 0 0 0 0 0 - -5.8858 -1.9062 4.9129 N 0 3 0 0 0 0 - -5.9772 -2.9117 4.9186 H 0 0 0 0 0 0 - -6.1320 -1.5408 5.8206 H 0 0 0 0 0 0 - -6.5009 -1.5166 4.2150 H 0 0 0 0 0 0 - -3.9820 -2.2735 3.3663 C 0 0 0 0 0 0 - -2.6573 -1.7789 3.0831 O 0 0 0 0 0 0 - -3.4739 1.6763 -1.2237 C 0 0 0 0 0 0 - -3.7339 3.1183 -1.4394 N 0 3 0 0 0 0 - -3.2404 3.4297 -2.2623 H 0 0 0 0 0 0 - -4.7245 3.2665 -1.5651 H 0 0 0 0 0 0 - -3.4150 3.6411 -0.6377 H 0 0 0 0 0 0 - -4.5773 1.0709 -0.3634 C 0 0 0 0 0 0 - -4.3218 -0.4118 -0.1314 C 0 0 0 0 0 0 - -5.4066 -0.9278 0.6915 N 0 3 0 0 0 0 - -5.2603 -1.9111 0.8628 H 0 0 0 0 0 0 - -5.4274 -0.4322 1.5706 H 0 0 0 0 0 0 - -6.2839 -0.7970 0.2112 H 0 0 0 0 0 0 - -2.9746 -0.6023 0.5615 C 0 0 0 0 0 0 - -2.7275 -2.0091 0.7520 O 0 0 0 0 0 0 - -1.8409 0.0062 -0.2755 C 0 0 0 0 0 0 - -0.6022 -0.0972 0.4523 O 0 0 0 0 0 0 - -2.1015 1.4789 -0.5821 C 0 0 0 0 0 0 - -1.0945 1.9663 -1.4590 O 0 0 0 0 0 0 - -1.1596 2.9291 -1.5221 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -61.22115521 - -> <CHROM.1> --51.24736080,105.24608701,-166.28333653,164.75764195,-78.75881245,-96.81175400 -82.21082497,-44.22866626,60.34437375,-60.94663237,-55.08655838,-62.88789627 -49.55426741,175.09722819,166.02978918,167.10194236,-57.07606858,-158.26909398 --179.86203996,-144.96478410,121.84665491,68.35678485,-0.28339043,-0.95921525 -2.09842374,-0.02307699,0.36148367,2.42777991 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --38.6003 - -> <SCORE.INTER> --42.1261 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --7.73323 - -> <SCORE.INTER.REPUL> -1.94808 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --39.9735 - -> <SCORE.INTER.norm> --1.003 - -> <SCORE.INTRA> -3.4578 - -> <SCORE.INTRA.DIHEDRAL> -8.54181 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.276001 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -0.125302 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.0823287 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.0680232 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.143185 - -> <SCORE.SYSTEM.POLAR> --0.00368185 - -> <SCORE.SYSTEM.VDW> -0.00894906 - -> <SCORE.SYSTEM.norm> -0.0016196 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.919054 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.8790 -4.1047 1.7387 O 0 0 0 0 0 0 - 3.7548 -3.8927 1.3886 H 0 0 0 0 0 0 - 2.2468 -2.9075 2.1961 C 0 0 0 0 0 0 - 2.0701 -1.8651 1.0930 C 0 0 0 0 0 0 - 0.8279 -2.0495 0.4203 O 0 0 0 0 0 0 - 1.9877 -0.4288 1.5847 C 0 0 0 0 0 0 - 3.2992 -0.0487 2.0075 O 0 0 0 0 0 0 - 1.4689 0.2260 0.3182 C 0 0 0 0 0 0 - 2.4557 0.2551 -0.7184 O 0 0 0 0 0 0 - 2.6832 -0.6499 -0.9728 H 0 0 0 0 0 0 - 0.3639 -0.7774 -0.0325 C 0 0 0 0 0 0 - 3.5003 0.0463 3.3888 C 0 0 0 0 0 0 - 2.9301 1.3791 3.8927 C 0 0 0 0 0 0 - 3.4955 2.5063 3.1053 N 0 3 0 0 0 0 - 4.4875 2.5721 3.2769 H 0 0 0 0 0 0 - 3.3345 2.3445 2.1221 H 0 0 0 0 0 0 - 3.0479 3.3676 3.3822 H 0 0 0 0 0 0 - 3.1891 1.5506 5.3930 C 0 0 0 0 0 0 - 2.3753 0.6436 6.1249 O 0 0 0 0 0 0 - 1.4433 0.8463 5.9660 H 0 0 0 0 0 0 - 4.6629 1.3063 5.7311 C 0 0 0 0 0 0 - 5.4721 2.3434 5.1908 O 0 0 0 0 0 0 - 5.2590 3.1796 5.6279 H 0 0 0 0 0 0 - 5.1017 -0.0429 5.1690 C 0 0 0 0 0 0 - 4.8707 -0.0745 3.7471 O 0 0 0 0 0 0 - 6.5701 -0.3442 5.4120 C 0 0 0 0 0 0 - 7.4542 0.5935 4.6845 N 0 3 0 0 0 0 - 7.5139 0.3167 3.7163 H 0 0 0 0 0 0 - 7.0759 1.5269 4.7441 H 0 0 0 0 0 0 - 8.3746 0.5759 5.0975 H 0 0 0 0 0 0 - -4.6232 -3.3561 4.9030 C 0 0 0 0 0 0 - -2.3256 -2.4807 2.1314 C 0 0 0 0 0 0 - -1.6908 -3.8375 1.8360 C 0 0 0 0 0 0 - -1.0894 -3.8387 0.4811 N 0 3 0 0 0 0 - -0.1648 -3.4359 0.5227 H 0 0 0 0 0 0 - -1.0282 -4.7863 0.1412 H 0 0 0 0 0 0 - -1.6659 -3.2940 -0.1433 H 0 0 0 0 0 0 - -2.7399 -4.9379 1.9231 C 0 0 0 0 0 0 - -2.1232 -6.2005 1.7235 O 0 0 0 0 0 0 - -1.3357 -6.2667 2.2813 H 0 0 0 0 0 0 - -3.4147 -4.8933 3.2922 C 0 0 0 0 0 0 - -4.4433 -5.8728 3.3567 O 0 0 0 0 0 0 - -4.0519 -6.7401 3.5293 H 0 0 0 0 0 0 - -3.5968 -3.0367 5.9216 N 0 3 0 0 0 0 - -3.9438 -3.2820 6.8375 H 0 0 0 0 0 0 - -2.7569 -3.5615 5.7284 H 0 0 0 0 0 0 - -3.3910 -2.0499 5.8932 H 0 0 0 0 0 0 - -4.0101 -3.5055 3.5215 C 0 0 0 0 0 0 - -2.9852 -2.4990 3.3946 O 0 0 0 0 0 0 - -3.4111 1.4455 -1.1953 C 0 0 0 0 0 0 - -3.4770 2.8859 -1.5331 N 0 3 0 0 0 0 - -2.9230 3.4117 -0.8740 H 0 0 0 0 0 0 - -3.1171 3.0298 -2.4651 H 0 0 0 0 0 0 - -4.4356 3.1977 -1.4912 H 0 0 0 0 0 0 - -4.6020 1.0592 -0.3254 C 0 0 0 0 0 0 - -4.5462 -0.4195 0.0317 C 0 0 0 0 0 0 - -5.7063 -0.7228 0.8578 N 0 3 0 0 0 0 - -5.6765 -0.1646 1.6975 H 0 0 0 0 0 0 - -6.5495 -0.5135 0.3439 H 0 0 0 0 0 0 - -5.6969 -1.7011 1.1038 H 0 0 0 0 0 0 - -3.2504 -0.7223 0.7804 C 0 0 0 0 0 0 - -3.1922 -2.1285 1.0898 O 0 0 0 0 0 0 - -2.0295 -0.3350 -0.0656 C 0 0 0 0 0 0 - -0.8307 -0.5350 0.7074 O 0 0 0 0 0 0 - -2.0901 1.1283 -0.4964 C 0 0 0 0 0 0 - -1.0096 1.4088 -1.3765 O 0 0 0 0 0 0 - -0.1987 1.5308 -0.8638 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -76.89146925 - -> <CHROM.1> -59.78228986,89.18902739,-106.57440914,-79.20525370,63.42239154,-121.27559876 --65.49835881,-62.32159183,65.55194169,-65.42006651,-79.03634507,82.53230367 --158.79566982,-145.14269513,83.69354574,48.34522476,79.70629790,94.80649161 --60.39920421,-159.39924950,154.36091908,159.06467150,0.03194141,-1.03142766 -2.18201174,-0.06807120,0.43796736,2.46888926 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --38.1777 - -> <SCORE.INTER> --47.3076 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --8.64484 - -> <SCORE.INTER.REPUL> -0.499187 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --34.8111 - -> <SCORE.INTER.norm> --1.12637 - -> <SCORE.INTRA> -8.14918 - -> <SCORE.INTRA.DIHEDRAL> -16.3138 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.674202 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -2.28458 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.194028 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.980727 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -1.40484 - -> <SCORE.SYSTEM.VDW> -0.278307 - -> <SCORE.SYSTEM.norm> -0.0233506 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.908992 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.8898 -4.2795 2.4321 O 0 0 0 0 0 0 - 3.4710 -3.5215 2.5803 H 0 0 0 0 0 0 - 1.6702 -3.8346 1.8348 C 0 0 0 0 0 0 - 1.8651 -2.6535 0.8852 C 0 0 0 0 0 0 - 0.6680 -2.3873 0.1602 O 0 0 0 0 0 0 - 2.1558 -1.3286 1.5719 C 0 0 0 0 0 0 - 3.4905 -1.3968 2.0790 O 0 0 0 0 0 0 - 1.9254 -0.3968 0.3969 C 0 0 0 0 0 0 - 2.9468 -0.5195 -0.5985 O 0 0 0 0 0 0 - 2.6414 -0.1209 -1.4251 H 0 0 0 0 0 0 - 0.6093 -0.9888 -0.1210 C 0 0 0 0 0 0 - 3.8328 -0.4484 3.0489 C 0 0 0 0 0 0 - 3.8558 0.9457 2.4075 C 0 0 0 0 0 0 - 4.7343 0.9412 1.2081 N 0 3 0 0 0 0 - 4.4328 0.2175 0.5732 H 0 0 0 0 0 0 - 4.6791 1.8374 0.7469 H 0 0 0 0 0 0 - 5.6875 0.7662 1.4903 H 0 0 0 0 0 0 - 4.2908 2.0064 3.4239 C 0 0 0 0 0 0 - 3.2619 2.1964 4.3861 O 0 0 0 0 0 0 - 3.5484 2.8485 5.0400 H 0 0 0 0 0 0 - 5.5862 1.5963 4.1310 C 0 0 0 0 0 0 - 6.6769 1.6239 3.2189 O 0 0 0 0 0 0 - 6.8285 2.5329 2.9250 H 0 0 0 0 0 0 - 5.4309 0.1948 4.7145 C 0 0 0 0 0 0 - 5.0814 -0.7310 3.6672 O 0 0 0 0 0 0 - 6.6913 -0.3160 5.3902 C 0 0 0 0 0 0 - 7.7446 -0.6577 4.4085 N 0 3 0 0 0 0 - 8.6039 -0.8633 4.8951 H 0 0 0 0 0 0 - 7.4586 -1.4657 3.8762 H 0 0 0 0 0 0 - 7.8886 0.1226 3.7853 H 0 0 0 0 0 0 - -5.2559 -2.1058 4.6243 C 0 0 0 0 0 0 - -2.4464 -2.2228 2.2117 C 0 0 0 0 0 0 - -2.1494 -3.7200 2.1786 C 0 0 0 0 0 0 - -1.3857 -4.0648 0.9557 N 0 3 0 0 0 0 - -1.0165 -5.0003 1.0419 H 0 0 0 0 0 0 - -1.9955 -4.0167 0.1538 H 0 0 0 0 0 0 - -0.6247 -3.4120 0.8391 H 0 0 0 0 0 0 - -3.4489 -4.5135 2.2021 C 0 0 0 0 0 0 - -3.1582 -5.9020 2.2495 O 0 0 0 0 0 0 - -2.6574 -6.0994 3.0531 H 0 0 0 0 0 0 - -4.2736 -4.1075 3.4216 C 0 0 0 0 0 0 - -5.5191 -4.7932 3.4135 O 0 0 0 0 0 0 - -5.3626 -5.7461 3.4647 H 0 0 0 0 0 0 - -4.4368 -2.2579 5.8486 N 0 3 0 0 0 0 - -4.0239 -3.1791 5.8650 H 0 0 0 0 0 0 - -3.7065 -1.5617 5.8529 H 0 0 0 0 0 0 - -5.0218 -2.1371 6.6612 H 0 0 0 0 0 0 - -4.5157 -2.5996 3.3934 C 0 0 0 0 0 0 - -3.2579 -1.8963 3.3368 O 0 0 0 0 0 0 - -2.8653 1.7387 -1.2891 C 0 0 0 0 0 0 - -2.7721 3.1768 -1.6303 N 0 3 0 0 0 0 - -1.8444 3.3827 -1.9690 H 0 0 0 0 0 0 - -3.4482 3.3972 -2.3467 H 0 0 0 0 0 0 - -2.9608 3.7305 -0.8084 H 0 0 0 0 0 0 - -4.0897 1.4887 -0.4158 C 0 0 0 0 0 0 - -4.1971 0.0137 -0.0551 C 0 0 0 0 0 0 - -5.3817 -0.1575 0.7741 N 0 3 0 0 0 0 - -6.1382 -0.5146 0.2102 H 0 0 0 0 0 0 - -5.1803 -0.8086 1.5187 H 0 0 0 0 0 0 - -5.6471 0.7322 1.1684 H 0 0 0 0 0 0 - -2.9411 -0.4291 0.6917 C 0 0 0 0 0 0 - -3.0382 -1.8323 1.0045 O 0 0 0 0 0 0 - -1.6868 -0.1813 -0.1577 C 0 0 0 0 0 0 - -0.5157 -0.5110 0.6134 O 0 0 0 0 0 0 - -1.5859 1.2788 -0.5921 C 0 0 0 0 0 0 - -0.4831 1.4359 -1.4750 O 0 0 0 0 0 0 - 0.3384 1.2397 -1.0039 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -53.42018334 - -> <CHROM.1> -34.15132274,170.77805218,-163.05930427,-67.54638633,163.49942895,-106.66852900 -55.03368517,178.47116684,64.89167665,-72.14684705,171.86185696,66.32864738 --46.36928360,-158.75597396,167.26677548,60.70633480,61.69273223,163.68996974 -100.35534076,-146.16892737,149.49478300,173.70645111,0.17503016,-1.02583467 -1.90972638,-0.10482712,0.26450834,2.47407416 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --37.414 - -> <SCORE.INTER> --34.9998 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.29664 - -> <SCORE.INTER.REPUL> -1.05089 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --33.2457 - -> <SCORE.INTER.norm> --0.833328 - -> <SCORE.INTRA> --2.50859 - -> <SCORE.INTRA.DIHEDRAL> -5.86556 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --2.21922 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -2.10398 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> --0.0597283 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.0943877 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.339651 - -> <SCORE.SYSTEM.POLAR> --0.026555 - -> <SCORE.SYSTEM.VDW> -0.0148491 - -> <SCORE.SYSTEM.norm> -0.00224733 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.890809 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 1.5622 -3.1203 1.6122 O 0 0 0 0 0 0 - 1.4082 -2.4112 2.2508 H 0 0 0 0 0 0 - 2.6249 -2.7465 0.7329 C 0 0 0 0 0 0 - 2.2941 -1.5217 -0.1187 C 0 0 0 0 0 0 - 0.9632 -1.6021 -0.6206 O 0 0 0 0 0 0 - 2.2998 -0.2028 0.6376 C 0 0 0 0 0 0 - 3.6634 0.1173 0.9228 O 0 0 0 0 0 0 - 1.6026 0.6648 -0.3935 C 0 0 0 0 0 0 - 2.4227 0.9035 -1.5423 O 0 0 0 0 0 0 - 3.3361 1.0525 -1.2613 H 0 0 0 0 0 0 - 0.4482 -0.2772 -0.7550 C 0 0 0 0 0 0 - 3.8805 1.0257 1.9644 C 0 0 0 0 0 0 - 5.3876 1.2749 2.1126 C 0 0 0 0 0 0 - 6.1068 -0.0181 2.2583 N 0 3 0 0 0 0 - 5.6428 -0.7248 1.7077 H 0 0 0 0 0 0 - 7.0579 0.0875 1.9372 H 0 0 0 0 0 0 - 6.1081 -0.2944 3.2291 H 0 0 0 0 0 0 - 5.6718 2.2162 3.2876 C 0 0 0 0 0 0 - 5.2370 3.5301 2.9630 O 0 0 0 0 0 0 - 5.4203 4.1228 3.7047 H 0 0 0 0 0 0 - 4.9646 1.7407 4.5605 C 0 0 0 0 0 0 - 5.5489 0.5315 5.0277 O 0 0 0 0 0 0 - 5.0805 0.2318 5.8192 H 0 0 0 0 0 0 - 3.4813 1.5255 4.2736 C 0 0 0 0 0 0 - 3.3274 0.5813 3.1962 O 0 0 0 0 0 0 - 2.7096 0.9999 5.4712 C 0 0 0 0 0 0 - 2.4703 2.0552 6.4806 N 0 3 0 0 0 0 - 3.3465 2.4905 6.7263 H 0 0 0 0 0 0 - 1.8458 2.7498 6.0992 H 0 0 0 0 0 0 - 2.0555 1.6447 7.3036 H 0 0 0 0 0 0 - -4.0366 -2.6586 4.9040 C 0 0 0 0 0 0 - -1.8973 -2.2563 1.9059 C 0 0 0 0 0 0 - -1.4088 -3.6879 1.6989 C 0 0 0 0 0 0 - -0.9187 -3.8674 0.3114 N 0 3 0 0 0 0 - -0.0280 -3.4043 0.2064 H 0 0 0 0 0 0 - -0.8109 -4.8513 0.1175 H 0 0 0 0 0 0 - -1.5838 -3.4683 -0.3346 H 0 0 0 0 0 0 - -2.5400 -4.6720 1.9654 C 0 0 0 0 0 0 - -2.0537 -6.0001 1.8457 O 0 0 0 0 0 0 - -1.8177 -6.1754 0.9242 H 0 0 0 0 0 0 - -3.0982 -4.4413 3.3680 C 0 0 0 0 0 0 - -4.2001 -5.3096 3.5990 O 0 0 0 0 0 0 - -4.8021 -5.2744 2.8431 H 0 0 0 0 0 0 - -5.2414 -3.4428 5.2596 N 0 3 0 0 0 0 - -5.0551 -4.4259 5.1245 H 0 0 0 0 0 0 - -5.4785 -3.2750 6.2259 H 0 0 0 0 0 0 - -6.0107 -3.1624 4.6708 H 0 0 0 0 0 0 - -3.5500 -2.9885 3.5036 C 0 0 0 0 0 0 - -2.4542 -2.0988 3.2082 O 0 0 0 0 0 0 - -3.5715 1.7180 -1.1596 C 0 0 0 0 0 0 - -3.7560 3.1644 -1.4189 N 0 3 0 0 0 0 - -3.3113 3.6969 -0.6865 H 0 0 0 0 0 0 - -3.3405 3.4026 -2.3075 H 0 0 0 0 0 0 - -4.7414 3.3793 -1.4403 H 0 0 0 0 0 0 - -4.5767 1.2433 -0.1163 C 0 0 0 0 0 0 - -4.3972 -0.2424 0.1622 C 0 0 0 0 0 0 - -5.3831 -0.6313 1.1607 N 0 3 0 0 0 0 - -6.3023 -0.6269 0.7452 H 0 0 0 0 0 0 - -5.1712 -1.5581 1.4999 H 0 0 0 0 0 0 - -5.3582 0.0216 1.9293 H 0 0 0 0 0 0 - -2.9798 -0.5071 0.6646 C 0 0 0 0 0 0 - -2.8093 -1.9186 0.8988 O 0 0 0 0 0 0 - -1.9411 -0.0307 -0.3603 C 0 0 0 0 0 0 - -0.6193 -0.1983 0.1870 O 0 0 0 0 0 0 - -2.1373 1.4420 -0.7112 C 0 0 0 0 0 0 - -1.2381 1.8060 -1.7502 O 0 0 0 0 0 0 - -1.2468 2.7665 -1.8631 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --59.90536568 - -> <CHROM.1> --63.67664626,-42.84744563,-159.61991484,-178.82719006,-39.95160742,-114.56278094 -34.19655391,-179.79604621,-178.70686246,75.12368395,-53.26772790,-63.56845569 -53.92590104,-158.24297038,73.62913312,-67.29568142,-47.55648312,79.86529227 -71.20246620,-150.37198726,157.89566625,67.98181665,0.04552237,-0.67879548 -1.71701723,-0.18351608,0.39422504,2.32761238 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --35.6714 - -> <SCORE.INTER> --34.131 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --4.99604 - -> <SCORE.INTER.REPUL> -0.509427 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --34.0915 - -> <SCORE.INTER.norm> --0.812642 - -> <SCORE.INTRA> --1.44198 - -> <SCORE.INTRA.DIHEDRAL> -2.92308 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --1.30679 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -1.53954 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> --0.034333 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.0984964 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.136149 - -> <SCORE.SYSTEM.VDW> --0.166571 - -> <SCORE.SYSTEM.norm> --0.00234515 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.84932 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.4975 -1.6785 -0.5739 O 0 0 0 0 0 0 - 1.6845 -1.6423 -1.0955 H 0 0 0 0 0 0 - 3.3322 -0.5702 -0.9161 C 0 0 0 0 0 0 - 2.7532 0.7734 -0.4754 C 0 0 0 0 0 0 - 1.4347 0.9456 -0.9868 O 0 0 0 0 0 0 - 2.5641 0.9210 1.0259 C 0 0 0 0 0 0 - 3.8628 1.0659 1.6053 O 0 0 0 0 0 0 - 1.6787 2.1530 1.0335 C 0 0 0 0 0 0 - 2.3898 3.3319 0.6413 O 0 0 0 0 0 0 - 3.0659 3.5357 1.3022 H 0 0 0 0 0 0 - 0.6907 1.7421 -0.0646 C 0 0 0 0 0 0 - 4.2879 0.0254 2.4385 C 0 0 0 0 0 0 - 3.1925 -0.2763 3.4702 C 0 0 0 0 0 0 - 2.8057 0.9696 4.1831 N 0 3 0 0 0 0 - 1.8531 0.8904 4.5059 H 0 0 0 0 0 0 - 3.4179 1.1093 4.9734 H 0 0 0 0 0 0 - 2.8840 1.7550 3.5540 H 0 0 0 0 0 0 - 3.6467 -1.3682 4.4444 C 0 0 0 0 0 0 - 3.6991 -2.6184 3.7699 O 0 0 0 0 0 0 - 4.3678 -2.5807 3.0725 H 0 0 0 0 0 0 - 5.0226 -1.0448 5.0348 C 0 0 0 0 0 0 - 4.9365 0.0798 5.9009 O 0 0 0 0 0 0 - 5.7663 0.1754 6.3887 H 0 0 0 0 0 0 - 6.0107 -0.7592 3.9074 C 0 0 0 0 0 0 - 5.5164 0.3198 3.0905 O 0 0 0 0 0 0 - 7.3929 -0.3749 4.4053 C 0 0 0 0 0 0 - 8.1384 -1.5438 4.9227 N 0 3 0 0 0 0 - 9.0174 -1.2369 5.3112 H 0 0 0 0 0 0 - 7.5946 -1.9984 5.6407 H 0 0 0 0 0 0 - 8.3110 -2.1923 4.1693 H 0 0 0 0 0 0 - -3.8211 -2.2835 4.2488 C 0 0 0 0 0 0 - -1.2262 -1.6662 1.6773 C 0 0 0 0 0 0 - -0.5252 -3.0218 1.6355 C 0 0 0 0 0 0 - 0.2366 -3.1669 0.3721 N 0 3 0 0 0 0 - -0.3501 -2.9059 -0.4067 H 0 0 0 0 0 0 - 1.0474 -2.5676 0.3977 H 0 0 0 0 0 0 - 0.5309 -4.1265 0.2650 H 0 0 0 0 0 0 - -1.5483 -4.1450 1.7392 C 0 0 0 0 0 0 - -0.8794 -5.3963 1.7775 O 0 0 0 0 0 0 - -1.5025 -6.1022 1.5562 H 0 0 0 0 0 0 - -2.3859 -3.9582 3.0023 C 0 0 0 0 0 0 - -3.3889 -4.9636 3.0708 O 0 0 0 0 0 0 - -3.8965 -4.9689 2.2477 H 0 0 0 0 0 0 - -5.2363 -1.9621 3.9543 N 0 3 0 0 0 0 - -5.2936 -1.0427 3.5410 H 0 0 0 0 0 0 - -5.6089 -2.6441 3.3108 H 0 0 0 0 0 0 - -5.7699 -1.9799 4.8099 H 0 0 0 0 0 0 - -3.0406 -2.5783 2.9797 C 0 0 0 0 0 0 - -2.0342 -1.5541 2.8459 O 0 0 0 0 0 0 - -3.3866 2.0072 -1.4589 C 0 0 0 0 0 0 - -3.9563 3.3580 -1.6693 N 0 3 0 0 0 0 - -4.9523 3.3314 -1.5109 H 0 0 0 0 0 0 - -3.5304 4.0071 -1.0241 H 0 0 0 0 0 0 - -3.7740 3.6563 -2.6156 H 0 0 0 0 0 0 - -4.3858 1.1308 -0.7120 C 0 0 0 0 0 0 - -3.8123 -0.2612 -0.4866 C 0 0 0 0 0 0 - -4.8111 -1.0449 0.2264 N 0 3 0 0 0 0 - -4.5708 -2.0233 0.1743 H 0 0 0 0 0 0 - -4.8386 -0.7558 1.1931 H 0 0 0 0 0 0 - -5.7161 -0.8980 -0.1942 H 0 0 0 0 0 0 - -2.5193 -0.1637 0.3197 C 0 0 0 0 0 0 - -1.9683 -1.4822 0.5044 O 0 0 0 0 0 0 - -1.4935 0.7218 -0.4013 C 0 0 0 0 0 0 - -0.3288 0.8777 0.4318 O 0 0 0 0 0 0 - -2.0634 2.1058 -0.7016 C 0 0 0 0 0 0 - -1.1288 2.8459 -1.4758 O 0 0 0 0 0 0 - -1.4265 3.7630 -1.5515 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -178.81152780 - -> <CHROM.1> -67.89486529,-54.54634641,-113.88300982,-50.23514048,-65.69124239,-81.54903261 -153.14168000,63.70332497,169.76704443,74.54615662,-175.42405828,-122.99982201 --72.85795679,-171.06412584,-48.08565830,-161.78903984,-53.27242771,-15.67483839 -164.98015446,-150.32445827,-176.44308525,66.43354421,0.53157956,-0.54872136 -1.64911887,-0.18190918,-0.28525951,-0.65577556 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --35.5349 - -> <SCORE.INTER> --42.4146 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --7.54712 - -> <SCORE.INTER.REPUL> -0.7561 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --34.9349 - -> <SCORE.INTER.norm> --1.00987 - -> <SCORE.INTRA> -7.06522 - -> <SCORE.INTRA.DIHEDRAL> -6.20851 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.22834 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -4.73732 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.16822 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.185544 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.142811 - -> <SCORE.SYSTEM.VDW> --0.256949 - -> <SCORE.SYSTEM.norm> --0.00441771 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.84607 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.7331 -3.5696 1.3684 O 0 0 0 0 0 0 - 3.5357 -3.7266 0.8531 H 0 0 0 0 0 0 - 2.6418 -2.1817 1.6962 C 0 0 0 0 0 0 - 2.2977 -1.3042 0.4936 C 0 0 0 0 0 0 - 1.0009 -1.6191 -0.0049 O 0 0 0 0 0 0 - 2.1995 0.1818 0.7999 C 0 0 0 0 0 0 - 3.5289 0.6591 1.0190 O 0 0 0 0 0 0 - 1.5169 0.6420 -0.4745 C 0 0 0 0 0 0 - 2.3842 0.5639 -1.6106 O 0 0 0 0 0 0 - 2.6488 -0.3557 -1.7520 H 0 0 0 0 0 0 - 0.4302 -0.4359 -0.5644 C 0 0 0 0 0 0 - 4.2034 0.1259 2.1226 C 0 0 0 0 0 0 - 3.4565 0.5111 3.4067 C 0 0 0 0 0 0 - 3.2532 1.9830 3.4568 N 0 3 0 0 0 0 - 2.9475 2.3112 2.5530 H 0 0 0 0 0 0 - 2.5521 2.2028 4.1490 H 0 0 0 0 0 0 - 4.1219 2.4342 3.7028 H 0 0 0 0 0 0 - 4.2006 0.0001 4.6447 C 0 0 0 0 0 0 - 4.0947 -1.4157 4.7151 O 0 0 0 0 0 0 - 4.6036 -1.7399 5.4706 H 0 0 0 0 0 0 - 5.6778 0.4036 4.6076 C 0 0 0 0 0 0 - 5.8097 1.8104 4.7673 O 0 0 0 0 0 0 - 6.7472 2.0426 4.8196 H 0 0 0 0 0 0 - 6.2952 -0.0300 3.2811 C 0 0 0 0 0 0 - 5.5578 0.5529 2.1890 O 0 0 0 0 0 0 - 7.7503 0.3792 3.1353 C 0 0 0 0 0 0 - 8.3116 -0.0320 1.8293 N 0 3 0 0 0 0 - 8.2407 -1.0336 1.7331 H 0 0 0 0 0 0 - 7.7951 0.4139 1.0860 H 0 0 0 0 0 0 - 9.2808 0.2437 1.7786 H 0 0 0 0 0 0 - -4.3445 -2.6438 4.6281 C 0 0 0 0 0 0 - -1.9713 -2.3541 1.7977 C 0 0 0 0 0 0 - -1.4858 -3.7962 1.6722 C 0 0 0 0 0 0 - -0.8904 -4.0226 0.3336 N 0 3 0 0 0 0 - -0.0463 -3.4765 0.2439 H 0 0 0 0 0 0 - -0.6710 -5.0010 0.2244 H 0 0 0 0 0 0 - -1.5489 -3.7440 -0.3789 H 0 0 0 0 0 0 - -2.6465 -4.7604 1.8775 C 0 0 0 0 0 0 - -2.1688 -6.0963 1.8358 O 0 0 0 0 0 0 - -1.8409 -6.2940 0.9476 H 0 0 0 0 0 0 - -3.3103 -4.4816 3.2242 C 0 0 0 0 0 0 - -4.4377 -5.3314 3.3931 O 0 0 0 0 0 0 - -5.0711 -5.1718 2.6801 H 0 0 0 0 0 0 - -4.9326 -1.2849 4.6025 N 0 3 0 0 0 0 - -5.2043 -1.0181 5.5375 H 0 0 0 0 0 0 - -4.2505 -0.6301 4.2504 H 0 0 0 0 0 0 - -5.7435 -1.2812 4.0028 H 0 0 0 0 0 0 - -3.7534 -3.0209 3.2809 C 0 0 0 0 0 0 - -2.6268 -2.1515 3.0468 O 0 0 0 0 0 0 - -3.6456 1.6204 -1.2723 C 0 0 0 0 0 0 - -3.9147 3.0597 -1.4942 N 0 3 0 0 0 0 - -3.5077 3.3467 -2.3716 H 0 0 0 0 0 0 - -4.9117 3.2158 -1.5190 H 0 0 0 0 0 0 - -3.5090 3.5974 -0.7432 H 0 0 0 0 0 0 - -4.7006 1.0302 -0.3435 C 0 0 0 0 0 0 - -4.4351 -0.4496 -0.1045 C 0 0 0 0 0 0 - -5.4735 -0.9510 0.7847 N 0 3 0 0 0 0 - -5.4242 -0.4648 1.6672 H 0 0 0 0 0 0 - -6.3788 -0.7972 0.3655 H 0 0 0 0 0 0 - -5.3371 -1.9388 0.9369 H 0 0 0 0 0 0 - -3.0519 -0.6335 0.5154 C 0 0 0 0 0 0 - -2.7971 -2.0380 0.7122 O 0 0 0 0 0 0 - -1.9653 -0.0400 -0.3920 C 0 0 0 0 0 0 - -0.6884 -0.1360 0.2674 O 0 0 0 0 0 0 - -2.2400 1.4287 -0.7050 C 0 0 0 0 0 0 - -1.2823 1.9009 -1.6434 O 0 0 0 0 0 0 - -0.4813 2.1762 -1.1765 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -61.58162740 - -> <CHROM.1> -71.88785057,64.15511793,-63.95389509,-62.85502525,61.64531692,-123.20281840 -44.20401316,177.04680222,175.08823904,-178.87990703,-59.01946343,-172.26523730 --172.52029625,-164.92338368,66.45809218,-65.75649660,-59.59104049,-155.34577605 --61.75130507,-149.44681517,142.60751722,153.33766100,0.26931163,-0.90790523 -1.59277772,-0.08188814,0.25777279,2.47904458 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --35.3865 - -> <SCORE.INTER> --39.4787 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.23996 - -> <SCORE.INTER.REPUL> -0.710459 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --36.2151 - -> <SCORE.INTER.norm> --0.939969 - -> <SCORE.INTRA> -4.01641 - -> <SCORE.INTRA.DIHEDRAL> -1.72391 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.142421 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -3.63869 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.0956289 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.0757248 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.147978 - -> <SCORE.SYSTEM.POLAR> --0.00306859 - -> <SCORE.SYSTEM.VDW> -0.0121691 - -> <SCORE.SYSTEM.norm> -0.00180297 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.842537 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 3.4769 -2.0637 -1.6731 O 0 0 0 0 0 0 - 4.0222 -1.5520 -2.2857 H 0 0 0 0 0 0 - 3.3966 -1.3790 -0.4214 C 0 0 0 0 0 0 - 2.7808 0.0144 -0.5400 C 0 0 0 0 0 0 - 1.4933 -0.0540 -1.1461 O 0 0 0 0 0 0 - 2.5022 0.7001 0.7880 C 0 0 0 0 0 0 - 3.7631 1.0875 1.3387 O 0 0 0 0 0 0 - 1.6071 1.8207 0.2932 C 0 0 0 0 0 0 - 2.3296 2.7923 -0.4704 O 0 0 0 0 0 0 - 1.7548 3.5470 -0.6589 H 0 0 0 0 0 0 - 0.6892 1.0040 -0.6241 C 0 0 0 0 0 0 - 4.1341 0.4626 2.5342 C 0 0 0 0 0 0 - 3.1811 0.9046 3.6531 C 0 0 0 0 0 0 - 3.1270 2.3888 3.7207 N 0 3 0 0 0 0 - 3.9882 2.7733 3.3625 H 0 0 0 0 0 0 - 2.3531 2.7232 3.1656 H 0 0 0 0 0 0 - 3.0025 2.6773 4.6799 H 0 0 0 0 0 0 - 3.5942 0.2916 4.9951 C 0 0 0 0 0 0 - 3.3285 -1.1048 4.9843 O 0 0 0 0 0 0 - 3.5850 -1.4883 5.8341 H 0 0 0 0 0 0 - 5.0808 0.5295 5.2774 C 0 0 0 0 0 0 - 5.3231 1.9099 5.5181 O 0 0 0 0 0 0 - 5.2114 2.4053 4.6948 H 0 0 0 0 0 0 - 5.9115 0.0547 4.0886 C 0 0 0 0 0 0 - 5.4822 0.7356 2.8936 O 0 0 0 0 0 0 - 7.3998 0.3028 4.2603 C 0 0 0 0 0 0 - 8.1753 -0.1558 3.0864 N 0 3 0 0 0 0 - 7.9075 -1.1003 2.8545 H 0 0 0 0 0 0 - 7.9860 0.4490 2.3013 H 0 0 0 0 0 0 - 9.1603 -0.1283 3.3031 H 0 0 0 0 0 0 - -4.3927 -3.3145 3.8892 C 0 0 0 0 0 0 - -1.6208 -2.0662 1.7713 C 0 0 0 0 0 0 - -0.7859 -3.3333 1.6028 C 0 0 0 0 0 0 - 0.1136 -3.2031 0.4317 N 0 3 0 0 0 0 - 0.9019 -2.6216 0.6756 H 0 0 0 0 0 0 - 0.4420 -4.1163 0.1568 H 0 0 0 0 0 0 - -0.3907 -2.7823 -0.3348 H 0 0 0 0 0 0 - -1.6955 -4.5391 1.4085 C 0 0 0 0 0 0 - -0.9112 -5.7195 1.3309 O 0 0 0 0 0 0 - -0.6039 -5.8435 0.4222 H 0 0 0 0 0 0 - -2.6742 -4.6344 2.5768 C 0 0 0 0 0 0 - -3.5722 -5.7169 2.3686 O 0 0 0 0 0 0 - -4.0094 -5.6127 1.5124 H 0 0 0 0 0 0 - -3.6406 -3.2858 5.1645 N 0 3 0 0 0 0 - -4.2745 -3.4503 5.9329 H 0 0 0 0 0 0 - -2.9321 -4.0041 5.1531 H 0 0 0 0 0 0 - -3.2035 -2.3838 5.2765 H 0 0 0 0 0 0 - -3.4590 -3.3290 2.6915 C 0 0 0 0 0 0 - -2.5528 -2.2169 2.8389 O 0 0 0 0 0 0 - -3.5084 1.8493 -1.3068 C 0 0 0 0 0 0 - -3.9211 3.2604 -1.4852 N 0 3 0 0 0 0 - -4.9266 3.3114 -1.5485 H 0 0 0 0 0 0 - -3.6057 3.8056 -0.6963 H 0 0 0 0 0 0 - -3.5117 3.6261 -2.3316 H 0 0 0 0 0 0 - -4.4727 1.1397 -0.3630 C 0 0 0 0 0 0 - -4.0592 -0.3123 -0.1683 C 0 0 0 0 0 0 - -5.0168 -0.9310 0.7375 N 0 3 0 0 0 0 - -5.0479 -0.4104 1.6009 H 0 0 0 0 0 0 - -5.9318 -0.9313 0.3112 H 0 0 0 0 0 0 - -4.7343 -1.8806 0.9273 H 0 0 0 0 0 0 - -2.6463 -0.3752 0.4070 C 0 0 0 0 0 0 - -2.2519 -1.7525 0.5617 O 0 0 0 0 0 0 - -1.6502 0.3402 -0.5162 C 0 0 0 0 0 0 - -0.3502 0.3537 0.1039 O 0 0 0 0 0 0 - -2.0741 1.7820 -0.7848 C 0 0 0 0 0 0 - -1.1955 2.3650 -1.7382 O 0 0 0 0 0 0 - -1.3532 3.3181 -1.7822 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --61.86440445 - -> <CHROM.1> -59.90849061,55.84280116,-115.22974386,-66.72925538,-172.04494784,-105.35185288 --26.35644147,-179.65835292,-69.80472992,-179.42239021,-49.88701875,68.10230723 --169.49261611,-157.64998774,77.38081268,-84.82030340,-55.06554942,-39.65627072 --56.65118112,-135.64827875,-179.12547101,68.67332264,0.50835475,-0.55985933 -1.52479425,0.05460434,-0.35841046,-0.68243070 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --34.735 - -> <SCORE.INTER> --48.2991 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --8.69126 - -> <SCORE.INTER.REPUL> -0.536428 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --35.831 - -> <SCORE.INTER.norm> --1.14998 - -> <SCORE.INTRA> -13.6724 - -> <SCORE.INTRA.DIHEDRAL> -7.89869 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -1.75152 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -3.76784 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.325533 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.10826 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.152598 - -> <SCORE.SYSTEM.VDW> --0.184559 - -> <SCORE.SYSTEM.norm> --0.00257762 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.827024 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 1.2170 -3.6256 2.0836 O 0 0 0 0 0 0 - 1.2985 -4.3843 2.6770 H 0 0 0 0 0 0 - 2.5165 -3.1072 1.7926 C 0 0 0 0 0 0 - 2.4855 -1.9200 0.8311 C 0 0 0 0 0 0 - 1.2684 -1.9031 0.0910 O 0 0 0 0 0 0 - 2.4998 -0.5572 1.5051 C 0 0 0 0 0 0 - 3.8153 -0.3551 2.0265 O 0 0 0 0 0 0 - 2.1040 0.2992 0.3169 C 0 0 0 0 0 0 - 3.1417 0.3716 -0.6665 O 0 0 0 0 0 0 - 3.3029 -0.5097 -1.0310 H 0 0 0 0 0 0 - 0.9375 -0.5466 -0.2073 C 0 0 0 0 0 0 - 3.9122 -0.1862 3.4119 C 0 0 0 0 0 0 - 3.1985 1.1114 3.8147 C 0 0 0 0 0 0 - 3.7199 2.2503 3.0138 N 0 3 0 0 0 0 - 4.6901 2.4060 3.2426 H 0 0 0 0 0 0 - 3.6364 2.0369 2.0308 H 0 0 0 0 0 0 - 3.1867 3.0811 3.2241 H 0 0 0 0 0 0 - 3.3383 1.3664 5.3190 C 0 0 0 0 0 0 - 2.5553 0.4228 6.0381 O 0 0 0 0 0 0 - 2.7200 0.5227 6.9857 H 0 0 0 0 0 0 - 4.8008 1.2656 5.7633 C 0 0 0 0 0 0 - 5.5550 2.3461 5.2287 O 0 0 0 0 0 0 - 5.2396 3.1782 5.6078 H 0 0 0 0 0 0 - 5.3892 -0.0622 5.2947 C 0 0 0 0 0 0 - 5.2600 -0.1723 3.8639 O 0 0 0 0 0 0 - 6.8575 -0.2242 5.6465 C 0 0 0 0 0 0 - 7.0451 -0.6536 7.0502 N 0 3 0 0 0 0 - 8.0295 -0.6629 7.2703 H 0 0 0 0 0 0 - 6.5698 -0.0101 7.6650 H 0 0 0 0 0 0 - 6.6638 -1.5798 7.1718 H 0 0 0 0 0 0 - -5.5591 -2.4391 3.7166 C 0 0 0 0 0 0 - -2.4551 -2.0795 1.7258 C 0 0 0 0 0 0 - -2.1142 -3.5412 1.4461 C 0 0 0 0 0 0 - -1.1872 -3.6404 0.2935 N 0 3 0 0 0 0 - -0.2700 -3.3231 0.5708 H 0 0 0 0 0 0 - -1.1326 -4.5999 -0.0125 H 0 0 0 0 0 0 - -1.5279 -3.0651 -0.4628 H 0 0 0 0 0 0 - -3.3827 -4.3270 1.1421 C 0 0 0 0 0 0 - -3.0616 -5.6976 0.9606 O 0 0 0 0 0 0 - -2.5444 -6.0105 1.7157 H 0 0 0 0 0 0 - -4.3714 -4.1672 2.2949 C 0 0 0 0 0 0 - -5.5852 -4.8410 1.9882 O 0 0 0 0 0 0 - -5.4119 -5.7870 1.8871 H 0 0 0 0 0 0 - -6.9575 -2.8277 3.4224 N 0 3 0 0 0 0 - -6.9692 -3.7387 2.9873 H 0 0 0 0 0 0 - -7.4856 -2.8584 4.2816 H 0 0 0 0 0 0 - -7.3697 -2.1515 2.7979 H 0 0 0 0 0 0 - -4.6501 -2.6830 2.5245 C 0 0 0 0 0 0 - -3.4162 -1.9793 2.7734 O 0 0 0 0 0 0 - -2.3369 2.4066 -1.1119 C 0 0 0 0 0 0 - -2.1257 3.8695 -1.2054 N 0 3 0 0 0 0 - -2.2770 4.2898 -0.3008 H 0 0 0 0 0 0 - -1.1807 4.0544 -1.5082 H 0 0 0 0 0 0 - -2.7746 4.2612 -1.8711 H 0 0 0 0 0 0 - -3.6279 2.1139 -0.3557 C 0 0 0 0 0 0 - -3.8569 0.6127 -0.2498 C 0 0 0 0 0 0 - -5.1003 0.4015 0.4780 N 0 3 0 0 0 0 - -5.4105 -0.5491 0.3450 H 0 0 0 0 0 0 - -4.9479 0.5717 1.4612 H 0 0 0 0 0 0 - -5.8038 1.0364 0.1322 H 0 0 0 0 0 0 - -2.6831 -0.0398 0.4767 C 0 0 0 0 0 0 - -2.8941 -1.4635 0.5477 O 0 0 0 0 0 0 - -1.3640 0.2447 -0.2548 C 0 0 0 0 0 0 - -0.2687 -0.2940 0.5099 O 0 0 0 0 0 0 - -1.1378 1.7436 -0.4360 C 0 0 0 0 0 0 - 0.0265 1.9558 -1.2233 O 0 0 0 0 0 0 - -0.0556 1.4741 -2.0579 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --60.63340049 - -> <CHROM.1> -178.68268132,-20.69607307,-119.09631799,-64.96123782,63.56252232,-127.53913588 --65.19120695,173.84944378,65.25413926,80.73996383,-174.54140856,-72.85867801 -46.95738205,-153.27769459,72.64497860,52.04578399,62.40619749,46.86693608 -164.37740306,-143.72163634,158.50354197,-67.27161870,0.08717071,-0.74086915 -1.95685130,-0.00967220,0.42290140,2.50165482 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --34.5894 - -> <SCORE.INTER> --36.2075 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.89385 - -> <SCORE.INTER.REPUL> -0.0865421 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --31.0012 - -> <SCORE.INTER.norm> --0.862084 - -> <SCORE.INTRA> -1.72262 - -> <SCORE.INTRA.DIHEDRAL> -10.4011 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --1.36571 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.00405408 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -1.14522 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.0410148 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.104475 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.138011 - -> <SCORE.SYSTEM.VDW> --0.17348 - -> <SCORE.SYSTEM.norm> --0.00248749 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.823557 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.5374 -0.4969 4.7245 O 0 0 0 0 0 0 - 1.7006 -0.4952 4.2405 H 0 0 0 0 0 0 - 3.4631 -1.3679 4.0715 C 0 0 0 0 0 0 - 3.5781 -1.1024 2.5712 C 0 0 0 0 0 0 - 2.3786 -1.4770 1.9001 O 0 0 0 0 0 0 - 3.7415 0.3620 2.1967 C 0 0 0 0 0 0 - 5.0661 0.7502 2.5682 O 0 0 0 0 0 0 - 3.4586 0.2595 0.7096 C 0 0 0 0 0 0 - 4.5077 -0.4128 0.0050 O 0 0 0 0 0 0 - 4.6387 -1.2928 0.3843 H 0 0 0 0 0 0 - 2.2083 -0.6262 0.7663 C 0 0 0 0 0 0 - 5.1768 1.5689 3.6972 C 0 0 0 0 0 0 - 6.4916 1.2542 4.4236 C 0 0 0 0 0 0 - 6.5838 -0.2029 4.7036 N 0 3 0 0 0 0 - 5.9454 -0.4435 5.4469 H 0 0 0 0 0 0 - 6.3423 -0.7217 3.8721 H 0 0 0 0 0 0 - 7.5265 -0.4328 4.9817 H 0 0 0 0 0 0 - 6.6200 2.0859 5.7039 C 0 0 0 0 0 0 - 6.8459 3.4485 5.3678 O 0 0 0 0 0 0 - 6.0217 3.8436 5.0523 H 0 0 0 0 0 0 - 5.3591 1.9716 6.5661 C 0 0 0 0 0 0 - 5.2431 0.6588 7.1000 O 0 0 0 0 0 0 - 5.9923 0.4814 7.6856 H 0 0 0 0 0 0 - 4.1298 2.3018 5.7242 C 0 0 0 0 0 0 - 4.0738 1.4247 4.5825 O 0 0 0 0 0 0 - 2.8250 2.1607 6.4880 C 0 0 0 0 0 0 - 1.6577 2.0986 5.5806 N 0 3 0 0 0 0 - 0.8079 2.1381 6.1227 H 0 0 0 0 0 0 - 1.6856 2.8800 4.9429 H 0 0 0 0 0 0 - 1.6842 1.2360 5.0580 H 0 0 0 0 0 0 - -3.2889 -2.8739 4.0632 C 0 0 0 0 0 0 - -0.5823 -1.9311 1.7152 C 0 0 0 0 0 0 - 0.0722 -3.2869 1.4613 C 0 0 0 0 0 0 - 0.8740 -3.2443 0.2152 N 0 3 0 0 0 0 - 1.8031 -2.9093 0.4239 H 0 0 0 0 0 0 - 0.9315 -4.1706 -0.1795 H 0 0 0 0 0 0 - 0.4333 -2.6232 -0.4474 H 0 0 0 0 0 0 - -0.9924 -4.3689 1.3393 C 0 0 0 0 0 0 - -0.3691 -5.6343 1.1812 O 0 0 0 0 0 0 - 0.1529 -5.8375 1.9697 H 0 0 0 0 0 0 - -1.8684 -4.3673 2.5901 C 0 0 0 0 0 0 - -2.9075 -5.3281 2.4542 O 0 0 0 0 0 0 - -2.5980 -6.1854 2.7772 H 0 0 0 0 0 0 - -2.6145 -3.5491 5.1956 N 0 3 0 0 0 0 - -2.7842 -4.5430 5.1442 H 0 0 0 0 0 0 - -1.6219 -3.3742 5.1482 H 0 0 0 0 0 0 - -2.9782 -3.1905 6.0653 H 0 0 0 0 0 0 - -2.4734 -2.9786 2.7862 C 0 0 0 0 0 0 - -1.4279 -1.9881 2.8610 O 0 0 0 0 0 0 - -0.8613 2.1683 -1.4973 C 0 0 0 0 0 0 - -0.8614 3.6236 -1.7720 N 0 3 0 0 0 0 - -1.5425 3.8309 -2.4868 H 0 0 0 0 0 0 - -1.0961 4.1253 -0.9282 H 0 0 0 0 0 0 - 0.0541 3.9064 -2.0875 H 0 0 0 0 0 0 - -2.2557 1.7171 -1.0776 C 0 0 0 0 0 0 - -2.2701 0.2224 -0.7896 C 0 0 0 0 0 0 - -3.6239 -0.1432 -0.3975 N 0 3 0 0 0 0 - -4.2392 -0.0564 -1.1922 H 0 0 0 0 0 0 - -3.6328 -1.0970 -0.0672 H 0 0 0 0 0 0 - -3.9375 0.4704 0.3392 H 0 0 0 0 0 0 - -1.2752 -0.0997 0.3231 C 0 0 0 0 0 0 - -1.2744 -1.5193 0.5700 O 0 0 0 0 0 0 - 0.1398 0.3518 -0.0643 C 0 0 0 0 0 0 - 1.0317 0.1296 1.0446 O 0 0 0 0 0 0 - 0.1740 1.8350 -0.4242 C 0 0 0 0 0 0 - 1.4705 2.1794 -0.8941 O 0 0 0 0 0 0 - 1.5322 3.1390 -0.9979 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -79.24041800 - -> <CHROM.1> -50.04243616,-69.00605064,-106.41836412,147.65525144,57.11041077,-139.89753381 --72.99792763,74.70228173,63.17517121,-163.49675653,-171.98400099,42.11030092 --80.63068893,-145.63860114,86.76389186,62.85595709,88.43062140,-57.53178051 -68.43906977,-169.48972868,126.85548596,66.11707822,1.44642650,-0.36350701 -2.40818454,0.03279400,0.63998964,2.35406070 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --34.254 - -> <SCORE.INTER> --45.6634 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --9.74313 - -> <SCORE.INTER.REPUL> -0.843867 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --31.1561 - -> <SCORE.INTER.norm> --1.08722 - -> <SCORE.INTRA> -10.1973 - -> <SCORE.INTRA.DIHEDRAL> -15.9965 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.504672 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.11267 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -3.35155 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.242792 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -1.21222 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -1.75015 - -> <SCORE.SYSTEM.VDW> -0.337143 - -> <SCORE.SYSTEM.norm> -0.0288623 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.815571 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 4.9736 -0.9064 0.1862 O 0 0 0 0 0 0 - 5.3419 -0.2939 -0.4647 H 0 0 0 0 0 0 - 3.5775 -1.0824 -0.0626 C 0 0 0 0 0 0 - 2.8155 0.2386 -0.1578 C 0 0 0 0 0 0 - 1.6035 0.0694 -0.8871 O 0 0 0 0 0 0 - 2.3425 0.7958 1.1754 C 0 0 0 0 0 0 - 3.4958 1.2821 1.8657 O 0 0 0 0 0 0 - 1.3694 1.8413 0.6637 C 0 0 0 0 0 0 - 2.0376 2.9376 0.0307 O 0 0 0 0 0 0 - 1.3950 3.6292 -0.1795 H 0 0 0 0 0 0 - 0.6381 0.9928 -0.3833 C 0 0 0 0 0 0 - 4.2582 0.3264 2.5459 C 0 0 0 0 0 0 - 3.5987 0.0218 3.8978 C 0 0 0 0 0 0 - 3.3718 1.2835 4.6507 N 0 3 0 0 0 0 - 2.7251 1.1126 5.4061 H 0 0 0 0 0 0 - 4.2483 1.6136 5.0269 H 0 0 0 0 0 0 - 2.9880 1.9809 4.0301 H 0 0 0 0 0 0 - 4.4398 -0.9742 4.7028 C 0 0 0 0 0 0 - 4.3660 -2.2591 4.0992 O 0 0 0 0 0 0 - 3.4591 -2.5898 4.1548 H 0 0 0 0 0 0 - 5.9026 -0.5264 4.7808 C 0 0 0 0 0 0 - 6.0190 0.6434 5.5809 O 0 0 0 0 0 0 - 6.9515 0.8873 5.6617 H 0 0 0 0 0 0 - 6.4307 -0.2509 3.3758 C 0 0 0 0 0 0 - 5.6055 0.7398 2.7327 O 0 0 0 0 0 0 - 7.8635 0.2521 3.3622 C 0 0 0 0 0 0 - 8.4878 0.1054 2.0286 N 0 3 0 0 0 0 - 8.3610 -0.8399 1.7001 H 0 0 0 0 0 0 - 8.0536 0.7465 1.3818 H 0 0 0 0 0 0 - 9.4736 0.3098 2.0951 H 0 0 0 0 0 0 - -3.7620 -2.4856 4.4907 C 0 0 0 0 0 0 - -1.4343 -2.2211 1.6203 C 0 0 0 0 0 0 - -0.9244 -3.6568 1.5219 C 0 0 0 0 0 0 - -0.3438 -3.9044 0.1806 N 0 3 0 0 0 0 - -0.8781 -4.6193 -0.2909 H 0 0 0 0 0 0 - -0.3709 -3.0533 -0.3599 H 0 0 0 0 0 0 - 0.6133 -4.2097 0.2794 H 0 0 0 0 0 0 - -2.0643 -4.6365 1.7666 C 0 0 0 0 0 0 - -1.5630 -5.9642 1.7495 O 0 0 0 0 0 0 - -0.7701 -6.0167 2.3010 H 0 0 0 0 0 0 - -2.7142 -4.3376 3.1158 C 0 0 0 0 0 0 - -3.8234 -5.2032 3.3209 O 0 0 0 0 0 0 - -4.2293 -5.0095 4.1769 H 0 0 0 0 0 0 - -4.6966 -1.3439 4.3640 N 0 3 0 0 0 0 - -4.2937 -0.6449 3.7572 H 0 0 0 0 0 0 - -5.5694 -1.6660 3.9734 H 0 0 0 0 0 0 - -4.8629 -0.9433 5.2745 H 0 0 0 0 0 0 - -3.1830 -2.8841 3.1443 C 0 0 0 0 0 0 - -2.0759 -2.0006 2.8736 O 0 0 0 0 0 0 - -3.4893 1.6876 -1.2990 C 0 0 0 0 0 0 - -3.9051 3.0995 -1.4631 N 0 3 0 0 0 0 - -3.5822 3.4437 -2.3548 H 0 0 0 0 0 0 - -4.9119 3.1606 -1.4236 H 0 0 0 0 0 0 - -3.5053 3.6561 -0.7228 H 0 0 0 0 0 0 - -4.4848 0.9513 -0.4095 C 0 0 0 0 0 0 - -4.0686 -0.5019 -0.2299 C 0 0 0 0 0 0 - -5.0564 -1.1464 0.6238 N 0 3 0 0 0 0 - -4.7343 -2.0692 0.8735 H 0 0 0 0 0 0 - -5.1875 -0.5976 1.4608 H 0 0 0 0 0 0 - -5.9324 -1.2185 0.1287 H 0 0 0 0 0 0 - -2.6789 -0.5681 0.3992 C 0 0 0 0 0 0 - -2.2808 -1.9458 0.5397 O 0 0 0 0 0 0 - -1.6526 0.1738 -0.4682 C 0 0 0 0 0 0 - -0.3781 0.1822 0.2028 O 0 0 0 0 0 0 - -2.0762 1.6183 -0.7223 C 0 0 0 0 0 0 - -1.1652 2.2276 -1.6275 O 0 0 0 0 0 0 - -1.2597 1.8242 -2.5014 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --57.12889923 - -> <CHROM.1> --52.32909931,157.73410400,-81.61834720,-80.85448492,-172.90164475,-111.35754989 -164.69503235,-65.07028564,176.93104382,161.96345267,-50.99843888,-156.01967771 --44.48798277,-171.28837123,-117.17263955,47.59884108,179.92884158,-151.07005079 --171.51228055,-149.52464665,-171.54844846,-53.88810571,0.62049856,-0.64758828 -1.62200938,0.01472642,-0.26956725,-0.66860003 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --34.1942 - -> <SCORE.INTER> --46.7345 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --7.59189 - -> <SCORE.INTER.REPUL> -0.152488 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --36.0845 - -> <SCORE.INTER.norm> --1.11273 - -> <SCORE.INTRA> -12.5904 - -> <SCORE.INTRA.DIHEDRAL> -6.24362 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -1.01014 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -6.03407 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.299771 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.0500927 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.175174 - -> <SCORE.SYSTEM.VDW> --0.13768 - -> <SCORE.SYSTEM.norm> --0.00119268 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.814149 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 5.3537 2.2807 -1.0953 O 0 0 0 0 0 0 - 5.5805 2.7908 -0.3062 H 0 0 0 0 0 0 - 3.9340 2.1422 -1.1808 C 0 0 0 0 0 0 - 3.3182 1.5108 0.0669 C 0 0 0 0 0 0 - 1.8973 1.6083 0.0317 O 0 0 0 0 0 0 - 3.5592 0.0161 0.2064 C 0 0 0 0 0 0 - 4.9345 -0.1618 0.5531 O 0 0 0 0 0 0 - 2.5432 -0.2877 1.2915 C 0 0 0 0 0 0 - 2.9252 0.2596 2.5579 O 0 0 0 0 0 0 - 2.8890 1.2253 2.5162 H 0 0 0 0 0 0 - 1.3482 0.4850 0.7209 C 0 0 0 0 0 0 - 5.3917 0.5613 1.6601 C 0 0 0 0 0 0 - 6.8399 1.0047 1.4119 C 0 0 0 0 0 0 - 7.6778 -0.1686 1.0492 N 0 3 0 0 0 0 - 7.2110 -0.7073 0.3352 H 0 0 0 0 0 0 - 8.5701 0.1496 0.7008 H 0 0 0 0 0 0 - 7.8214 -0.7444 1.8657 H 0 0 0 0 0 0 - 7.4000 1.7452 2.6306 C 0 0 0 0 0 0 - 6.7718 3.0149 2.7484 O 0 0 0 0 0 0 - 6.9955 3.5578 1.9801 H 0 0 0 0 0 0 - 7.1789 0.9414 3.9157 C 0 0 0 0 0 0 - 7.9845 -0.2303 3.9102 O 0 0 0 0 0 0 - 8.9071 0.0134 3.7522 H 0 0 0 0 0 0 - 5.7061 0.5601 4.0356 C 0 0 0 0 0 0 - 5.3002 -0.1815 2.8688 O 0 0 0 0 0 0 - 5.4045 -0.2883 5.2584 C 0 0 0 0 0 0 - 4.0446 -0.8694 5.2059 N 0 3 0 0 0 0 - 3.5833 -0.7263 6.0915 H 0 0 0 0 0 0 - 3.5147 -0.4192 4.4748 H 0 0 0 0 0 0 - 4.1091 -1.8581 5.0153 H 0 0 0 0 0 0 - -3.3901 -3.6313 4.1397 C 0 0 0 0 0 0 - -0.8800 -2.0084 1.9504 C 0 0 0 0 0 0 - -0.0484 -3.2121 1.5138 C 0 0 0 0 0 0 - 0.7186 -2.8883 0.2873 N 0 3 0 0 0 0 - 1.3172 -3.6655 0.0495 H 0 0 0 0 0 0 - 0.0792 -2.7118 -0.4724 H 0 0 0 0 0 0 - 1.2824 -2.0669 0.4501 H 0 0 0 0 0 0 - -0.9549 -4.4051 1.2414 C 0 0 0 0 0 0 - -0.1652 -5.5376 0.9121 O 0 0 0 0 0 0 - -0.6181 -6.0614 0.2368 H 0 0 0 0 0 0 - -1.8015 -4.6966 2.4784 C 0 0 0 0 0 0 - -2.6998 -5.7652 2.2090 O 0 0 0 0 0 0 - -3.2420 -5.5442 1.4395 H 0 0 0 0 0 0 - -2.5097 -3.9111 5.2971 N 0 3 0 0 0 0 - -2.3470 -4.9053 5.3636 H 0 0 0 0 0 0 - -1.6295 -3.4337 5.1730 H 0 0 0 0 0 0 - -2.9528 -3.5856 6.1426 H 0 0 0 0 0 0 - -2.5896 -3.4457 2.8624 C 0 0 0 0 0 0 - -1.6901 -2.3388 3.0754 O 0 0 0 0 0 0 - -2.0804 2.1928 -1.0994 C 0 0 0 0 0 0 - -2.0354 3.6507 -1.3559 N 0 3 0 0 0 0 - -2.8471 3.9237 -1.8891 H 0 0 0 0 0 0 - -2.0279 4.1470 -0.4769 H 0 0 0 0 0 0 - -1.2003 3.8752 -1.8756 H 0 0 0 0 0 0 - -2.9425 1.9054 0.1246 C 0 0 0 0 0 0 - -2.9961 0.4096 0.4019 C 0 0 0 0 0 0 - -3.8320 0.2033 1.5761 N 0 3 0 0 0 0 - -3.8289 -0.7746 1.8236 H 0 0 0 0 0 0 - -3.4708 0.7468 2.3462 H 0 0 0 0 0 0 - -4.7757 0.4956 1.3721 H 0 0 0 0 0 0 - -1.5849 -0.1237 0.6375 C 0 0 0 0 0 0 - -1.6416 -1.5445 0.8711 O 0 0 0 0 0 0 - -0.6866 0.1588 -0.5747 C 0 0 0 0 0 0 - 0.6590 -0.2617 -0.2795 O 0 0 0 0 0 0 - -0.6652 1.6458 -0.9196 C 0 0 0 0 0 0 - 0.0748 1.8445 -2.1168 O 0 0 0 0 0 0 - -0.3587 1.3792 -2.8454 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --177.71133569 - -> <CHROM.1> --56.05931896,169.85542150,53.03807231,-144.20885954,67.67373242,-84.43960772 -48.15639987,-64.08431687,53.75078448,-168.36919339,-132.78332886,61.82700498 --87.93941611,-131.62858254,175.67713141,-143.71768136,-56.38446167,-83.93195231 --175.80224477,-134.27179688,-67.68095498,-60.11472243,1.58640723,-0.43770050 -1.46212898,0.23501452,-0.27699952,-0.66923648 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --34.1742 - -> <SCORE.INTER> --44.3045 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --8.17975 - -> <SCORE.INTER.REPUL> -0.364086 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --32.7138 - -> <SCORE.INTER.norm> --1.05487 - -> <SCORE.INTRA> -10.3349 - -> <SCORE.INTRA.DIHEDRAL> -11.6591 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.235787 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -5.30702 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.246068 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.204541 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.160948 - -> <SCORE.SYSTEM.VDW> --0.285015 - -> <SCORE.SYSTEM.norm> --0.00487002 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.813671 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 3.3556 -3.2395 3.3963 O 0 0 0 0 0 0 - 4.2212 -3.2611 2.9665 H 0 0 0 0 0 0 - 2.3298 -3.2482 2.4014 C 0 0 0 0 0 0 - 2.3844 -2.0343 1.4751 C 0 0 0 0 0 0 - 1.2572 -2.0145 0.6041 O 0 0 0 0 0 0 - 2.2983 -0.6916 2.1831 C 0 0 0 0 0 0 - 3.5435 -0.4845 2.8538 O 0 0 0 0 0 0 - 2.0217 0.1928 0.9818 C 0 0 0 0 0 0 - 3.1611 0.3096 0.1230 O 0 0 0 0 0 0 - 3.3559 -0.5509 -0.2733 H 0 0 0 0 0 0 - 0.9367 -0.6551 0.3075 C 0 0 0 0 0 0 - 3.4662 -0.0411 4.1785 C 0 0 0 0 0 0 - 3.0452 1.4347 4.1944 C 0 0 0 0 0 0 - 3.9501 2.2328 3.3257 N 0 3 0 0 0 0 - 4.8680 2.2723 3.7426 H 0 0 0 0 0 0 - 4.0123 1.7997 2.4162 H 0 0 0 0 0 0 - 3.5838 3.1683 3.2285 H 0 0 0 0 0 0 - 3.0122 1.9769 5.6270 C 0 0 0 0 0 0 - 1.9183 1.4026 6.3299 O 0 0 0 0 0 0 - 1.2383 1.1283 5.6996 H 0 0 0 0 0 0 - 4.3176 1.6667 6.3658 C 0 0 0 0 0 0 - 5.3898 2.4180 5.8108 O 0 0 0 0 0 0 - 5.2507 3.3585 5.9888 H 0 0 0 0 0 0 - 4.6213 0.1745 6.2668 C 0 0 0 0 0 0 - 4.6894 -0.2160 4.8815 O 0 0 0 0 0 0 - 5.9313 -0.2155 6.9285 C 0 0 0 0 0 0 - 7.1010 0.3127 6.1918 N 0 3 0 0 0 0 - 7.2839 -0.2700 5.3889 H 0 0 0 0 0 0 - 6.9083 1.2547 5.8860 H 0 0 0 0 0 0 - 7.9073 0.3136 6.7983 H 0 0 0 0 0 0 - -4.8329 -2.7617 4.4710 C 0 0 0 0 0 0 - -2.2183 -2.2757 1.8914 C 0 0 0 0 0 0 - -1.8504 -3.7221 1.5694 C 0 0 0 0 0 0 - -1.1684 -3.7977 0.2553 N 0 3 0 0 0 0 - -1.6912 -3.2677 -0.4264 H 0 0 0 0 0 0 - -0.2385 -3.4159 0.3366 H 0 0 0 0 0 0 - -1.1117 -4.7616 -0.0393 H 0 0 0 0 0 0 - -3.1030 -4.5876 1.5380 C 0 0 0 0 0 0 - -2.7406 -5.9416 1.3150 O 0 0 0 0 0 0 - -2.3820 -6.0366 0.4217 H 0 0 0 0 0 0 - -3.8490 -4.4549 2.8638 C 0 0 0 0 0 0 - -5.0556 -5.2056 2.8172 O 0 0 0 0 0 0 - -5.6129 -4.8755 2.0993 H 0 0 0 0 0 0 - -4.6198 -1.3808 4.9615 N 0 3 0 0 0 0 - -4.4240 -0.7725 4.1798 H 0 0 0 0 0 0 - -5.4504 -1.0611 5.4368 H 0 0 0 0 0 0 - -3.8401 -1.3680 5.6010 H 0 0 0 0 0 0 - -4.1675 -2.9839 3.1240 C 0 0 0 0 0 0 - -2.9546 -2.2038 3.1094 O 0 0 0 0 0 0 - -2.3663 2.0212 -1.1216 C 0 0 0 0 0 0 - -2.2012 3.4789 -1.3244 N 0 3 0 0 0 0 - -1.3124 3.6585 -1.7665 H 0 0 0 0 0 0 - -2.9453 3.8232 -1.9133 H 0 0 0 0 0 0 - -2.2342 3.9485 -0.4322 H 0 0 0 0 0 0 - -3.7053 1.7368 -0.4505 C 0 0 0 0 0 0 - -3.8878 0.2412 -0.2335 C 0 0 0 0 0 0 - -5.1799 0.0378 0.4062 N 0 3 0 0 0 0 - -5.1108 -0.7179 1.0709 H 0 0 0 0 0 0 - -5.4555 0.8829 0.8844 H 0 0 0 0 0 0 - -5.8688 -0.1920 -0.2939 H 0 0 0 0 0 0 - -2.7569 -0.2967 0.6401 C 0 0 0 0 0 0 - -2.9213 -1.7172 0.8172 O 0 0 0 0 0 0 - -1.3917 -0.0172 -0.0035 C 0 0 0 0 0 0 - -0.3464 -0.4419 0.8918 O 0 0 0 0 0 0 - -1.2056 1.4697 -0.2953 C 0 0 0 0 0 0 - 0.0129 1.6658 -1.0007 O 0 0 0 0 0 0 - 0.2368 2.6066 -1.0032 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --69.19329487 - -> <CHROM.1> --61.49114317,-173.43522413,-133.78346188,-73.49838146,65.87748578,-121.92856510 --68.67274254,-24.68960565,66.92197038,-68.91649263,-79.02641238,155.82456746 -23.23374498,-149.92798495,-47.70108327,-67.35681522,-59.74154062,179.85657382 --143.29833790,-161.70610501,160.65413388,71.09901091,0.17330320,-0.75308921 -2.39949947,0.00960520,0.50922420,2.48841712 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --33.9966 - -> <SCORE.INTER> --41.4399 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --8.21012 - -> <SCORE.INTER.REPUL> -1.49078 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --35.3794 - -> <SCORE.INTER.norm> --0.986665 - -> <SCORE.INTRA> -7.43296 - -> <SCORE.INTRA.DIHEDRAL> -13.2434 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.729683 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -3.29219 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.176975 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.0103458 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.529722 - -> <SCORE.SYSTEM.VDW> --0.254515 - -> <SCORE.SYSTEM.norm> -0.000246329 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.809443 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 1.5428 -4.1089 1.4788 O 0 0 0 0 0 0 - 2.2354 -4.7216 1.1972 H 0 0 0 0 0 0 - 2.1415 -2.9255 2.0109 C 0 0 0 0 0 0 - 2.1541 -1.7634 1.0189 C 0 0 0 0 0 0 - 0.9764 -1.7728 0.2174 O 0 0 0 0 0 0 - 2.1272 -0.3839 1.6574 C 0 0 0 0 0 0 - 3.4133 -0.1604 2.2399 O 0 0 0 0 0 0 - 1.7886 0.4396 0.4289 C 0 0 0 0 0 0 - 2.8750 0.4934 -0.5018 O 0 0 0 0 0 0 - 3.0198 -0.3851 -0.8797 H 0 0 0 0 0 0 - 0.6546 -0.4264 -0.1323 C 0 0 0 0 0 0 - 3.4913 0.8601 3.1938 C 0 0 0 0 0 0 - 4.0590 0.2892 4.5004 C 0 0 0 0 0 0 - 3.2692 -0.8967 4.9249 N 0 3 0 0 0 0 - 2.6670 -0.6420 5.6933 H 0 0 0 0 0 0 - 2.7080 -1.2220 4.1516 H 0 0 0 0 0 0 - 3.8966 -1.6312 5.2177 H 0 0 0 0 0 0 - 4.0995 1.3629 5.5926 C 0 0 0 0 0 0 - 5.1055 2.3190 5.2854 O 0 0 0 0 0 0 - 4.9917 3.0983 5.8464 H 0 0 0 0 0 0 - 2.7455 2.0666 5.7265 C 0 0 0 0 0 0 - 1.7741 1.1722 6.2542 O 0 0 0 0 0 0 - 0.9668 1.6612 6.4659 H 0 0 0 0 0 0 - 2.2954 2.5776 4.3608 C 0 0 0 0 0 0 - 2.2340 1.4808 3.4284 O 0 0 0 0 0 0 - 0.9314 3.2444 4.3904 C 0 0 0 0 0 0 - 0.6875 4.0574 3.1783 N 0 3 0 0 0 0 - 0.6563 3.4549 2.3698 H 0 0 0 0 0 0 - -0.1927 4.5420 3.2699 H 0 0 0 0 0 0 - 1.4323 4.7293 3.0693 H 0 0 0 0 0 0 - -5.2777 -2.2448 4.1863 C 0 0 0 0 0 0 - -2.4449 -2.0747 1.8044 C 0 0 0 0 0 0 - -2.0668 -3.5496 1.6913 C 0 0 0 0 0 0 - -1.2749 -3.7834 0.4602 N 0 3 0 0 0 0 - -1.2391 -4.7732 0.2658 H 0 0 0 0 0 0 - -1.7081 -3.3042 -0.3144 H 0 0 0 0 0 0 - -0.3377 -3.4321 0.5913 H 0 0 0 0 0 0 - -3.3216 -4.4117 1.6551 C 0 0 0 0 0 0 - -2.9564 -5.7830 1.6284 O 0 0 0 0 0 0 - -2.5133 -6.0151 2.4563 H 0 0 0 0 0 0 - -4.1777 -4.1199 2.8855 C 0 0 0 0 0 0 - -5.3841 -4.8699 2.8244 O 0 0 0 0 0 0 - -5.2115 -5.7807 3.0999 H 0 0 0 0 0 0 - -4.3833 -2.0845 5.3557 N 0 3 0 0 0 0 - -3.4856 -1.7398 5.0480 H 0 0 0 0 0 0 - -4.7918 -1.4278 6.0037 H 0 0 0 0 0 0 - -4.2628 -2.9762 5.8112 H 0 0 0 0 0 0 - -4.5010 -2.6280 2.9387 C 0 0 0 0 0 0 - -3.2828 -1.8562 2.9363 O 0 0 0 0 0 0 - -2.8969 2.0369 -1.4916 C 0 0 0 0 0 0 - -2.8650 3.4934 -1.7580 N 0 3 0 0 0 0 - -1.9358 3.7629 -2.0437 H 0 0 0 0 0 0 - -3.5205 3.7156 -2.4928 H 0 0 0 0 0 0 - -3.1178 3.9943 -0.9195 H 0 0 0 0 0 0 - -4.1757 1.6714 -0.7465 C 0 0 0 0 0 0 - -4.2211 0.1763 -0.4637 C 0 0 0 0 0 0 - -5.4615 -0.1061 0.2447 N 0 3 0 0 0 0 - -5.7009 0.6797 0.8302 H 0 0 0 0 0 0 - -6.2015 -0.2664 -0.4230 H 0 0 0 0 0 0 - -5.3418 -0.9279 0.8172 H 0 0 0 0 0 0 - -3.0109 -0.2286 0.3747 C 0 0 0 0 0 0 - -3.0464 -1.6491 0.6140 O 0 0 0 0 0 0 - -1.7043 0.1353 -0.3440 C 0 0 0 0 0 0 - -0.5879 -0.1631 0.5157 O 0 0 0 0 0 0 - -1.6580 1.6188 -0.7014 C 0 0 0 0 0 0 - -0.4932 1.8851 -1.4714 O 0 0 0 0 0 0 - -0.5497 1.4161 -2.3153 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --51.83620468 - -> <CHROM.1> -100.39695500,35.61458169,-162.28034708,124.19045364,67.37489029,-117.61836387 --104.33746954,166.45006277,171.02720854,163.73699652,64.64418856,80.93912716 -32.30309341,-158.15862686,-165.14310896,65.11169676,79.35047107,166.40347919 --33.04935463,-151.03590894,154.57385403,-57.52380014,-0.49744420,-0.50741659 -1.97185460,-0.18566498,0.52974751,2.52125765 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --33.0976 - -> <SCORE.INTER> --43.5939 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --8.33721 - -> <SCORE.INTER.REPUL> -1.65973 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --37.946 - -> <SCORE.INTER.norm> --1.03795 - -> <SCORE.INTRA> -10.3431 - -> <SCORE.INTRA.DIHEDRAL> -22.2286 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --1.12528 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.00651704 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -3.02215 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.246264 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.153163 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.447775 - -> <SCORE.SYSTEM.VDW> --0.070725 - -> <SCORE.SYSTEM.norm> -0.00364673 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.788039 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.7522 -2.8339 3.1281 O 0 0 0 0 0 0 - 3.0299 -2.9082 4.0510 H 0 0 0 0 0 0 - 2.6626 -1.4540 2.7677 C 0 0 0 0 0 0 - 2.3240 -1.2416 1.2929 C 0 0 0 0 0 0 - 0.9851 -1.6451 1.0205 O 0 0 0 0 0 0 - 2.3474 0.2092 0.8391 C 0 0 0 0 0 0 - 3.7167 0.6162 0.7881 O 0 0 0 0 0 0 - 1.6381 0.0526 -0.4930 C 0 0 0 0 0 0 - 2.4412 -0.6397 -1.4547 O 0 0 0 0 0 0 - 3.3042 -0.2086 -1.5246 H 0 0 0 0 0 0 - 0.4740 -0.8360 -0.0391 C 0 0 0 0 0 0 - 4.1097 1.5830 1.7199 C 0 0 0 0 0 0 - 5.5753 1.9622 1.4682 C 0 0 0 0 0 0 - 6.4224 0.7405 1.4483 N 0 3 0 0 0 0 - 5.9562 0.0167 0.9224 H 0 0 0 0 0 0 - 7.3091 0.9525 1.0151 H 0 0 0 0 0 0 - 6.5771 0.4234 2.3939 H 0 0 0 0 0 0 - 6.0640 2.9729 2.5108 C 0 0 0 0 0 0 - 5.4429 4.2312 2.2840 O 0 0 0 0 0 0 - 4.4919 4.1542 2.4405 H 0 0 0 0 0 0 - 5.7525 2.4950 3.9324 C 0 0 0 0 0 0 - 6.5445 1.3592 4.2563 O 0 0 0 0 0 0 - 7.4604 1.6350 4.3996 H 0 0 0 0 0 0 - 4.2711 2.1456 4.0435 C 0 0 0 0 0 0 - 3.9331 1.1469 3.0614 O 0 0 0 0 0 0 - 3.8829 1.6092 5.4101 C 0 0 0 0 0 0 - 3.6594 2.6976 6.3875 N 0 3 0 0 0 0 - 4.4604 3.3106 6.3972 H 0 0 0 0 0 0 - 2.8385 3.2220 6.1249 H 0 0 0 0 0 0 - 3.5268 2.3018 7.3061 H 0 0 0 0 0 0 - -5.2739 -2.2678 4.2748 C 0 0 0 0 0 0 - -2.3148 -2.1515 2.0484 C 0 0 0 0 0 0 - -1.8951 -3.6194 2.0401 C 0 0 0 0 0 0 - -1.0287 -3.8989 0.8702 N 0 3 0 0 0 0 - -1.5484 -3.7372 0.0201 H 0 0 0 0 0 0 - -0.2251 -3.2899 0.8938 H 0 0 0 0 0 0 - -0.7230 -4.8605 0.9000 H 0 0 0 0 0 0 - -3.1244 -4.5164 1.9830 C 0 0 0 0 0 0 - -2.7250 -5.8765 2.0543 O 0 0 0 0 0 0 - -2.2296 -6.1095 1.2569 H 0 0 0 0 0 0 - -4.0562 -4.1809 3.1454 C 0 0 0 0 0 0 - -5.2385 -4.9660 3.0598 O 0 0 0 0 0 0 - -5.0132 -5.9003 3.1656 H 0 0 0 0 0 0 - -4.4664 -2.1191 5.5072 N 0 3 0 0 0 0 - -3.5293 -1.8334 5.2630 H 0 0 0 0 0 0 - -4.8867 -1.4209 6.1022 H 0 0 0 0 0 0 - -4.4326 -3.0010 5.9952 H 0 0 0 0 0 0 - -4.4182 -2.6977 3.0960 C 0 0 0 0 0 0 - -3.2210 -1.8940 3.1177 O 0 0 0 0 0 0 - -3.2160 1.8417 -1.3376 C 0 0 0 0 0 0 - -3.3525 3.2896 -1.6177 N 0 3 0 0 0 0 - -2.4369 3.6988 -1.7275 H 0 0 0 0 0 0 - -3.8830 3.4196 -2.4665 H 0 0 0 0 0 0 - -3.8311 3.7369 -0.8505 H 0 0 0 0 0 0 - -4.4049 1.3555 -0.5165 C 0 0 0 0 0 0 - -4.2768 -0.1319 -0.2190 C 0 0 0 0 0 0 - -5.4384 -0.5320 0.5625 N 0 3 0 0 0 0 - -6.2731 -0.4154 0.0082 H 0 0 0 0 0 0 - -5.3456 -1.5003 0.8320 H 0 0 0 0 0 0 - -5.5009 0.0424 1.3894 H 0 0 0 0 0 0 - -2.9851 -0.3961 0.5512 C 0 0 0 0 0 0 - -2.8575 -1.8089 0.8041 O 0 0 0 0 0 0 - -1.7669 0.0919 -0.2451 C 0 0 0 0 0 0 - -0.5783 -0.0759 0.5509 O 0 0 0 0 0 0 - -1.8971 1.5668 -0.6171 C 0 0 0 0 0 0 - -0.8124 1.9421 -1.4556 O 0 0 0 0 0 0 - -0.8237 1.4035 -2.2588 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -175.85064711 - -> <CHROM.1> -175.94129697,69.26703280,-112.92426720,-176.55126839,-52.98454532,-139.32033024 -43.01258536,65.50968348,72.90290324,81.84173205,-52.41292473,76.58812821 -30.84906997,-165.03786825,-62.63869573,-66.61013580,64.28658605,151.93848235 -64.09530982,-142.49585136,124.91723359,-62.32083483,0.15380335,-0.39521671 -1.73750366,-0.22666708,0.37945681,2.37474137 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --32.2652 - -> <SCORE.INTER> --37.8103 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.25107 - -> <SCORE.INTER.REPUL> -0.0652486 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --34.6829 - -> <SCORE.INTER.norm> --0.900245 - -> <SCORE.INTRA> -5.66406 - -> <SCORE.INTRA.DIHEDRAL> -11.9093 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.249425 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -0.557447 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.134859 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.118983 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.217536 - -> <SCORE.SYSTEM.VDW> --0.227751 - -> <SCORE.SYSTEM.norm> --0.00283293 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.768219 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -1.1919 -6.1625 1.7590 O 0 0 0 0 0 0 - -0.3953 -6.2531 2.2991 H 0 0 0 0 0 0 - -1.2167 -4.8645 1.1616 C 0 0 0 0 0 0 - -1.6336 -3.7648 2.1370 C 0 0 0 0 0 0 - -1.1090 -2.5046 1.7292 O 0 0 0 0 0 0 - -3.1311 -3.5109 2.2047 C 0 0 0 0 0 0 - -3.7189 -4.6179 2.8919 O 0 0 0 0 0 0 - -3.1139 -2.1868 2.9451 C 0 0 0 0 0 0 - -2.7109 -2.3363 4.3105 O 0 0 0 0 0 0 - -2.9531 -3.2188 4.6236 H 0 0 0 0 0 0 - -2.0138 -1.4809 2.1438 C 0 0 0 0 0 0 - -5.0890 -4.5233 3.1587 C 0 0 0 0 0 0 - -5.4652 -5.5430 4.2422 C 0 0 0 0 0 0 - -5.0030 -6.9001 3.8483 N 0 3 0 0 0 0 - -5.5183 -7.2086 3.0376 H 0 0 0 0 0 0 - -4.0181 -6.8700 3.6292 H 0 0 0 0 0 0 - -5.1585 -7.5427 4.6110 H 0 0 0 0 0 0 - -6.9722 -5.5159 4.5169 C 0 0 0 0 0 0 - -7.3141 -4.3096 5.1866 O 0 0 0 0 0 0 - -8.2760 -4.2418 5.2578 H 0 0 0 0 0 0 - -7.7734 -5.6263 3.2160 C 0 0 0 0 0 0 - -7.6192 -6.9213 2.6493 O 0 0 0 0 0 0 - -8.1024 -6.9668 1.8126 H 0 0 0 0 0 0 - -7.2967 -4.5654 2.2280 C 0 0 0 0 0 0 - -5.8830 -4.7189 1.9958 O 0 0 0 0 0 0 - -8.0027 -4.6367 0.8855 C 0 0 0 0 0 0 - -8.6371 -3.3490 0.5259 N 0 3 0 0 0 0 - -9.3556 -3.1287 1.1989 H 0 0 0 0 0 0 - -7.9406 -2.6191 0.5274 H 0 0 0 0 0 0 - -9.0470 -3.4218 -0.3931 H 0 0 0 0 0 0 - 3.8000 1.5775 2.4520 C 0 0 0 0 0 0 - 1.5006 -0.3418 0.2712 C 0 0 0 0 0 0 - 1.9421 -1.7733 0.5660 C 0 0 0 0 0 0 - 0.8797 -2.7293 0.1724 N 0 3 0 0 0 0 - 0.3536 -2.3486 -0.6004 H 0 0 0 0 0 0 - 1.2997 -3.6033 -0.1051 H 0 0 0 0 0 0 - 0.2619 -2.8867 0.9550 H 0 0 0 0 0 0 - 2.2414 -1.9350 2.0503 C 0 0 0 0 0 0 - 2.7244 -3.2464 2.2985 O 0 0 0 0 0 0 - 2.0415 -3.8910 2.0667 H 0 0 0 0 0 0 - 3.2820 -0.9022 2.4773 C 0 0 0 0 0 0 - 3.5160 -1.0009 3.8762 O 0 0 0 0 0 0 - 2.6725 -0.9626 4.3474 H 0 0 0 0 0 0 - 5.1004 1.3016 1.7994 N 0 3 0 0 0 0 - 5.7631 2.0200 2.0525 H 0 0 0 0 0 0 - 5.4451 0.4034 2.1037 H 0 0 0 0 0 0 - 4.9788 1.2938 0.7983 H 0 0 0 0 0 0 - 2.7781 0.4990 2.1370 C 0 0 0 0 0 0 - 2.4770 0.5896 0.7295 O 0 0 0 0 0 0 - -2.7617 2.4766 -0.6857 C 0 0 0 0 0 0 - -3.7832 3.0498 -1.5920 N 0 3 0 0 0 0 - -3.5697 4.0197 -1.7690 H 0 0 0 0 0 0 - -3.7833 2.5409 -2.4637 H 0 0 0 0 0 0 - -4.6928 2.9787 -1.1614 H 0 0 0 0 0 0 - -1.4086 2.4333 -1.3867 C 0 0 0 0 0 0 - -0.3484 1.8439 -0.4671 C 0 0 0 0 0 0 - 0.9142 1.8320 -1.1921 N 0 3 0 0 0 0 - 1.6727 1.6812 -0.5443 H 0 0 0 0 0 0 - 0.9028 1.0896 -1.8760 H 0 0 0 0 0 0 - 1.0417 2.7170 -1.6591 H 0 0 0 0 0 0 - -0.7513 0.4308 -0.0520 C 0 0 0 0 0 0 - 0.2429 -0.1091 0.8404 O 0 0 0 0 0 0 - -2.1167 0.4378 0.6493 C 0 0 0 0 0 0 - -2.5141 -0.9173 0.9333 O 0 0 0 0 0 0 - -3.1895 1.0848 -0.2232 C 0 0 0 0 0 0 - -4.4029 1.1819 0.5108 O 0 0 0 0 0 0 - -5.1017 1.5232 -0.0642 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --63.82784920 - -> <CHROM.1> --77.02395628,154.71756389,174.84414258,-162.81857753,-28.51777487,-112.23938127 --66.48956677,172.79516218,-177.88564242,124.34879150,-63.27474413,54.15335207 --178.22461121,-128.18471588,29.78558846,-62.25910473,-52.08825376,-66.35981926 -165.11796308,-66.66692167,85.08139192,62.50338390,-2.02159559,-1.98633275 -1.66611565,-2.54913949,-0.13572371,-0.52767494 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --32.2056 - -> <SCORE.INTER> --41.7482 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --8.25917 - -> <SCORE.INTER.REPUL> -0.635229 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --31.2431 - -> <SCORE.INTER.norm> --0.994004 - -> <SCORE.INTRA> -8.82268 - -> <SCORE.INTRA.DIHEDRAL> -11.756 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.975758 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.0411636 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -6.05647 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.210064 - -> <SCORE.RESTR> -0.817919 - -> <SCORE.RESTR.CAVITY> -0.817919 - -> <SCORE.RESTR.norm> -0.0194743 - -> <SCORE.SYSTEM> --0.0979938 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.205447 - -> <SCORE.SYSTEM.VDW> --0.200717 - -> <SCORE.SYSTEM.norm> --0.00233319 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.766799 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 3.0508 -1.9820 0.8154 O 0 0 0 0 0 0 - 3.5858 -1.2805 1.2106 H 0 0 0 0 0 0 - 3.1006 -1.8735 -0.6087 C 0 0 0 0 0 0 - 2.5537 -0.5442 -1.1269 C 0 0 0 0 0 0 - 1.1828 -0.6719 -1.4927 O 0 0 0 0 0 0 - 2.5351 0.5775 -0.1007 C 0 0 0 0 0 0 - 3.8889 0.9874 0.1051 O 0 0 0 0 0 0 - 1.6363 1.5552 -0.8342 C 0 0 0 0 0 0 - 2.2784 2.1244 -1.9799 O 0 0 0 0 0 0 - 2.4451 1.4316 -2.6339 H 0 0 0 0 0 0 - 0.5361 0.5821 -1.2743 C 0 0 0 0 0 0 - 4.2639 1.2409 1.4289 C 0 0 0 0 0 0 - 5.7948 1.2190 1.5343 C 0 0 0 0 0 0 - 6.3270 -0.0501 0.9718 N 0 3 0 0 0 0 - 7.3348 -0.0099 0.9460 H 0 0 0 0 0 0 - 6.0362 -0.8235 1.5516 H 0 0 0 0 0 0 - 5.9710 -0.1785 0.0362 H 0 0 0 0 0 0 - 6.2448 1.4284 2.9838 C 0 0 0 0 0 0 - 5.9916 2.7718 3.3733 O 0 0 0 0 0 0 - 5.0509 2.9672 3.2644 H 0 0 0 0 0 0 - 5.5155 0.4722 3.9326 C 0 0 0 0 0 0 - 5.9358 -0.8668 3.7036 O 0 0 0 0 0 0 - 6.8196 -0.9954 4.0750 H 0 0 0 0 0 0 - 4.0088 0.5885 3.7205 C 0 0 0 0 0 0 - 3.6902 0.3147 2.3422 O 0 0 0 0 0 0 - 3.2064 -0.3672 4.5858 C 0 0 0 0 0 0 - 2.7582 -1.5558 3.8267 N 0 3 0 0 0 0 - 1.7608 -1.5070 3.6835 H 0 0 0 0 0 0 - 3.2249 -1.5793 2.9325 H 0 0 0 0 0 0 - 2.9836 -2.3907 4.3465 H 0 0 0 0 0 0 - -4.0845 -3.6368 4.0534 C 0 0 0 0 0 0 - -1.6458 -1.7703 1.9807 C 0 0 0 0 0 0 - -0.5982 -2.8490 1.7163 C 0 0 0 0 0 0 - 0.2304 -2.4830 0.5429 N 0 3 0 0 0 0 - 0.3031 -1.4780 0.4823 H 0 0 0 0 0 0 - 1.1516 -2.8810 0.6444 H 0 0 0 0 0 0 - -0.1997 -2.8405 -0.2974 H 0 0 0 0 0 0 - -1.2769 -4.1873 1.4567 C 0 0 0 0 0 0 - -0.2923 -5.1959 1.2895 O 0 0 0 0 0 0 - 0.2390 -5.2646 2.0948 H 0 0 0 0 0 0 - -2.1897 -4.5336 2.6309 C 0 0 0 0 0 0 - -2.8800 -5.7479 2.3653 O 0 0 0 0 0 0 - -2.2434 -6.4336 2.1211 H 0 0 0 0 0 0 - -3.3684 -3.3469 5.3168 N 0 3 0 0 0 0 - -3.9712 -3.5526 6.1002 H 0 0 0 0 0 0 - -2.5387 -3.9184 5.3715 H 0 0 0 0 0 0 - -3.1081 -2.3728 5.3395 H 0 0 0 0 0 0 - -3.1966 -3.4047 2.8433 C 0 0 0 0 0 0 - -2.5053 -2.1561 3.0500 O 0 0 0 0 0 0 - -3.6372 2.0043 -1.2195 C 0 0 0 0 0 0 - -3.9562 3.4258 -1.4859 N 0 3 0 0 0 0 - -3.5201 3.7123 -2.3493 H 0 0 0 0 0 0 - -4.9566 3.5378 -1.5610 H 0 0 0 0 0 0 - -3.6102 3.9957 -0.7288 H 0 0 0 0 0 0 - -4.4610 1.4974 -0.0411 C 0 0 0 0 0 0 - -4.1416 0.0369 0.2459 C 0 0 0 0 0 0 - -4.9582 -0.3846 1.3753 N 0 3 0 0 0 0 - -4.7310 0.1762 2.1825 H 0 0 0 0 0 0 - -5.9345 -0.2668 1.1474 H 0 0 0 0 0 0 - -4.7754 -1.3556 1.5781 H 0 0 0 0 0 0 - -2.6555 -0.1153 0.5615 C 0 0 0 0 0 0 - -2.3561 -1.5038 0.8041 O 0 0 0 0 0 0 - -1.7963 0.3961 -0.6031 C 0 0 0 0 0 0 - -0.4057 0.3357 -0.2325 O 0 0 0 0 0 0 - -2.1407 1.8401 -0.9592 C 0 0 0 0 0 0 - -1.4134 2.2297 -2.1167 O 0 0 0 0 0 0 - -1.6977 1.6961 -2.8716 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -45.95191933 - -> <CHROM.1> --60.66608022,-95.14532978,-138.12212072,161.87949544,65.44916927,-111.68695169 -173.41417130,57.53443374,74.92081057,-100.94479844,-109.12994880,76.80436846 --177.34472397,-139.80493179,30.87512227,60.58478798,52.44962690,-171.21060966 --60.83666329,-129.65915086,170.72736069,-57.85919164,0.51404926,-0.58912145 -1.18814648,-0.14754940,0.22569859,2.44608994 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --31.7654 - -> <SCORE.INTER> --34.1374 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.67419 - -> <SCORE.INTER.REPUL> -0.961978 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --34.0551 - -> <SCORE.INTER.norm> --0.812796 - -> <SCORE.INTRA> -1.99763 - -> <SCORE.INTRA.DIHEDRAL> -19.6041 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --2.94794 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -2.21857 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.0475627 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.374352 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -1.03167 - -> <SCORE.SYSTEM.POLAR> --0.0568771 - -> <SCORE.SYSTEM.VDW> -0.0518996 - -> <SCORE.SYSTEM.norm> -0.00891314 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.75632 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.7521 -3.8955 3.3097 O 0 0 0 0 0 0 - 2.6287 -3.1356 3.8944 H 0 0 0 0 0 0 - 1.8378 -3.8073 2.2150 C 0 0 0 0 0 0 - 2.0498 -2.5605 1.3575 C 0 0 0 0 0 0 - 0.9641 -2.3812 0.4526 O 0 0 0 0 0 0 - 2.0732 -1.2532 2.1334 C 0 0 0 0 0 0 - 3.3067 -1.2093 2.8543 O 0 0 0 0 0 0 - 1.9330 -0.2860 0.9729 C 0 0 0 0 0 0 - 3.1099 -0.2442 0.1591 O 0 0 0 0 0 0 - 3.8565 0.0703 0.6875 H 0 0 0 0 0 0 - 0.7941 -0.9829 0.2192 C 0 0 0 0 0 0 - 3.6775 0.0372 3.3701 C 0 0 0 0 0 0 - 4.8584 -0.1446 4.3333 C 0 0 0 0 0 0 - 4.5262 -1.1663 5.3609 N 0 3 0 0 0 0 - 5.3375 -1.3431 5.9339 H 0 0 0 0 0 0 - 3.7724 -0.8280 5.9408 H 0 0 0 0 0 0 - 4.2426 -2.0213 4.9055 H 0 0 0 0 0 0 - 5.2532 1.1916 4.9705 C 0 0 0 0 0 0 - 5.8606 2.0260 3.9931 O 0 0 0 0 0 0 - 5.2732 2.1082 3.2294 H 0 0 0 0 0 0 - 4.0337 1.9018 5.5662 C 0 0 0 0 0 0 - 3.5503 1.1884 6.6974 O 0 0 0 0 0 0 - 4.1773 1.2796 7.4282 H 0 0 0 0 0 0 - 2.9365 2.0098 4.5110 C 0 0 0 0 0 0 - 2.6006 0.6961 4.0238 O 0 0 0 0 0 0 - 1.6649 2.6554 5.0328 C 0 0 0 0 0 0 - 0.9892 3.4638 3.9937 N 0 3 0 0 0 0 - 0.8697 2.9081 3.1603 H 0 0 0 0 0 0 - 0.0860 3.7595 4.3323 H 0 0 0 0 0 0 - 1.5511 4.2742 3.7807 H 0 0 0 0 0 0 - -6.8995 -2.7880 2.5420 C 0 0 0 0 0 0 - -3.2892 -2.0291 2.1996 C 0 0 0 0 0 0 - -2.6715 -3.3884 2.5185 C 0 0 0 0 0 0 - -1.2838 -3.4555 2.0015 N 0 3 0 0 0 0 - -0.6551 -3.6940 2.7543 H 0 0 0 0 0 0 - -1.2271 -4.1587 1.2808 H 0 0 0 0 0 0 - -1.0241 -2.5587 1.6175 H 0 0 0 0 0 0 - -3.4985 -4.5014 1.8891 C 0 0 0 0 0 0 - -2.9591 -5.7617 2.2570 O 0 0 0 0 0 0 - -2.9592 -5.8437 3.2207 H 0 0 0 0 0 0 - -4.9466 -4.3916 2.3613 C 0 0 0 0 0 0 - -5.7398 -5.3849 1.7243 O 0 0 0 0 0 0 - -6.6372 -5.3599 2.0836 H 0 0 0 0 0 0 - -7.3855 -1.4216 2.2423 N 0 3 0 0 0 0 - -6.8506 -0.7500 2.7734 H 0 0 0 0 0 0 - -7.2766 -1.2349 1.2568 H 0 0 0 0 0 0 - -8.3598 -1.3492 2.4929 H 0 0 0 0 0 0 - -5.4887 -3.0043 2.0227 C 0 0 0 0 0 0 - -4.6527 -1.9877 2.6120 O 0 0 0 0 0 0 - -2.3334 1.7054 -1.4947 C 0 0 0 0 0 0 - -2.0646 3.1170 -1.8531 N 0 3 0 0 0 0 - -1.1684 3.1829 -2.3117 H 0 0 0 0 0 0 - -2.7862 3.4494 -2.4757 H 0 0 0 0 0 0 - -2.0567 3.6808 -1.0165 H 0 0 0 0 0 0 - -3.6843 1.5931 -0.7970 C 0 0 0 0 0 0 - -3.9731 0.1467 -0.4205 C 0 0 0 0 0 0 - -5.2716 0.1079 0.2372 N 0 3 0 0 0 0 - -5.5042 1.0289 0.5769 H 0 0 0 0 0 0 - -5.9738 -0.1953 -0.4215 H 0 0 0 0 0 0 - -5.2366 -0.5373 1.0118 H 0 0 0 0 0 0 - -2.8775 -0.3754 0.5060 C 0 0 0 0 0 0 - -3.1432 -1.7529 0.8349 O 0 0 0 0 0 0 - -1.5006 -0.2670 -0.1638 C 0 0 0 0 0 0 - -0.4820 -0.6683 0.7722 O 0 0 0 0 0 0 - -1.2094 1.1625 -0.6138 C 0 0 0 0 0 0 - 0.0145 1.1924 -1.3359 O 0 0 0 0 0 0 - 0.2518 2.1093 -1.5315 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --173.33232656 - -> <CHROM.1> -61.45026591,-168.50847713,164.91702001,168.95408095,-62.15461069,-113.73534841 -174.59243077,53.92113078,70.55212993,145.81841412,51.60138119,178.05679597 --67.19504771,-143.04876827,124.63763718,58.67761608,175.14402050,179.84729159 --20.16011006,-121.19181423,163.15429141,64.38514088,-0.39250225,-0.83077551 -2.05326426,-0.13943854,0.42040204,2.67072379 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --31.7431 - -> <SCORE.INTER> --39.2156 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --7.22754 - -> <SCORE.INTER.REPUL> -1.67964 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --37.4402 - -> <SCORE.INTER.norm> --0.933705 - -> <SCORE.INTRA> -7.61194 - -> <SCORE.INTRA.DIHEDRAL> -11.535 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.353454 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.112344 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -2.48447 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.181237 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.139379 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.345067 - -> <SCORE.SYSTEM.VDW> --0.311913 - -> <SCORE.SYSTEM.norm> --0.00331855 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.755787 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 3.4137 -1.1463 0.1989 O 0 0 0 0 0 0 - 3.9594 -1.9284 0.3570 H 0 0 0 0 0 0 - 3.7513 -0.1310 1.1462 C 0 0 0 0 0 0 - 3.0734 1.2072 0.8560 C 0 0 0 0 0 0 - 2.0026 1.0393 -0.0685 O 0 0 0 0 0 0 - 2.3967 1.8492 2.0566 C 0 0 0 0 0 0 - 3.4298 2.3336 2.9177 O 0 0 0 0 0 0 - 1.5730 2.8974 1.3322 C 0 0 0 0 0 0 - 2.3871 3.9363 0.7781 O 0 0 0 0 0 0 - 3.0406 3.5493 0.1792 H 0 0 0 0 0 0 - 1.0027 2.0190 0.2124 C 0 0 0 0 0 0 - 4.2747 1.3673 3.4741 C 0 0 0 0 0 0 - 3.4296 0.3230 4.2162 C 0 0 0 0 0 0 - 2.5294 0.9940 5.1907 N 0 3 0 0 0 0 - 2.9778 1.0290 6.0938 H 0 0 0 0 0 0 - 2.3328 1.9328 4.8764 H 0 0 0 0 0 0 - 1.6663 0.4757 5.2630 H 0 0 0 0 0 0 - 4.3237 -0.7190 4.8961 C 0 0 0 0 0 0 - 4.9265 -1.5472 3.9105 O 0 0 0 0 0 0 - 5.5604 -2.1425 4.3334 H 0 0 0 0 0 0 - 5.4124 -0.0478 5.7390 C 0 0 0 0 0 0 - 4.8357 0.5991 6.8664 O 0 0 0 0 0 0 - 5.5084 1.1336 7.3106 H 0 0 0 0 0 0 - 6.1686 0.9674 4.8866 C 0 0 0 0 0 0 - 5.2445 1.9321 4.3469 O 0 0 0 0 0 0 - 7.2357 1.7222 5.6597 C 0 0 0 0 0 0 - 8.2637 0.8132 6.2133 N 0 3 0 0 0 0 - 9.0482 1.3543 6.5441 H 0 0 0 0 0 0 - 7.8707 0.2885 6.9803 H 0 0 0 0 0 0 - 8.5725 0.1774 5.4933 H 0 0 0 0 0 0 - -3.6203 -2.4469 3.7135 C 0 0 0 0 0 0 - -0.8177 -1.5070 1.4799 C 0 0 0 0 0 0 - -0.0514 -2.8250 1.3989 C 0 0 0 0 0 0 - 0.8372 -2.8299 0.2124 N 0 3 0 0 0 0 - 0.3271 -2.4950 -0.5917 H 0 0 0 0 0 0 - 1.6288 -2.2286 0.3826 H 0 0 0 0 0 0 - 1.1605 -3.7702 0.0381 H 0 0 0 0 0 0 - -1.0244 -3.9928 1.3051 C 0 0 0 0 0 0 - -0.3029 -5.2150 1.3088 O 0 0 0 0 0 0 - 0.1960 -5.2976 0.4842 H 0 0 0 0 0 0 - -1.9903 -3.9493 2.4871 C 0 0 0 0 0 0 - -2.9455 -4.9959 2.3700 O 0 0 0 0 0 0 - -2.5397 -5.8334 2.6324 H 0 0 0 0 0 0 - -4.6854 -3.4758 3.7204 N 0 3 0 0 0 0 - -5.0119 -3.6159 4.6654 H 0 0 0 0 0 0 - -5.4526 -3.1690 3.1413 H 0 0 0 0 0 0 - -4.3173 -4.3427 3.3598 H 0 0 0 0 0 0 - -2.7053 -2.5997 2.5110 C 0 0 0 0 0 0 - -1.7412 -1.5286 2.5651 O 0 0 0 0 0 0 - -3.1201 2.2728 -1.4242 C 0 0 0 0 0 0 - -3.8396 3.5626 -1.5346 N 0 3 0 0 0 0 - -3.6206 4.1394 -0.7364 H 0 0 0 0 0 0 - -3.5547 4.0356 -2.3796 H 0 0 0 0 0 0 - -4.8335 3.3919 -1.5639 H 0 0 0 0 0 0 - -4.0618 1.1940 -0.9013 C 0 0 0 0 0 0 - -3.3347 -0.1379 -0.7804 C 0 0 0 0 0 0 - -4.2850 -1.1210 -0.2800 N 0 3 0 0 0 0 - -3.7976 -1.9744 -0.0523 H 0 0 0 0 0 0 - -4.7380 -0.7608 0.5471 H 0 0 0 0 0 0 - -4.9785 -1.3085 -0.9882 H 0 0 0 0 0 0 - -2.1479 0.0050 0.1695 C 0 0 0 0 0 0 - -1.4487 -1.2520 0.2564 O 0 0 0 0 0 0 - -1.1834 1.0925 -0.3237 C 0 0 0 0 0 0 - -0.1334 1.2741 0.6454 O 0 0 0 0 0 0 - -1.8990 2.4268 -0.5191 C 0 0 0 0 0 0 - -1.0005 3.3674 -1.0922 O 0 0 0 0 0 0 - -0.7632 3.0843 -1.9860 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -56.14625028 - -> <CHROM.1> -172.26027127,15.38989462,-63.83659373,-55.22065681,57.14666641,-101.78411058 --93.23940877,174.11468848,-171.07729938,60.43539505,168.00659290,-60.90538691 -155.75945541,-176.58625178,-46.09606824,-68.64451415,77.39215133,99.96627463 --171.12797130,-149.53960140,166.21485293,-56.37252264,0.82654845,-0.07935116 -1.96788709,-0.04788085,-0.49667958,-0.51669706 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --31.7114 - -> <SCORE.INTER> --36.4635 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --7.95667 - -> <SCORE.INTER.REPUL> -1.25209 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --30.0713 - -> <SCORE.INTER.norm> --0.868178 - -> <SCORE.INTRA> -4.65728 - -> <SCORE.INTRA.DIHEDRAL> -3.0319 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --1.24935 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -7.38911 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.110888 - -> <SCORE.RESTR> -0.0499326 - -> <SCORE.RESTR.CAVITY> -0.0499326 - -> <SCORE.RESTR.norm> -0.00118887 - -> <SCORE.SYSTEM> -0.0448849 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.206386 - -> <SCORE.SYSTEM.POLAR> --0.0168352 - -> <SCORE.SYSTEM.VDW> --0.00106833 - -> <SCORE.SYSTEM.norm> -0.00106869 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.755033 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 1.2645 -2.9117 0.3427 O 0 0 0 0 0 0 - 0.5703 -2.5835 -0.2445 H 0 0 0 0 0 0 - 2.4949 -2.2505 0.0411 C 0 0 0 0 0 0 - 2.3171 -0.7625 -0.2572 C 0 0 0 0 0 0 - 1.0156 -0.5050 -0.7764 O 0 0 0 0 0 0 - 2.3883 0.1421 0.9627 C 0 0 0 0 0 0 - 3.7549 0.1861 1.3796 O 0 0 0 0 0 0 - 1.8268 1.4114 0.3499 C 0 0 0 0 0 0 - 2.7293 2.0022 -0.5912 O 0 0 0 0 0 0 - 2.3667 2.8435 -0.9014 H 0 0 0 0 0 0 - 0.6211 0.8090 -0.3810 C 0 0 0 0 0 0 - 4.0699 1.1244 2.3683 C 0 0 0 0 0 0 - 5.4142 0.7528 3.0088 C 0 0 0 0 0 0 - 5.3826 -0.6569 3.4801 N 0 3 0 0 0 0 - 4.7613 -0.7330 4.2714 H 0 0 0 0 0 0 - 5.0532 -1.2536 2.7356 H 0 0 0 0 0 0 - 6.3119 -0.9410 3.7528 H 0 0 0 0 0 0 - 5.7640 1.7212 4.1433 C 0 0 0 0 0 0 - 6.0943 2.9930 3.6010 O 0 0 0 0 0 0 - 5.2979 3.4067 3.2412 H 0 0 0 0 0 0 - 4.5968 1.8684 5.1242 C 0 0 0 0 0 0 - 4.4014 0.6580 5.8446 O 0 0 0 0 0 0 - 3.7130 0.7873 6.5117 H 0 0 0 0 0 0 - 3.3265 2.2303 4.3599 C 0 0 0 0 0 0 - 3.0581 1.2264 3.3618 O 0 0 0 0 0 0 - 2.1025 2.3436 5.2515 C 0 0 0 0 0 0 - 1.0610 3.2077 4.6529 N 0 3 0 0 0 0 - 0.3548 3.4111 5.3438 H 0 0 0 0 0 0 - 1.4799 4.0697 4.3373 H 0 0 0 0 0 0 - 0.6391 2.7317 3.8698 H 0 0 0 0 0 0 - -6.1504 -3.2484 2.2517 C 0 0 0 0 0 0 - -2.8199 -1.6521 2.5459 C 0 0 0 0 0 0 - -1.9576 -2.8439 2.9547 C 0 0 0 0 0 0 - -0.5280 -2.5595 2.6850 N 0 3 0 0 0 0 - 0.0461 -3.0681 3.3412 H 0 0 0 0 0 0 - -0.2994 -2.8467 1.7455 H 0 0 0 0 0 0 - -0.3572 -1.5697 2.7850 H 0 0 0 0 0 0 - -2.3792 -4.0864 2.1817 C 0 0 0 0 0 0 - -1.6237 -5.2027 2.6261 O 0 0 0 0 0 0 - -1.8023 -5.9616 2.0536 H 0 0 0 0 0 0 - -3.8694 -4.3411 2.3972 C 0 0 0 0 0 0 - -4.2859 -5.4590 1.6237 O 0 0 0 0 0 0 - -4.0297 -5.3258 0.7009 H 0 0 0 0 0 0 - -6.4521 -3.1593 3.6987 N 0 3 0 0 0 0 - -5.9549 -3.8868 4.1916 H 0 0 0 0 0 0 - -6.1622 -2.2580 4.0475 H 0 0 0 0 0 0 - -7.4438 -3.2729 3.8428 H 0 0 0 0 0 0 - -4.6627 -3.1035 1.9823 C 0 0 0 0 0 0 - -4.2029 -1.9506 2.7165 O 0 0 0 0 0 0 - -3.5520 2.1000 -1.1242 C 0 0 0 0 0 0 - -3.8744 3.4964 -1.4977 N 0 3 0 0 0 0 - -4.8744 3.5997 -1.5823 H 0 0 0 0 0 0 - -3.5307 4.1233 -0.7852 H 0 0 0 0 0 0 - -3.4374 3.7181 -2.3796 H 0 0 0 0 0 0 - -4.5551 1.5911 -0.0952 C 0 0 0 0 0 0 - -4.2345 0.1564 0.3002 C 0 0 0 0 0 0 - -5.2252 -0.2684 1.2790 N 0 3 0 0 0 0 - -5.8905 0.4750 1.4287 H 0 0 0 0 0 0 - -5.7065 -1.0874 0.9374 H 0 0 0 0 0 0 - -4.7648 -0.4880 2.1493 H 0 0 0 0 0 0 - -2.8257 0.0832 0.8842 C 0 0 0 0 0 0 - -2.5196 -1.2818 1.2295 O 0 0 0 0 0 0 - -1.7904 0.5988 -0.1251 C 0 0 0 0 0 0 - -0.4891 0.6145 0.4923 O 0 0 0 0 0 0 - -2.1224 2.0138 -0.5923 C 0 0 0 0 0 0 - -1.2131 2.4017 -1.6136 O 0 0 0 0 0 0 - -1.3154 3.3460 -1.7955 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -179.58829284 - -> <CHROM.1> -40.13857706,-27.35828511,170.73809811,162.11302469,-175.31803475,-90.41203144 --69.63750103,69.90047670,175.21815606,156.14873739,-168.50408213,72.97699728 --59.17402255,-156.36979286,150.94389136,-172.16791388,-53.31489543,-40.33512189 -1.85864285,-92.09107089,167.81524334,68.14879828,-0.18792680,-0.26211162 -1.75161575,-0.21473036,0.36688198,2.56906843 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --30.7951 - -> <SCORE.INTER> --37.5025 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --8.27058 - -> <SCORE.INTER.REPUL> -1.78764 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --32.7207 - -> <SCORE.INTER.norm> --0.892916 - -> <SCORE.INTRA> -6.90265 - -> <SCORE.INTRA.DIHEDRAL> -6.46982 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.720864 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -6.11868 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.164349 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.195323 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.136911 - -> <SCORE.SYSTEM.VDW> --0.263779 - -> <SCORE.SYSTEM.norm> --0.00465055 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.733218 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.4641 -2.7688 1.4974 O 0 0 0 0 0 0 - 3.3013 -2.4279 1.8400 H 0 0 0 0 0 0 - 2.4228 -2.5923 0.0799 C 0 0 0 0 0 0 - 2.1274 -1.1518 -0.3353 C 0 0 0 0 0 0 - 0.8088 -1.0401 -0.8629 O 0 0 0 0 0 0 - 2.1290 -0.1491 0.8076 C 0 0 0 0 0 0 - 3.4885 0.0356 1.2087 O 0 0 0 0 0 0 - 1.4679 1.0186 0.0996 C 0 0 0 0 0 0 - 2.3193 1.6009 -0.8930 O 0 0 0 0 0 0 - 3.1343 1.9130 -0.4761 H 0 0 0 0 0 0 - 0.3124 0.2663 -0.5710 C 0 0 0 0 0 0 - 3.7146 0.9891 2.2072 C 0 0 0 0 0 0 - 5.2261 1.1883 2.3838 C 0 0 0 0 0 0 - 5.8897 -0.1216 2.6163 N 0 3 0 0 0 0 - 5.6782 -0.4449 3.5483 H 0 0 0 0 0 0 - 5.5532 -0.7939 1.9428 H 0 0 0 0 0 0 - 6.8883 -0.0151 2.5153 H 0 0 0 0 0 0 - 5.5170 2.1791 3.5157 C 0 0 0 0 0 0 - 5.1428 3.4895 3.1114 O 0 0 0 0 0 0 - 5.6953 3.7676 2.3681 H 0 0 0 0 0 0 - 4.7593 1.7990 4.7915 C 0 0 0 0 0 0 - 5.2834 0.5949 5.3370 O 0 0 0 0 0 0 - 6.1780 0.7536 5.6686 H 0 0 0 0 0 0 - 3.2765 1.6254 4.4754 C 0 0 0 0 0 0 - 3.1130 0.6319 3.4448 O 0 0 0 0 0 0 - 2.4543 1.1937 5.6770 C 0 0 0 0 0 0 - 1.2898 2.0800 5.8967 N 0 3 0 0 0 0 - 0.7789 2.1842 5.0332 H 0 0 0 0 0 0 - 0.6866 1.6751 6.5968 H 0 0 0 0 0 0 - 1.6102 2.9840 6.2099 H 0 0 0 0 0 0 - -4.9054 -2.9570 4.7500 C 0 0 0 0 0 0 - -2.2607 -1.7821 2.4364 C 0 0 0 0 0 0 - -1.3730 -3.0213 2.3509 C 0 0 0 0 0 0 - -0.5166 -2.9568 1.1426 N 0 3 0 0 0 0 - 0.4040 -3.3070 1.3633 H 0 0 0 0 0 0 - -0.9239 -3.5195 0.4114 H 0 0 0 0 0 0 - -0.4466 -1.9993 0.8306 H 0 0 0 0 0 0 - -2.2307 -4.2784 2.2947 C 0 0 0 0 0 0 - -1.3947 -5.4254 2.2939 O 0 0 0 0 0 0 - -1.9197 -6.2071 2.0727 H 0 0 0 0 0 0 - -3.1677 -4.3120 3.4999 C 0 0 0 0 0 0 - -4.0200 -5.4471 3.4186 O 0 0 0 0 0 0 - -4.5431 -5.3998 2.6066 H 0 0 0 0 0 0 - -4.1165 -2.7896 5.9920 N 0 3 0 0 0 0 - -3.8153 -1.8293 6.0725 H 0 0 0 0 0 0 - -4.6876 -3.0310 6.7880 H 0 0 0 0 0 0 - -3.3094 -3.3936 5.9612 H 0 0 0 0 0 0 - -4.0089 -3.0373 3.5266 C 0 0 0 0 0 0 - -3.1517 -1.8777 3.5446 O 0 0 0 0 0 0 - -3.7510 1.7330 -1.2722 C 0 0 0 0 0 0 - -3.9596 3.1324 -1.7099 N 0 3 0 0 0 0 - -3.4097 3.7508 -1.1330 H 0 0 0 0 0 0 - -3.6749 3.2295 -2.6735 H 0 0 0 0 0 0 - -4.9361 3.3702 -1.6225 H 0 0 0 0 0 0 - -4.7577 1.3713 -0.1859 C 0 0 0 0 0 0 - -4.5535 -0.0648 0.2757 C 0 0 0 0 0 0 - -5.5421 -0.3465 1.3070 N 0 3 0 0 0 0 - -6.3901 -0.6836 0.8769 H 0 0 0 0 0 0 - -5.1815 -1.0487 1.9362 H 0 0 0 0 0 0 - -5.7392 0.4976 1.8229 H 0 0 0 0 0 0 - -3.1366 -0.2375 0.8179 C 0 0 0 0 0 0 - -2.9424 -1.6056 1.2263 O 0 0 0 0 0 0 - -2.0966 0.1288 -0.2500 C 0 0 0 0 0 0 - -0.7776 0.0561 0.3240 O 0 0 0 0 0 0 - -2.3165 1.5428 -0.7820 C 0 0 0 0 0 0 - -1.4138 1.7931 -1.8511 O 0 0 0 0 0 0 - -1.5710 1.1568 -2.5622 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --60.03992104 - -> <CHROM.1> --76.72776719,-107.95936552,176.40671812,-172.70598374,-59.28548772,-101.21439470 --73.18356480,-64.28063760,68.18779813,127.46374600,50.45081077,67.76805657 -77.89863551,-144.06237990,140.68147148,-168.20466887,-59.85274620,88.96089118 -88.15445647,-137.71440038,175.20222360,-61.95901226,-0.06012414,-0.47787782 -1.86830353,-0.13075054,0.36046046,2.29423421 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --30.5189 - -> <SCORE.INTER> --37.4051 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.19801 - -> <SCORE.INTER.REPUL> -0.871315 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --35.0885 - -> <SCORE.INTER.norm> --0.890598 - -> <SCORE.INTRA> -6.98599 - -> <SCORE.INTRA.DIHEDRAL> -14.5591 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.999608 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -3.10509 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.166333 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.0998112 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.136114 - -> <SCORE.SYSTEM.VDW> --0.167868 - -> <SCORE.SYSTEM.norm> --0.00237646 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.726641 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 4.0846 -1.1044 3.1342 O 0 0 0 0 0 0 - 4.6567 -1.7539 2.7039 H 0 0 0 0 0 0 - 2.7895 -1.6726 3.3391 C 0 0 0 0 0 0 - 2.1214 -2.1229 2.0408 C 0 0 0 0 0 0 - 0.7556 -2.4587 2.2675 O 0 0 0 0 0 0 - 2.0406 -1.0523 0.9644 C 0 0 0 0 0 0 - 3.3618 -0.8646 0.4520 O 0 0 0 0 0 0 - 1.0444 -1.7229 0.0372 C 0 0 0 0 0 0 - 1.6049 -2.8607 -0.6263 O 0 0 0 0 0 0 - 1.7456 -3.5711 0.0148 H 0 0 0 0 0 0 - 0.0152 -2.1737 1.0804 C 0 0 0 0 0 0 - 3.5961 0.3344 -0.2297 C 0 0 0 0 0 0 - 5.1088 0.5765 -0.3225 C 0 0 0 0 0 0 - 5.7213 0.5031 1.0302 N 0 3 0 0 0 0 - 6.7065 0.3037 0.9428 H 0 0 0 0 0 0 - 5.5977 1.3856 1.5042 H 0 0 0 0 0 0 - 5.2752 -0.2298 1.5618 H 0 0 0 0 0 0 - 5.4060 1.9148 -1.0065 C 0 0 0 0 0 0 - 5.0869 1.8260 -2.3889 O 0 0 0 0 0 0 - 5.4886 1.0295 -2.7619 H 0 0 0 0 0 0 - 4.6050 3.0528 -0.3664 C 0 0 0 0 0 0 - 5.0740 3.3062 0.9519 O 0 0 0 0 0 0 - 5.9414 3.7322 0.9093 H 0 0 0 0 0 0 - 3.1252 2.6817 -0.3302 C 0 0 0 0 0 0 - 2.9528 1.4430 0.3853 O 0 0 0 0 0 0 - 2.2598 3.7343 0.3400 C 0 0 0 0 0 0 - 2.1068 4.9416 -0.5021 N 0 3 0 0 0 0 - 1.5870 5.6417 0.0051 H 0 0 0 0 0 0 - 3.0181 5.3050 -0.7374 H 0 0 0 0 0 0 - 1.6115 4.7007 -1.3475 H 0 0 0 0 0 0 - -5.1779 -2.1580 5.4079 C 0 0 0 0 0 0 - -2.8269 -2.6651 2.5896 C 0 0 0 0 0 0 - -2.7523 -4.1892 2.5394 C 0 0 0 0 0 0 - -2.2464 -4.6350 1.2193 N 0 3 0 0 0 0 - -1.2780 -4.3675 1.1219 H 0 0 0 0 0 0 - -2.3266 -5.6380 1.1497 H 0 0 0 0 0 0 - -2.7902 -4.2026 0.4870 H 0 0 0 0 0 0 - -4.1306 -4.7902 2.7805 C 0 0 0 0 0 0 - -4.0343 -6.2060 2.8087 O 0 0 0 0 0 0 - -3.4780 -6.4768 3.5522 H 0 0 0 0 0 0 - -4.6881 -4.2751 4.1055 C 0 0 0 0 0 0 - -6.0033 -4.7771 4.3049 O 0 0 0 0 0 0 - -5.9797 -5.7435 4.3250 H 0 0 0 0 0 0 - -4.3158 -2.5969 6.5292 N 0 3 0 0 0 0 - -4.8882 -3.0045 7.2542 H 0 0 0 0 0 0 - -3.6551 -3.2830 6.1965 H 0 0 0 0 0 0 - -3.8178 -1.8025 6.9008 H 0 0 0 0 0 0 - -4.7171 -2.7480 4.0865 C 0 0 0 0 0 0 - -3.3975 -2.2302 3.8210 O 0 0 0 0 0 0 - -2.6528 1.1590 -0.9743 C 0 0 0 0 0 0 - -2.3680 2.5526 -1.3869 N 0 3 0 0 0 0 - -2.9455 2.7938 -2.1782 H 0 0 0 0 0 0 - -2.5692 3.1782 -0.6207 H 0 0 0 0 0 0 - -1.3956 2.6358 -1.6422 H 0 0 0 0 0 0 - -4.0222 1.0821 -0.3088 C 0 0 0 0 0 0 - -4.3276 -0.3453 0.1229 C 0 0 0 0 0 0 - -5.6433 -0.3508 0.7467 N 0 3 0 0 0 0 - -5.6652 -1.0437 1.4795 H 0 0 0 0 0 0 - -5.8339 0.5598 1.1383 H 0 0 0 0 0 0 - -6.3425 -0.5717 0.0539 H 0 0 0 0 0 0 - -3.2595 -0.8299 1.1004 C 0 0 0 0 0 0 - -3.5401 -2.1908 1.4821 O 0 0 0 0 0 0 - -1.8647 -0.7557 0.4637 C 0 0 0 0 0 0 - -0.8732 -1.1190 1.4432 O 0 0 0 0 0 0 - -1.5551 0.6515 -0.0406 C 0 0 0 0 0 0 - -0.3122 0.6455 -0.7304 O 0 0 0 0 0 0 - 0.4098 0.5490 -0.0942 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -177.48360410 - -> <CHROM.1> --58.92421690,-169.74018941,-160.68526292,162.49558207,69.77004098,-172.16479339 -158.17870060,-49.32409529,71.81207972,72.32324116,-175.69610703,57.83133588 --126.16991854,-156.52277091,68.08787189,63.21695311,60.13899504,-72.00654516 --146.96049170,-166.31923902,125.33534390,165.45729776,-0.26086998,-0.77489943 -1.25958481,-0.62473689,-0.00584120,2.56632509 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --28.8264 - -> <SCORE.INTER> --33.6216 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --7.23671 - -> <SCORE.INTER.REPUL> -1.06362 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --28.7349 - -> <SCORE.INTER.norm> --0.800514 - -> <SCORE.INTRA> -4.95656 - -> <SCORE.INTRA.DIHEDRAL> -2.8655 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.0537682 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -3.70662 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.118013 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.161423 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.16613 - -> <SCORE.SYSTEM.VDW> --0.244488 - -> <SCORE.SYSTEM.norm> --0.0038434 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.686344 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -4.5314 1.7270 2.5764 O 0 0 0 0 0 0 - -5.1319 0.9788 2.6946 H 0 0 0 0 0 0 - -4.3315 1.9611 1.1809 C 0 0 0 0 0 0 - -3.9980 0.6892 0.4026 C 0 0 0 0 0 0 - -2.7370 0.8134 -0.2485 O 0 0 0 0 0 0 - -3.8230 -0.5529 1.2618 C 0 0 0 0 0 0 - -5.1206 -0.9373 1.7219 O 0 0 0 0 0 0 - -3.1725 -1.4615 0.2356 C 0 0 0 0 0 0 - -4.0871 -1.8586 -0.7915 O 0 0 0 0 0 0 - -3.6311 -2.4272 -1.4274 H 0 0 0 0 0 0 - -2.1382 -0.4803 -0.3286 C 0 0 0 0 0 0 - -5.2581 -2.2628 2.1480 C 0 0 0 0 0 0 - -6.7285 -2.5328 2.4951 C 0 0 0 0 0 0 - -7.2192 -1.5168 3.4632 N 0 3 0 0 0 0 - -8.1860 -1.7024 3.6843 H 0 0 0 0 0 0 - -6.6670 -1.5612 4.3069 H 0 0 0 0 0 0 - -7.1374 -0.5970 3.0556 H 0 0 0 0 0 0 - -6.9101 -3.9574 3.0288 C 0 0 0 0 0 0 - -6.7329 -4.8901 1.9709 O 0 0 0 0 0 0 - -6.8602 -5.7875 2.3076 H 0 0 0 0 0 0 - -5.9126 -4.2584 4.1517 C 0 0 0 0 0 0 - -6.2223 -3.4891 5.3068 O 0 0 0 0 0 0 - -5.7036 -3.8108 6.0571 H 0 0 0 0 0 0 - -4.4967 -3.9413 3.6791 C 0 0 0 0 0 0 - -4.4225 -2.5656 3.2575 O 0 0 0 0 0 0 - -3.4440 -4.1603 4.7515 C 0 0 0 0 0 0 - -2.0900 -4.3111 4.1738 N 0 3 0 0 0 0 - -1.4089 -4.3431 4.9172 H 0 0 0 0 0 0 - -2.0454 -5.1665 3.6407 H 0 0 0 0 0 0 - -1.8934 -3.5271 3.5700 H 0 0 0 0 0 0 - 2.1771 3.1967 1.0170 C 0 0 0 0 0 0 - 0.4916 0.8898 -1.3418 C 0 0 0 0 0 0 - 0.7237 1.6060 -2.6700 C 0 0 0 0 0 0 - 0.5495 0.6618 -3.7995 N 0 3 0 0 0 0 - 0.4072 1.1809 -4.6534 H 0 0 0 0 0 0 - 1.3742 0.0880 -3.8884 H 0 0 0 0 0 0 - -0.2523 0.0736 -3.6257 H 0 0 0 0 0 0 - 2.1297 2.1895 -2.7129 C 0 0 0 0 0 0 - 2.3062 2.9180 -3.9181 O 0 0 0 0 0 0 - 1.6007 3.5739 -4.0049 H 0 0 0 0 0 0 - 2.3394 3.1060 -1.5095 C 0 0 0 0 0 0 - 3.6724 3.6005 -1.5045 O 0 0 0 0 0 0 - 3.8207 4.1351 -2.2965 H 0 0 0 0 0 0 - 3.5624 3.6728 1.2340 N 0 3 0 0 0 0 - 3.9369 4.0260 0.3655 H 0 0 0 0 0 0 - 3.5605 4.4092 1.9238 H 0 0 0 0 0 0 - 4.1333 2.9079 1.5599 H 0 0 0 0 0 0 - 2.0746 2.3261 -0.2232 C 0 0 0 0 0 0 - 0.7458 1.7663 -0.2472 O 0 0 0 0 0 0 - 1.1044 -3.3160 1.6664 C 0 0 0 0 0 0 - 1.1755 -3.9931 2.9816 N 0 3 0 0 0 0 - 0.7313 -3.4173 3.6809 H 0 0 0 0 0 0 - 0.7016 -4.8828 2.9281 H 0 0 0 0 0 0 - 2.1415 -4.1414 3.2318 H 0 0 0 0 0 0 - 2.4604 -2.7134 1.3166 C 0 0 0 0 0 0 - 2.4017 -2.0115 -0.0329 C 0 0 0 0 0 0 - 3.7218 -1.4619 -0.3075 N 0 3 0 0 0 0 - 3.9123 -1.5225 -1.2963 H 0 0 0 0 0 0 - 3.7511 -0.4955 -0.0174 H 0 0 0 0 0 0 - 4.4167 -1.9867 0.2017 H 0 0 0 0 0 0 - 1.3487 -0.9065 0.0041 C 0 0 0 0 0 0 - 1.2795 -0.2661 -1.2849 O 0 0 0 0 0 0 - -0.0292 -1.4793 0.3639 C 0 0 0 0 0 0 - -0.9753 -0.4008 0.4927 O 0 0 0 0 0 0 - 0.0123 -2.2477 1.6824 C 0 0 0 0 0 0 - -1.2483 -2.8628 1.9128 O 0 0 0 0 0 0 - -1.9068 -2.1839 2.1149 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -65.05647098 - -> <CHROM.1> --48.33561985,-121.20797330,159.72711028,-175.37851442,179.41344029,-167.07142872 -179.95615906,-179.21221109,168.86034894,160.07332363,173.25754247,-66.42651925 -46.89458278,169.03649683,161.82321948,53.93287258,62.75042449,103.77983558 -144.63356031,-171.29596650,123.85120072,167.73963994,-1.45375317,-0.79438567 -0.90500825,2.44958691,-0.14583894,2.56321752 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --28.5806 - -> <SCORE.INTER> --32.5209 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.56925 - -> <SCORE.INTER.REPUL> -0.970934 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --29.4402 - -> <SCORE.INTER.norm> --0.774308 - -> <SCORE.INTRA> -3.60033 - -> <SCORE.INTRA.DIHEDRAL> -4.56158 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --1.07498 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.132491 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -4.31201 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.0857221 - -> <SCORE.RESTR> -0.160507 - -> <SCORE.RESTR.CAVITY> -0.160507 - -> <SCORE.RESTR.norm> -0.0038216 - -> <SCORE.SYSTEM> -0.179469 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.256801 - -> <SCORE.SYSTEM.VDW> -0.0510685 - -> <SCORE.SYSTEM.norm> -0.00427308 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.680492 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -4.8620 0.6906 2.5274 O 0 0 0 0 0 0 - -5.2750 1.2076 1.8228 H 0 0 0 0 0 0 - -5.0897 -0.7006 2.2931 C 0 0 0 0 0 0 - -4.1879 -1.2793 1.2038 C 0 0 0 0 0 0 - -3.6068 -0.2375 0.4251 O 0 0 0 0 0 0 - -2.9780 -2.0414 1.7205 C 0 0 0 0 0 0 - -3.4530 -3.2766 2.2608 O 0 0 0 0 0 0 - -2.1838 -2.1281 0.4307 C 0 0 0 0 0 0 - -2.7894 -3.0122 -0.5184 O 0 0 0 0 0 0 - -2.2603 -3.0280 -1.3280 H 0 0 0 0 0 0 - -2.3277 -0.6744 -0.0350 C 0 0 0 0 0 0 - -4.1731 -3.1920 3.4573 C 0 0 0 0 0 0 - -3.1916 -3.0761 4.6314 C 0 0 0 0 0 0 - -2.2023 -4.1847 4.5809 N 0 3 0 0 0 0 - -2.6522 -5.0491 4.8421 H 0 0 0 0 0 0 - -1.8355 -4.2663 3.6441 H 0 0 0 0 0 0 - -1.4472 -3.9908 5.2221 H 0 0 0 0 0 0 - -3.9408 -3.0466 5.9676 C 0 0 0 0 0 0 - -4.6300 -1.8106 6.1015 O 0 0 0 0 0 0 - -5.3427 -1.7665 5.4495 H 0 0 0 0 0 0 - -4.9384 -4.2046 6.0678 C 0 0 0 0 0 0 - -4.2482 -5.4441 6.1655 O 0 0 0 0 0 0 - -3.6851 -5.4385 6.9519 H 0 0 0 0 0 0 - -5.8450 -4.2089 4.8402 C 0 0 0 0 0 0 - -5.0442 -4.2996 3.6459 O 0 0 0 0 0 0 - -6.8341 -5.3611 4.8299 C 0 0 0 0 0 0 - -7.6624 -5.3670 3.6036 N 0 3 0 0 0 0 - -8.2379 -6.1954 3.5906 H 0 0 0 0 0 0 - -8.2521 -4.5484 3.5923 H 0 0 0 0 0 0 - -7.0620 -5.3610 2.7928 H 0 0 0 0 0 0 - 5.6519 0.4586 0.8962 C 0 0 0 0 0 0 - 2.3703 -1.2605 0.8376 C 0 0 0 0 0 0 - 2.3524 -1.9073 2.2205 C 0 0 0 0 0 0 - 0.9645 -2.2586 2.6048 N 0 3 0 0 0 0 - 0.5188 -2.7505 1.8443 H 0 0 0 0 0 0 - 0.9811 -2.8485 3.4227 H 0 0 0 0 0 0 - 0.4482 -1.4155 2.8087 H 0 0 0 0 0 0 - 2.9355 -0.9527 3.2539 C 0 0 0 0 0 0 - 2.9850 -1.5935 4.5194 O 0 0 0 0 0 0 - 3.5386 -2.3843 4.4591 H 0 0 0 0 0 0 - 4.3383 -0.5293 2.8242 C 0 0 0 0 0 0 - 4.8627 0.4157 3.7480 O 0 0 0 0 0 0 - 4.2062 1.1072 3.9092 H 0 0 0 0 0 0 - 6.3251 1.4519 1.7639 N 0 3 0 0 0 0 - 7.2986 1.5199 1.5051 H 0 0 0 0 0 0 - 5.8831 2.3517 1.6503 H 0 0 0 0 0 0 - 6.2529 1.1606 2.7268 H 0 0 0 0 0 0 - 4.2780 0.0922 1.4301 C 0 0 0 0 0 0 - 3.6880 -0.8368 0.4981 O 0 0 0 0 0 0 - -0.1792 1.7682 -2.5914 C 0 0 0 0 0 0 - -0.8608 1.9846 -3.8883 N 0 3 0 0 0 0 - -1.2293 1.1079 -4.2251 H 0 0 0 0 0 0 - -1.6168 2.6421 -3.7656 H 0 0 0 0 0 0 - -0.2014 2.3517 -4.5578 H 0 0 0 0 0 0 - 1.0326 0.8635 -2.7842 C 0 0 0 0 0 0 - 1.7424 0.6304 -1.4579 C 0 0 0 0 0 0 - 2.8855 -0.2356 -1.7100 N 0 3 0 0 0 0 - 3.3395 0.0472 -2.5654 H 0 0 0 0 0 0 - 3.5378 -0.1640 -0.9430 H 0 0 0 0 0 0 - 2.5712 -1.1903 -1.7957 H 0 0 0 0 0 0 - 0.7803 -0.0138 -0.4625 C 0 0 0 0 0 0 - 1.4512 -0.2051 0.7983 O 0 0 0 0 0 0 - -0.4579 0.8688 -0.2529 C 0 0 0 0 0 0 - -1.3900 0.1865 0.6075 O 0 0 0 0 0 0 - -1.1551 1.1763 -1.5759 C 0 0 0 0 0 0 - -2.2176 2.0931 -1.3503 O 0 0 0 0 0 0 - -2.7471 2.1782 -2.1551 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -58.27085947 - -> <CHROM.1> -76.98957942,-16.41228529,-70.87505370,-80.87219955,179.15450751,-126.28188022 --72.50253377,67.56768115,59.69530864,-177.81905235,174.30113945,-60.69543121 -167.50767761,-145.24974068,48.48490245,59.74343453,-48.65530299,64.48991489 -41.32399662,-74.97499685,-88.32819595,66.89651783,-1.00023382,-1.30743065 -1.77887265,2.54822197,0.18180433,2.11033866 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --27.574 - -> <SCORE.INTER> --37.6117 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --7.92127 - -> <SCORE.INTER.REPUL> -0.429472 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --27.2267 - -> <SCORE.INTER.norm> --0.895517 - -> <SCORE.INTRA> -9.96246 - -> <SCORE.INTRA.DIHEDRAL> -5.39751 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.0438857 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -7.1145 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.237202 - -> <SCORE.RESTR> -0.0469868 - -> <SCORE.RESTR.CAVITY> -0.0469868 - -> <SCORE.RESTR.norm> -0.00111873 - -> <SCORE.SYSTEM> -0.0283081 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.150294 - -> <SCORE.SYSTEM.POLAR> --0.0103982 - -> <SCORE.SYSTEM.VDW> --0.0114848 - -> <SCORE.SYSTEM.norm> -0.000674002 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.656523 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 4.4578 -0.3149 -0.3753 O 0 0 0 0 0 0 - 3.7979 -0.5093 -1.0544 H 0 0 0 0 0 0 - 3.7986 0.0771 0.8306 C 0 0 0 0 0 0 - 3.0388 1.3959 0.6956 C 0 0 0 0 0 0 - 1.9377 1.2535 -0.1971 O 0 0 0 0 0 0 - 2.3840 1.8849 1.9776 C 0 0 0 0 0 0 - 3.4279 2.3455 2.8387 O 0 0 0 0 0 0 - 1.4744 2.9471 1.3892 C 0 0 0 0 0 0 - 2.2068 4.0772 0.9037 O 0 0 0 0 0 0 - 2.8696 3.7816 0.2643 H 0 0 0 0 0 0 - 0.9013 2.1449 0.2149 C 0 0 0 0 0 0 - 4.2552 1.3606 3.3891 C 0 0 0 0 0 0 - 3.3910 0.3237 4.1193 C 0 0 0 0 0 0 - 2.4987 1.0006 5.0971 N 0 3 0 0 0 0 - 1.7196 0.3977 5.3147 H 0 0 0 0 0 0 - 3.0147 1.2011 5.9412 H 0 0 0 0 0 0 - 2.1566 1.8628 4.6991 H 0 0 0 0 0 0 - 4.2659 -0.7387 4.7925 C 0 0 0 0 0 0 - 4.8583 -1.5678 3.8013 O 0 0 0 0 0 0 - 5.5118 -1.0581 3.3032 H 0 0 0 0 0 0 - 5.3628 -0.0927 5.6446 C 0 0 0 0 0 0 - 4.7931 0.5534 6.7760 O 0 0 0 0 0 0 - 4.4219 -0.1105 7.3735 H 0 0 0 0 0 0 - 6.1380 0.9175 4.8035 C 0 0 0 0 0 0 - 5.2313 1.9019 4.2696 O 0 0 0 0 0 0 - 7.2148 1.6480 5.5864 C 0 0 0 0 0 0 - 8.0223 2.5349 4.7197 N 0 3 0 0 0 0 - 7.4215 3.2196 4.2864 H 0 0 0 0 0 0 - 8.7199 3.0050 5.2767 H 0 0 0 0 0 0 - 8.4758 1.9846 4.0059 H 0 0 0 0 0 0 - -3.6233 -2.4131 3.7226 C 0 0 0 0 0 0 - -0.8241 -1.4872 1.4789 C 0 0 0 0 0 0 - -0.0541 -2.8038 1.4106 C 0 0 0 0 0 0 - 0.8341 -2.8178 0.2238 N 0 3 0 0 0 0 - 0.3020 -2.5717 -0.5979 H 0 0 0 0 0 0 - 1.5794 -2.1509 0.3538 H 0 0 0 0 0 0 - 1.2254 -3.7410 0.1074 H 0 0 0 0 0 0 - -1.0239 -3.9751 1.3285 C 0 0 0 0 0 0 - -0.2990 -5.1953 1.3439 O 0 0 0 0 0 0 - 0.2953 -5.2271 0.5814 H 0 0 0 0 0 0 - -1.9895 -3.9228 2.5103 C 0 0 0 0 0 0 - -2.9419 -4.9731 2.4038 O 0 0 0 0 0 0 - -2.5179 -5.8154 2.6179 H 0 0 0 0 0 0 - -4.4477 -1.1875 3.6167 N 0 3 0 0 0 0 - -5.1934 -1.3398 2.9533 H 0 0 0 0 0 0 - -4.8405 -0.9676 4.5197 H 0 0 0 0 0 0 - -3.8715 -0.4209 3.3046 H 0 0 0 0 0 0 - -2.7083 -2.5750 2.5213 C 0 0 0 0 0 0 - -1.7472 -1.5007 2.5646 O 0 0 0 0 0 0 - -3.1793 2.2446 -1.4468 C 0 0 0 0 0 0 - -3.9161 3.5239 -1.5640 N 0 3 0 0 0 0 - -3.6336 3.9987 -2.4081 H 0 0 0 0 0 0 - -4.9079 3.3392 -1.5979 H 0 0 0 0 0 0 - -3.7097 4.1053 -0.7657 H 0 0 0 0 0 0 - -4.1050 1.1571 -0.9134 C 0 0 0 0 0 0 - -3.3599 -0.1642 -0.7855 C 0 0 0 0 0 0 - -4.2956 -1.1563 -0.2753 N 0 3 0 0 0 0 - -5.0353 -1.2975 -0.9465 H 0 0 0 0 0 0 - -3.8108 -2.0279 -0.1200 H 0 0 0 0 0 0 - -4.6887 -0.8309 0.5949 H 0 0 0 0 0 0 - -2.1722 0.0010 0.1597 C 0 0 0 0 0 0 - -1.4562 -1.2459 0.2532 O 0 0 0 0 0 0 - -1.2238 1.0977 -0.3441 C 0 0 0 0 0 0 - -0.1733 1.3000 0.6204 O 0 0 0 0 0 0 - -1.9575 2.4211 -0.5466 C 0 0 0 0 0 0 - -1.0733 3.3694 -1.1290 O 0 0 0 0 0 0 - -0.7080 3.0094 -1.9489 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -64.45486790 - -> <CHROM.1> --65.60180941,66.87432647,-70.86519840,-54.80659755,55.51469508,-98.88277945 -159.02626159,69.02223906,67.63444179,175.18371567,59.66887346,-172.10045589 -75.93060111,-177.29340760,-51.12803525,-60.64596175,73.67383772,-140.58757820 -63.85996036,-149.21405946,171.03883186,-66.69250628,0.82101357,0.07704487 -1.86923727,-0.01858952,-0.47211932,-0.51933554 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --27.5012 - -> <SCORE.INTER> --35.2736 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --7.35154 - -> <SCORE.INTER.REPUL> -1.27509 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --31.0538 - -> <SCORE.INTER.norm> --0.839847 - -> <SCORE.INTRA> -7.60339 - -> <SCORE.INTRA.DIHEDRAL> --4.60273 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -1.27761 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -5.56086 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.181033 - -> <SCORE.RESTR> -0.010848 - -> <SCORE.RESTR.CAVITY> -0.010848 - -> <SCORE.RESTR.norm> -0.000258286 - -> <SCORE.SYSTEM> -0.158129 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.229913 - -> <SCORE.SYSTEM.POLAR> --4.65291e-05 - -> <SCORE.SYSTEM.VDW> -0.0433311 - -> <SCORE.SYSTEM.norm> -0.00376498 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.654791 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 5.9606 3.1305 -0.3088 O 0 0 0 0 0 0 - 6.2085 2.3122 0.1422 H 0 0 0 0 0 0 - 5.3760 4.0338 0.6316 C 0 0 0 0 0 0 - 4.1881 3.4318 1.3807 C 0 0 0 0 0 0 - 3.1251 3.1316 0.4811 O 0 0 0 0 0 0 - 4.4689 2.0927 2.0438 C 0 0 0 0 0 0 - 5.3074 2.3458 3.1735 O 0 0 0 0 0 0 - 3.0421 1.6715 2.3412 C 0 0 0 0 0 0 - 2.4474 2.4673 3.3719 O 0 0 0 0 0 0 - 2.9787 2.4014 4.1774 H 0 0 0 0 0 0 - 2.4087 2.0041 0.9852 C 0 0 0 0 0 0 - 5.6885 1.2279 3.9235 C 0 0 0 0 0 0 - 5.3158 1.4548 5.3949 C 0 0 0 0 0 0 - 5.8829 2.7436 5.8721 N 0 3 0 0 0 0 - 5.6778 3.4697 5.2023 H 0 0 0 0 0 0 - 5.4730 2.9826 6.7630 H 0 0 0 0 0 0 - 6.8828 2.6532 5.9753 H 0 0 0 0 0 0 - 5.7763 0.2783 6.2618 C 0 0 0 0 0 0 - 4.9780 -0.8636 5.9802 O 0 0 0 0 0 0 - 5.2778 -1.6076 6.5201 H 0 0 0 0 0 0 - 7.2508 -0.0506 6.0093 C 0 0 0 0 0 0 - 8.0810 0.9949 6.4991 O 0 0 0 0 0 0 - 8.1314 0.9416 7.4636 H 0 0 0 0 0 0 - 7.4849 -0.2439 4.5138 C 0 0 0 0 0 0 - 7.0752 0.9396 3.8015 O 0 0 0 0 0 0 - 8.9367 -0.5216 4.1655 C 0 0 0 0 0 0 - 9.1530 -0.5766 2.7027 N 0 3 0 0 0 0 - 8.8276 0.2806 2.2821 H 0 0 0 0 0 0 - 10.1372 -0.6913 2.5125 H 0 0 0 0 0 0 - 8.6422 -1.3565 2.3169 H 0 0 0 0 0 0 - -1.7979 -4.3851 1.4983 C 0 0 0 0 0 0 - 0.5122 -1.4929 1.6591 C 0 0 0 0 0 0 - 1.7272 -2.1242 2.3345 C 0 0 0 0 0 0 - 2.9351 -1.2997 2.0923 N 0 3 0 0 0 0 - 3.7489 -1.8960 2.0596 H 0 0 0 0 0 0 - 2.8396 -0.8131 1.2140 H 0 0 0 0 0 0 - 3.0396 -0.6285 2.8390 H 0 0 0 0 0 0 - 1.9582 -3.5285 1.7926 C 0 0 0 0 0 0 - 3.0413 -4.1329 2.4826 O 0 0 0 0 0 0 - 3.8650 -3.6843 2.2462 H 0 0 0 0 0 0 - 0.6906 -4.3607 1.9727 C 0 0 0 0 0 0 - 0.8750 -5.6518 1.4067 O 0 0 0 0 0 0 - 0.9491 -5.5748 0.4457 H 0 0 0 0 0 0 - -1.8072 -5.7036 0.8242 N 0 3 0 0 0 0 - -1.1594 -6.3235 1.2884 H 0 0 0 0 0 0 - -2.7361 -6.0955 0.8654 H 0 0 0 0 0 0 - -1.5323 -5.5902 -0.1394 H 0 0 0 0 0 0 - -0.4803 -3.6599 1.2863 C 0 0 0 0 0 0 - -0.6350 -2.3249 1.8094 O 0 0 0 0 0 0 - -0.0966 1.9034 -2.4056 C 0 0 0 0 0 0 - -0.5271 3.2220 -2.9248 N 0 3 0 0 0 0 - 0.2060 3.6142 -3.4963 H 0 0 0 0 0 0 - -1.3622 3.1086 -3.4803 H 0 0 0 0 0 0 - -0.7190 3.8414 -2.1520 H 0 0 0 0 0 0 - -1.2418 1.2434 -1.6460 C 0 0 0 0 0 0 - -0.8127 -0.1129 -1.1043 C 0 0 0 0 0 0 - -1.9462 -0.6885 -0.3943 N 0 3 0 0 0 0 - -2.6674 -0.9344 -1.0554 H 0 0 0 0 0 0 - -1.6480 -1.5154 0.1019 H 0 0 0 0 0 0 - -2.3082 -0.0144 0.2630 H 0 0 0 0 0 0 - 0.3843 0.0576 -0.1718 C 0 0 0 0 0 0 - 0.8018 -1.2331 0.3142 O 0 0 0 0 0 0 - 1.5538 0.7298 -0.9044 C 0 0 0 0 0 0 - 2.6255 0.9702 0.0275 O 0 0 0 0 0 0 - 1.1360 2.0641 -1.5174 C 0 0 0 0 0 0 - 2.2093 2.5892 -2.2874 O 0 0 0 0 0 0 - 2.3415 2.0410 -3.0731 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -58.02461836 - -> <CHROM.1> --55.35008431,-63.65959882,-179.73947534,-125.82537821,-58.17418878,-100.78000593 -47.77404928,179.27843865,75.71858014,-174.58666511,55.72168808,-66.70443108 -68.48118476,-135.39969944,-148.74316298,-68.65263660,-67.61479652,-174.85835658 -69.13667430,-107.81838189,-71.72748921,-53.16208802,2.95691075,0.03072463 -1.79688720,-0.01426105,-0.62830126,-0.53246644 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --26.9994 - -> <SCORE.INTER> --31.5865 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.96148 - -> <SCORE.INTER.REPUL> -0.35165 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --24.0757 - -> <SCORE.INTER.norm> --0.752059 - -> <SCORE.INTRA> -4.56014 - -> <SCORE.INTRA.DIHEDRAL> -9.3107 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.780045 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -2.55694 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.108575 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.0269199 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.154618 - -> <SCORE.SYSTEM.POLAR> --0.0110827 - -> <SCORE.SYSTEM.VDW> --0.0127082 - -> <SCORE.SYSTEM.norm> -0.000640949 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.642844 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -4.5408 0.5355 2.5745 O 0 0 0 0 0 0 - -5.1984 0.9307 3.1627 H 0 0 0 0 0 0 - -4.9824 -0.7621 2.1704 C 0 0 0 0 0 0 - -4.0225 -1.4445 1.1971 C 0 0 0 0 0 0 - -3.3975 -0.4847 0.3499 O 0 0 0 0 0 0 - -2.8442 -2.1453 1.8545 C 0 0 0 0 0 0 - -3.3503 -3.3213 2.4902 O 0 0 0 0 0 0 - -1.9798 -2.3590 0.6261 C 0 0 0 0 0 0 - -2.5331 -3.3373 -0.2604 O 0 0 0 0 0 0 - -2.0135 -3.3645 -1.0758 H 0 0 0 0 0 0 - -2.0955 -0.9606 0.0081 C 0 0 0 0 0 0 - -4.1448 -3.1183 3.6238 C 0 0 0 0 0 0 - -3.2485 -3.0755 4.8688 C 0 0 0 0 0 0 - -2.3911 -4.2889 4.9224 N 0 3 0 0 0 0 - -2.1741 -4.5889 3.9840 H 0 0 0 0 0 0 - -1.5354 -4.0752 5.4134 H 0 0 0 0 0 0 - -2.8818 -5.0260 5.4068 H 0 0 0 0 0 0 - -4.0887 -2.9195 6.1405 C 0 0 0 0 0 0 - -4.6406 -1.6104 6.1908 O 0 0 0 0 0 0 - -5.0869 -1.4811 7.0387 H 0 0 0 0 0 0 - -5.2166 -3.9548 6.1884 C 0 0 0 0 0 0 - -4.6818 -5.2599 6.3692 O 0 0 0 0 0 0 - -5.4054 -5.8960 6.4544 H 0 0 0 0 0 0 - -6.0219 -3.8968 4.8934 C 0 0 0 0 0 0 - -5.1483 -4.1148 3.7685 O 0 0 0 0 0 0 - -7.1323 -4.9308 4.8317 C 0 0 0 0 0 0 - -7.6647 -5.0884 3.4600 N 0 3 0 0 0 0 - -8.3112 -4.3396 3.2621 H 0 0 0 0 0 0 - -6.9036 -5.0583 2.7984 H 0 0 0 0 0 0 - -8.1418 -5.9742 3.3847 H 0 0 0 0 0 0 - 1.1157 3.2150 1.9437 C 0 0 0 0 0 0 - 2.1497 1.1583 -0.9594 C 0 0 0 0 0 0 - 3.3782 0.4491 -0.3946 C 0 0 0 0 0 0 - 3.6893 -0.7569 -1.1987 N 0 3 0 0 0 0 - 4.4672 -1.2475 -0.7826 H 0 0 0 0 0 0 - 2.8834 -1.3628 -1.2217 H 0 0 0 0 0 0 - 3.9297 -0.4811 -2.1395 H 0 0 0 0 0 0 - 3.1300 0.0409 1.0513 C 0 0 0 0 0 0 - 4.3049 -0.5471 1.5884 O 0 0 0 0 0 0 - 4.4106 -1.4400 1.2320 H 0 0 0 0 0 0 - 2.7363 1.2692 1.8687 C 0 0 0 0 0 0 - 2.4356 0.8856 3.2043 O 0 0 0 0 0 0 - 2.2128 1.6709 3.7227 H 0 0 0 0 0 0 - -0.2320 3.6682 1.5298 N 0 3 0 0 0 0 - -0.9100 2.9533 1.7504 H 0 0 0 0 0 0 - -0.4666 4.5176 2.0213 H 0 0 0 0 0 0 - -0.2376 3.8417 0.5363 H 0 0 0 0 0 0 - 1.5143 1.9319 1.2356 C 0 0 0 0 0 0 - 1.7887 2.2670 -0.1399 O 0 0 0 0 0 0 - -2.0595 3.0730 -1.3363 C 0 0 0 0 0 0 - -3.3692 3.6805 -1.6666 N 0 3 0 0 0 0 - -3.2231 4.5335 -2.1851 H 0 0 0 0 0 0 - -3.9081 3.0353 -2.2254 H 0 0 0 0 0 0 - -3.8691 3.8859 -0.8148 H 0 0 0 0 0 0 - -1.3273 2.6854 -2.6160 C 0 0 0 0 0 0 - 0.0207 2.0571 -2.2915 C 0 0 0 0 0 0 - 0.6668 1.7128 -3.5501 N 0 3 0 0 0 0 - 1.0076 2.5522 -3.9939 H 0 0 0 0 0 0 - 1.4397 1.0883 -3.3721 H 0 0 0 0 0 0 - 0.0007 1.2585 -4.1564 H 0 0 0 0 0 0 - -0.1821 0.8156 -1.4260 C 0 0 0 0 0 0 - 1.0995 0.2433 -1.1000 O 0 0 0 0 0 0 - -0.9269 1.1701 -0.1315 C 0 0 0 0 0 0 - -1.1936 -0.0351 0.6107 O 0 0 0 0 0 0 - -2.2553 1.8636 -0.4234 C 0 0 0 0 0 0 - -2.8496 2.2834 0.7977 O 0 0 0 0 0 0 - -3.2025 1.5144 1.2663 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --62.67106780 - -> <CHROM.1> -178.04954353,-33.51637575,-70.35576724,-89.00751756,173.08867175,-83.27631768 -31.91208583,-173.69391149,176.40455165,-165.45106206,-79.90833870,-166.66517057 -59.70447379,170.73788183,-176.54087650,-74.85169738,178.32987860,-63.16155590 -74.47922472,32.55020300,-65.87188763,164.00609118,-1.69240473,-0.57270591 -1.50923031,2.27977048,0.07092909,2.31845704 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --26.8027 - -> <SCORE.INTER> --28.6081 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.26066 - -> <SCORE.INTER.REPUL> -0.252704 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --26.3854 - -> <SCORE.INTER.norm> --0.681146 - -> <SCORE.INTRA> -1.88975 - -> <SCORE.INTRA.DIHEDRAL> --2.31664 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --1.09606 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -6.77469 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.044994 - -> <SCORE.RESTR> -0.0221356 - -> <SCORE.RESTR.CAVITY> -0.0221356 - -> <SCORE.RESTR.norm> -0.000527037 - -> <SCORE.SYSTEM> --0.106454 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.169928 - -> <SCORE.SYSTEM.VDW> --0.191418 - -> <SCORE.SYSTEM.norm> --0.00253462 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.63816 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.6983 -2.7199 3.0919 O 0 0 0 0 0 0 - 3.5056 -3.0849 2.7054 H 0 0 0 0 0 0 - 2.6163 -1.3248 2.7935 C 0 0 0 0 0 0 - 2.4017 -1.0425 1.3072 C 0 0 0 0 0 0 - 1.0571 -1.3240 0.9302 O 0 0 0 0 0 0 - 2.5760 0.4137 0.9064 C 0 0 0 0 0 0 - 3.9742 0.7055 0.9632 O 0 0 0 0 0 0 - 1.9526 0.3556 -0.4756 C 0 0 0 0 0 0 - 2.7626 -0.3739 -1.4035 O 0 0 0 0 0 0 - 2.3888 -0.2920 -2.2918 H 0 0 0 0 0 0 - 0.6904 -0.4447 -0.1333 C 0 0 0 0 0 0 - 4.3833 1.5774 1.9780 C 0 0 0 0 0 0 - 5.8450 1.9802 1.7403 C 0 0 0 0 0 0 - 6.6904 0.7668 1.5879 N 0 3 0 0 0 0 - 7.5819 0.9198 2.0349 H 0 0 0 0 0 0 - 6.2293 -0.0212 2.0184 H 0 0 0 0 0 0 - 6.8336 0.5779 0.6068 H 0 0 0 0 0 0 - 6.3516 2.8850 2.8681 C 0 0 0 0 0 0 - 5.7282 4.1591 2.7749 O 0 0 0 0 0 0 - 4.7690 4.0541 2.8381 H 0 0 0 0 0 0 - 6.0630 2.2710 4.2415 C 0 0 0 0 0 0 - 6.8591 1.1097 4.4404 O 0 0 0 0 0 0 - 6.5386 0.3974 3.8699 H 0 0 0 0 0 0 - 4.5833 1.9116 4.3423 C 0 0 0 0 0 0 - 4.2283 1.0129 3.2735 O 0 0 0 0 0 0 - 4.2170 1.2447 5.6565 C 0 0 0 0 0 0 - 2.7865 0.8691 5.7054 N 0 3 0 0 0 0 - 2.5458 0.3526 4.8730 H 0 0 0 0 0 0 - 2.6174 0.2947 6.5175 H 0 0 0 0 0 0 - 2.2219 1.7035 5.7593 H 0 0 0 0 0 0 - -4.3899 -2.8075 4.1000 C 0 0 0 0 0 0 - -1.6038 -2.1088 1.7598 C 0 0 0 0 0 0 - -0.9927 -3.4995 1.6065 C 0 0 0 0 0 0 - -0.1644 -3.5636 0.3788 N 0 3 0 0 0 0 - -0.7511 -3.4248 -0.4308 H 0 0 0 0 0 0 - 0.5404 -2.8429 0.4107 H 0 0 0 0 0 0 - 0.2813 -4.4675 0.3204 H 0 0 0 0 0 0 - -2.0923 -4.5502 1.5285 C 0 0 0 0 0 0 - -1.5112 -5.8435 1.4645 O 0 0 0 0 0 0 - -2.1588 -6.4712 1.1148 H 0 0 0 0 0 0 - -2.9933 -4.4391 2.7564 C 0 0 0 0 0 0 - -4.0629 -5.3706 2.6575 O 0 0 0 0 0 0 - -4.5414 -5.2251 1.8299 H 0 0 0 0 0 0 - -4.3062 -1.4084 4.5781 N 0 3 0 0 0 0 - -5.2255 -1.0892 4.8472 H 0 0 0 0 0 0 - -3.6874 -1.3616 5.3737 H 0 0 0 0 0 0 - -3.9495 -0.8217 3.8393 H 0 0 0 0 0 0 - -3.5525 -3.0208 2.8510 C 0 0 0 0 0 0 - -2.4743 -2.0639 2.8873 O 0 0 0 0 0 0 - -3.3777 1.9684 -1.1511 C 0 0 0 0 0 0 - -3.7818 3.3881 -1.2705 N 0 3 0 0 0 0 - -3.6962 3.8390 -0.3720 H 0 0 0 0 0 0 - -3.1845 3.8531 -1.9383 H 0 0 0 0 0 0 - -4.7396 3.4401 -1.5830 H 0 0 0 0 0 0 - -4.4111 1.1992 -0.3358 C 0 0 0 0 0 0 - -4.0072 -0.2625 -0.2029 C 0 0 0 0 0 0 - -5.0312 -0.9385 0.5810 N 0 3 0 0 0 0 - -5.0980 -0.5072 1.4905 H 0 0 0 0 0 0 - -5.9200 -0.8661 0.1079 H 0 0 0 0 0 0 - -4.7854 -1.9111 0.6872 H 0 0 0 0 0 0 - -2.6447 -0.3628 0.4789 C 0 0 0 0 0 0 - -2.2571 -1.7473 0.5754 O 0 0 0 0 0 0 - -1.5814 0.4109 -0.3128 C 0 0 0 0 0 0 - -0.3354 0.3839 0.4093 O 0 0 0 0 0 0 - -1.9896 1.8672 -0.5209 C 0 0 0 0 0 0 - -1.0403 2.5106 -1.3608 O 0 0 0 0 0 0 - -0.1498 2.3645 -1.0129 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --161.48134717 - -> <CHROM.1> -67.48507543,75.05817277,-111.06590056,-169.73546656,-172.85123931,-124.64888536 --142.05346981,59.10029892,-71.05370325,-178.13329541,50.51777814,148.91966463 -137.18321529,-167.93824401,-63.62717676,-160.61516809,-55.77318243,69.71197012 --59.80037454,-141.67805888,107.55414376,-173.88295982,0.47944952,-0.40760037 -1.67768660,-0.22477416,0.36629063,2.56355955 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --26.2803 - -> <SCORE.INTER> --38.5314 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.47081 - -> <SCORE.INTER.REPUL> -0.900139 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --35.4313 - -> <SCORE.INTER.norm> --0.917413 - -> <SCORE.INTRA> -11.7793 - -> <SCORE.INTRA.DIHEDRAL> -16.9312 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.565112 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.00904543 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -1.3471 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.28046 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.471757 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -1.64082 - -> <SCORE.SYSTEM.VDW> --0.348652 - -> <SCORE.SYSTEM.norm> -0.0112323 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.625721 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -2.6376 -2.1185 0.4034 O 0 0 0 0 0 0 - -2.8726 -1.9862 1.3317 H 0 0 0 0 0 0 - -2.1197 -3.4386 0.2270 C 0 0 0 0 0 0 - -0.8475 -3.6950 1.0336 C 0 0 0 0 0 0 - 0.2884 -3.1489 0.3694 O 0 0 0 0 0 0 - -0.8116 -3.0176 2.3943 C 0 0 0 0 0 0 - -1.7268 -3.7168 3.2410 O 0 0 0 0 0 0 - 0.6634 -3.1884 2.7054 C 0 0 0 0 0 0 - 1.0051 -4.5527 2.9720 O 0 0 0 0 0 0 - 0.3693 -4.9284 3.5965 H 0 0 0 0 0 0 - 1.2431 -2.7529 1.3545 C 0 0 0 0 0 0 - -2.8411 -2.9929 3.6785 C 0 0 0 0 0 0 - -3.4469 -3.6886 4.9050 C 0 0 0 0 0 0 - -3.7180 -5.1180 4.5989 N 0 3 0 0 0 0 - -4.5000 -5.1836 3.9649 H 0 0 0 0 0 0 - -2.9026 -5.5312 4.1708 H 0 0 0 0 0 0 - -3.9349 -5.6094 5.4534 H 0 0 0 0 0 0 - -4.7104 -2.9611 5.3760 C 0 0 0 0 0 0 - -4.3550 -1.7119 5.9537 O 0 0 0 0 0 0 - -5.1569 -1.2280 6.1940 H 0 0 0 0 0 0 - -5.6821 -2.7321 4.2143 C 0 0 0 0 0 0 - -6.2246 -3.9702 3.7728 O 0 0 0 0 0 0 - -6.9025 -3.8047 3.1030 H 0 0 0 0 0 0 - -4.9535 -2.0432 3.0639 C 0 0 0 0 0 0 - -3.8216 -2.8383 2.6607 O 0 0 0 0 0 0 - -5.8311 -1.8248 1.8440 C 0 0 0 0 0 0 - -5.2316 -0.8574 0.8982 N 0 3 0 0 0 0 - -4.9455 -0.0301 1.3996 H 0 0 0 0 0 0 - -4.4279 -1.2755 0.4541 H 0 0 0 0 0 0 - -5.9125 -0.6078 0.1967 H 0 0 0 0 0 0 - -1.3200 3.1873 1.0017 C 0 0 0 0 0 0 - 1.0180 0.7161 -0.4660 C 0 0 0 0 0 0 - 0.9334 1.0751 -1.9476 C 0 0 0 0 0 0 - 2.1111 0.5417 -2.6729 N 0 3 0 0 0 0 - 2.9368 1.0518 -2.3956 H 0 0 0 0 0 0 - 2.2290 -0.4350 -2.4506 H 0 0 0 0 0 0 - 1.9694 0.6456 -3.6670 H 0 0 0 0 0 0 - 0.8780 2.5873 -2.1188 C 0 0 0 0 0 0 - 0.7214 2.9053 -3.4931 O 0 0 0 0 0 0 - 0.8295 3.8584 -3.6181 H 0 0 0 0 0 0 - -0.2903 3.1503 -1.3127 C 0 0 0 0 0 0 - -0.3073 4.5686 -1.4116 O 0 0 0 0 0 0 - -1.0460 4.9188 -0.8951 H 0 0 0 0 0 0 - -2.5340 2.3882 0.7176 N 0 3 0 0 0 0 - -3.3440 2.9908 0.7298 H 0 0 0 0 0 0 - -2.4482 1.9581 -0.1911 H 0 0 0 0 0 0 - -2.6370 1.6723 1.4204 H 0 0 0 0 0 0 - -0.1450 2.7378 0.1508 C 0 0 0 0 0 0 - -0.0625 1.3018 0.2554 O 0 0 0 0 0 0 - 4.1730 -0.4025 3.5252 C 0 0 0 0 0 0 - 4.4289 -0.7336 4.9459 N 0 3 0 0 0 0 - 5.3927 -0.5359 5.1690 H 0 0 0 0 0 0 - 3.8265 -0.1775 5.5348 H 0 0 0 0 0 0 - 4.2413 -1.7124 5.1022 H 0 0 0 0 0 0 - 4.0435 1.1071 3.3571 C 0 0 0 0 0 0 - 3.7777 1.4623 1.9009 C 0 0 0 0 0 0 - 3.6665 2.9111 1.8084 N 0 3 0 0 0 0 - 3.1946 3.1582 0.9517 H 0 0 0 0 0 0 - 3.1393 3.2593 2.5957 H 0 0 0 0 0 0 - 4.5887 3.3198 1.8144 H 0 0 0 0 0 0 - 2.4923 0.7862 1.4298 C 0 0 0 0 0 0 - 2.2630 1.1043 0.0432 O 0 0 0 0 0 0 - 2.5860 -0.7369 1.5952 C 0 0 0 0 0 0 - 1.3237 -1.3337 1.2415 O 0 0 0 0 0 0 - 2.9183 -1.1231 3.0344 C 0 0 0 0 0 0 - 3.1174 -2.5282 3.1146 O 0 0 0 0 0 0 - 3.1929 -2.7913 4.0422 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -48.88082555 - -> <CHROM.1> --61.65070396,-80.23723846,-114.87915938,-161.29058519,-47.57816693,-150.74409401 --71.48950582,176.09232396,174.20839955,164.91434230,-49.35788442,72.61458264 --141.01558432,-178.21452600,-69.57651574,-170.91653795,-179.67663288,-76.78704428 --161.09868679,-170.86074965,-179.44867814,66.44595662,-0.50386415,-0.82231695 -1.66600222,2.35619044,0.11137463,2.40672497 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --25.7718 - -> <SCORE.INTER> --29.574 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.21818 - -> <SCORE.INTER.REPUL> -0.339923 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --27.9318 - -> <SCORE.INTER.norm> --0.704142 - -> <SCORE.INTRA> -3.57193 - -> <SCORE.INTRA.DIHEDRAL> --0.587741 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.917174 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.0172053 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -6.89817 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.0850459 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.230214 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.706763 - -> <SCORE.SYSTEM.POLAR> --0.0448244 - -> <SCORE.SYSTEM.VDW> -0.029235 - -> <SCORE.SYSTEM.norm> -0.00548128 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.613615 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.8474 -2.3307 4.0331 O 0 0 0 0 0 0 - 3.4038 -3.1080 3.8892 H 0 0 0 0 0 0 - 3.0865 -1.3758 2.9972 C 0 0 0 0 0 0 - 2.4662 -1.7764 1.6594 C 0 0 0 0 0 0 - 1.0781 -2.0582 1.8123 O 0 0 0 0 0 0 - 2.4836 -0.6859 0.6002 C 0 0 0 0 0 0 - 3.8353 -0.5456 0.1571 O 0 0 0 0 0 0 - 1.5082 -1.2989 -0.3872 C 0 0 0 0 0 0 - 2.0539 -2.4483 -1.0431 O 0 0 0 0 0 0 - 2.9328 -2.2366 -1.3869 H 0 0 0 0 0 0 - 0.4104 -1.7229 0.5956 C 0 0 0 0 0 0 - 4.1251 0.6006 -0.5909 C 0 0 0 0 0 0 - 5.6038 0.5766 -1.0012 C 0 0 0 0 0 0 - 6.4629 0.3852 0.1969 N 0 3 0 0 0 0 - 5.9492 0.6482 1.0245 H 0 0 0 0 0 0 - 6.7354 -0.5844 0.2645 H 0 0 0 0 0 0 - 7.2874 0.9615 0.1149 H 0 0 0 0 0 0 - 5.9776 1.8492 -1.7683 C 0 0 0 0 0 0 - 5.3669 1.8300 -3.0517 O 0 0 0 0 0 0 - 5.4458 0.9450 -3.4331 H 0 0 0 0 0 0 - 5.5357 3.1031 -1.0076 C 0 0 0 0 0 0 - 6.3058 3.2588 0.1777 O 0 0 0 0 0 0 - 6.1097 2.5338 0.7872 H 0 0 0 0 0 0 - 4.0547 2.9949 -0.6558 C 0 0 0 0 0 0 - 3.8248 1.7984 0.1134 O 0 0 0 0 0 0 - 3.5424 4.1757 0.1499 C 0 0 0 0 0 0 - 4.2118 4.2787 1.4656 N 0 3 0 0 0 0 - 3.6667 4.8696 2.0749 H 0 0 0 0 0 0 - 4.2934 3.3598 1.8741 H 0 0 0 0 0 0 - 5.1311 4.6764 1.3444 H 0 0 0 0 0 0 - -6.8165 -2.4183 2.8228 C 0 0 0 0 0 0 - -3.1637 -2.1241 2.2775 C 0 0 0 0 0 0 - -2.7105 -3.5578 2.5422 C 0 0 0 0 0 0 - -1.3749 -3.7927 1.9433 N 0 3 0 0 0 0 - -1.0552 -4.7189 2.1861 H 0 0 0 0 0 0 - -1.4372 -3.7109 0.9400 H 0 0 0 0 0 0 - -0.7226 -3.1081 2.2967 H 0 0 0 0 0 0 - -3.7095 -4.5421 1.9487 C 0 0 0 0 0 0 - -3.3182 -5.8685 2.2682 O 0 0 0 0 0 0 - -3.2103 -5.9512 3.2258 H 0 0 0 0 0 0 - -5.1018 -4.2562 2.5069 C 0 0 0 0 0 0 - -6.0522 -5.1259 1.9054 O 0 0 0 0 0 0 - -5.8289 -6.0427 2.1167 H 0 0 0 0 0 0 - -7.3160 -1.1400 2.2665 N 0 3 0 0 0 0 - -6.7017 -0.3888 2.5452 H 0 0 0 0 0 0 - -7.3406 -1.1985 1.2595 H 0 0 0 0 0 0 - -8.2451 -0.9618 2.6160 H 0 0 0 0 0 0 - -5.4777 -2.8040 2.2184 C 0 0 0 0 0 0 - -4.4846 -1.9157 2.7702 O 0 0 0 0 0 0 - -2.3229 1.6309 -1.4221 C 0 0 0 0 0 0 - -2.1049 3.0503 -1.7842 N 0 3 0 0 0 0 - -1.2850 3.1268 -2.3670 H 0 0 0 0 0 0 - -2.9086 3.3965 -2.2875 H 0 0 0 0 0 0 - -1.9735 3.5951 -0.9454 H 0 0 0 0 0 0 - -3.6920 1.4631 -0.7729 C 0 0 0 0 0 0 - -3.9290 0.0082 -0.3930 C 0 0 0 0 0 0 - -5.2477 -0.0842 0.2175 N 0 3 0 0 0 0 - -5.5243 0.8237 0.5594 H 0 0 0 0 0 0 - -5.9151 -0.4031 -0.4694 H 0 0 0 0 0 0 - -5.2173 -0.7378 0.9852 H 0 0 0 0 0 0 - -2.8458 -0.4562 0.5777 C 0 0 0 0 0 0 - -3.0610 -1.8416 0.9101 O 0 0 0 0 0 0 - -1.4515 -0.2908 -0.0427 C 0 0 0 0 0 0 - -0.4508 -0.6379 0.9335 O 0 0 0 0 0 0 - -1.2086 1.1467 -0.4957 C 0 0 0 0 0 0 - 0.0384 1.2263 -1.1732 O 0 0 0 0 0 0 - 0.1587 2.1193 -1.5246 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -63.25234973 - -> <CHROM.1> -74.08303972,53.55372660,-166.03148111,-179.01769791,-49.47731201,-167.10421187 --20.70911704,-42.48553978,-66.11497954,-63.05579388,-162.42983167,-166.06480354 --65.77373070,-152.45272549,175.61502521,54.50341066,61.60851334,-169.19374394 --21.51500190,-124.89529836,119.44033074,53.11250959,-0.00805497,-0.52211868 -0.64649825,-0.48239184,0.01585901,2.65893487 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --25.7143 - -> <SCORE.INTER> --34.7496 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.55424 - -> <SCORE.INTER.REPUL> -0.602072 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --29.8756 - -> <SCORE.INTER.norm> --0.827372 - -> <SCORE.INTRA> -8.65704 - -> <SCORE.INTRA.DIHEDRAL> -8.08347 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.603093 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -2.56479 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.20612 - -> <SCORE.RESTR> -0.259076 - -> <SCORE.RESTR.CAVITY> -0.259076 - -> <SCORE.RESTR.norm> -0.00616847 - -> <SCORE.SYSTEM> -0.119189 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.186211 - -> <SCORE.SYSTEM.POLAR> --0.000890705 - -> <SCORE.SYSTEM.VDW> -0.0291121 - -> <SCORE.SYSTEM.norm> -0.00283784 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.612245 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 4.2702 -1.5538 3.9747 O 0 0 0 0 0 0 - 4.6912 -2.3740 3.6840 H 0 0 0 0 0 0 - 2.8947 -1.5616 3.5873 C 0 0 0 0 0 0 - 2.7000 -1.5882 2.0720 C 0 0 0 0 0 0 - 1.3220 -1.7392 1.7439 O 0 0 0 0 0 0 - 3.0864 -0.3016 1.3600 C 0 0 0 0 0 0 - 4.5134 -0.2202 1.3746 O 0 0 0 0 0 0 - 2.4379 -0.5708 0.0151 C 0 0 0 0 0 0 - 3.1117 -1.6028 -0.7129 O 0 0 0 0 0 0 - 3.0553 -2.4339 -0.2213 H 0 0 0 0 0 0 - 1.0749 -1.0736 0.5051 C 0 0 0 0 0 0 - 5.0826 0.4682 2.4513 C 0 0 0 0 0 0 - 4.9036 1.9775 2.2386 C 0 0 0 0 0 0 - 5.4291 2.3707 0.9046 N 0 3 0 0 0 0 - 4.9903 1.8082 0.1912 H 0 0 0 0 0 0 - 5.2261 3.3451 0.7364 H 0 0 0 0 0 0 - 6.4277 2.2261 0.8807 H 0 0 0 0 0 0 - 5.5722 2.7703 3.3664 C 0 0 0 0 0 0 - 4.8344 2.6034 4.5699 O 0 0 0 0 0 0 - 4.8345 1.6697 4.8212 H 0 0 0 0 0 0 - 7.0179 2.3126 3.5823 C 0 0 0 0 0 0 - 7.8239 2.6811 2.4702 O 0 0 0 0 0 0 - 7.9083 3.6441 2.4381 H 0 0 0 0 0 0 - 7.0540 0.7989 3.7727 C 0 0 0 0 0 0 - 6.4568 0.1519 2.6322 O 0 0 0 0 0 0 - 8.4598 0.2495 3.9402 C 0 0 0 0 0 0 - 8.4529 -1.1879 4.2917 N 0 3 0 0 0 0 - 8.1522 -1.7276 3.4943 H 0 0 0 0 0 0 - 9.3831 -1.4732 4.5586 H 0 0 0 0 0 0 - 7.8192 -1.3422 5.0614 H 0 0 0 0 0 0 - -5.8840 -2.5786 1.9459 C 0 0 0 0 0 0 - -2.2546 -2.0353 1.4361 C 0 0 0 0 0 0 - -1.7475 -3.4742 1.3765 C 0 0 0 0 0 0 - -0.4165 -3.5225 0.7256 N 0 3 0 0 0 0 - -0.1630 -4.4834 0.5486 H 0 0 0 0 0 0 - -0.4503 -3.0177 -0.1469 H 0 0 0 0 0 0 - 0.2704 -3.0996 1.3325 H 0 0 0 0 0 0 - -2.7234 -4.3426 0.5940 C 0 0 0 0 0 0 - -2.2807 -5.6910 0.6119 O 0 0 0 0 0 0 - -1.5192 -5.7884 0.0235 H 0 0 0 0 0 0 - -4.1136 -4.2377 1.2170 C 0 0 0 0 0 0 - -5.0451 -4.9909 0.4511 O 0 0 0 0 0 0 - -5.8838 -5.0478 0.9290 H 0 0 0 0 0 0 - -6.3003 -1.1575 1.9342 N 0 3 0 0 0 0 - -6.6168 -0.9071 1.0088 H 0 0 0 0 0 0 - -7.0509 -1.0218 2.5948 H 0 0 0 0 0 0 - -5.5172 -0.5759 2.1905 H 0 0 0 0 0 0 - -4.5446 -2.7728 1.2566 C 0 0 0 0 0 0 - -3.5722 -1.9890 1.9775 O 0 0 0 0 0 0 - -1.6449 2.4834 -1.3243 C 0 0 0 0 0 0 - -1.5848 3.9624 -1.3726 N 0 3 0 0 0 0 - -0.6298 4.2559 -1.5127 H 0 0 0 0 0 0 - -2.1549 4.2976 -2.1352 H 0 0 0 0 0 0 - -1.9294 4.3417 -0.5036 H 0 0 0 0 0 0 - -3.0511 2.0311 -0.9472 C 0 0 0 0 0 0 - -3.1272 0.5118 -0.8914 C 0 0 0 0 0 0 - -4.4894 0.1465 -0.5296 N 0 3 0 0 0 0 - -4.4734 -0.6770 0.0529 H 0 0 0 0 0 0 - -4.9193 0.9077 -0.0248 H 0 0 0 0 0 0 - -5.0197 -0.0437 -1.3663 H 0 0 0 0 0 0 - -2.1299 -0.0188 0.1359 C 0 0 0 0 0 0 - -2.1882 -1.4584 0.1623 O 0 0 0 0 0 0 - -0.7026 0.4280 -0.2096 C 0 0 0 0 0 0 - 0.1961 0.0008 0.8317 O 0 0 0 0 0 0 - -0.6085 1.9462 -0.3387 C 0 0 0 0 0 0 - 0.6945 2.3049 -0.7794 O 0 0 0 0 0 0 - 0.8322 1.9787 -1.6794 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -54.43012056 - -> <CHROM.1> --63.43891967,173.78507443,-91.87409239,-75.80987078,62.79663693,-151.17215767 -54.51811822,61.74437863,67.68090233,172.80817056,70.35990796,-178.20995864 -74.78541278,-156.99871431,-170.34336949,-73.89484100,170.27126681,173.24258957 --144.75839887,-133.05342200,107.80226249,-56.05488936,0.94798638,-0.47464533 -1.34284288,-0.18360466,0.31219772,2.79325396 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --25.0761 - -> <SCORE.INTER> --32.2596 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --7.22103 - -> <SCORE.INTER.REPUL> -1.32337 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --28.725 - -> <SCORE.INTER.norm> --0.768086 - -> <SCORE.INTRA> -7.10462 - -> <SCORE.INTRA.DIHEDRAL> -7.38411 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.175736 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -2.81507 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.169158 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.0788326 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.282373 - -> <SCORE.SYSTEM.POLAR> --0.0227958 - -> <SCORE.SYSTEM.VDW> -0.0151522 - -> <SCORE.SYSTEM.norm> -0.00187697 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.597051 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 6.3515 3.1740 -0.1124 O 0 0 0 0 0 0 - 6.5282 2.8066 0.7641 H 0 0 0 0 0 0 - 5.1808 2.5622 -0.6577 C 0 0 0 0 0 0 - 3.9931 2.5805 0.3034 C 0 0 0 0 0 0 - 2.9051 1.8288 -0.2263 O 0 0 0 0 0 0 - 4.2527 1.9151 1.6455 C 0 0 0 0 0 0 - 5.1197 2.7771 2.3863 O 0 0 0 0 0 0 - 2.8217 1.8091 2.1384 C 0 0 0 0 0 0 - 2.2682 3.0870 2.4698 O 0 0 0 0 0 0 - 2.8532 3.5403 3.0925 H 0 0 0 0 0 0 - 2.1702 1.2664 0.8610 C 0 0 0 0 0 0 - 5.5269 2.3139 3.6420 C 0 0 0 0 0 0 - 6.5060 3.3213 4.2599 C 0 0 0 0 0 0 - 7.6171 3.6000 3.3123 N 0 3 0 0 0 0 - 8.1941 4.3419 3.6794 H 0 0 0 0 0 0 - 8.1754 2.7675 3.1935 H 0 0 0 0 0 0 - 7.2361 3.8796 2.4204 H 0 0 0 0 0 0 - 7.0265 2.8180 5.6102 C 0 0 0 0 0 0 - 5.9825 2.8687 6.5735 O 0 0 0 0 0 0 - 5.5441 3.7294 6.5288 H 0 0 0 0 0 0 - 7.5545 1.3844 5.4997 C 0 0 0 0 0 0 - 8.7416 1.3542 4.7174 O 0 0 0 0 0 0 - 9.4580 1.7880 5.2014 H 0 0 0 0 0 0 - 6.4904 0.4929 4.8658 C 0 0 0 0 0 0 - 6.1177 1.0223 3.5786 O 0 0 0 0 0 0 - 6.9503 -0.9407 4.6676 C 0 0 0 0 0 0 - 8.2652 -1.0106 3.9923 N 0 3 0 0 0 0 - 8.9024 -1.5562 4.5526 H 0 0 0 0 0 0 - 8.1562 -1.4455 3.0884 H 0 0 0 0 0 0 - 8.6327 -0.0782 3.8755 H 0 0 0 0 0 0 - -4.7399 -0.1637 1.1197 C 0 0 0 0 0 0 - -1.4222 -0.4312 -0.5077 C 0 0 0 0 0 0 - -1.4227 0.8192 -1.3838 C 0 0 0 0 0 0 - -0.0369 1.1737 -1.7729 N 0 3 0 0 0 0 - 0.4432 1.5746 -0.9807 H 0 0 0 0 0 0 - 0.4499 0.3440 -2.0762 H 0 0 0 0 0 0 - -0.0603 1.8444 -2.5269 H 0 0 0 0 0 0 - -2.0497 1.9860 -0.6325 C 0 0 0 0 0 0 - -2.1149 3.1201 -1.4834 O 0 0 0 0 0 0 - -1.2245 3.3501 -1.7833 H 0 0 0 0 0 0 - -3.4508 1.5989 -0.1648 C 0 0 0 0 0 0 - -4.0163 2.6578 0.5971 O 0 0 0 0 0 0 - -3.7191 2.5890 1.5146 H 0 0 0 0 0 0 - -5.3277 -1.0754 0.1115 N 0 3 0 0 0 0 - -4.6372 -1.2869 -0.5941 H 0 0 0 0 0 0 - -5.6215 -1.9293 0.5615 H 0 0 0 0 0 0 - -6.1238 -0.6310 -0.3196 H 0 0 0 0 0 0 - -3.3714 0.3352 0.6896 C 0 0 0 0 0 0 - -2.7403 -0.7272 -0.0539 O 0 0 0 0 0 0 - 1.5626 -3.1486 2.8690 C 0 0 0 0 0 0 - 2.3818 -4.3316 3.2192 N 0 3 0 0 0 0 - 3.0065 -4.0963 3.9755 H 0 0 0 0 0 0 - 1.7767 -5.0872 3.5056 H 0 0 0 0 0 0 - 2.9197 -4.6182 2.4153 H 0 0 0 0 0 0 - 0.3165 -3.5848 2.1067 C 0 0 0 0 0 0 - -0.5347 -2.3779 1.7379 C 0 0 0 0 0 0 - -1.7041 -2.8605 1.0170 N 0 3 0 0 0 0 - -2.3430 -2.0954 0.8618 H 0 0 0 0 0 0 - -1.4171 -3.2450 0.1289 H 0 0 0 0 0 0 - -2.1622 -3.5761 1.5607 H 0 0 0 0 0 0 - 0.2783 -1.4157 0.8749 C 0 0 0 0 0 0 - -0.5250 -0.2633 0.5538 O 0 0 0 0 0 0 - 1.5475 -0.9642 1.6107 C 0 0 0 0 0 0 - 2.3413 -0.1434 0.7328 O 0 0 0 0 0 0 - 2.3909 -2.1572 2.0533 C 0 0 0 0 0 0 - 3.4864 -1.6998 2.8350 O 0 0 0 0 0 0 - 4.1875 -2.3660 2.8295 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --62.35193059 - -> <CHROM.1> -50.31187443,-173.40463238,-177.44161639,176.96239282,-53.43753336,-171.95546602 -173.33193139,-47.55834382,69.02813051,-49.84562078,125.26221973,87.81427647 -8.36696846,-138.65039471,-74.20884815,-58.68500432,-84.38815735,-160.24240383 -172.92068595,-81.10859182,95.98270401,79.48810967,2.23341749,0.59713664,1.79653503 -0.00639069,-0.42074146,-0.39150068 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --25.0677 - -> <SCORE.INTER> --28.1572 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.79067 - -> <SCORE.INTER.REPUL> -0.0736671 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --23.2373 - -> <SCORE.INTER.norm> --0.67041 - -> <SCORE.INTRA> -3.19714 - -> <SCORE.INTRA.DIHEDRAL> -8.64685 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --1.4484 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.0688477 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -3.45404 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.0761223 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.107573 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.162339 - -> <SCORE.SYSTEM.VDW> --0.188742 - -> <SCORE.SYSTEM.norm> --0.00256125 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.596849 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 1.1469 -4.2732 2.6028 O 0 0 0 0 0 0 - 0.9060 -3.7073 3.3486 H 0 0 0 0 0 0 - 2.4458 -3.9103 2.1301 C 0 0 0 0 0 0 - 2.4493 -2.6083 1.3305 C 0 0 0 0 0 0 - 1.2824 -2.5125 0.5190 O 0 0 0 0 0 0 - 2.3886 -1.3452 2.1746 C 0 0 0 0 0 0 - 3.6627 -1.1937 2.8046 O 0 0 0 0 0 0 - 2.0505 -0.3467 1.0834 C 0 0 0 0 0 0 - 3.1474 -0.1313 0.1893 O 0 0 0 0 0 0 - 2.8982 0.5266 -0.4744 H 0 0 0 0 0 0 - 0.9401 -1.1336 0.3773 C 0 0 0 0 0 0 - 3.7694 -0.1624 3.7439 C 0 0 0 0 0 0 - 3.9756 1.1702 3.0111 C 0 0 0 0 0 0 - 5.1247 1.0647 2.0737 N 0 3 0 0 0 0 - 5.9268 0.6998 2.5649 H 0 0 0 0 0 0 - 4.8843 0.4442 1.3147 H 0 0 0 0 0 0 - 5.3426 1.9787 1.7049 H 0 0 0 0 0 0 - 4.1624 2.3180 4.0087 C 0 0 0 0 0 0 - 2.9299 2.5868 4.6639 O 0 0 0 0 0 0 - 2.6192 1.7858 5.1075 H 0 0 0 0 0 0 - 5.2338 1.9773 5.0491 C 0 0 0 0 0 0 - 6.5174 1.9299 4.4390 O 0 0 0 0 0 0 - 6.7871 2.8235 4.1855 H 0 0 0 0 0 0 - 4.9137 0.6316 5.6938 C 0 0 0 0 0 0 - 4.8197 -0.3839 4.6761 O 0 0 0 0 0 0 - 5.9572 0.1879 6.7038 C 0 0 0 0 0 0 - 5.4009 -0.7637 7.6911 N 0 3 0 0 0 0 - 5.7792 -0.5608 8.6039 H 0 0 0 0 0 0 - 4.3963 -0.6729 7.7164 H 0 0 0 0 0 0 - 5.6475 -1.7053 7.4258 H 0 0 0 0 0 0 - -6.5449 -2.3217 3.7441 C 0 0 0 0 0 0 - -3.0144 -2.0951 2.6433 C 0 0 0 0 0 0 - -2.6272 -3.5711 2.5918 C 0 0 0 0 0 0 - -1.4243 -3.7568 1.7455 N 0 3 0 0 0 0 - -1.6022 -4.4771 1.0610 H 0 0 0 0 0 0 - -1.2077 -2.8917 1.2745 H 0 0 0 0 0 0 - -0.6439 -4.0287 2.3251 H 0 0 0 0 0 0 - -3.7751 -4.3953 2.0245 C 0 0 0 0 0 0 - -3.4325 -5.7724 2.0541 O 0 0 0 0 0 0 - -3.1970 -6.0269 2.9571 H 0 0 0 0 0 0 - -5.0367 -4.1499 2.8491 C 0 0 0 0 0 0 - -6.1300 -4.8622 2.2844 O 0 0 0 0 0 0 - -6.2401 -4.6029 1.3593 H 0 0 0 0 0 0 - -6.1726 -2.2789 5.1768 N 0 3 0 0 0 0 - -6.9940 -2.4350 5.7427 H 0 0 0 0 0 0 - -5.4905 -2.9973 5.3683 H 0 0 0 0 0 0 - -5.7805 -1.3757 5.3951 H 0 0 0 0 0 0 - -5.3503 -2.6551 2.8674 C 0 0 0 0 0 0 - -4.2217 -1.9179 3.3796 O 0 0 0 0 0 0 - -1.9175 1.9947 -0.6038 C 0 0 0 0 0 0 - -1.4207 3.3749 -0.8081 N 0 3 0 0 0 0 - -2.0293 4.0251 -0.3341 H 0 0 0 0 0 0 - -0.4865 3.4551 -0.4344 H 0 0 0 0 0 0 - -1.4071 3.5848 -1.7948 H 0 0 0 0 0 0 - -3.1729 2.0155 0.2609 C 0 0 0 0 0 0 - -3.6939 0.6022 0.4814 C 0 0 0 0 0 0 - -4.8885 0.6914 1.3091 N 0 3 0 0 0 0 - -5.5471 1.3249 0.8819 H 0 0 0 0 0 0 - -5.3077 -0.2229 1.3948 H 0 0 0 0 0 0 - -4.6381 1.0334 2.2244 H 0 0 0 0 0 0 - -2.6212 -0.2441 1.1628 C 0 0 0 0 0 0 - -3.1116 -1.5871 1.3423 O 0 0 0 0 0 0 - -1.3379 -0.2776 0.3212 C 0 0 0 0 0 0 - -0.3154 -0.9946 1.0389 O 0 0 0 0 0 0 - -0.8266 1.1302 0.0261 C 0 0 0 0 0 0 - 0.2862 1.0557 -0.8552 O 0 0 0 0 0 0 - 0.6886 1.9309 -0.9420 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --174.26269092 - -> <CHROM.1> --74.97810144,-38.08713783,-173.37570090,-80.17707634,-178.52503008,-132.54355418 --51.25946923,57.81124985,69.87221221,156.28145197,-140.65164835,79.78186294 --156.97699977,-141.53286745,-128.65747159,55.67530917,-56.23143841,-0.43055836 -54.35562333,-127.76966601,179.01038504,65.87674918,0.04937114,-0.88978791 -2.39601526,-0.12717319,0.35430514,2.49636535 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --24.6437 - -> <SCORE.INTER> --31.3217 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.87539 - -> <SCORE.INTER.REPUL> -1.90611 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --31.876 - -> <SCORE.INTER.norm> --0.745755 - -> <SCORE.INTRA> -6.83937 - -> <SCORE.INTRA.DIHEDRAL> -16.4398 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --1.557 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -3.91326 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.162842 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.161303 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.291231 - -> <SCORE.SYSTEM.VDW> --0.306918 - -> <SCORE.SYSTEM.norm> --0.00384055 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.586754 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.2388 -5.0312 2.7714 O 0 0 0 0 0 0 - 1.7285 -5.6118 3.3518 H 0 0 0 0 0 0 - 1.8041 -3.6813 2.9469 C 0 0 0 0 0 0 - 2.1573 -2.7804 1.7643 C 0 0 0 0 0 0 - 1.0662 -2.6960 0.8522 O 0 0 0 0 0 0 - 2.4169 -1.3274 2.1289 C 0 0 0 0 0 0 - 3.6782 -1.2767 2.7996 O 0 0 0 0 0 0 - 2.3649 -0.7212 0.7391 C 0 0 0 0 0 0 - 3.4915 -1.1004 -0.0584 O 0 0 0 0 0 0 - 4.3016 -0.7582 0.3443 H 0 0 0 0 0 0 - 1.0970 -1.4136 0.2253 C 0 0 0 0 0 0 - 4.1559 -0.0021 3.1228 C 0 0 0 0 0 0 - 5.6890 -0.0367 3.1839 C 0 0 0 0 0 0 - 6.1389 -1.1176 4.1001 N 0 3 0 0 0 0 - 5.4454 -1.8500 4.1222 H 0 0 0 0 0 0 - 7.0156 -1.4947 3.7712 H 0 0 0 0 0 0 - 6.2616 -0.7417 5.0288 H 0 0 0 0 0 0 - 6.2492 1.3274 3.5996 C 0 0 0 0 0 0 - 6.0671 2.2607 2.5430 O 0 0 0 0 0 0 - 6.4550 1.9076 1.7307 H 0 0 0 0 0 0 - 5.5610 1.8449 4.8665 C 0 0 0 0 0 0 - 5.9214 1.0455 5.9860 O 0 0 0 0 0 0 - 5.6681 1.4997 6.8015 H 0 0 0 0 0 0 - 4.0472 1.8203 4.6748 C 0 0 0 0 0 0 - 3.6211 0.4835 4.3473 O 0 0 0 0 0 0 - 3.2801 2.2681 5.9065 C 0 0 0 0 0 0 - 3.1408 1.1778 6.8972 N 0 3 0 0 0 0 - 3.1395 0.2886 6.4208 H 0 0 0 0 0 0 - 3.9142 1.2107 7.5443 H 0 0 0 0 0 0 - 2.2743 1.2911 7.4016 H 0 0 0 0 0 0 - -6.0799 -0.6121 2.7058 C 0 0 0 0 0 0 - -2.9249 -1.9131 1.2634 C 0 0 0 0 0 0 - -3.2822 -3.3823 1.0517 C 0 0 0 0 0 0 - -2.3568 -3.9994 0.0718 N 0 3 0 0 0 0 - -1.4500 -4.1241 0.4973 H 0 0 0 0 0 0 - -2.7195 -4.8957 -0.2150 H 0 0 0 0 0 0 - -2.2704 -3.3980 -0.7343 H 0 0 0 0 0 0 - -4.7120 -3.5065 0.5425 C 0 0 0 0 0 0 - -5.0576 -4.8780 0.4239 O 0 0 0 0 0 0 - -5.9779 -4.9551 0.1362 H 0 0 0 0 0 0 - -5.6623 -2.8071 1.5120 C 0 0 0 0 0 0 - -6.9910 -2.8586 1.0087 O 0 0 0 0 0 0 - -7.0600 -2.2990 0.2232 H 0 0 0 0 0 0 - -5.7678 -1.0455 4.0870 N 0 3 0 0 0 0 - -4.7936 -1.3036 4.1467 H 0 0 0 0 0 0 - -5.9553 -0.2885 4.7272 H 0 0 0 0 0 0 - -6.3413 -1.8395 4.3275 H 0 0 0 0 0 0 - -5.2330 -1.3514 1.6846 C 0 0 0 0 0 0 - -3.8642 -1.2880 2.1341 O 0 0 0 0 0 0 - -0.9934 2.3190 -1.3105 C 0 0 0 0 0 0 - -0.4251 3.6865 -1.2981 N 0 3 0 0 0 0 - -1.1741 4.3619 -1.2740 H 0 0 0 0 0 0 - 0.1576 3.8014 -0.4819 H 0 0 0 0 0 0 - 0.1290 3.8281 -2.1291 H 0 0 0 0 0 0 - -2.4618 2.3612 -0.9030 C 0 0 0 0 0 0 - -3.0590 0.9610 -0.9092 C 0 0 0 0 0 0 - -4.4563 1.0704 -0.5146 N 0 3 0 0 0 0 - -4.5331 0.9606 0.4853 H 0 0 0 0 0 0 - -4.8118 1.9765 -0.7821 H 0 0 0 0 0 0 - -4.9925 0.3501 -0.9742 H 0 0 0 0 0 0 - -2.2885 0.0656 0.0583 C 0 0 0 0 0 0 - -2.8418 -1.2645 0.0255 O 0 0 0 0 0 0 - -0.8016 0.0092 -0.3188 C 0 0 0 0 0 0 - -0.0873 -0.7560 0.6705 O 0 0 0 0 0 0 - -0.1892 1.4060 -0.3864 C 0 0 0 0 0 0 - 1.1487 1.3151 -0.8579 O 0 0 0 0 0 0 - 1.5718 2.1827 -0.7985 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --174.86605145 - -> <CHROM.1> --159.08206132,94.79349054,174.86830353,-152.85571550,-63.12397818,-138.96692569 -27.72873974,-54.27931675,165.99719299,-81.49248512,-28.75192617,72.73487497 -31.82840511,-169.72246348,72.54408555,177.63102155,-68.86524899,-15.43019222 --91.52284792,-140.69729846,152.65437692,64.69269667,0.14386308,-0.62622294 -1.78946198,-0.04808126,0.38503789,2.64347019 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --23.8119 - -> <SCORE.INTER> --35.5639 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --7.63125 - -> <SCORE.INTER.REPUL> -1.99328 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --33.984 - -> <SCORE.INTER.norm> --0.846759 - -> <SCORE.INTRA> -11.9252 - -> <SCORE.INTRA.DIHEDRAL> -15.8442 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.269983 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -3.08516 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.283933 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.173227 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.260506 - -> <SCORE.SYSTEM.VDW> --0.30348 - -> <SCORE.SYSTEM.norm> --0.00412445 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.56695 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 4.8203 -0.0945 -1.0946 O 0 0 0 0 0 0 - 4.9947 -0.0915 -0.1438 H 0 0 0 0 0 0 - 3.4453 0.2175 -1.3272 C 0 0 0 0 0 0 - 2.9367 1.3658 -0.4568 C 0 0 0 0 0 0 - 1.5834 1.6774 -0.7747 O 0 0 0 0 0 0 - 2.8806 1.0574 1.0309 C 0 0 0 0 0 0 - 4.2272 1.0280 1.5096 O 0 0 0 0 0 0 - 2.0272 2.2273 1.4836 C 0 0 0 0 0 0 - 2.7284 3.4724 1.3989 O 0 0 0 0 0 0 - 2.9742 3.6423 0.4789 H 0 0 0 0 0 0 - 0.9395 2.1591 0.4051 C 0 0 0 0 0 0 - 4.4262 0.4322 2.7597 C 0 0 0 0 0 0 - 3.8432 1.3398 3.8513 C 0 0 0 0 0 0 - 4.3988 2.7129 3.7239 N 0 3 0 0 0 0 - 4.4960 3.1227 4.6407 H 0 0 0 0 0 0 - 5.3029 2.6703 3.2772 H 0 0 0 0 0 0 - 3.7746 3.2777 3.1670 H 0 0 0 0 0 0 - 4.0993 0.7525 5.2431 C 0 0 0 0 0 0 - 3.2933 -0.4034 5.4294 O 0 0 0 0 0 0 - 3.4985 -1.0535 4.7436 H 0 0 0 0 0 0 - 5.5751 0.3848 5.4250 C 0 0 0 0 0 0 - 6.3750 1.5596 5.4696 O 0 0 0 0 0 0 - 6.3908 1.9723 4.5949 H 0 0 0 0 0 0 - 6.0269 -0.5095 4.2739 C 0 0 0 0 0 0 - 5.7974 0.1612 3.0195 O 0 0 0 0 0 0 - 7.4978 -0.8801 4.3450 C 0 0 0 0 0 0 - 7.8526 -1.4856 5.6478 N 0 3 0 0 0 0 - 8.8264 -1.7488 5.6422 H 0 0 0 0 0 0 - 7.6901 -0.8162 6.3850 H 0 0 0 0 0 0 - 7.2832 -2.3037 5.8040 H 0 0 0 0 0 0 - -3.3554 -2.6688 3.4639 C 0 0 0 0 0 0 - -0.4148 -1.7287 1.4154 C 0 0 0 0 0 0 - 0.3624 -3.0427 1.3962 C 0 0 0 0 0 0 - 1.3284 -3.0511 0.2718 N 0 3 0 0 0 0 - 1.2837 -3.9402 -0.2040 H 0 0 0 0 0 0 - 1.0983 -2.3120 -0.3748 H 0 0 0 0 0 0 - 2.2616 -2.9070 0.6289 H 0 0 0 0 0 0 - -0.5957 -4.2169 1.2466 C 0 0 0 0 0 0 - 0.1307 -5.4347 1.3081 O 0 0 0 0 0 0 - -0.4553 -6.1714 1.0854 H 0 0 0 0 0 0 - -1.6387 -4.1704 2.3610 C 0 0 0 0 0 0 - -2.5782 -5.2235 2.1885 O 0 0 0 0 0 0 - -2.1480 -6.0713 2.3651 H 0 0 0 0 0 0 - -4.4764 -3.6287 3.3417 N 0 3 0 0 0 0 - -5.0893 -3.3369 2.5943 H 0 0 0 0 0 0 - -4.1116 -4.5472 3.1385 H 0 0 0 0 0 0 - -4.9918 -3.6553 4.2081 H 0 0 0 0 0 0 - -2.3611 -2.8250 2.3264 C 0 0 0 0 0 0 - -1.4087 -1.7477 2.4366 O 0 0 0 0 0 0 - -3.0223 1.8338 -1.5169 C 0 0 0 0 0 0 - -3.9125 3.0120 -1.6309 N 0 3 0 0 0 0 - -3.6801 3.6801 -0.9116 H 0 0 0 0 0 0 - -3.7916 3.4386 -2.5377 H 0 0 0 0 0 0 - -4.8721 2.7204 -1.5220 H 0 0 0 0 0 0 - -3.8282 0.6109 -1.0936 C 0 0 0 0 0 0 - -2.9251 -0.6082 -0.9701 C 0 0 0 0 0 0 - -3.7519 -1.7367 -0.5665 N 0 3 0 0 0 0 - -4.5197 -1.4062 -0.0018 H 0 0 0 0 0 0 - -4.1129 -2.2002 -1.3874 H 0 0 0 0 0 0 - -3.1958 -2.3861 -0.0312 H 0 0 0 0 0 0 - -1.8307 -0.3391 0.0602 C 0 0 0 0 0 0 - -0.9639 -1.4866 0.1505 O 0 0 0 0 0 0 - -1.0054 0.8944 -0.3318 C 0 0 0 0 0 0 - -0.0529 1.1817 0.7098 O 0 0 0 0 0 0 - -1.8929 2.1208 -0.5288 C 0 0 0 0 0 0 - -1.1068 3.2030 -1.0096 O 0 0 0 0 0 0 - -1.6422 4.0082 -1.0276 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -63.90618481 - -> <CHROM.1> -43.14776387,177.16733538,-164.20262900,-70.86292871,61.45150221,-56.24272792 --146.16383416,58.56465849,-69.48098810,54.03829374,177.86867569,-65.83349102 --73.46202930,174.37945725,-135.05724742,-171.82062090,69.48582799,112.63708064 --30.83481843,-147.38004283,169.90995463,64.96448863,1.09992931,-0.29695949 -1.59048847,-0.03794358,-0.43604659,-0.54001734 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --23.6857 - -> <SCORE.INTER> --26.4061 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.70087 - -> <SCORE.INTER.REPUL> -1.77442 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --26.8953 - -> <SCORE.INTER.norm> --0.628718 - -> <SCORE.INTRA> -2.58089 - -> <SCORE.INTRA.DIHEDRAL> --1.28437 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.893394 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -6.26062 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.0614499 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.139587 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.208304 - -> <SCORE.SYSTEM.POLAR> --0.000353197 - -> <SCORE.SYSTEM.VDW> -0.0366357 - -> <SCORE.SYSTEM.norm> -0.0033235 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.563944 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 3.5180 -3.6898 3.1282 O 0 0 0 0 0 0 - 3.6275 -2.7854 3.4515 H 0 0 0 0 0 0 - 2.3784 -3.7532 2.2684 C 0 0 0 0 0 0 - 2.3407 -2.6232 1.2406 C 0 0 0 0 0 0 - 1.1029 -2.6251 0.5352 O 0 0 0 0 0 0 - 2.3991 -1.2243 1.8333 C 0 0 0 0 0 0 - 3.7327 -1.0182 2.3049 O 0 0 0 0 0 0 - 1.9843 -0.4304 0.6088 C 0 0 0 0 0 0 - 2.9939 -0.4352 -0.4059 O 0 0 0 0 0 0 - 3.0896 -1.3296 -0.7616 H 0 0 0 0 0 0 - 0.7879 -1.2819 0.1678 C 0 0 0 0 0 0 - 4.4387 0.0389 1.7207 C 0 0 0 0 0 0 - 5.7739 0.2227 2.4549 C 0 0 0 0 0 0 - 5.5373 0.3680 3.9154 N 0 3 0 0 0 0 - 4.8130 -0.2723 4.2040 H 0 0 0 0 0 0 - 6.3885 0.1606 4.4167 H 0 0 0 0 0 0 - 5.2502 1.3144 4.1169 H 0 0 0 0 0 0 - 6.5496 1.4150 1.8857 C 0 0 0 0 0 0 - 7.0270 1.0974 0.5851 O 0 0 0 0 0 0 - 6.2780 0.9023 0.0055 H 0 0 0 0 0 0 - 5.6688 2.6664 1.8184 C 0 0 0 0 0 0 - 5.3700 3.1313 3.1286 O 0 0 0 0 0 0 - 4.7819 3.8971 3.0728 H 0 0 0 0 0 0 - 4.3767 2.3450 1.0727 C 0 0 0 0 0 0 - 3.6991 1.2530 1.7242 O 0 0 0 0 0 0 - 3.4160 3.5192 1.0052 C 0 0 0 0 0 0 - 2.4454 3.3758 -0.1026 N 0 3 0 0 0 0 - 1.8664 4.2004 -0.1512 H 0 0 0 0 0 0 - 2.9430 3.2633 -0.9731 H 0 0 0 0 0 0 - 1.8660 2.5663 0.0613 H 0 0 0 0 0 0 - -3.3843 -3.1491 4.8080 C 0 0 0 0 0 0 - -2.4273 -2.3950 1.3091 C 0 0 0 0 0 0 - -2.9205 -3.6495 0.5924 C 0 0 0 0 0 0 - -3.0676 -3.3870 -0.8592 N 0 3 0 0 0 0 - -3.6600 -4.0931 -1.2707 H 0 0 0 0 0 0 - -3.4830 -2.4782 -0.9961 H 0 0 0 0 0 0 - -2.1594 -3.4114 -1.2992 H 0 0 0 0 0 0 - -4.2624 -4.0872 1.1642 C 0 0 0 0 0 0 - -4.6725 -5.2963 0.5442 O 0 0 0 0 0 0 - -4.0291 -5.9923 0.7373 H 0 0 0 0 0 0 - -4.1342 -4.2874 2.6726 C 0 0 0 0 0 0 - -5.3992 -4.6290 3.2245 O 0 0 0 0 0 0 - -5.6921 -5.4753 2.8597 H 0 0 0 0 0 0 - -2.4230 -4.2373 5.0988 N 0 3 0 0 0 0 - -2.6557 -5.0489 4.5451 H 0 0 0 0 0 0 - -1.4892 -3.9307 4.8705 H 0 0 0 0 0 0 - -2.4696 -4.4739 6.0781 H 0 0 0 0 0 0 - -3.6226 -2.9997 3.3155 C 0 0 0 0 0 0 - -2.3698 -2.6103 2.7167 O 0 0 0 0 0 0 - -1.6035 2.4149 -0.2426 C 0 0 0 0 0 0 - -0.9674 3.7506 -0.1743 N 0 3 0 0 0 0 - -1.6817 4.4628 -0.1556 H 0 0 0 0 0 0 - -0.4072 3.8142 0.6630 H 0 0 0 0 0 0 - -0.3795 3.8850 -0.9830 H 0 0 0 0 0 0 - -2.9011 2.4142 0.5575 C 0 0 0 0 0 0 - -3.5653 1.0457 0.4981 C 0 0 0 0 0 0 - -4.7939 1.1122 1.2768 N 0 3 0 0 0 0 - -4.5742 1.3507 2.2320 H 0 0 0 0 0 0 - -5.4028 1.8157 0.8855 H 0 0 0 0 0 0 - -5.2562 0.2160 1.2517 H 0 0 0 0 0 0 - -2.6201 -0.0130 1.0613 C 0 0 0 0 0 0 - -3.2449 -1.3086 0.9755 O 0 0 0 0 0 0 - -1.2974 -0.0316 0.2827 C 0 0 0 0 0 0 - -0.3921 -0.9647 0.9027 O 0 0 0 0 0 0 - -0.6388 1.3456 0.2674 C 0 0 0 0 0 0 - 0.5131 1.3113 -0.5647 O 0 0 0 0 0 0 - 0.2462 1.1424 -1.4788 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --57.35016900 - -> <CHROM.1> -46.74200265,-172.03880216,119.40300567,173.23377881,67.06975316,-149.23016860 -40.02989437,60.40353892,-177.49629073,158.70608629,-176.33281666,57.62218139 --45.15658773,-153.69571625,-161.83547413,62.05534777,63.41458645,-34.97006659 --60.15213011,172.63901096,169.03406528,-57.40933290,0.36934972,-0.65863782 -1.44144499,-0.44818047,0.16573617,2.75409067 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --23.2101 - -> <SCORE.INTER> --29.8428 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.73205 - -> <SCORE.INTER.REPUL> -0.793774 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --28.7227 - -> <SCORE.INTER.norm> --0.710542 - -> <SCORE.INTRA> -6.68809 - -> <SCORE.INTRA.DIHEDRAL> --0.860694 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.881533 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -10.1156 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.15924 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.055437 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.169393 - -> <SCORE.SYSTEM.VDW> --0.140134 - -> <SCORE.SYSTEM.norm> --0.00131993 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.552622 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -2.8740 -0.8992 0.7050 O 0 0 0 0 0 0 - -3.1348 -1.0821 1.6177 H 0 0 0 0 0 0 - -2.4605 -2.1137 0.0757 C 0 0 0 0 0 0 - -1.3873 -2.8616 0.8654 C 0 0 0 0 0 0 - -0.0880 -2.3894 0.5213 O 0 0 0 0 0 0 - -1.4447 -2.6513 2.3701 C 0 0 0 0 0 0 - -2.5826 -3.3672 2.8559 O 0 0 0 0 0 0 - -0.0843 -3.2118 2.7400 C 0 0 0 0 0 0 - -0.0223 -4.6325 2.5759 O 0 0 0 0 0 0 - -0.7641 -5.0436 3.0410 H 0 0 0 0 0 0 - 0.7590 -2.5184 1.6634 C 0 0 0 0 0 0 - -3.4478 -2.6572 3.6953 C 0 0 0 0 0 0 - -4.3667 -3.6449 4.4270 C 0 0 0 0 0 0 - -5.0450 -4.5332 3.4466 N 0 3 0 0 0 0 - -5.4937 -5.2931 3.9356 H 0 0 0 0 0 0 - -5.7384 -4.0052 2.9373 H 0 0 0 0 0 0 - -4.3633 -4.9038 2.8011 H 0 0 0 0 0 0 - -5.3748 -2.9011 5.3089 C 0 0 0 0 0 0 - -4.7024 -2.3230 6.4199 O 0 0 0 0 0 0 - -4.0723 -1.6601 6.1061 H 0 0 0 0 0 0 - -6.0978 -1.8057 4.5191 C 0 0 0 0 0 0 - -6.9571 -2.3844 3.5451 O 0 0 0 0 0 0 - -7.7855 -2.6541 3.9653 H 0 0 0 0 0 0 - -5.0732 -0.9024 3.8386 C 0 0 0 0 0 0 - -4.2176 -1.6922 2.9900 O 0 0 0 0 0 0 - -5.7049 0.1841 2.9861 C 0 0 0 0 0 0 - -4.7261 0.8017 2.0640 N 0 3 0 0 0 0 - -5.1328 1.6231 1.6427 H 0 0 0 0 0 0 - -3.8983 1.0631 2.5782 H 0 0 0 0 0 0 - -4.4801 0.1400 1.3432 H 0 0 0 0 0 0 - 0.0768 4.7419 1.0658 C 0 0 0 0 0 0 - 0.2871 1.1198 0.3155 C 0 0 0 0 0 0 - -0.4278 1.0566 -1.0321 C 0 0 0 0 0 0 - -0.0698 -0.1929 -1.7448 N 0 3 0 0 0 0 - -0.7080 -0.3366 -2.5136 H 0 0 0 0 0 0 - 0.8718 -0.1202 -2.0988 H 0 0 0 0 0 0 - -0.1301 -0.9731 -1.1071 H 0 0 0 0 0 0 - -0.0400 2.2546 -1.8886 C 0 0 0 0 0 0 - -0.7693 2.2256 -3.1058 O 0 0 0 0 0 0 - -0.6858 3.0795 -3.5524 H 0 0 0 0 0 0 - -0.3384 3.5446 -1.1279 C 0 0 0 0 0 0 - 0.0848 4.6661 -1.8925 O 0 0 0 0 0 0 - 1.0097 4.5502 -2.1497 H 0 0 0 0 0 0 - 0.4884 4.5393 2.4738 N 0 3 0 0 0 0 - 0.4808 3.5527 2.6880 H 0 0 0 0 0 0 - 1.4190 4.9056 2.6079 H 0 0 0 0 0 0 - -0.1540 5.0208 3.0842 H 0 0 0 0 0 0 - 0.3961 3.5276 0.2113 C 0 0 0 0 0 0 - 0.0210 2.3586 0.9679 O 0 0 0 0 0 0 - 4.7178 -0.4432 2.7528 C 0 0 0 0 0 0 - 5.5217 -0.6312 3.9824 N 0 3 0 0 0 0 - 6.4299 -0.2098 3.8583 H 0 0 0 0 0 0 - 5.0519 -0.1943 4.7617 H 0 0 0 0 0 0 - 5.6305 -1.6173 4.1656 H 0 0 0 0 0 0 - 4.6713 1.0346 2.3816 C 0 0 0 0 0 0 - 3.8458 1.2433 1.1197 C 0 0 0 0 0 0 - 3.8421 2.6682 0.8198 N 0 3 0 0 0 0 - 3.6648 3.1894 1.6651 H 0 0 0 0 0 0 - 4.7392 2.9349 0.4416 H 0 0 0 0 0 0 - 3.1201 2.8673 0.1442 H 0 0 0 0 0 0 - 2.4249 0.7296 1.3402 C 0 0 0 0 0 0 - 1.6584 0.9049 0.1327 O 0 0 0 0 0 0 - 2.4369 -0.7561 1.7260 C 0 0 0 0 0 0 - 1.0942 -1.1813 2.0279 O 0 0 0 0 0 0 - 3.3122 -1.0080 2.9511 C 0 0 0 0 0 0 - 3.3938 -2.4057 3.1966 O 0 0 0 0 0 0 - 3.6580 -2.5576 4.1144 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -61.64966821 - -> <CHROM.1> --53.05029809,-86.68493416,-130.47826759,-164.29551006,-51.84325420,-106.35736851 -168.47794573,63.60445226,81.21587435,-164.56967421,-169.59180977,164.54195736 --26.80516261,-170.68308890,166.13767325,166.68736171,-52.95986006,-53.95092282 --45.36664449,-149.76251056,145.22030009,78.22761391,-0.71310050,-0.38544996 -1.76164628,2.48524941,-0.00141336,2.53026495 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --23.1495 - -> <SCORE.INTER> --22.8306 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.75616 - -> <SCORE.INTER.REPUL> -1.62401 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --25.7797 - -> <SCORE.INTER.norm> --0.543587 - -> <SCORE.INTRA> --0.430659 - -> <SCORE.INTRA.DIHEDRAL> -13.1065 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --2.20021 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -0.496836 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> --0.0102538 - -> <SCORE.RESTR> -0.0345088 - -> <SCORE.RESTR.CAVITY> -0.0345088 - -> <SCORE.RESTR.norm> -0.000821638 - -> <SCORE.SYSTEM> -0.0772462 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.14902 - -> <SCORE.SYSTEM.POLAR> --0.00295834 - -> <SCORE.SYSTEM.VDW> -0.0127943 - -> <SCORE.SYSTEM.norm> -0.0018392 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.55118 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -5.7899 -1.3740 3.9810 O 0 0 0 0 0 0 - -5.2387 -2.1122 4.2736 H 0 0 0 0 0 0 - -4.9900 -0.4438 3.2483 C 0 0 0 0 0 0 - -4.4578 -1.0163 1.9354 C 0 0 0 0 0 0 - -3.3572 -0.2469 1.4599 O 0 0 0 0 0 0 - -3.8794 -2.4182 2.0429 C 0 0 0 0 0 0 - -4.9761 -3.3177 2.2206 O 0 0 0 0 0 0 - -3.1620 -2.4818 0.7075 C 0 0 0 0 0 0 - -4.0744 -2.5508 -0.3934 O 0 0 0 0 0 0 - -4.4078 -3.4546 -0.4799 H 0 0 0 0 0 0 - -2.4768 -1.1105 0.7406 C 0 0 0 0 0 0 - -4.7201 -4.4616 2.9843 C 0 0 0 0 0 0 - -5.8685 -5.4624 2.7972 C 0 0 0 0 0 0 - -7.1705 -4.8046 3.0841 N 0 3 0 0 0 0 - -7.2348 -4.6020 4.0703 H 0 0 0 0 0 0 - -7.2363 -3.9448 2.5594 H 0 0 0 0 0 0 - -7.9243 -5.4203 2.8169 H 0 0 0 0 0 0 - -5.6573 -6.7041 3.6695 C 0 0 0 0 0 0 - -4.5773 -7.4716 3.1546 O 0 0 0 0 0 0 - -4.4718 -8.2746 3.6827 H 0 0 0 0 0 0 - -5.3653 -6.3161 5.1222 C 0 0 0 0 0 0 - -6.5221 -5.7491 5.7242 O 0 0 0 0 0 0 - -7.1856 -6.4395 5.8611 H 0 0 0 0 0 0 - -4.2131 -5.3163 5.1647 C 0 0 0 0 0 0 - -4.5401 -4.1647 4.3629 O 0 0 0 0 0 0 - -3.8900 -4.8338 6.5679 C 0 0 0 0 0 0 - -2.6913 -3.9664 6.5915 N 0 3 0 0 0 0 - -1.8840 -4.5007 6.3080 H 0 0 0 0 0 0 - -2.8227 -3.1941 5.9557 H 0 0 0 0 0 0 - -2.5507 -3.6134 7.5261 H 0 0 0 0 0 0 - 3.0225 2.9108 1.2434 C 0 0 0 0 0 0 - 0.0493 1.1073 -0.0350 C 0 0 0 0 0 0 - -0.3077 1.9553 -1.2534 C 0 0 0 0 0 0 - -1.1676 1.1832 -2.1819 N 0 3 0 0 0 0 - -2.0568 0.9976 -1.7415 H 0 0 0 0 0 0 - -1.3151 1.7162 -3.0253 H 0 0 0 0 0 0 - -0.7164 0.3097 -2.4106 H 0 0 0 0 0 0 - 0.9583 2.3881 -1.9807 C 0 0 0 0 0 0 - 0.6175 3.2386 -3.0646 O 0 0 0 0 0 0 - 1.4091 3.4281 -3.5872 H 0 0 0 0 0 0 - 1.8812 3.1198 -1.0087 C 0 0 0 0 0 0 - 3.0953 3.4664 -1.6624 O 0 0 0 0 0 0 - 2.9155 4.1231 -2.3490 H 0 0 0 0 0 0 - 2.7844 2.3407 2.5893 N 0 3 0 0 0 0 - 2.9328 3.0542 3.2880 H 0 0 0 0 0 0 - 1.8351 2.0040 2.6485 H 0 0 0 0 0 0 - 3.4231 1.5765 2.7482 H 0 0 0 0 0 0 - 2.1795 2.2175 0.1872 C 0 0 0 0 0 0 - 0.9494 1.8085 0.8189 O 0 0 0 0 0 0 - 1.4460 -3.7401 1.5952 C 0 0 0 0 0 0 - 1.8649 -4.6727 2.6667 N 0 3 0 0 0 0 - 2.5976 -5.2742 2.3216 H 0 0 0 0 0 0 - 2.2067 -4.1457 3.4569 H 0 0 0 0 0 0 - 1.0761 -5.2330 2.9523 H 0 0 0 0 0 0 - 2.5953 -2.8031 1.2412 C 0 0 0 0 0 0 - 2.1780 -1.8365 0.1418 C 0 0 0 0 0 0 - 3.3149 -0.9747 -0.1495 N 0 3 0 0 0 0 - 4.0688 -1.5286 -0.5270 H 0 0 0 0 0 0 - 3.0423 -0.2737 -0.8227 H 0 0 0 0 0 0 - 3.6211 -0.5241 0.6995 H 0 0 0 0 0 0 - 0.9764 -1.0153 0.6035 C 0 0 0 0 0 0 - 0.5703 -0.1232 -0.4527 O 0 0 0 0 0 0 - -0.1974 -1.9308 0.9778 C 0 0 0 0 0 0 - -1.2743 -1.1337 1.5065 O 0 0 0 0 0 0 - 0.2090 -2.9571 2.0324 C 0 0 0 0 0 0 - -0.8670 -3.8585 2.2566 O 0 0 0 0 0 0 - -1.0946 -4.3023 1.4280 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -59.61458922 - -> <CHROM.1> -65.84110316,-161.61078038,-148.56771980,-166.51152373,-78.70092527,-179.06123112 --69.03450023,-177.44899731,70.63344812,174.65588084,-64.09939760,153.19381049 --150.46996287,178.76976969,65.99405436,-173.36829802,66.58053840,-64.99823868 -64.57264564,-146.83376252,115.00478432,-63.17836200,-1.61749325,-1.75151196 -1.70720519,2.26834645,-0.00669420,2.53271194 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --22.3181 - -> <SCORE.INTER> --23.724 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --3.43257 - -> <SCORE.INTER.REPUL> -0.353953 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --28.223 - -> <SCORE.INTER.norm> --0.564857 - -> <SCORE.INTRA> -1.23239 - -> <SCORE.INTRA.DIHEDRAL> -2.46642 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.0394864 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> --0.135072 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.0293427 - -> <SCORE.RESTR> -0.13231 - -> <SCORE.RESTR.CAVITY> -0.13231 - -> <SCORE.RESTR.norm> -0.00315024 - -> <SCORE.SYSTEM> -0.0411674 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.136812 - -> <SCORE.SYSTEM.POLAR> --0.00698348 - -> <SCORE.SYSTEM.VDW> --0.00349468 - -> <SCORE.SYSTEM.norm> -0.000980177 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.531384 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 4.7648 2.7065 -0.0050 O 0 0 0 0 0 0 - 4.1874 2.8651 -0.7639 H 0 0 0 0 0 0 - 4.5664 3.7350 0.9670 C 0 0 0 0 0 0 - 3.1263 3.8115 1.4719 C 0 0 0 0 0 0 - 2.2231 4.0143 0.3890 O 0 0 0 0 0 0 - 2.6116 2.5347 2.1173 C 0 0 0 0 0 0 - 3.2592 2.4090 3.3854 O 0 0 0 0 0 0 - 1.1305 2.8626 2.1436 C 0 0 0 0 0 0 - 0.8221 3.8940 3.0871 O 0 0 0 0 0 0 - -0.1104 4.1375 3.0055 H 0 0 0 0 0 0 - 0.9792 3.3928 0.7130 C 0 0 0 0 0 0 - 4.0090 1.2447 3.5842 C 0 0 0 0 0 0 - 4.3646 1.1195 5.0719 C 0 0 0 0 0 0 - 5.0196 2.3668 5.5467 N 0 3 0 0 0 0 - 5.9801 2.3805 5.2382 H 0 0 0 0 0 0 - 4.5339 3.1670 5.1692 H 0 0 0 0 0 0 - 4.9892 2.3996 6.5550 H 0 0 0 0 0 0 - 5.2425 -0.1112 5.3211 C 0 0 0 0 0 0 - 4.4686 -1.2917 5.1541 O 0 0 0 0 0 0 - 3.8177 -1.3540 5.8664 H 0 0 0 0 0 0 - 6.4379 -0.1406 4.3638 C 0 0 0 0 0 0 - 7.3434 0.9116 4.6718 O 0 0 0 0 0 0 - 8.1305 0.8331 4.1150 H 0 0 0 0 0 0 - 5.9472 -0.0010 2.9255 C 0 0 0 0 0 0 - 5.1866 1.2150 2.7882 O 0 0 0 0 0 0 - 7.0744 0.0340 1.9086 C 0 0 0 0 0 0 - 6.5669 0.1777 0.5260 N 0 3 0 0 0 0 - 7.3426 0.3116 -0.1048 H 0 0 0 0 0 0 - 6.0620 -0.6559 0.2649 H 0 0 0 0 0 0 - 5.9503 0.9747 0.4759 H 0 0 0 0 0 0 - 2.0606 -1.1286 0.2423 C 0 0 0 0 0 0 - -1.4416 -0.1055 -0.4019 C 0 0 0 0 0 0 - -2.2054 -1.3041 0.1558 C 0 0 0 0 0 0 - -3.6139 -0.9323 0.4306 N 0 3 0 0 0 0 - -4.1284 -1.7517 0.7184 H 0 0 0 0 0 0 - -3.6423 -0.2423 1.1657 H 0 0 0 0 0 0 - -4.0303 -0.5501 -0.4057 H 0 0 0 0 0 0 - -1.5519 -1.7903 1.4425 C 0 0 0 0 0 0 - -2.2236 -2.9506 1.9086 O 0 0 0 0 0 0 - -3.0988 -2.7056 2.2397 H 0 0 0 0 0 0 - -0.0805 -2.1043 1.1813 C 0 0 0 0 0 0 - 0.5538 -2.4929 2.3930 O 0 0 0 0 0 0 - 0.3282 -1.8630 3.0911 H 0 0 0 0 0 0 - 2.8874 -1.3965 1.4413 N 0 3 0 0 0 0 - 3.1154 -0.5238 1.8947 H 0 0 0 0 0 0 - 2.3723 -1.9833 2.0804 H 0 0 0 0 0 0 - 3.7373 -1.8643 1.1656 H 0 0 0 0 0 0 - 0.6109 -0.8670 0.6118 C 0 0 0 0 0 0 - -0.0652 -0.4272 -0.5837 O 0 0 0 0 0 0 - -1.5838 3.8956 -2.6671 C 0 0 0 0 0 0 - -1.5631 5.2075 -3.3540 N 0 3 0 0 0 0 - -1.5754 5.9468 -2.6676 H 0 0 0 0 0 0 - -0.7258 5.2815 -3.9129 H 0 0 0 0 0 0 - -2.3731 5.2880 -3.9498 H 0 0 0 0 0 0 - -2.8160 3.7938 -1.7752 C 0 0 0 0 0 0 - -2.8493 2.4501 -1.0605 C 0 0 0 0 0 0 - -4.0451 2.4161 -0.2304 N 0 3 0 0 0 0 - -4.8584 2.5760 -0.8054 H 0 0 0 0 0 0 - -4.1199 1.5135 0.2154 H 0 0 0 0 0 0 - -3.9851 3.1351 0.4746 H 0 0 0 0 0 0 - -1.5916 2.2848 -0.2107 C 0 0 0 0 0 0 - -1.6175 0.9993 0.4399 O 0 0 0 0 0 0 - -0.3301 2.3922 -1.0786 C 0 0 0 0 0 0 - 0.8357 2.3369 -0.2345 O 0 0 0 0 0 0 - -0.3003 3.7028 -1.8610 C 0 0 0 0 0 0 - 0.8161 3.7048 -2.7408 O 0 0 0 0 0 0 - 0.9741 4.6040 -3.0601 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --177.51623719 - -> <CHROM.1> -59.36329048,-57.30162088,-121.41651010,-167.36967403,174.00424929,-120.58909198 --77.52263853,-68.44907789,174.83847544,-179.67353850,173.03896623,-66.95111783 --79.15986939,-149.09385300,174.88509823,-70.81826628,-47.79692117,57.73681779 -56.76133787,70.14942878,-62.73307561,72.62119371,1.56350602,1.24955239,1.20637129 --0.38371814,-0.42444985,-0.51626139 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --21.843 - -> <SCORE.INTER> --20.4773 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --4.06676 - -> <SCORE.INTER.REPUL> -0.519747 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --23.6491 - -> <SCORE.INTER.norm> --0.487556 - -> <SCORE.INTRA> --1.24167 - -> <SCORE.INTRA.DIHEDRAL> -1.7403 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.850434 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -0.779654 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> --0.0295636 - -> <SCORE.RESTR> -0.0797458 - -> <SCORE.RESTR.CAVITY> -0.0797458 - -> <SCORE.RESTR.norm> -0.00189871 - -> <SCORE.SYSTEM> --0.203726 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.165358 - -> <SCORE.SYSTEM.VDW> --0.286405 - -> <SCORE.SYSTEM.norm> --0.00485061 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.520071 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -3.9604 -1.2212 0.4389 O 0 0 0 0 0 0 - -4.1615 -1.8747 -0.2444 H 0 0 0 0 0 0 - -3.3816 -1.8770 1.5690 C 0 0 0 0 0 0 - -2.0263 -2.5128 1.2626 C 0 0 0 0 0 0 - -1.2475 -1.6605 0.4279 O 0 0 0 0 0 0 - -1.1335 -2.7191 2.4757 C 0 0 0 0 0 0 - -1.6898 -3.7955 3.2343 O 0 0 0 0 0 0 - 0.1754 -3.0003 1.7619 C 0 0 0 0 0 0 - 0.1677 -4.2690 1.0989 O 0 0 0 0 0 0 - 1.0036 -4.3920 0.6281 H 0 0 0 0 0 0 - 0.1324 -1.8656 0.7316 C 0 0 0 0 0 0 - -3.0290 -3.6568 3.6143 C 0 0 0 0 0 0 - -3.0945 -3.1579 5.0642 C 0 0 0 0 0 0 - -2.2890 -4.0437 5.9456 N 0 3 0 0 0 0 - -2.2803 -3.6683 6.8820 H 0 0 0 0 0 0 - -2.6960 -4.9673 5.9575 H 0 0 0 0 0 0 - -1.3439 -4.0970 5.5952 H 0 0 0 0 0 0 - -4.5471 -3.0550 5.5405 C 0 0 0 0 0 0 - -5.1909 -1.9734 4.8799 O 0 0 0 0 0 0 - -4.8372 -1.1368 5.2114 H 0 0 0 0 0 0 - -5.3122 -4.3533 5.2660 C 0 0 0 0 0 0 - -4.8231 -5.3997 6.0954 O 0 0 0 0 0 0 - -5.0349 -5.2050 7.0189 H 0 0 0 0 0 0 - -5.1593 -4.7385 3.7972 C 0 0 0 0 0 0 - -3.7616 -4.8669 3.4722 O 0 0 0 0 0 0 - -5.8442 -6.0478 3.4468 C 0 0 0 0 0 0 - -5.1720 -7.2077 4.0734 N 0 3 0 0 0 0 - -5.6017 -8.0609 3.7492 H 0 0 0 0 0 0 - -4.1952 -7.2069 3.8210 H 0 0 0 0 0 0 - -5.2609 -7.1457 5.0765 H 0 0 0 0 0 0 - 1.1980 3.2192 2.4841 C 0 0 0 0 0 0 - 3.8376 1.3245 0.7036 C 0 0 0 0 0 0 - 4.8843 1.1730 1.8047 C 0 0 0 0 0 0 - 5.8163 0.0674 1.4782 N 0 3 0 0 0 0 - 6.1851 0.2015 0.5482 H 0 0 0 0 0 0 - 6.5750 0.0599 2.1427 H 0 0 0 0 0 0 - 5.3229 -0.8122 1.5210 H 0 0 0 0 0 0 - 4.2062 0.8840 3.1373 C 0 0 0 0 0 0 - 5.1831 0.8226 4.1651 O 0 0 0 0 0 0 - 5.8370 0.1435 3.9485 H 0 0 0 0 0 0 - 3.1907 1.9828 3.4427 C 0 0 0 0 0 0 - 2.5038 1.6843 4.6513 O 0 0 0 0 0 0 - 1.9518 0.9008 4.5231 H 0 0 0 0 0 0 - 1.6102 4.4324 1.7417 N 0 3 0 0 0 0 - 2.3429 4.9055 2.2502 H 0 0 0 0 0 0 - 1.9503 4.1686 0.8291 H 0 0 0 0 0 0 - 0.8188 5.0493 1.6404 H 0 0 0 0 0 0 - 2.1898 2.0849 2.2933 C 0 0 0 0 0 0 - 2.8833 2.3242 1.0517 O 0 0 0 0 0 0 - -0.1138 1.5730 -1.6972 C 0 0 0 0 0 0 - -1.2702 1.6246 -2.6209 N 0 3 0 0 0 0 - -1.0183 2.1470 -3.4464 H 0 0 0 0 0 0 - -1.5329 0.6861 -2.8841 H 0 0 0 0 0 0 - -2.0475 2.0749 -2.1619 H 0 0 0 0 0 0 - 1.1541 1.2238 -2.4684 C 0 0 0 0 0 0 - 2.3516 1.1650 -1.5304 C 0 0 0 0 0 0 - 3.5247 0.8303 -2.3253 N 0 3 0 0 0 0 - 4.3256 0.7355 -1.7194 H 0 0 0 0 0 0 - 3.3650 -0.0399 -2.8112 H 0 0 0 0 0 0 - 3.6958 1.5635 -2.9967 H 0 0 0 0 0 0 - 2.1098 0.1157 -0.4479 C 0 0 0 0 0 0 - 3.2350 0.0862 0.4518 O 0 0 0 0 0 0 - 0.8326 0.4329 0.3424 C 0 0 0 0 0 0 - 0.5775 -0.6281 1.2825 O 0 0 0 0 0 0 - -0.3767 0.5646 -0.5800 C 0 0 0 0 0 0 - -1.5069 0.9793 0.1758 O 0 0 0 0 0 0 - -1.3120 1.8194 0.6136 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -59.03650646 - -> <CHROM.1> -64.83604160,40.46828800,-55.08940562,-98.65319028,177.68277328,-77.45597189 -175.69143215,-70.65472172,66.81006949,-68.57085494,-174.76669428,97.28963872 --77.95345771,172.52352612,52.15481843,-57.62391902,-67.22553646,-45.86748983 --176.94749602,35.62747567,-71.74437637,-64.09503687,-0.31707611,-1.04920141 -1.96077403,2.55361312,0.52186532,1.97768346 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --21.5691 - -> <SCORE.INTER> --33.2216 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --7.13206 - -> <SCORE.INTER.REPUL> -0.801131 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --27.3782 - -> <SCORE.INTER.norm> --0.79099 - -> <SCORE.INTRA> -11.0388 - -> <SCORE.INTRA.DIHEDRAL> --3.45486 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.77276 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -10.1389 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.26283 - -> <SCORE.RESTR> -0.579108 - -> <SCORE.RESTR.CAVITY> -0.579108 - -> <SCORE.RESTR.norm> -0.0137883 - -> <SCORE.SYSTEM> -0.0345472 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.140514 - -> <SCORE.SYSTEM.POLAR> --0.00838409 - -> <SCORE.SYSTEM.VDW> --0.00720366 - -> <SCORE.SYSTEM.norm> -0.000822553 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.513549 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.7470 -4.8998 1.8562 O 0 0 0 0 0 0 - 2.1261 -5.0997 1.1428 H 0 0 0 0 0 0 - 2.5372 -3.5606 2.3086 C 0 0 0 0 0 0 - 2.3652 -2.5626 1.1644 C 0 0 0 0 0 0 - 1.0449 -2.6281 0.6333 O 0 0 0 0 0 0 - 2.5036 -1.1036 1.5689 C 0 0 0 0 0 0 - 3.8882 -0.8655 1.8324 O 0 0 0 0 0 0 - 1.9313 -0.4564 0.3217 C 0 0 0 0 0 0 - 2.7976 -0.6016 -0.8086 O 0 0 0 0 0 0 - 2.4371 -0.1063 -1.5571 H 0 0 0 0 0 0 - 0.6859 -1.3338 0.1490 C 0 0 0 0 0 0 - 4.2273 -0.5972 3.1630 C 0 0 0 0 0 0 - 3.6755 0.7793 3.5582 C 0 0 0 0 0 0 - 4.1261 1.8084 2.5845 N 0 3 0 0 0 0 - 5.0758 1.6138 2.3049 H 0 0 0 0 0 0 - 3.5262 1.7898 1.7730 H 0 0 0 0 0 0 - 4.0819 2.7204 3.0147 H 0 0 0 0 0 0 - 4.0822 1.1390 4.9909 C 0 0 0 0 0 0 - 3.3729 0.3179 5.9092 O 0 0 0 0 0 0 - 2.4221 0.4449 5.7874 H 0 0 0 0 0 0 - 5.5891 0.9599 5.1994 C 0 0 0 0 0 0 - 6.3099 1.9337 4.4549 O 0 0 0 0 0 0 - 6.5571 1.5648 3.5956 H 0 0 0 0 0 0 - 6.0047 -0.4420 4.7625 C 0 0 0 0 0 0 - 5.6300 -0.6528 3.3873 O 0 0 0 0 0 0 - 7.4980 -0.6895 4.8846 C 0 0 0 0 0 0 - 7.9134 -0.8781 6.2923 N 0 3 0 0 0 0 - 7.4543 -1.6921 6.6722 H 0 0 0 0 0 0 - 8.9132 -1.0068 6.3335 H 0 0 0 0 0 0 - 7.6559 -0.0642 6.8302 H 0 0 0 0 0 0 - -7.0687 -3.0135 2.2349 C 0 0 0 0 0 0 - -3.5287 -2.0029 2.6525 C 0 0 0 0 0 0 - -2.8803 -3.3403 3.0017 C 0 0 0 0 0 0 - -1.4185 -3.2798 2.7629 N 0 3 0 0 0 0 - -1.1854 -2.4022 2.3220 H 0 0 0 0 0 0 - -0.9308 -3.3539 3.6426 H 0 0 0 0 0 0 - -1.1442 -4.0422 2.1609 H 0 0 0 0 0 0 - -3.4840 -4.4530 2.1553 C 0 0 0 0 0 0 - -2.9293 -5.7006 2.5433 O 0 0 0 0 0 0 - -1.9707 -5.6810 2.4157 H 0 0 0 0 0 0 - -4.9996 -4.4714 2.3411 C 0 0 0 0 0 0 - -5.5779 -5.4623 1.5014 O 0 0 0 0 0 0 - -6.5365 -5.4728 1.6284 H 0 0 0 0 0 0 - -7.5523 -1.6158 2.1590 N 0 3 0 0 0 0 - -8.5553 -1.6001 2.2730 H 0 0 0 0 0 0 - -7.1218 -1.0711 2.8911 H 0 0 0 0 0 0 - -7.3097 -1.2248 1.2616 H 0 0 0 0 0 0 - -5.5724 -3.0999 1.9891 C 0 0 0 0 0 0 - -4.9449 -2.0795 2.7921 O 0 0 0 0 0 0 - -2.1499 2.0916 -0.4550 C 0 0 0 0 0 0 - -1.7090 3.4967 -0.6120 N 0 3 0 0 0 0 - -1.5953 3.9173 0.2979 H 0 0 0 0 0 0 - -0.8288 3.5201 -1.1057 H 0 0 0 0 0 0 - -2.4017 4.0101 -1.1357 H 0 0 0 0 0 0 - -3.3724 2.0276 0.4536 C 0 0 0 0 0 0 - -3.8358 0.5878 0.6260 C 0 0 0 0 0 0 - -5.0013 0.5959 1.4986 N 0 3 0 0 0 0 - -5.3158 -0.3508 1.6486 H 0 0 0 0 0 0 - -4.7560 1.0136 2.3843 H 0 0 0 0 0 0 - -5.7398 1.1314 1.0678 H 0 0 0 0 0 0 - -2.7100 -0.2493 1.2287 C 0 0 0 0 0 0 - -3.1469 -1.6159 1.3623 O 0 0 0 0 0 0 - -1.4584 -0.1980 0.3416 C 0 0 0 0 0 0 - -0.3859 -0.9094 0.9883 O 0 0 0 0 0 0 - -1.0073 1.2394 0.0948 C 0 0 0 0 0 0 - 0.0741 1.2454 -0.8278 O 0 0 0 0 0 0 - -0.1937 0.7978 -1.6422 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -58.31909809 - -> <CHROM.1> --44.36118172,79.05834858,-112.50016293,-69.45962552,-174.71138924,-140.93761548 --38.06437537,-58.80387108,-93.84446740,74.62155464,62.03976968,168.21159986 -176.72673814,-132.87279611,-6.41794280,-59.84523892,179.61051410,52.15561420 --178.59409229,-101.58206998,160.28253302,-65.88478954,0.11709429,-1.06505289 -2.12109889,-0.10102169,0.28210272,2.73970571 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --21.3945 - -> <SCORE.INTER> --33.0366 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.88901 - -> <SCORE.INTER.REPUL> -0.662781 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --30.7278 - -> <SCORE.INTER.norm> --0.786585 - -> <SCORE.INTRA> -11.6135 - -> <SCORE.INTRA.DIHEDRAL> -17.0443 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.0442309 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -2.94095 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.276511 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.0286155 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.149514 - -> <SCORE.SYSTEM.POLAR> --0.0102662 - -> <SCORE.SYSTEM.VDW> --0.0112364 - -> <SCORE.SYSTEM.norm> -0.00068132 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.509392 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.0522 0.7140 0.0505 O 0 0 0 0 0 0 - 2.7536 1.3119 0.3420 H 0 0 0 0 0 0 - 2.5778 -0.6085 -0.0800 C 0 0 0 0 0 0 - 2.9816 -1.2265 1.2577 C 0 0 0 0 0 0 - 3.9662 -0.4262 1.9055 O 0 0 0 0 0 0 - 1.8640 -1.3000 2.2859 C 0 0 0 0 0 0 - 0.9614 -2.3233 1.8598 O 0 0 0 0 0 0 - 2.6953 -1.6015 3.5187 C 0 0 0 0 0 0 - 3.2462 -2.9224 3.4892 O 0 0 0 0 0 0 - 3.6391 -3.1274 4.3489 H 0 0 0 0 0 0 - 3.8042 -0.5619 3.3175 C 0 0 0 0 0 0 - -0.2594 -2.3934 2.5395 C 0 0 0 0 0 0 - -0.5755 -3.8602 2.8619 C 0 0 0 0 0 0 - -0.5076 -4.6809 1.6241 N 0 3 0 0 0 0 - -1.3752 -4.5959 1.1163 H 0 0 0 0 0 0 - 0.2535 -4.3561 1.0460 H 0 0 0 0 0 0 - -0.3545 -5.6478 1.8698 H 0 0 0 0 0 0 - -1.9385 -3.9858 3.5502 C 0 0 0 0 0 0 - -1.8590 -3.4571 4.8673 O 0 0 0 0 0 0 - -1.2302 -3.9772 5.3860 H 0 0 0 0 0 0 - -3.0251 -3.2456 2.7641 C 0 0 0 0 0 0 - -3.2773 -3.9047 1.5296 O 0 0 0 0 0 0 - -4.0252 -3.4819 1.0852 H 0 0 0 0 0 0 - -2.5827 -1.8081 2.5060 C 0 0 0 0 0 0 - -1.3246 -1.8062 1.8037 O 0 0 0 0 0 0 - -3.5804 -1.0130 1.6823 C 0 0 0 0 0 0 - -2.9846 0.2287 1.1409 N 0 3 0 0 0 0 - -2.7503 0.8487 1.9014 H 0 0 0 0 0 0 - -2.1491 0.0025 0.6227 H 0 0 0 0 0 0 - -3.6481 0.6807 0.5299 H 0 0 0 0 0 0 - 2.1486 2.2096 7.1682 C 0 0 0 0 0 0 - 5.7250 2.1066 6.2059 C 0 0 0 0 0 0 - 6.3793 1.7635 7.5420 C 0 0 0 0 0 0 - 7.7405 1.2193 7.3221 N 0 3 0 0 0 0 - 7.6966 0.4606 6.6578 H 0 0 0 0 0 0 - 8.3394 1.9467 6.9623 H 0 0 0 0 0 0 - 8.1124 0.8795 8.1969 H 0 0 0 0 0 0 - 5.5398 0.7355 8.2887 C 0 0 0 0 0 0 - 6.1167 0.4832 9.5608 O 0 0 0 0 0 0 - 5.6694 -0.2680 9.9746 H 0 0 0 0 0 0 - 4.1154 1.2608 8.4527 C 0 0 0 0 0 0 - 3.3074 0.2783 9.0877 O 0 0 0 0 0 0 - 2.4096 0.6206 9.1966 H 0 0 0 0 0 0 - 1.3648 1.9611 5.9366 N 0 3 0 0 0 0 - 0.4519 2.3825 6.0278 H 0 0 0 0 0 0 - 1.8443 2.3648 5.1459 H 0 0 0 0 0 0 - 1.2640 0.9673 5.7974 H 0 0 0 0 0 0 - 3.5351 1.5961 7.0800 C 0 0 0 0 0 0 - 4.3831 2.5449 6.4014 O 0 0 0 0 0 0 - 5.3751 3.2450 1.7642 C 0 0 0 0 0 0 - 5.3388 3.5806 0.3222 N 0 3 0 0 0 0 - 6.0755 4.2367 0.1108 H 0 0 0 0 0 0 - 5.4701 2.7408 -0.2222 H 0 0 0 0 0 0 - 4.4463 3.9922 0.0949 H 0 0 0 0 0 0 - 6.7578 2.7275 2.1442 C 0 0 0 0 0 0 - 6.8092 2.3762 3.6244 C 0 0 0 0 0 0 - 8.1499 1.8922 3.9216 N 0 3 0 0 0 0 - 8.1669 1.4971 4.8497 H 0 0 0 0 0 0 - 8.4092 1.1850 3.2497 H 0 0 0 0 0 0 - 8.8029 2.6594 3.8707 H 0 0 0 0 0 0 - 5.7629 1.3097 3.9396 C 0 0 0 0 0 0 - 5.7988 1.0033 5.3472 O 0 0 0 0 0 0 - 4.3577 1.7961 3.5589 C 0 0 0 0 0 0 - 3.4108 0.7316 3.7705 O 0 0 0 0 0 0 - 4.2913 2.2198 2.0937 C 0 0 0 0 0 0 - 3.0130 2.7772 1.8186 O 0 0 0 0 0 0 - 2.9145 3.6115 2.2978 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --61.15345898 - -> <CHROM.1> -67.21548424,-58.81466009,-169.11618042,-135.68072788,-170.51196546,-62.12999890 --81.98185713,-62.82648886,174.26226301,-164.56836845,-65.39382071,-153.80154988 --179.89724787,-154.68606318,-52.27510235,-170.94455086,179.41640785,-55.38476724 --169.85017682,51.40033934,-44.09535234,-54.90349109,2.64382601,-0.01459786 -3.79641276,-2.82047665,0.58103003,1.72512172 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --21.2801 - -> <SCORE.INTER> --22.5142 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --4.82511 - -> <SCORE.INTER.REPUL> -1.33972 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --27.2074 - -> <SCORE.INTER.norm> --0.536052 - -> <SCORE.INTRA> -1.34109 - -> <SCORE.INTRA.DIHEDRAL> --4.76714 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.0826259 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -3.44373 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.0319307 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.107041 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.142422 - -> <SCORE.SYSTEM.VDW> --0.178252 - -> <SCORE.SYSTEM.norm> --0.0025486 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.50667 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.9488 -3.0214 2.7128 O 0 0 0 0 0 0 - 3.7081 -3.1811 2.1364 H 0 0 0 0 0 0 - 2.9007 -1.6371 3.0643 C 0 0 0 0 0 0 - 2.6776 -0.7218 1.8613 C 0 0 0 0 0 0 - 1.6571 -1.2428 1.0147 O 0 0 0 0 0 0 - 2.1647 0.6670 2.2073 C 0 0 0 0 0 0 - 3.2487 1.3838 2.8028 O 0 0 0 0 0 0 - 1.7379 1.1142 0.8218 C 0 0 0 0 0 0 - 2.8573 1.3467 -0.0397 O 0 0 0 0 0 0 - 3.2360 0.4995 -0.3124 H 0 0 0 0 0 0 - 0.9884 -0.1499 0.3846 C 0 0 0 0 0 0 - 4.2119 1.8906 1.9238 C 0 0 0 0 0 0 - 5.1433 0.7531 1.4832 C 0 0 0 0 0 0 - 5.6969 0.0566 2.6743 N 0 3 0 0 0 0 - 5.0213 0.0826 3.4232 H 0 0 0 0 0 0 - 5.9006 -0.9035 2.4386 H 0 0 0 0 0 0 - 6.5448 0.5177 2.9695 H 0 0 0 0 0 0 - 6.2539 1.2808 0.5691 C 0 0 0 0 0 0 - 5.7031 1.6475 -0.6890 O 0 0 0 0 0 0 - 4.8521 2.0859 -0.5528 H 0 0 0 0 0 0 - 6.9569 2.4896 1.1943 C 0 0 0 0 0 0 - 7.7051 2.0901 2.3356 O 0 0 0 0 0 0 - 8.4283 1.5098 2.0602 H 0 0 0 0 0 0 - 5.9208 3.5372 1.5915 C 0 0 0 0 0 0 - 4.9628 2.9537 2.4958 O 0 0 0 0 0 0 - 6.5273 4.7521 2.2713 C 0 0 0 0 0 0 - 7.5017 5.4443 1.3988 N 0 3 0 0 0 0 - 8.2718 4.8247 1.1969 H 0 0 0 0 0 0 - 7.0507 5.7111 0.5366 H 0 0 0 0 0 0 - 7.8463 6.2684 1.8679 H 0 0 0 0 0 0 - -6.6412 -2.9208 2.5718 C 0 0 0 0 0 0 - -3.2144 -1.5139 2.5069 C 0 0 0 0 0 0 - -2.4106 -2.6700 3.0971 C 0 0 0 0 0 0 - -0.9766 -2.5283 2.7492 N 0 3 0 0 0 0 - -0.7950 -1.5820 2.4483 H 0 0 0 0 0 0 - -0.4120 -2.7379 3.5583 H 0 0 0 0 0 0 - -0.7465 -3.1686 2.0035 H 0 0 0 0 0 0 - -2.9305 -3.9976 2.5622 C 0 0 0 0 0 0 - -2.2276 -5.0666 3.1768 O 0 0 0 0 0 0 - -2.3038 -4.9922 4.1382 H 0 0 0 0 0 0 - -4.4250 -4.1156 2.8529 C 0 0 0 0 0 0 - -4.9326 -5.3212 2.2958 O 0 0 0 0 0 0 - -4.7733 -5.3274 1.3420 H 0 0 0 0 0 0 - -7.3013 -1.6812 2.1019 N 0 3 0 0 0 0 - -8.2804 -1.7076 2.3469 H 0 0 0 0 0 0 - -6.8664 -0.8825 2.5390 H 0 0 0 0 0 0 - -7.2072 -1.6095 1.1003 H 0 0 0 0 0 0 - -5.1575 -2.9199 2.2472 C 0 0 0 0 0 0 - -4.6061 -1.6894 2.7586 O 0 0 0 0 0 0 - -2.3612 1.8256 -1.5681 C 0 0 0 0 0 0 - -2.1772 3.2019 -2.0830 N 0 3 0 0 0 0 - -1.3531 3.2364 -2.6639 H 0 0 0 0 0 0 - -2.9841 3.4681 -2.6280 H 0 0 0 0 0 0 - -2.0698 3.8393 -1.3085 H 0 0 0 0 0 0 - -3.6913 1.7186 -0.8308 C 0 0 0 0 0 0 - -3.8930 0.3086 -0.2936 C 0 0 0 0 0 0 - -5.1755 0.2730 0.3949 N 0 3 0 0 0 0 - -5.4648 1.2138 0.6161 H 0 0 0 0 0 0 - -5.8656 -0.1602 -0.2009 H 0 0 0 0 0 0 - -5.0848 -0.2600 1.2466 H 0 0 0 0 0 0 - -2.7540 -0.0505 0.6578 C 0 0 0 0 0 0 - -2.9373 -1.3961 1.1396 O 0 0 0 0 0 0 - -1.3973 0.0571 -0.0521 C 0 0 0 0 0 0 - -0.3416 -0.1852 0.8974 O 0 0 0 0 0 0 - -1.1935 1.4423 -0.6605 C 0 0 0 0 0 0 - 0.0139 1.4582 -1.4104 O 0 0 0 0 0 0 - 0.2383 2.3699 -1.6422 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -58.95938666 - -> <CHROM.1> -63.56274822,44.42641989,78.16337778,-77.94979858,74.25913781,-138.45165565 -31.76435647,40.24155753,65.80471243,59.96279861,-62.74958459,173.79449359 --179.04086378,-137.28143543,16.98716367,55.65273598,-58.60453939,-173.11143999 --18.61349964,-113.34761803,178.67177026,69.39167473,0.43060298,-0.03216758 -1.36268179,-0.36533365,0.21609212,2.57516402 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --21.2517 - -> <SCORE.INTER> --31.6669 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.4794 - -> <SCORE.INTER.REPUL> -0.560473 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --26.8393 - -> <SCORE.INTER.norm> --0.753973 - -> <SCORE.INTRA> -10.3787 - -> <SCORE.INTRA.DIHEDRAL> -11.4502 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --1.14509 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -8.54685 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.247111 - -> <SCORE.RESTR> -0.00273692 - -> <SCORE.RESTR.CAVITY> -0.00273692 - -> <SCORE.RESTR.norm> -6.51648e-05 - -> <SCORE.SYSTEM> -0.0337877 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.141247 - -> <SCORE.SYSTEM.POLAR> --0.00857891 - -> <SCORE.SYSTEM.VDW> --0.00766751 - -> <SCORE.SYSTEM.norm> -0.00080447 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.505993 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 4.6871 -0.3813 -1.4629 O 0 0 0 0 0 0 - 4.9817 -0.4225 -0.5432 H 0 0 0 0 0 0 - 4.1626 0.9194 -1.7370 C 0 0 0 0 0 0 - 2.8649 1.2118 -0.9851 C 0 0 0 0 0 0 - 1.7967 0.4209 -1.4978 O 0 0 0 0 0 0 - 2.8900 0.8452 0.4902 C 0 0 0 0 0 0 - 3.7215 1.8016 1.1515 O 0 0 0 0 0 0 - 1.4030 0.9263 0.7801 C 0 0 0 0 0 0 - 0.9195 2.2733 0.7509 O 0 0 0 0 0 0 - 0.7569 2.5379 -0.1651 H 0 0 0 0 0 0 - 0.8814 0.1513 -0.4356 C 0 0 0 0 0 0 - 3.9170 1.6075 2.5231 C 0 0 0 0 0 0 - 4.5079 2.8846 3.1357 C 0 0 0 0 0 0 - 5.7263 3.2928 2.3879 N 0 3 0 0 0 0 - 5.5808 3.1434 1.4008 H 0 0 0 0 0 0 - 5.9130 4.2704 2.5560 H 0 0 0 0 0 0 - 6.5124 2.7417 2.6996 H 0 0 0 0 0 0 - 4.7980 2.6902 4.6275 C 0 0 0 0 0 0 - 3.5739 2.6173 5.3465 O 0 0 0 0 0 0 - 3.0736 1.8434 5.0537 H 0 0 0 0 0 0 - 5.6134 1.4165 4.8708 C 0 0 0 0 0 0 - 6.9286 1.5652 4.3508 O 0 0 0 0 0 0 - 7.4401 0.7649 4.5337 H 0 0 0 0 0 0 - 4.9218 0.2295 4.2062 C 0 0 0 0 0 0 - 4.7531 0.4915 2.7995 O 0 0 0 0 0 0 - 5.6923 -1.0710 4.3516 C 0 0 0 0 0 0 - 4.8643 -2.2459 3.9998 N 0 3 0 0 0 0 - 5.4366 -3.0765 4.0122 H 0 0 0 0 0 0 - 4.1168 -2.3433 4.6705 H 0 0 0 0 0 0 - 4.4751 -2.1184 3.0777 H 0 0 0 0 0 0 - -5.5594 -3.1579 1.4150 C 0 0 0 0 0 0 - -2.6109 -1.7224 -0.3093 C 0 0 0 0 0 0 - -3.2093 -0.4507 -0.9057 C 0 0 0 0 0 0 - -2.1344 0.5122 -1.2448 N 0 3 0 0 0 0 - -1.5120 0.6132 -0.4566 H 0 0 0 0 0 0 - -1.6166 0.1717 -2.0405 H 0 0 0 0 0 0 - -2.5431 1.4079 -1.4677 H 0 0 0 0 0 0 - -4.1687 0.1931 0.0863 C 0 0 0 0 0 0 - -4.7764 1.3297 -0.5083 O 0 0 0 0 0 0 - -5.3023 1.0523 -1.2713 H 0 0 0 0 0 0 - -5.2360 -0.8194 0.4957 C 0 0 0 0 0 0 - -6.0949 -0.2481 1.4741 O 0 0 0 0 0 0 - -6.5853 0.4875 1.0823 H 0 0 0 0 0 0 - -6.6106 -3.2851 0.3797 N 0 3 0 0 0 0 - -7.1240 -2.4183 0.3131 H 0 0 0 0 0 0 - -6.1824 -3.4918 -0.5103 H 0 0 0 0 0 0 - -7.2412 -4.0309 0.6311 H 0 0 0 0 0 0 - -4.5628 -2.0662 1.0663 C 0 0 0 0 0 0 - -3.6409 -2.6166 0.1036 O 0 0 0 0 0 0 - 1.3555 -3.3819 2.8491 C 0 0 0 0 0 0 - 2.3749 -4.3953 3.2055 N 0 3 0 0 0 0 - 2.9421 -4.0493 3.9647 H 0 0 0 0 0 0 - 1.9163 -5.2483 3.4901 H 0 0 0 0 0 0 - 2.9604 -4.5796 2.4049 H 0 0 0 0 0 0 - -0.0250 -4.0267 2.7987 C 0 0 0 0 0 0 - -1.0835 -2.9964 2.4309 C 0 0 0 0 0 0 - -2.3727 -3.6725 2.4015 N 0 3 0 0 0 0 - -3.0798 -3.0654 2.7876 H 0 0 0 0 0 0 - -2.6105 -3.9026 1.4478 H 0 0 0 0 0 0 - -2.3208 -4.5186 2.9483 H 0 0 0 0 0 0 - -0.7586 -2.3838 1.0706 C 0 0 0 0 0 0 - -1.7491 -1.3900 0.7428 O 0 0 0 0 0 0 - 0.6318 -1.7336 1.0843 C 0 0 0 0 0 0 - 0.9496 -1.2592 -0.2381 O 0 0 0 0 0 0 - 1.7085 -2.7264 1.5149 C 0 0 0 0 0 0 - 2.9547 -2.0530 1.6334 O 0 0 0 0 0 0 - 3.6763 -2.6842 1.5063 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -177.78546261 - -> <CHROM.1> --67.52853627,-69.63696738,-177.64706066,-165.43634754,81.60324102,153.02276789 -39.46639649,62.98960843,178.35459929,166.06782858,173.92041819,41.38848826 --61.31654868,-157.95743257,-49.11599945,62.90999059,65.19649438,-129.62931899 -141.27515309,-110.63712001,105.63086277,83.27135244,0.81264433,-0.49320320 -1.45117995,0.09093008,-0.36730756,-0.58240411 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --21.1437 - -> <SCORE.INTER> --29.0265 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.66721 - -> <SCORE.INTER.REPUL> -0.449717 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --23.0066 - -> <SCORE.INTER.norm> --0.691107 - -> <SCORE.INTRA> -8.05055 - -> <SCORE.INTRA.DIHEDRAL> -11.7425 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.448526 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -3.70429 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.19168 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.167726 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.159367 - -> <SCORE.SYSTEM.VDW> --0.247409 - -> <SCORE.SYSTEM.norm> --0.00399347 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.503421 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.8223 -3.5720 2.9820 O 0 0 0 0 0 0 - 2.6074 -4.3000 3.5804 H 0 0 0 0 0 0 - 1.7896 -3.4400 2.0030 C 0 0 0 0 0 0 - 1.9920 -2.2409 1.0778 C 0 0 0 0 0 0 - 0.8506 -2.0471 0.2477 O 0 0 0 0 0 0 - 2.1320 -0.9056 1.7912 C 0 0 0 0 0 0 - 3.4169 -0.8912 2.4173 O 0 0 0 0 0 0 - 1.9484 0.0189 0.6022 C 0 0 0 0 0 0 - 3.0616 -0.0290 -0.2965 O 0 0 0 0 0 0 - 3.1318 -0.9158 -0.6762 H 0 0 0 0 0 0 - 0.7261 -0.6530 -0.0345 C 0 0 0 0 0 0 - 3.8982 0.3615 2.8126 C 0 0 0 0 0 0 - 4.6788 0.9930 1.6519 C 0 0 0 0 0 0 - 5.7235 0.0525 1.1680 N 0 3 0 0 0 0 - 5.6762 -0.8044 1.6984 H 0 0 0 0 0 0 - 5.5696 -0.1481 0.1908 H 0 0 0 0 0 0 - 6.6340 0.4718 1.2860 H 0 0 0 0 0 0 - 5.2786 2.3403 2.0672 C 0 0 0 0 0 0 - 4.2405 3.3001 2.2151 O 0 0 0 0 0 0 - 3.5846 2.9710 2.8448 H 0 0 0 0 0 0 - 6.0562 2.2178 3.3812 C 0 0 0 0 0 0 - 7.2310 1.4399 3.1893 O 0 0 0 0 0 0 - 6.9987 0.5010 3.1840 H 0 0 0 0 0 0 - 5.1711 1.5712 4.4430 C 0 0 0 0 0 0 - 4.7119 0.2878 3.9760 O 0 0 0 0 0 0 - 5.8819 1.3607 5.7683 C 0 0 0 0 0 0 - 6.4296 2.6250 6.3083 N 0 3 0 0 0 0 - 5.6981 3.3185 6.3479 H 0 0 0 0 0 0 - 6.7913 2.4653 7.2365 H 0 0 0 0 0 0 - 7.1723 2.9522 5.7089 H 0 0 0 0 0 0 - -4.8445 -2.2298 4.4733 C 0 0 0 0 0 0 - -2.2782 -2.1174 1.8034 C 0 0 0 0 0 0 - -1.9541 -3.6009 1.6443 C 0 0 0 0 0 0 - -1.3044 -3.8468 0.3347 N 0 3 0 0 0 0 - -1.2820 -4.8391 0.1510 H 0 0 0 0 0 0 - -1.8268 -3.3821 -0.3922 H 0 0 0 0 0 0 - -0.3616 -3.4866 0.3540 H 0 0 0 0 0 0 - -3.2283 -4.4295 1.7386 C 0 0 0 0 0 0 - -2.9051 -5.8097 1.6673 O 0 0 0 0 0 0 - -2.5434 -6.0115 0.7932 H 0 0 0 0 0 0 - -3.9403 -4.1240 3.0545 C 0 0 0 0 0 0 - -5.1660 -4.8415 3.1194 O 0 0 0 0 0 0 - -5.7095 -4.6210 2.3506 H 0 0 0 0 0 0 - -3.9603 -2.5603 5.6143 N 0 3 0 0 0 0 - -4.4359 -3.1996 6.2344 H 0 0 0 0 0 0 - -3.1150 -2.9910 5.2707 H 0 0 0 0 0 0 - -3.7284 -1.7161 6.1150 H 0 0 0 0 0 0 - -4.2158 -2.6245 3.1482 C 0 0 0 0 0 0 - -2.9845 -1.8850 3.0191 O 0 0 0 0 0 0 - -2.7107 1.9829 -1.4676 C 0 0 0 0 0 0 - -2.6333 3.4340 -1.7533 N 0 3 0 0 0 0 - -3.3092 3.6737 -2.4628 H 0 0 0 0 0 0 - -2.8313 3.9538 -0.9110 H 0 0 0 0 0 0 - -1.7068 3.6635 -2.0799 H 0 0 0 0 0 0 - -4.0079 1.6650 -0.7325 C 0 0 0 0 0 0 - -4.1002 0.1760 -0.4300 C 0 0 0 0 0 0 - -5.3561 -0.0604 0.2678 N 0 3 0 0 0 0 - -6.0831 -0.2534 -0.4044 H 0 0 0 0 0 0 - -5.2530 -0.8497 0.8885 H 0 0 0 0 0 0 - -5.6020 0.7583 0.8034 H 0 0 0 0 0 0 - -2.9117 -0.2524 0.4276 C 0 0 0 0 0 0 - -2.9914 -1.6678 0.6857 O 0 0 0 0 0 0 - -1.5871 0.0635 -0.2808 C 0 0 0 0 0 0 - -0.4895 -0.2554 0.5957 O 0 0 0 0 0 0 - -1.4934 1.5399 -0.6576 C 0 0 0 0 0 0 - -0.3128 1.7615 -1.4177 O 0 0 0 0 0 0 - -0.3352 1.2154 -2.2156 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -51.30508744 - -> <CHROM.1> -175.51612384,-171.97287814,163.06579666,-88.93718337,63.78022904,-109.43169084 -1.18602498,55.70748713,-79.26125900,56.53757767,53.12192143,60.72103853,-120.41142067 --156.43515171,-167.47255491,-65.58181490,-56.38665523,-70.52713043,89.76883731 --158.46173762,150.40669491,-63.01491870,0.32645589,-0.65595287,1.74309172 --0.16977887,0.36040179,2.46983433 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --21.1301 - -> <SCORE.INTER> --32.6363 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.07498 - -> <SCORE.INTER.REPUL> -1.27811 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --32.7719 - -> <SCORE.INTER.norm> --0.777055 - -> <SCORE.INTRA> -11.3619 - -> <SCORE.INTRA.DIHEDRAL> -9.75916 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.551865 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.0322334 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -4.44484 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.270522 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.14427 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.488922 - -> <SCORE.SYSTEM.POLAR> --0.0348691 - -> <SCORE.SYSTEM.VDW> -0.0183634 - -> <SCORE.SYSTEM.norm> -0.00343499 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.503098 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.1187 3.2601 -3.6382 O 0 0 0 0 0 0 - 1.5172 4.0104 -3.5398 H 0 0 0 0 0 0 - 1.4723 2.0691 -3.1845 C 0 0 0 0 0 0 - 1.0858 2.1237 -1.7072 C 0 0 0 0 0 0 - 0.1694 1.0809 -1.3876 O 0 0 0 0 0 0 - 2.2350 1.8827 -0.7414 C 0 0 0 0 0 0 - 3.0660 3.0454 -0.7715 O 0 0 0 0 0 0 - 1.4349 1.6557 0.5274 C 0 0 0 0 0 0 - 0.8142 2.8570 0.9972 O 0 0 0 0 0 0 - 0.3250 2.6707 1.8105 H 0 0 0 0 0 0 - 0.3758 0.6963 -0.0282 C 0 0 0 0 0 0 - 4.2036 3.0137 0.0423 C 0 0 0 0 0 0 - 5.4512 2.8587 -0.8379 C 0 0 0 0 0 0 - 5.2992 1.6839 -1.7363 N 0 3 0 0 0 0 - 6.0484 1.6782 -2.4120 H 0 0 0 0 0 0 - 5.3327 0.8357 -1.1901 H 0 0 0 0 0 0 - 4.4131 1.7402 -2.2163 H 0 0 0 0 0 0 - 6.7153 2.7543 0.0215 C 0 0 0 0 0 0 - 6.9921 4.0141 0.6190 O 0 0 0 0 0 0 - 7.8753 3.9973 1.0122 H 0 0 0 0 0 0 - 6.5555 1.6918 1.1132 C 0 0 0 0 0 0 - 6.5063 0.3934 0.5354 O 0 0 0 0 0 0 - 7.4065 0.0683 0.3956 H 0 0 0 0 0 0 - 5.2786 1.9579 1.9054 C 0 0 0 0 0 0 - 4.1482 1.9758 1.0122 O 0 0 0 0 0 0 - 5.0115 0.9172 2.9785 C 0 0 0 0 0 0 - 6.1112 0.8474 3.9662 N 0 3 0 0 0 0 - 6.9533 0.5303 3.5101 H 0 0 0 0 0 0 - 6.2675 1.7628 4.3606 H 0 0 0 0 0 0 - 5.8624 0.2020 4.7007 H 0 0 0 0 0 0 - -5.1267 -0.6719 3.6828 C 0 0 0 0 0 0 - -3.0700 -1.0394 0.6231 C 0 0 0 0 0 0 - -3.5352 0.1660 -0.1905 C 0 0 0 0 0 0 - -2.5395 0.4925 -1.2390 N 0 3 0 0 0 0 - -2.2951 -0.3464 -1.7443 H 0 0 0 0 0 0 - -2.9325 1.1670 -1.8776 H 0 0 0 0 0 0 - -1.7122 0.8792 -0.8087 H 0 0 0 0 0 0 - -3.7233 1.3723 0.7196 C 0 0 0 0 0 0 - -4.2295 2.4631 -0.0343 O 0 0 0 0 0 0 - -5.1884 2.3751 -0.1252 H 0 0 0 0 0 0 - -4.6921 1.0171 1.8453 C 0 0 0 0 0 0 - -4.8197 2.1159 2.7386 O 0 0 0 0 0 0 - -5.2881 2.8375 2.2970 H 0 0 0 0 0 0 - -4.4977 -1.6812 4.5652 N 0 3 0 0 0 0 - -3.7898 -1.2379 5.1324 H 0 0 0 0 0 0 - -5.2006 -2.0898 5.1628 H 0 0 0 0 0 0 - -4.0742 -2.4026 4.0019 H 0 0 0 0 0 0 - -4.1694 -0.2030 2.6010 C 0 0 0 0 0 0 - -3.9759 -1.3047 1.6908 O 0 0 0 0 0 0 - 1.2195 -3.6511 2.1517 C 0 0 0 0 0 0 - 2.1322 -4.8151 2.0773 N 0 3 0 0 0 0 - 1.8543 -5.5046 2.7593 H 0 0 0 0 0 0 - 2.0878 -5.2191 1.1533 H 0 0 0 0 0 0 - 3.0763 -4.5149 2.2678 H 0 0 0 0 0 0 - -0.2287 -4.1174 2.0545 C 0 0 0 0 0 0 - -1.1788 -2.9303 2.1273 C 0 0 0 0 0 0 - -2.5389 -3.4412 2.0309 N 0 3 0 0 0 0 - -2.6817 -3.8476 1.1187 H 0 0 0 0 0 0 - -2.6853 -4.1449 2.7397 H 0 0 0 0 0 0 - -3.1922 -2.6850 2.1683 H 0 0 0 0 0 0 - -0.8803 -1.9581 0.9885 C 0 0 0 0 0 0 - -1.7647 -0.8242 1.0811 O 0 0 0 0 0 0 - 0.5757 -1.4762 1.0515 C 0 0 0 0 0 0 - 0.8533 -0.6458 -0.0922 O 0 0 0 0 0 0 - 1.5529 -2.6490 1.0476 C 0 0 0 0 0 0 - 2.8764 -2.1644 1.2321 O 0 0 0 0 0 0 - 3.0566 -2.0689 2.1775 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --67.39638271 - -> <CHROM.1> --61.50099486,165.65051518,-179.00140505,107.64594962,-179.31465368,-152.57064815 -170.71903765,-168.74097042,84.62691013,59.64336200,-64.58399457,-169.19427681 -70.01553205,-137.73116837,49.13754701,82.38368167,69.10285867,-52.31661388 --65.57227499,-77.83046991,78.63026354,-36.74407219,0.80493169,0.36019330 -0.77722059,0.35020159,-0.01825890,-0.56707717 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --20.966 - -> <SCORE.INTER> --26.3782 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --4.77854 - -> <SCORE.INTER.REPUL> -0.594981 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --27.5061 - -> <SCORE.INTER.norm> --0.628053 - -> <SCORE.INTRA> -5.43536 - -> <SCORE.INTRA.DIHEDRAL> -7.0396 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.765933 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.00768733 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -4.48129 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.129413 - -> <SCORE.RESTR> -0.00620607 - -> <SCORE.RESTR.CAVITY> -0.00620607 - -> <SCORE.RESTR.norm> -0.000147764 - -> <SCORE.SYSTEM> --0.0293379 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.392635 - -> <SCORE.SYSTEM.VDW> --0.225656 - -> <SCORE.SYSTEM.norm> --0.000698522 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.499191 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -3.4393 -2.3559 -0.0032 O 0 0 0 0 0 0 - -4.1533 -1.8082 -0.3560 H 0 0 0 0 0 0 - -2.2449 -1.5772 0.0926 C 0 0 0 0 0 0 - -1.0815 -2.3412 0.7230 C 0 0 0 0 0 0 - 0.1654 -1.7826 0.3194 O 0 0 0 0 0 0 - -1.0201 -2.2646 2.2402 C 0 0 0 0 0 0 - -2.0851 -3.0708 2.7495 O 0 0 0 0 0 0 - 0.3869 -2.7928 2.4477 C 0 0 0 0 0 0 - 0.4889 -4.1897 2.1520 O 0 0 0 0 0 0 - 1.3862 -4.4955 2.3440 H 0 0 0 0 0 0 - 1.1097 -1.9714 1.3735 C 0 0 0 0 0 0 - -3.3722 -2.5326 2.6455 C 0 0 0 0 0 0 - -3.7236 -1.8050 3.9503 C 0 0 0 0 0 0 - -3.5235 -2.7127 5.1106 N 0 3 0 0 0 0 - -3.5453 -2.1763 5.9648 H 0 0 0 0 0 0 - -4.2594 -3.4034 5.1286 H 0 0 0 0 0 0 - -2.6303 -3.1749 5.0257 H 0 0 0 0 0 0 - -5.1532 -1.2562 3.9008 C 0 0 0 0 0 0 - -5.2157 -0.1677 2.9888 O 0 0 0 0 0 0 - -5.0155 -0.4825 2.0967 H 0 0 0 0 0 0 - -6.1474 -2.3410 3.4750 C 0 0 0 0 0 0 - -6.2657 -3.3288 4.4910 O 0 0 0 0 0 0 - -6.7446 -2.9593 5.2458 H 0 0 0 0 0 0 - -5.6775 -2.9858 2.1741 C 0 0 0 0 0 0 - -4.3509 -3.5202 2.3488 O 0 0 0 0 0 0 - -6.5792 -4.1140 1.7048 C 0 0 0 0 0 0 - -6.5979 -5.2412 2.6634 N 0 3 0 0 0 0 - -6.1969 -4.9439 3.5400 H 0 0 0 0 0 0 - -7.5501 -5.5389 2.8137 H 0 0 0 0 0 0 - -6.0599 -6.0086 2.2897 H 0 0 0 0 0 0 - -0.4013 3.9332 1.3457 C 0 0 0 0 0 0 - 1.7735 1.2043 0.1006 C 0 0 0 0 0 0 - 1.8525 1.5459 -1.3853 C 0 0 0 0 0 0 - 3.0230 0.8788 -2.0038 N 0 3 0 0 0 0 - 3.8603 1.1339 -1.5011 H 0 0 0 0 0 0 - 2.8992 -0.1214 -1.9650 H 0 0 0 0 0 0 - 3.1064 1.1703 -2.9666 H 0 0 0 0 0 0 - 1.9739 3.0524 -1.5717 C 0 0 0 0 0 0 - 1.9682 3.3628 -2.9567 O 0 0 0 0 0 0 - 2.1583 4.3035 -3.0773 H 0 0 0 0 0 0 - 0.8091 3.7494 -0.8722 C 0 0 0 0 0 0 - 0.9524 5.1596 -0.9825 O 0 0 0 0 0 0 - 0.8567 5.4218 -1.9083 H 0 0 0 0 0 0 - -1.6601 3.2366 0.9948 N 0 3 0 0 0 0 - -1.4580 2.4722 0.3670 H 0 0 0 0 0 0 - -2.0909 2.8781 1.8339 H 0 0 0 0 0 0 - -2.2883 3.8845 0.5445 H 0 0 0 0 0 0 - 0.7860 3.3477 0.6013 C 0 0 0 0 0 0 - 0.7052 1.9130 0.7231 O 0 0 0 0 0 0 - 4.3652 -0.5702 4.1820 C 0 0 0 0 0 0 - 4.4914 -0.9880 5.5973 N 0 3 0 0 0 0 - 4.2716 -0.2086 6.1990 H 0 0 0 0 0 0 - 3.8518 -1.7467 5.7825 H 0 0 0 0 0 0 - 5.4362 -1.2941 5.7747 H 0 0 0 0 0 0 - 4.6470 0.9224 4.0523 C 0 0 0 0 0 0 - 4.5186 1.3668 2.6020 C 0 0 0 0 0 0 - 4.8000 2.7943 2.5464 N 0 3 0 0 0 0 - 4.1196 3.2930 3.0996 H 0 0 0 0 0 0 - 5.7246 2.9697 2.9114 H 0 0 0 0 0 0 - 4.7513 3.1092 1.5893 H 0 0 0 0 0 0 - 3.1104 1.0691 2.0924 C 0 0 0 0 0 0 - 3.0058 1.4665 0.7113 O 0 0 0 0 0 0 - 2.7907 -0.4270 2.2185 C 0 0 0 0 0 0 - 1.4233 -0.6570 1.8287 O 0 0 0 0 0 0 - 2.9753 -0.9186 3.6520 C 0 0 0 0 0 0 - 2.7906 -2.3273 3.6978 O 0 0 0 0 0 0 - 3.4752 -2.7602 3.1695 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --173.41052397 - -> <CHROM.1> -176.47166838,156.23497688,-74.88626015,-94.08606895,-176.85697000,-143.01680066 -166.88292397,63.79743918,71.40436399,-63.41707579,14.19529630,74.28204433 -3.34514991,-174.37261732,-55.52036585,-172.81703957,66.55810255,28.40534167 --61.85317266,177.80287779,155.73832592,-58.55727771,-0.34962560,-0.47071417 -1.77702987,2.56249229,0.22287373,2.42639631 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --20.6556 - -> <SCORE.INTER> --29.6389 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.11429 - -> <SCORE.INTER.REPUL> -0.136388 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --27.3322 - -> <SCORE.INTER.norm> --0.705688 - -> <SCORE.INTRA> -9.06506 - -> <SCORE.INTRA.DIHEDRAL> -4.18403 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.363558 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -5.73694 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.215835 - -> <SCORE.RESTR> -0.0596485 - -> <SCORE.RESTR.CAVITY> -0.0596485 - -> <SCORE.RESTR.norm> -0.0014202 - -> <SCORE.SYSTEM> --0.141385 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.340243 - -> <SCORE.SYSTEM.VDW> --0.311507 - -> <SCORE.SYSTEM.norm> --0.00336632 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.491799 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -4.5804 1.5623 0.5762 O 0 0 0 0 0 0 - -5.2240 2.1409 1.0069 H 0 0 0 0 0 0 - -4.6771 0.2481 1.1292 C 0 0 0 0 0 0 - -3.8686 -0.7892 0.3514 C 0 0 0 0 0 0 - -2.5426 -0.3231 0.1189 O 0 0 0 0 0 0 - -3.6501 -2.1031 1.0845 C 0 0 0 0 0 0 - -4.9005 -2.7957 1.0967 O 0 0 0 0 0 0 - -2.5615 -2.6877 0.2041 C 0 0 0 0 0 0 - -3.0554 -3.0705 -1.0838 O 0 0 0 0 0 0 - -3.8184 -3.6551 -0.9760 H 0 0 0 0 0 0 - -1.6660 -1.4494 0.0798 C 0 0 0 0 0 0 - -5.1246 -3.6482 2.1831 C 0 0 0 0 0 0 - -6.5791 -4.1369 2.1511 C 0 0 0 0 0 0 - -7.5056 -2.9769 2.0725 N 0 3 0 0 0 0 - -7.1220 -2.2818 1.4500 H 0 0 0 0 0 0 - -8.4011 -3.2842 1.7223 H 0 0 0 0 0 0 - -7.6230 -2.5775 2.9920 H 0 0 0 0 0 0 - -6.8834 -5.0232 3.3633 C 0 0 0 0 0 0 - -6.2047 -6.2650 3.2295 O 0 0 0 0 0 0 - -6.3926 -6.6429 2.3595 H 0 0 0 0 0 0 - -6.4563 -4.3422 4.6672 C 0 0 0 0 0 0 - -7.2858 -3.2179 4.9320 O 0 0 0 0 0 0 - -8.1900 -3.5169 5.1010 H 0 0 0 0 0 0 - -4.9991 -3.9011 4.5626 C 0 0 0 0 0 0 - -4.8370 -3.0267 3.4289 O 0 0 0 0 0 0 - -4.5058 -3.1655 5.7961 C 0 0 0 0 0 0 - -4.5790 -1.6969 5.6296 N 0 3 0 0 0 0 - -4.4589 -1.4624 4.6558 H 0 0 0 0 0 0 - -5.4786 -1.3671 5.9457 H 0 0 0 0 0 0 - -3.8499 -1.2605 6.1737 H 0 0 0 0 0 0 - -1.0565 1.1199 -1.6534 C 0 0 0 0 0 0 - 2.0275 0.4991 0.3038 C 0 0 0 0 0 0 - 2.7116 1.8611 0.2146 C 0 0 0 0 0 0 - 3.7221 1.9993 1.2904 N 0 3 0 0 0 0 - 4.1751 2.8981 1.2135 H 0 0 0 0 0 0 - 3.2690 1.9272 2.1886 H 0 0 0 0 0 0 - 4.4107 1.2666 1.2013 H 0 0 0 0 0 0 - 1.6815 2.9752 0.3442 C 0 0 0 0 0 0 - 2.3181 4.2334 0.1821 O 0 0 0 0 0 0 - 1.6563 4.9375 0.2240 H 0 0 0 0 0 0 - 0.5973 2.7945 -0.7159 C 0 0 0 0 0 0 - -0.4048 3.7905 -0.5577 O 0 0 0 0 0 0 - -0.6972 3.8100 0.3638 H 0 0 0 0 0 0 - -2.2787 1.9361 -1.4711 N 0 3 0 0 0 0 - -2.0190 2.8917 -1.2744 H 0 0 0 0 0 0 - -2.8325 1.9046 -2.3139 H 0 0 0 0 0 0 - -2.8163 1.5684 -0.7011 H 0 0 0 0 0 0 - -0.0276 1.4080 -0.5739 C 0 0 0 0 0 0 - 0.9918 0.3924 -0.6692 O 0 0 0 0 0 0 - 1.8565 -3.9403 1.4735 C 0 0 0 0 0 0 - 1.7810 -5.3599 1.8885 N 0 3 0 0 0 0 - 2.7044 -5.6913 2.1235 H 0 0 0 0 0 0 - 1.1786 -5.4434 2.6941 H 0 0 0 0 0 0 - 1.4080 -5.9123 1.1312 H 0 0 0 0 0 0 - 2.7729 -3.1696 2.4171 C 0 0 0 0 0 0 - 2.8584 -1.7070 2.0036 C 0 0 0 0 0 0 - 3.7453 -1.0302 2.9393 N 0 3 0 0 0 0 - 3.4234 -1.1881 3.8822 H 0 0 0 0 0 0 - 4.6818 -1.3932 2.8379 H 0 0 0 0 0 0 - 3.7458 -0.0403 2.7454 H 0 0 0 0 0 0 - 1.4657 -1.0814 2.0239 C 0 0 0 0 0 0 - 1.5514 0.2944 1.6044 O 0 0 0 0 0 0 - 0.5137 -1.8415 1.0899 C 0 0 0 0 0 0 - -0.8125 -1.2929 1.2113 O 0 0 0 0 0 0 - 0.4577 -3.3269 1.4377 C 0 0 0 0 0 0 - -0.3343 -4.0100 0.4751 O 0 0 0 0 0 0 - -0.4637 -4.9266 0.7551 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --60.09014798 - -> <CHROM.1> -170.21995564,48.93966047,-150.66768633,171.42296142,-53.14317989,-150.43456012 -39.70243706,-50.96969689,65.60664957,-96.74252075,-30.02434105,-70.14245624 -45.50586944,-152.00466509,179.27463512,177.41391172,-50.60077590,-43.52869477 --54.25696009,61.51243704,154.20269856,64.96688255,-1.70272228,-1.30978407 -1.45502450,2.50874744,-0.03442723,2.66630232 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --19.965 - -> <SCORE.INTER> --19.5171 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.46208 - -> <SCORE.INTER.REPUL> -1.60472 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --19.9696 - -> <SCORE.INTER.norm> --0.464692 - -> <SCORE.INTRA> --0.394491 - -> <SCORE.INTRA.DIHEDRAL> -1.54784 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --1.23421 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -3.0279 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> --0.00939265 - -> <SCORE.RESTR> -0.0467751 - -> <SCORE.RESTR.CAVITY> -0.0467751 - -> <SCORE.RESTR.norm> -0.00111369 - -> <SCORE.SYSTEM> --0.100278 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.136145 - -> <SCORE.SYSTEM.VDW> --0.16835 - -> <SCORE.SYSTEM.norm> --0.00238756 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.475358 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 0.6691 -4.4220 3.0536 O 0 0 0 0 0 0 - 0.5475 -3.7281 3.7155 H 0 0 0 0 0 0 - 1.9131 -4.2234 2.3788 C 0 0 0 0 0 0 - 1.9268 -2.9690 1.5064 C 0 0 0 0 0 0 - 0.6828 -2.8124 0.8301 O 0 0 0 0 0 0 - 2.0706 -1.6643 2.2734 C 0 0 0 0 0 0 - 3.4190 -1.5936 2.7424 O 0 0 0 0 0 0 - 1.6867 -0.6967 1.1697 C 0 0 0 0 0 0 - 2.6826 -0.6243 0.1439 O 0 0 0 0 0 0 - 2.7962 -1.4969 -0.2575 H 0 0 0 0 0 0 - 0.4394 -1.4177 0.6450 C 0 0 0 0 0 0 - 3.9142 -0.3130 3.0108 C 0 0 0 0 0 0 - 5.2341 -0.4326 3.7846 C 0 0 0 0 0 0 - 5.0457 -1.2883 4.9858 N 0 3 0 0 0 0 - 5.9279 -1.7040 5.2442 H 0 0 0 0 0 0 - 4.7029 -0.7251 5.7501 H 0 0 0 0 0 0 - 4.3781 -2.0163 4.7785 H 0 0 0 0 0 0 - 5.7765 0.9515 4.1551 C 0 0 0 0 0 0 - 6.2380 1.6128 2.9845 O 0 0 0 0 0 0 - 6.5149 2.5114 3.2097 H 0 0 0 0 0 0 - 4.7004 1.8030 4.8358 C 0 0 0 0 0 0 - 4.3913 1.2749 6.1194 O 0 0 0 0 0 0 - 5.1195 1.4604 6.7283 H 0 0 0 0 0 0 - 3.4449 1.8326 3.9688 C 0 0 0 0 0 0 - 2.9866 0.4873 3.7321 O 0 0 0 0 0 0 - 2.3027 2.6134 4.5949 C 0 0 0 0 0 0 - 1.6877 1.8819 5.7248 N 0 3 0 0 0 0 - 1.2888 1.0184 5.3890 H 0 0 0 0 0 0 - 2.3927 1.6790 6.4174 H 0 0 0 0 0 0 - 0.9631 2.4498 6.1377 H 0 0 0 0 0 0 - -5.4911 -4.3865 0.2547 C 0 0 0 0 0 0 - -4.6828 -1.7998 2.7811 C 0 0 0 0 0 0 - -4.8672 -2.5863 4.0766 C 0 0 0 0 0 0 - -4.1627 -1.9103 5.1921 N 0 3 0 0 0 0 - -4.3392 -2.4078 6.0525 H 0 0 0 0 0 0 - -3.1713 -1.9006 5.0068 H 0 0 0 0 0 0 - -4.4984 -0.9621 5.2766 H 0 0 0 0 0 0 - -4.3194 -3.9981 3.9159 C 0 0 0 0 0 0 - -4.5664 -4.7421 5.0991 O 0 0 0 0 0 0 - -4.1679 -4.2884 5.8547 H 0 0 0 0 0 0 - -4.9893 -4.6732 2.7212 C 0 0 0 0 0 0 - -4.4335 -5.9667 2.5222 O 0 0 0 0 0 0 - -3.4893 -5.8856 2.3297 H 0 0 0 0 0 0 - -5.5982 -3.3812 -0.8274 N 0 3 0 0 0 0 - -5.7178 -2.4636 -0.4237 H 0 0 0 0 0 0 - -4.7573 -3.3965 -1.3848 H 0 0 0 0 0 0 - -6.3922 -3.5982 -1.4102 H 0 0 0 0 0 0 - -4.7760 -3.8230 1.4703 C 0 0 0 0 0 0 - -5.2796 -2.4889 1.6857 O 0 0 0 0 0 0 - -2.9067 0.7616 -0.9689 C 0 0 0 0 0 0 - -2.6084 1.9021 -1.8653 N 0 3 0 0 0 0 - -3.4323 2.1349 -2.3990 H 0 0 0 0 0 0 - -2.3287 2.6997 -1.3135 H 0 0 0 0 0 0 - -1.8607 1.6494 -2.4937 H 0 0 0 0 0 0 - -3.9715 1.1614 0.0462 C 0 0 0 0 0 0 - -4.2869 -0.0015 0.9766 C 0 0 0 0 0 0 - -5.3067 0.4430 1.9161 N 0 3 0 0 0 0 - -4.9124 0.4895 2.8434 H 0 0 0 0 0 0 - -5.6388 1.3568 1.6450 H 0 0 0 0 0 0 - -6.0760 -0.2095 1.9101 H 0 0 0 0 0 0 - -3.0205 -0.4338 1.7119 C 0 0 0 0 0 0 - -3.3213 -1.5525 2.5689 O 0 0 0 0 0 0 - -1.9227 -0.8341 0.7165 C 0 0 0 0 0 0 - -0.7123 -1.1352 1.4369 O 0 0 0 0 0 0 - -1.6303 0.2898 -0.2744 C 0 0 0 0 0 0 - -0.7020 -0.1668 -1.2492 O 0 0 0 0 0 0 - -0.3912 0.5829 -1.7753 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -47.35331959 - -> <CHROM.1> --67.81460078,-40.02859208,156.34010238,167.62347575,60.56396846,-110.09443203 -154.44391012,175.56363152,73.01018527,-73.03874967,-62.46302344,163.90736529 --34.37123044,-157.42910777,176.51998035,-57.21089046,-61.49764191,-63.69261122 --112.50364959,-13.69397044,-174.93324216,68.24635143,-0.52780729,-1.17957450 -2.32151512,-0.07596026,0.39346498,2.37168163 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --19.872 - -> <SCORE.INTER> --40.1332 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --8.82097 - -> <SCORE.INTER.REPUL> -1.80292 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --33.5566 - -> <SCORE.INTER.norm> --0.955553 - -> <SCORE.INTRA> -19.9613 - -> <SCORE.INTRA.DIHEDRAL> -7.36431 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.169183 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -15.7039 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.475268 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.299965 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.868185 - -> <SCORE.SYSTEM.POLAR> --0.0511478 - -> <SCORE.SYSTEM.VDW> -0.0397754 - -> <SCORE.SYSTEM.norm> -0.00714203 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.473143 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 4.4539 3.0124 -1.6808 O 0 0 0 0 0 0 - 4.6941 3.4286 -2.5196 H 0 0 0 0 0 0 - 3.0351 2.8540 -1.6173 C 0 0 0 0 0 0 - 2.5608 2.2292 -0.3060 C 0 0 0 0 0 0 - 1.1377 2.1999 -0.2479 O 0 0 0 0 0 0 - 2.9449 0.7696 -0.1233 C 0 0 0 0 0 0 - 4.3502 0.7293 0.1354 O 0 0 0 0 0 0 - 2.0328 0.4282 1.0401 C 0 0 0 0 0 0 - 2.4445 1.0648 2.2543 O 0 0 0 0 0 0 - 1.9171 0.7261 2.9910 H 0 0 0 0 0 0 - 0.7383 1.0657 0.5219 C 0 0 0 0 0 0 - 4.7732 1.2956 1.3427 C 0 0 0 0 0 0 - 6.1153 2.0075 1.1250 C 0 0 0 0 0 0 - 7.0920 1.0757 0.5019 N 0 3 0 0 0 0 - 7.2947 0.3232 1.1427 H 0 0 0 0 0 0 - 6.7012 0.6971 -0.3482 H 0 0 0 0 0 0 - 7.9430 1.5744 0.2881 H 0 0 0 0 0 0 - 6.6453 2.5864 2.4407 C 0 0 0 0 0 0 - 5.8427 3.6918 2.8339 O 0 0 0 0 0 0 - 5.8991 4.3859 2.1631 H 0 0 0 0 0 0 - 6.6438 1.5300 3.5500 C 0 0 0 0 0 0 - 7.6148 0.5273 3.2784 O 0 0 0 0 0 0 - 8.4969 0.9242 3.2781 H 0 0 0 0 0 0 - 5.2585 0.8985 3.6554 C 0 0 0 0 0 0 - 4.8846 0.3338 2.3837 O 0 0 0 0 0 0 - 5.1799 -0.2025 4.6983 C 0 0 0 0 0 0 - 5.9623 -1.3947 4.3030 N 0 3 0 0 0 0 - 5.4457 -1.9236 3.6167 H 0 0 0 0 0 0 - 6.8435 -1.1027 3.9080 H 0 0 0 0 0 0 - 6.1309 -1.9699 5.1147 H 0 0 0 0 0 0 - 1.7701 -2.7712 1.3919 C 0 0 0 0 0 0 - -1.6746 -1.8639 0.3733 C 0 0 0 0 0 0 - -2.4307 -3.1441 0.7203 C 0 0 0 0 0 0 - -3.8826 -2.8676 0.8344 N 0 3 0 0 0 0 - -4.0759 -2.4476 1.7317 H 0 0 0 0 0 0 - -4.1634 -2.2358 0.1001 H 0 0 0 0 0 0 - -4.3973 -3.7318 0.7495 H 0 0 0 0 0 0 - -1.9208 -3.7141 2.0371 C 0 0 0 0 0 0 - -2.5762 -4.9433 2.3093 O 0 0 0 0 0 0 - -3.5162 -4.7795 2.4678 H 0 0 0 0 0 0 - -0.4118 -3.9313 1.9498 C 0 0 0 0 0 0 - 0.0828 -4.3982 3.1983 O 0 0 0 0 0 0 - -0.1390 -3.7613 3.8913 H 0 0 0 0 0 0 - 2.4441 -3.1510 2.6546 N 0 3 0 0 0 0 - 2.3808 -2.3878 3.3126 H 0 0 0 0 0 0 - 1.9958 -3.9676 3.0423 H 0 0 0 0 0 0 - 3.4141 -3.3556 2.4693 H 0 0 0 0 0 0 - 0.2718 -2.6150 1.5847 C 0 0 0 0 0 0 - -0.2694 -2.1006 0.3509 O 0 0 0 0 0 0 - -2.9043 2.3087 -1.4250 C 0 0 0 0 0 0 - -2.9794 3.6680 -2.0080 N 0 3 0 0 0 0 - -3.9463 3.9318 -2.1231 H 0 0 0 0 0 0 - -2.5229 4.3242 -1.3916 H 0 0 0 0 0 0 - -2.5196 3.6747 -2.9060 H 0 0 0 0 0 0 - -3.6127 2.2807 -0.0753 C 0 0 0 0 0 0 - -3.5415 0.8890 0.5373 C 0 0 0 0 0 0 - -4.2343 0.9293 1.8174 N 0 3 0 0 0 0 - -4.3934 -0.0120 2.1435 H 0 0 0 0 0 0 - -3.6702 1.4279 2.4899 H 0 0 0 0 0 0 - -5.1191 1.4007 1.7058 H 0 0 0 0 0 0 - -2.0824 0.4783 0.7204 C 0 0 0 0 0 0 - -2.0237 -0.8507 1.2742 O 0 0 0 0 0 0 - -1.3366 0.5056 -0.6210 C 0 0 0 0 0 0 - 0.0566 0.2160 -0.3981 O 0 0 0 0 0 0 - -1.4462 1.8719 -1.2932 C 0 0 0 0 0 0 - -0.8506 1.8153 -2.5827 O 0 0 0 0 0 0 - -1.2385 1.0861 -3.0859 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -60.61588003 - -> <CHROM.1> --178.71902857,175.01545513,66.62018746,-142.87604749,-172.09118982,-84.22037779 --64.96169520,-62.03509486,63.10409604,-68.51478672,-77.78269247,-65.09212168 --66.85923806,-144.92133757,-79.07850734,-66.16362187,-57.61912726,-59.20972057 -166.77430550,104.45319331,-56.46323486,-68.66952724,1.36384228,0.11231105 -1.04971150,0.10091304,-0.29192143,-0.54592553 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --19.7971 - -> <SCORE.INTER> --28.8295 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.26341 - -> <SCORE.INTER.REPUL> -0.380292 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --23.8354 - -> <SCORE.INTER.norm> --0.686416 - -> <SCORE.INTRA> -8.97588 - -> <SCORE.INTRA.DIHEDRAL> -0.232873 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.138168 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.0537724 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -8.12081 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.213711 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.0564618 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.137908 - -> <SCORE.SYSTEM.POLAR> --0.00481935 - -> <SCORE.SYSTEM.VDW> -0.00389385 - -> <SCORE.SYSTEM.norm> -0.00134433 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.471361 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 1.9158 1.6172 -1.2516 O 0 0 0 0 0 0 - 2.8541 1.8113 -1.1242 H 0 0 0 0 0 0 - 1.7672 0.2785 -1.7292 C 0 0 0 0 0 0 - 2.3268 -0.7663 -0.7649 C 0 0 0 0 0 0 - 3.6169 -0.3817 -0.2988 O 0 0 0 0 0 0 - 1.5308 -0.9351 0.5194 C 0 0 0 0 0 0 - 0.3163 -1.6087 0.1810 O 0 0 0 0 0 0 - 2.5433 -1.7289 1.3234 C 0 0 0 0 0 0 - 2.7073 -3.0599 0.8226 O 0 0 0 0 0 0 - 1.8537 -3.5146 0.8293 H 0 0 0 0 0 0 - 3.7932 -0.8935 1.0224 C 0 0 0 0 0 0 - -0.6682 -1.6450 1.1743 C 0 0 0 0 0 0 - -0.9017 -3.1002 1.6025 C 0 0 0 0 0 0 - -1.1915 -3.9422 0.4119 N 0 3 0 0 0 0 - -1.2621 -4.9087 0.6928 H 0 0 0 0 0 0 - -2.0629 -3.6486 -0.0042 H 0 0 0 0 0 0 - -0.4462 -3.8406 -0.2611 H 0 0 0 0 0 0 - -2.0212 -3.1891 2.6447 C 0 0 0 0 0 0 - -1.5716 -2.6405 3.8765 O 0 0 0 0 0 0 - -0.8236 -3.1572 4.2057 H 0 0 0 0 0 0 - -3.2735 -2.4419 2.1760 C 0 0 0 0 0 0 - -3.8677 -3.1164 1.0741 O 0 0 0 0 0 0 - -4.2564 -3.9488 1.3770 H 0 0 0 0 0 0 - -2.9013 -1.0173 1.7751 C 0 0 0 0 0 0 - -1.8881 -1.0502 0.7512 O 0 0 0 0 0 0 - -4.0780 -0.2174 1.2445 C 0 0 0 0 0 0 - -4.4095 0.9264 2.1230 N 0 3 0 0 0 0 - -3.5772 1.4691 2.2969 H 0 0 0 0 0 0 - -5.1008 1.5070 1.6725 H 0 0 0 0 0 0 - -4.7766 0.5825 2.9977 H 0 0 0 0 0 0 - 2.0073 2.6658 4.0904 C 0 0 0 0 0 0 - 5.3366 1.2823 4.9442 C 0 0 0 0 0 0 - 5.2042 1.1087 6.4553 C 0 0 0 0 0 0 - 6.2220 0.1528 6.9532 N 0 3 0 0 0 0 - 7.1449 0.5075 6.7499 H 0 0 0 0 0 0 - 6.1176 0.0393 7.9499 H 0 0 0 0 0 0 - 6.0966 -0.7395 6.4982 H 0 0 0 0 0 0 - 3.8145 0.5930 6.8045 C 0 0 0 0 0 0 - 3.6781 0.5099 8.2149 O 0 0 0 0 0 0 - 3.7098 1.3988 8.5950 H 0 0 0 0 0 0 - 2.7601 1.5360 6.2294 C 0 0 0 0 0 0 - 1.4594 1.0250 6.4915 O 0 0 0 0 0 0 - 0.8118 1.7393 6.4183 H 0 0 0 0 0 0 - 2.2548 2.8121 2.6377 N 0 3 0 0 0 0 - 2.9709 3.5076 2.4867 H 0 0 0 0 0 0 - 2.5588 1.9282 2.2579 H 0 0 0 0 0 0 - 1.4040 3.1006 2.1794 H 0 0 0 0 0 0 - 2.9661 1.6714 4.7219 C 0 0 0 0 0 0 - 4.3051 2.1287 4.4434 O 0 0 0 0 0 0 - 7.3370 1.3236 0.8077 C 0 0 0 0 0 0 - 8.0075 1.2867 -0.5123 N 0 3 0 0 0 0 - 8.9896 1.4859 -0.3965 H 0 0 0 0 0 0 - 7.8961 0.3703 -0.9209 H 0 0 0 0 0 0 - 7.5933 1.9778 -1.1194 H 0 0 0 0 0 0 - 8.0956 0.4517 1.8019 C 0 0 0 0 0 0 - 7.4160 0.4783 3.1638 C 0 0 0 0 0 0 - 8.1866 -0.3684 4.0634 N 0 3 0 0 0 0 - 8.2909 -1.2852 3.6556 H 0 0 0 0 0 0 - 9.0979 0.0398 4.2119 H 0 0 0 0 0 0 - 7.7053 -0.4459 4.9465 H 0 0 0 0 0 0 - 5.9809 -0.0274 3.0358 C 0 0 0 0 0 0 - 5.3361 0.0275 4.3233 O 0 0 0 0 0 0 - 5.1909 0.8244 2.0326 C 0 0 0 0 0 0 - 3.8777 0.2594 1.8572 O 0 0 0 0 0 0 - 5.8836 0.8721 0.6730 C 0 0 0 0 0 0 - 5.1871 1.7678 -0.1832 O 0 0 0 0 0 0 - 5.5265 1.6826 -1.0848 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --57.37009567 - -> <CHROM.1> -60.15896766,-46.28727825,-168.64961649,-115.47997449,-57.79434807,-88.01454183 -175.00415025,-62.15711544,69.96367259,115.25353674,51.82185897,178.17121587 --86.27627699,-155.56079974,60.61118296,65.88495944,160.12074850,-50.76737167 --54.13677776,55.86127638,-77.57472788,67.72482910,2.46098538,-0.15595553 -2.41867299,-2.85440637,0.25940061,1.40854261 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --19.0842 - -> <SCORE.INTER> --24.8769 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.27253 - -> <SCORE.INTER.REPUL> -0.935308 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --26.0269 - -> <SCORE.INTER.norm> --0.592308 - -> <SCORE.INTRA> -5.13621 - -> <SCORE.INTRA.DIHEDRAL> -3.94722 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.279032 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -2.21389 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.122291 - -> <SCORE.RESTR> -0.712383 - -> <SCORE.RESTR.CAVITY> -0.712383 - -> <SCORE.RESTR.norm> -0.0169615 - -> <SCORE.SYSTEM> --0.0559057 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.168895 - -> <SCORE.SYSTEM.VDW> --0.140353 - -> <SCORE.SYSTEM.norm> --0.00133109 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.454387 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.6863 -4.4152 1.6440 O 0 0 0 0 0 0 - 2.0333 -4.7312 1.0051 H 0 0 0 0 0 0 - 2.4668 -3.0268 1.9017 C 0 0 0 0 0 0 - 2.3243 -2.1969 0.6267 C 0 0 0 0 0 0 - 0.9539 -2.0702 0.2589 O 0 0 0 0 0 0 - 2.7832 -0.7531 0.7550 C 0 0 0 0 0 0 - 4.2109 -0.7657 0.8241 O 0 0 0 0 0 0 - 2.1724 -0.1962 -0.5173 C 0 0 0 0 0 0 - 2.8321 -0.6820 -1.6911 O 0 0 0 0 0 0 - 3.7898 -0.6495 -1.5597 H 0 0 0 0 0 0 - 0.7752 -0.8169 -0.4014 C 0 0 0 0 0 0 - 4.7906 0.0638 1.7900 C 0 0 0 0 0 0 - 4.5819 1.5304 1.3888 C 0 0 0 0 0 0 - 5.0729 1.7554 0.0037 N 0 3 0 0 0 0 - 6.0795 1.6882 -0.0113 H 0 0 0 0 0 0 - 4.6803 1.0572 -0.6104 H 0 0 0 0 0 0 - 4.7920 2.6735 -0.3075 H 0 0 0 0 0 0 - 5.2603 2.4714 2.3897 C 0 0 0 0 0 0 - 4.5506 2.4510 3.6212 O 0 0 0 0 0 0 - 4.9336 3.1020 4.2248 H 0 0 0 0 0 0 - 6.7177 2.0657 2.6298 C 0 0 0 0 0 0 - 7.4942 2.2988 1.4615 O 0 0 0 0 0 0 - 7.5672 3.2509 1.3075 H 0 0 0 0 0 0 - 6.7832 0.5899 3.0126 C 0 0 0 0 0 0 - 6.1734 -0.2072 1.9788 O 0 0 0 0 0 0 - 8.2012 0.0865 3.2175 C 0 0 0 0 0 0 - 8.8824 0.7903 4.3268 N 0 3 0 0 0 0 - 8.9083 1.7797 4.1317 H 0 0 0 0 0 0 - 8.3782 0.6308 5.1860 H 0 0 0 0 0 0 - 9.8241 0.4401 4.4186 H 0 0 0 0 0 0 - -6.5163 -2.6178 2.1201 C 0 0 0 0 0 0 - -2.9958 -1.5034 2.4226 C 0 0 0 0 0 0 - -2.3061 -2.8096 2.8088 C 0 0 0 0 0 0 - -0.8515 -2.7218 2.5365 N 0 3 0 0 0 0 - -0.4259 -2.0760 3.1852 H 0 0 0 0 0 0 - -0.4333 -3.6330 2.6463 H 0 0 0 0 0 0 - -0.7050 -2.3960 1.5924 H 0 0 0 0 0 0 - -2.8979 -3.9691 2.0188 C 0 0 0 0 0 0 - -2.3033 -5.1863 2.4422 O 0 0 0 0 0 0 - -2.5972 -5.3937 3.3401 H 0 0 0 0 0 0 - -4.4084 -4.0183 2.2376 C 0 0 0 0 0 0 - -4.9780 -5.0552 1.4490 O 0 0 0 0 0 0 - -4.6255 -5.9087 1.7358 H 0 0 0 0 0 0 - -6.8041 -2.6572 3.5722 N 0 3 0 0 0 0 - -7.7970 -2.5510 3.7215 H 0 0 0 0 0 0 - -6.4995 -3.5413 3.9513 H 0 0 0 0 0 0 - -6.3127 -1.9064 4.0325 H 0 0 0 0 0 0 - -5.0236 -2.6762 1.8457 C 0 0 0 0 0 0 - -4.4065 -1.6100 2.5954 O 0 0 0 0 0 0 - -2.3963 2.5413 -0.9624 C 0 0 0 0 0 0 - -2.1953 3.9850 -1.2247 N 0 3 0 0 0 0 - -1.3075 4.1231 -1.6834 H 0 0 0 0 0 0 - -2.9372 4.3257 -1.8183 H 0 0 0 0 0 0 - -2.2050 4.4900 -0.3514 H 0 0 0 0 0 0 - -3.5170 2.3471 0.0526 C 0 0 0 0 0 0 - -3.7334 0.8668 0.3337 C 0 0 0 0 0 0 - -4.8124 0.7503 1.3046 N 0 3 0 0 0 0 - -5.0093 -0.2246 1.4732 H 0 0 0 0 0 0 - -4.5366 1.1926 2.1690 H 0 0 0 0 0 0 - -5.6387 1.2030 0.9443 H 0 0 0 0 0 0 - -2.4458 0.2492 0.8739 C 0 0 0 0 0 0 - -2.6506 -1.1574 1.1107 O 0 0 0 0 0 0 - -1.2926 0.4365 -0.1217 C 0 0 0 0 0 0 - -0.0735 -0.0625 0.4610 O 0 0 0 0 0 0 - -1.0938 1.9081 -0.4757 C 0 0 0 0 0 0 - -0.1040 2.0226 -1.4895 O 0 0 0 0 0 0 - 0.7592 1.7798 -1.1270 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --176.55531234 - -> <CHROM.1> --49.16331811,93.27209215,-135.89628350,-69.05911167,-44.16760881,-123.84324922 --69.52088812,-175.09702911,68.10711461,62.06242622,-58.91389019,66.88219250 -176.01969120,-141.74601066,69.50142720,69.42437176,62.95653802,164.36764086 -177.07093141,-95.40845149,137.95336439,169.20892038,0.54587894,-0.53429908 -1.32293789,-0.23083391,0.14144399,2.72410042 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --19.034 - -> <SCORE.INTER> --25.6354 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --4.53522 - -> <SCORE.INTER.REPUL> -0.715648 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --28.1939 - -> <SCORE.INTER.norm> --0.610366 - -> <SCORE.INTRA> -6.7982 - -> <SCORE.INTRA.DIHEDRAL> -14.1331 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.183319 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -0.354933 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.161862 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.19683 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.192296 - -> <SCORE.SYSTEM.VDW> --0.292978 - -> <SCORE.SYSTEM.norm> --0.00468643 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.45319 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -0.1356 0.8470 -3.3380 O 0 0 0 0 0 0 - -0.9652 0.4584 -3.0295 H 0 0 0 0 0 0 - 0.1159 2.0598 -2.6252 C 0 0 0 0 0 0 - 0.4166 1.8321 -1.1444 C 0 0 0 0 0 0 - -0.6196 1.0704 -0.5315 O 0 0 0 0 0 0 - 1.6627 1.0055 -0.8698 C 0 0 0 0 0 0 - 2.7925 1.8254 -1.1771 O 0 0 0 0 0 0 - 1.4268 0.7012 0.5977 C 0 0 0 0 0 0 - 1.5751 1.8627 1.4211 O 0 0 0 0 0 0 - 2.3723 1.7752 1.9618 H 0 0 0 0 0 0 - -0.0491 0.2928 0.5213 C 0 0 0 0 0 0 - 3.5549 2.2611 -0.0880 C 0 0 0 0 0 0 - 4.4130 3.4588 -0.5178 C 0 0 0 0 0 0 - 5.2035 3.1120 -1.7282 N 0 3 0 0 0 0 - 5.7891 2.3147 -1.5303 H 0 0 0 0 0 0 - 4.5767 2.8886 -2.4872 H 0 0 0 0 0 0 - 5.7810 3.8977 -1.9890 H 0 0 0 0 0 0 - 5.3126 3.9255 0.6313 C 0 0 0 0 0 0 - 4.5204 4.5406 1.6385 O 0 0 0 0 0 0 - 5.0909 4.8392 2.3598 H 0 0 0 0 0 0 - 6.0915 2.7527 1.2349 C 0 0 0 0 0 0 - 7.0557 2.2707 0.3075 O 0 0 0 0 0 0 - 7.6231 3.0007 0.0235 H 0 0 0 0 0 0 - 5.1247 1.6332 1.6100 C 0 0 0 0 0 0 - 4.3743 1.2303 0.4479 O 0 0 0 0 0 0 - 5.8193 0.4038 2.1687 C 0 0 0 0 0 0 - 6.8062 -0.1533 1.2171 N 0 3 0 0 0 0 - 7.3291 0.5995 0.7957 H 0 0 0 0 0 0 - 7.4383 -0.7668 1.7090 H 0 0 0 0 0 0 - 6.3239 -0.6721 0.4986 H 0 0 0 0 0 0 - -6.2822 -3.9924 2.3546 C 0 0 0 0 0 0 - -3.5132 -2.8087 0.1962 C 0 0 0 0 0 0 - -4.1380 -1.5627 -0.4269 C 0 0 0 0 0 0 - -3.0812 -0.6715 -0.9618 N 0 3 0 0 0 0 - -2.1745 -1.0279 -0.6976 H 0 0 0 0 0 0 - -3.1484 -0.6362 -1.9676 H 0 0 0 0 0 0 - -3.2009 0.2569 -0.5840 H 0 0 0 0 0 0 - -4.9545 -0.8086 0.6141 C 0 0 0 0 0 0 - -5.5924 0.3033 0.0047 O 0 0 0 0 0 0 - -5.9394 0.8915 0.6897 H 0 0 0 0 0 0 - -5.9970 -1.7443 1.2219 C 0 0 0 0 0 0 - -6.7175 -1.0674 2.2438 O 0 0 0 0 0 0 - -7.2585 -0.3700 1.8487 H 0 0 0 0 0 0 - -5.5922 -5.2234 2.8036 N 0 3 0 0 0 0 - -4.7800 -4.9741 3.3490 H 0 0 0 0 0 0 - -6.2211 -5.7739 3.3690 H 0 0 0 0 0 0 - -5.3054 -5.7601 1.9994 H 0 0 0 0 0 0 - -5.3002 -2.9703 1.8089 C 0 0 0 0 0 0 - -4.5147 -3.6278 0.7938 O 0 0 0 0 0 0 - 1.3542 -3.8900 2.0485 C 0 0 0 0 0 0 - 2.6670 -4.5604 1.9049 N 0 3 0 0 0 0 - 2.7807 -5.2389 2.6427 H 0 0 0 0 0 0 - 2.7111 -5.0258 1.0103 H 0 0 0 0 0 0 - 3.4036 -3.8735 1.9630 H 0 0 0 0 0 0 - 0.2292 -4.8945 1.8263 C 0 0 0 0 0 0 - -1.1273 -4.2185 1.9688 C 0 0 0 0 0 0 - -2.1537 -5.2272 1.7476 N 0 3 0 0 0 0 - -2.1825 -5.8563 2.5358 H 0 0 0 0 0 0 - -3.0512 -4.7771 1.6431 H 0 0 0 0 0 0 - -1.9390 -5.7469 0.9102 H 0 0 0 0 0 0 - -1.2497 -3.0851 0.9529 C 0 0 0 0 0 0 - -2.5244 -2.4326 1.1132 O 0 0 0 0 0 0 - -0.1237 -2.0594 1.1432 C 0 0 0 0 0 0 - -0.2065 -1.0624 0.1069 O 0 0 0 0 0 0 - 1.2510 -2.7194 1.0722 C 0 0 0 0 0 0 - 2.2544 -1.7595 1.3762 O 0 0 0 0 0 0 - 2.2257 -1.5502 2.3199 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -57.77270333 - -> <CHROM.1> -67.59274606,-54.02751781,109.54676064,-161.69757616,-110.43683894,-160.35926273 --58.58588254,-179.64176829,54.68641620,-58.00536978,42.47823962,174.75972285 -45.50654110,-129.55292303,-6.87756399,-167.10112949,67.72910944,-65.50389650 -71.78338763,-100.12587460,135.70049456,-50.36232863,0.25771923,-0.54758775 -0.60537429,0.48664846,-0.13425686,-0.43522753 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --18.7613 - -> <SCORE.INTER> --30.1124 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.55416 - -> <SCORE.INTER.REPUL> -0.829414 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --26.3753 - -> <SCORE.INTER.norm> --0.716963 - -> <SCORE.INTRA> -10.8477 - -> <SCORE.INTRA.DIHEDRAL> -19.3101 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --1.25416 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.168732 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -4.61312 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.258278 - -> <SCORE.RESTR> -0.458718 - -> <SCORE.RESTR.CAVITY> -0.458718 - -> <SCORE.RESTR.norm> -0.0109219 - -> <SCORE.SYSTEM> -0.044719 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.159635 - -> <SCORE.SYSTEM.POLAR> --0.0118006 - -> <SCORE.SYSTEM.VDW> -0.00502337 - -> <SCORE.SYSTEM.norm> -0.00106474 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.446698 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -4.3735 2.8187 -0.4503 O 0 0 0 0 0 0 - -4.7029 3.6501 -0.0832 H 0 0 0 0 0 0 - -4.4019 1.8081 0.5596 C 0 0 0 0 0 0 - -3.9913 0.4312 0.0399 C 0 0 0 0 0 0 - -2.7475 0.5041 -0.6509 O 0 0 0 0 0 0 - -3.7257 -0.6024 1.1229 C 0 0 0 0 0 0 - -4.9904 -0.9699 1.6785 O 0 0 0 0 0 0 - -3.0254 -1.6529 0.2815 C 0 0 0 0 0 0 - -3.9209 -2.3030 -0.6266 O 0 0 0 0 0 0 - -4.1902 -1.6800 -1.3156 H 0 0 0 0 0 0 - -2.0643 -0.7390 -0.4879 C 0 0 0 0 0 0 - -5.0379 -2.1963 2.3502 C 0 0 0 0 0 0 - -6.5030 -2.5901 2.5817 C 0 0 0 0 0 0 - -7.2278 -1.4835 3.2603 N 0 3 0 0 0 0 - -7.2426 -0.6731 2.6597 H 0 0 0 0 0 0 - -8.1744 -1.7725 3.4583 H 0 0 0 0 0 0 - -6.7584 -1.2542 4.1240 H 0 0 0 0 0 0 - -6.5975 -3.8982 3.3736 C 0 0 0 0 0 0 - -6.1786 -4.9829 2.5560 O 0 0 0 0 0 0 - -6.8000 -5.0933 1.8235 H 0 0 0 0 0 0 - -5.7332 -3.8433 4.6370 C 0 0 0 0 0 0 - -6.2777 -2.9168 5.5682 O 0 0 0 0 0 0 - -7.1387 -3.2347 5.8735 H 0 0 0 0 0 0 - -4.3099 -3.4349 4.2678 C 0 0 0 0 0 0 - -4.3309 -2.1673 3.5832 O 0 0 0 0 0 0 - -3.3934 -3.3024 5.4714 C 0 0 0 0 0 0 - -2.4640 -4.4482 5.5868 N 0 3 0 0 0 0 - -2.4807 -4.8008 6.5318 H 0 0 0 0 0 0 - -2.7494 -5.1779 4.9512 H 0 0 0 0 0 0 - -1.5292 -4.1468 5.3560 H 0 0 0 0 0 0 - 0.7510 3.6341 1.1475 C 0 0 0 0 0 0 - 0.5037 0.8909 -1.3306 C 0 0 0 0 0 0 - 0.7569 1.6471 -2.6326 C 0 0 0 0 0 0 - 1.1627 0.7049 -3.7027 N 0 3 0 0 0 0 - 1.3523 1.2193 -4.5502 H 0 0 0 0 0 0 - 1.9936 0.2095 -3.4172 H 0 0 0 0 0 0 - 0.4179 0.0442 -3.8695 H 0 0 0 0 0 0 - 1.8531 2.6849 -2.4321 C 0 0 0 0 0 0 - 2.0249 3.4328 -3.6261 O 0 0 0 0 0 0 - 1.1783 3.8198 -3.8889 H 0 0 0 0 0 0 - 1.4734 3.6133 -1.2807 C 0 0 0 0 0 0 - 2.5231 4.5421 -1.0417 O 0 0 0 0 0 0 - 2.5963 5.1460 -1.7934 H 0 0 0 0 0 0 - 1.6562 4.7817 1.3853 N 0 3 0 0 0 0 - 2.1987 4.9607 0.5528 H 0 0 0 0 0 0 - 1.1100 5.5990 1.6131 H 0 0 0 0 0 0 - 2.2764 4.5673 2.1511 H 0 0 0 0 0 0 - 1.2211 2.7861 -0.0216 C 0 0 0 0 0 0 - 0.2017 1.7977 -0.2735 O 0 0 0 0 0 0 - 1.2347 -3.2346 1.5946 C 0 0 0 0 0 0 - 1.1413 -4.0232 2.8447 N 0 3 0 0 0 0 - 2.0433 -4.4205 3.0600 H 0 0 0 0 0 0 - 0.8496 -3.4217 3.6010 H 0 0 0 0 0 0 - 0.4671 -4.7641 2.7254 H 0 0 0 0 0 0 - 2.5588 -2.4802 1.5521 C 0 0 0 0 0 0 - 2.6677 -1.6627 0.2726 C 0 0 0 0 0 0 - 3.9490 -0.9712 0.2929 N 0 3 0 0 0 0 - 3.9102 -0.2107 0.9546 H 0 0 0 0 0 0 - 4.6758 -1.6170 0.5643 H 0 0 0 0 0 0 - 4.1489 -0.6073 -0.6264 H 0 0 0 0 0 0 - 1.5127 -0.6671 0.1948 C 0 0 0 0 0 0 - 1.6073 0.0828 -1.0320 O 0 0 0 0 0 0 - 0.1622 -1.3949 0.2453 C 0 0 0 0 0 0 - -0.9018 -0.4245 0.2755 O 0 0 0 0 0 0 - 0.0491 -2.2770 1.4862 C 0 0 0 0 0 0 - -1.1589 -3.0239 1.4288 O 0 0 0 0 0 0 - -1.3035 -3.4698 2.2747 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -61.22430702 - -> <CHROM.1> -175.87297504,51.59881222,159.18616033,-166.52127324,69.52632081,-161.82571297 -63.41160390,-65.61750811,65.29564299,104.42766910,-131.32100306,-52.00165948 -19.93771283,178.63210640,-178.40581818,55.34584876,67.54473314,-38.88342002 --73.73836152,170.79994577,141.01705712,67.06601776,-1.53543264,-0.58984455 -0.95821971,0.78835671,0.15920322,-0.58087798 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --18.3643 - -> <SCORE.INTER> --29.9608 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.44594 - -> <SCORE.INTER.REPUL> -0.908238 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --30.3858 - -> <SCORE.INTER.norm> --0.713353 - -> <SCORE.INTRA> -10.8546 - -> <SCORE.INTRA.DIHEDRAL> -2.04926 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.515382 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.104184 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -7.55675 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.258443 - -> <SCORE.RESTR> -0.673801 - -> <SCORE.RESTR.CAVITY> -0.673801 - -> <SCORE.RESTR.norm> -0.0160429 - -> <SCORE.SYSTEM> -0.0680879 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.143221 - -> <SCORE.SYSTEM.POLAR> --0.00367628 - -> <SCORE.SYSTEM.VDW> -0.00897654 - -> <SCORE.SYSTEM.norm> -0.00162114 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.437246 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -0.8385 -4.2821 3.1696 O 0 0 0 0 0 0 - -1.2024 -3.8708 3.9651 H 0 0 0 0 0 0 - 0.0739 -3.3792 2.5416 C 0 0 0 0 0 0 - -0.6125 -2.1461 1.9559 C 0 0 0 0 0 0 - 0.3519 -1.1918 1.5213 O 0 0 0 0 0 0 - -1.4282 -2.4103 0.7004 C 0 0 0 0 0 0 - -2.6033 -3.1199 1.0989 O 0 0 0 0 0 0 - -1.6262 -0.9781 0.2405 C 0 0 0 0 0 0 - -2.5110 -0.2519 1.1000 O 0 0 0 0 0 0 - -2.2263 -0.3561 2.0185 H 0 0 0 0 0 0 - -0.1890 -0.4725 0.4130 C 0 0 0 0 0 0 - -3.2265 -2.6759 2.2701 C 0 0 0 0 0 0 - -3.9337 -3.8582 2.9465 C 0 0 0 0 0 0 - -4.8401 -4.5317 1.9796 N 0 3 0 0 0 0 - -4.3432 -4.7074 1.1192 H 0 0 0 0 0 0 - -5.1576 -5.4071 2.3691 H 0 0 0 0 0 0 - -5.6350 -3.9379 1.7942 H 0 0 0 0 0 0 - -4.6844 -3.3994 4.2009 C 0 0 0 0 0 0 - -3.7516 -3.0577 5.2176 O 0 0 0 0 0 0 - -3.1908 -2.3325 4.9101 H 0 0 0 0 0 0 - -5.5802 -2.1941 3.8993 C 0 0 0 0 0 0 - -6.6592 -2.5791 3.0570 O 0 0 0 0 0 0 - -7.3206 -3.0556 3.5776 H 0 0 0 0 0 0 - -4.7580 -1.0995 3.2248 C 0 0 0 0 0 0 - -4.1467 -1.6195 2.0282 O 0 0 0 0 0 0 - -5.5814 0.1170 2.8398 C 0 0 0 0 0 0 - -4.8422 1.0182 1.9280 N 0 3 0 0 0 0 - -4.3139 1.6852 2.4698 H 0 0 0 0 0 0 - -4.2121 0.4754 1.3567 H 0 0 0 0 0 0 - -5.4967 1.5076 1.3363 H 0 0 0 0 0 0 - -1.0708 4.0947 0.8250 C 0 0 0 0 0 0 - -0.3554 1.6956 -1.9062 C 0 0 0 0 0 0 - -0.9511 2.4291 -3.1055 C 0 0 0 0 0 0 - -0.3870 1.8927 -4.3671 N 0 3 0 0 0 0 - 0.5809 2.1678 -4.4469 H 0 0 0 0 0 0 - -0.4511 0.8862 -4.3629 H 0 0 0 0 0 0 - -0.9069 2.2596 -5.1508 H 0 0 0 0 0 0 - -0.6503 3.9190 -3.0118 C 0 0 0 0 0 0 - -1.2745 4.5994 -4.0896 O 0 0 0 0 0 0 - -1.0674 5.5428 -4.0388 H 0 0 0 0 0 0 - -1.1641 4.4613 -1.6800 C 0 0 0 0 0 0 - -0.8258 5.8365 -1.5547 O 0 0 0 0 0 0 - -1.3009 6.3475 -2.2242 H 0 0 0 0 0 0 - -0.1782 3.6531 1.9211 N 0 3 0 0 0 0 - 0.4625 2.9549 1.5727 H 0 0 0 0 0 0 - 0.3427 4.4439 2.2695 H 0 0 0 0 0 0 - -0.7314 3.2595 2.6668 H 0 0 0 0 0 0 - -0.5385 3.6704 -0.5327 C 0 0 0 0 0 0 - -0.8227 2.2650 -0.6862 O 0 0 0 0 0 0 - 4.0685 0.1289 0.5356 C 0 0 0 0 0 0 - 4.8041 -0.2566 1.7619 N 0 3 0 0 0 0 - 4.3245 0.1089 2.5707 H 0 0 0 0 0 0 - 4.8500 -1.2630 1.8244 H 0 0 0 0 0 0 - 5.7389 0.1209 1.7260 H 0 0 0 0 0 0 - 3.8479 1.6371 0.5128 C 0 0 0 0 0 0 - 3.0903 2.0479 -0.7421 C 0 0 0 0 0 0 - 2.9143 3.4928 -0.7039 N 0 3 0 0 0 0 - 2.4415 3.7516 0.1489 H 0 0 0 0 0 0 - 3.8171 3.9429 -0.7384 H 0 0 0 0 0 0 - 2.3626 3.7850 -1.4963 H 0 0 0 0 0 0 - 1.7404 1.3358 -0.7878 C 0 0 0 0 0 0 - 1.0420 1.7080 -1.9920 O 0 0 0 0 0 0 - 1.9269 -0.1874 -0.7561 C 0 0 0 0 0 0 - 0.6367 -0.8248 -0.6948 O 0 0 0 0 0 0 - 2.7420 -0.6252 0.4582 C 0 0 0 0 0 0 - 2.9952 -2.0218 0.3812 O 0 0 0 0 0 0 - 3.5686 -2.2049 -0.3758 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --62.75191808 - -> <CHROM.1> --67.82291501,171.41393169,41.77035817,-150.68106020,50.61439394,-76.78030980 -48.82476575,60.89435476,76.28588752,-167.09668688,-89.02221861,-161.86795228 --15.17613267,165.98487549,-70.40377977,-178.84599345,65.74304333,53.32614372 --56.40929847,-150.58150680,-58.18704833,-56.31267530,-0.96254007,0.07629946 -0.62796218,-2.20323369,0.13754060,-0.57521785 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --18.0673 - -> <SCORE.INTER> --22.8155 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --4.27161 - -> <SCORE.INTER.REPUL> -0.149272 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --23.4384 - -> <SCORE.INTER.norm> --0.543225 - -> <SCORE.INTRA> -4.81302 - -> <SCORE.INTRA.DIHEDRAL> --1.36647 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.148139 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -5.99992 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.114596 - -> <SCORE.RESTR> -0.0412397 - -> <SCORE.RESTR.CAVITY> -0.0412397 - -> <SCORE.RESTR.norm> -0.000981897 - -> <SCORE.SYSTEM> --0.106087 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.172003 - -> <SCORE.SYSTEM.VDW> --0.192088 - -> <SCORE.SYSTEM.norm> --0.00252588 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.430173 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -6.6803 -0.7198 2.0733 O 0 0 0 0 0 0 - -7.2433 -0.9192 1.3132 H 0 0 0 0 0 0 - -5.4374 -0.1823 1.6170 C 0 0 0 0 0 0 - -4.6568 -1.1504 0.7292 C 0 0 0 0 0 0 - -3.5000 -0.5177 0.1897 O 0 0 0 0 0 0 - -4.0842 -2.3568 1.4561 C 0 0 0 0 0 0 - -5.1786 -3.2194 1.7748 O 0 0 0 0 0 0 - -3.1265 -2.8460 0.3860 C 0 0 0 0 0 0 - -3.8132 -3.3968 -0.7429 O 0 0 0 0 0 0 - -4.2881 -2.6932 -1.2064 H 0 0 0 0 0 0 - -2.4844 -1.5052 0.0110 C 0 0 0 0 0 0 - -4.9405 -4.1814 2.7623 C 0 0 0 0 0 0 - -6.0164 -5.2724 2.6758 C 0 0 0 0 0 0 - -7.3700 -4.6592 2.7218 N 0 3 0 0 0 0 - -8.0674 -5.3869 2.7657 H 0 0 0 0 0 0 - -7.4458 -4.0712 3.5387 H 0 0 0 0 0 0 - -7.5153 -4.1029 1.8922 H 0 0 0 0 0 0 - -5.8284 -6.3129 3.7847 C 0 0 0 0 0 0 - -4.6688 -7.0906 3.5183 O 0 0 0 0 0 0 - -4.5160 -7.7029 4.2509 H 0 0 0 0 0 0 - -5.6935 -5.6420 5.1552 C 0 0 0 0 0 0 - -6.9280 -5.0496 5.5387 O 0 0 0 0 0 0 - -6.9544 -4.1324 5.2326 H 0 0 0 0 0 0 - -4.6003 -4.5787 5.1008 C 0 0 0 0 0 0 - -4.9057 -3.6210 4.0685 O 0 0 0 0 0 0 - -4.4345 -3.8225 6.4072 C 0 0 0 0 0 0 - -3.9623 -4.7030 7.4989 N 0 3 0 0 0 0 - -3.9708 -4.1933 8.3694 H 0 0 0 0 0 0 - -4.5720 -5.5035 7.5727 H 0 0 0 0 0 0 - -3.0230 -5.0120 7.2984 H 0 0 0 0 0 0 - 2.1869 4.4011 0.2107 C 0 0 0 0 0 0 - -0.4626 1.8239 -0.0450 C 0 0 0 0 0 0 - -1.3365 2.4094 -1.1516 C 0 0 0 0 0 0 - -2.1894 1.3522 -1.7453 N 0 3 0 0 0 0 - -2.7948 1.7601 -2.4426 H 0 0 0 0 0 0 - -1.6056 0.6513 -2.1756 H 0 0 0 0 0 0 - -2.7492 0.9257 -1.0217 H 0 0 0 0 0 0 - -0.4650 3.0239 -2.2387 C 0 0 0 0 0 0 - -1.2884 3.6323 -3.2218 O 0 0 0 0 0 0 - -1.9113 4.2352 -2.7927 H 0 0 0 0 0 0 - 0.4684 4.0619 -1.6195 C 0 0 0 0 0 0 - 1.3333 4.5906 -2.6164 O 0 0 0 0 0 0 - 0.8119 5.0734 -3.2722 H 0 0 0 0 0 0 - 2.9362 3.7554 1.3128 N 0 3 0 0 0 0 - 3.7450 3.2817 0.9376 H 0 0 0 0 0 0 - 3.2338 4.4576 1.9734 H 0 0 0 0 0 0 - 2.3407 3.0871 1.7775 H 0 0 0 0 0 0 - 1.2955 3.4079 -0.5143 C 0 0 0 0 0 0 - 0.4256 2.8124 0.4698 O 0 0 0 0 0 0 - 1.9375 -2.7636 1.2299 C 0 0 0 0 0 0 - 2.4821 -3.6892 2.2498 N 0 3 0 0 0 0 - 2.1080 -4.6138 2.0989 H 0 0 0 0 0 0 - 3.4884 -3.7174 2.1756 H 0 0 0 0 0 0 - 2.2219 -3.3669 3.1697 H 0 0 0 0 0 0 - 2.7513 -1.4746 1.2085 C 0 0 0 0 0 0 - 2.2011 -0.5120 0.1655 C 0 0 0 0 0 0 - 3.0191 0.6922 0.1944 N 0 3 0 0 0 0 - 2.9142 1.1487 1.0879 H 0 0 0 0 0 0 - 3.9877 0.4447 0.0544 H 0 0 0 0 0 0 - 2.7226 1.3174 -0.5396 H 0 0 0 0 0 0 - 0.7426 -0.1873 0.4795 C 0 0 0 0 0 0 - 0.2212 0.7016 -0.5276 O 0 0 0 0 0 0 - -0.1040 -1.4671 0.5185 C 0 0 0 0 0 0 - -1.4480 -1.1380 0.9188 O 0 0 0 0 0 0 - 0.4622 -2.4814 1.5090 C 0 0 0 0 0 0 - -0.2763 -3.6928 1.4217 O 0 0 0 0 0 0 - -0.0759 -4.2491 2.1871 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -53.88647229 - -> <CHROM.1> --61.01322460,173.88204203,-162.26897865,-162.44357832,67.62167223,-148.92005284 --173.88823768,175.92801120,-90.89940778,65.05392619,-173.26643533,177.64836734 -81.05464478,-161.34714697,177.17427636,52.09908786,64.72261364,-165.26435558 --64.58251059,-131.55872331,122.36066474,72.11495927,-2.00560739,-1.22921234 -1.32066541,2.21000383,0.07663808,2.49934715 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --17.8494 - -> <SCORE.INTER> --25.5134 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.00746 - -> <SCORE.INTER.REPUL> -0.130073 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --23.5384 - -> <SCORE.INTER.norm> --0.607462 - -> <SCORE.INTRA> -6.99548 - -> <SCORE.INTRA.DIHEDRAL> -7.47941 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.572587 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -1.30898 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.166559 - -> <SCORE.RESTR> -0.581975 - -> <SCORE.RESTR.CAVITY> -0.581975 - -> <SCORE.RESTR.norm> -0.0138565 - -> <SCORE.SYSTEM> -0.0865438 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.312063 - -> <SCORE.SYSTEM.POLAR> --0.0247991 - -> <SCORE.SYSTEM.VDW> -0.0148295 - -> <SCORE.SYSTEM.norm> -0.00206057 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.424986 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 6.1244 1.4317 0.6288 O 0 0 0 0 0 0 - 7.0231 1.5960 0.3131 H 0 0 0 0 0 0 - 5.5344 2.6638 1.0481 C 0 0 0 0 0 0 - 4.1005 2.5004 1.5500 C 0 0 0 0 0 0 - 3.2174 2.2185 0.4683 O 0 0 0 0 0 0 - 3.8868 1.3226 2.4874 C 0 0 0 0 0 0 - 4.4964 1.6576 3.7362 O 0 0 0 0 0 0 - 2.3705 1.2746 2.4660 C 0 0 0 0 0 0 - 1.7849 2.3893 3.1471 O 0 0 0 0 0 0 - 2.0976 2.4087 4.0622 H 0 0 0 0 0 0 - 2.1501 1.4041 0.9543 C 0 0 0 0 0 0 - 5.8933 1.5954 3.7788 C 0 0 0 0 0 0 - 6.3271 0.1512 4.0643 C 0 0 0 0 0 0 - 5.6469 -0.3539 5.2860 N 0 3 0 0 0 0 - 6.0546 0.0789 6.1011 H 0 0 0 0 0 0 - 4.6641 -0.1284 5.2418 H 0 0 0 0 0 0 - 5.7601 -1.3552 5.3441 H 0 0 0 0 0 0 - 7.8515 0.0531 4.1836 C 0 0 0 0 0 0 - 8.4436 0.2385 2.9047 O 0 0 0 0 0 0 - 8.1743 1.0950 2.5458 H 0 0 0 0 0 0 - 8.3982 1.0996 5.1595 C 0 0 0 0 0 0 - 7.9967 0.7928 6.4887 O 0 0 0 0 0 0 - 8.3648 1.4492 7.0964 H 0 0 0 0 0 0 - 7.8873 2.4832 4.7676 C 0 0 0 0 0 0 - 6.4467 2.4800 4.7444 O 0 0 0 0 0 0 - 8.3383 3.5794 5.7168 C 0 0 0 0 0 0 - 7.7610 4.8936 5.3572 N 0 3 0 0 0 0 - 7.9975 5.5704 6.0669 H 0 0 0 0 0 0 - 8.1351 5.1935 4.4695 H 0 0 0 0 0 0 - 6.7576 4.8124 5.2899 H 0 0 0 0 0 0 - -3.9380 1.9761 -0.6518 C 0 0 0 0 0 0 - -0.8509 0.1816 0.3364 C 0 0 0 0 0 0 - -1.4341 -1.0367 1.0482 C 0 0 0 0 0 0 - -0.4238 -2.1188 1.1244 N 0 3 0 0 0 0 - -0.2731 -2.5042 0.2037 H 0 0 0 0 0 0 - 0.4435 -1.7449 1.4783 H 0 0 0 0 0 0 - -0.7543 -2.8447 1.7431 H 0 0 0 0 0 0 - -2.6606 -1.5436 0.3014 C 0 0 0 0 0 0 - -3.2382 -2.6265 1.0143 O 0 0 0 0 0 0 - -2.6001 -3.3511 1.0728 H 0 0 0 0 0 0 - -3.6741 -0.4107 0.1552 C 0 0 0 0 0 0 - -4.7924 -0.8567 -0.6012 O 0 0 0 0 0 0 - -5.2769 -1.5245 -0.0968 H 0 0 0 0 0 0 - -3.2863 3.1025 -1.3586 N 0 3 0 0 0 0 - -2.3223 3.1704 -1.0666 H 0 0 0 0 0 0 - -3.3259 2.9426 -2.3541 H 0 0 0 0 0 0 - -3.7662 3.9613 -1.1363 H 0 0 0 0 0 0 - -3.0155 0.7740 -0.5489 C 0 0 0 0 0 0 - -1.8423 1.1930 0.1776 O 0 0 0 0 0 0 - 2.9125 1.2166 -3.2800 C 0 0 0 0 0 0 - 3.9211 2.1305 -3.8639 N 0 3 0 0 0 0 - 4.8157 1.6656 -3.8994 H 0 0 0 0 0 0 - 3.6396 2.3897 -4.7979 H 0 0 0 0 0 0 - 3.9948 2.9589 -3.2930 H 0 0 0 0 0 0 - 1.5097 1.7522 -3.5433 C 0 0 0 0 0 0 - 0.4618 0.8233 -2.9463 C 0 0 0 0 0 0 - -0.8495 1.3879 -3.2324 N 0 3 0 0 0 0 - -1.5645 0.7220 -2.9813 H 0 0 0 0 0 0 - -0.9754 2.2348 -2.6978 H 0 0 0 0 0 0 - -0.9169 1.5986 -4.2166 H 0 0 0 0 0 0 - 0.6824 0.6942 -1.4409 C 0 0 0 0 0 0 - -0.2956 -0.2083 -0.8882 O 0 0 0 0 0 0 - 2.0919 0.1657 -1.1405 C 0 0 0 0 0 0 - 2.3036 0.1549 0.2841 O 0 0 0 0 0 0 - 3.1652 1.0404 -1.7835 C 0 0 0 0 0 0 - 4.4418 0.4475 -1.5855 O 0 0 0 0 0 0 - 4.5329 -0.3233 -2.1626 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --178.37924324 - -> <CHROM.1> -179.34836839,-71.29982225,-75.22142557,-84.35843836,-57.97713497,-66.47568793 --73.36208320,57.68331764,178.72591130,-176.56048477,173.61583276,-178.99412365 --40.31112758,-158.88228473,-70.64501029,-61.51539905,67.23415379,-165.52373408 -170.89410057,-138.57008115,-57.46802312,-48.56822870,2.52597624,1.00747290 -1.11985065,-0.47077405,-0.27802798,-1.36005088 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --17.7915 - -> <SCORE.INTER> --21.3012 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.34249 - -> <SCORE.INTER.REPUL> -0.492156 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --19.9975 - -> <SCORE.INTER.norm> --0.50717 - -> <SCORE.INTRA> -3.67812 - -> <SCORE.INTRA.DIHEDRAL> --6.3172 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.989501 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.00438617 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -3.45048 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.0875742 - -> <SCORE.RESTR> -0.0373973 - -> <SCORE.RESTR.CAVITY> -0.0373973 - -> <SCORE.RESTR.norm> -0.000890412 - -> <SCORE.SYSTEM> --0.205827 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.148572 - -> <SCORE.SYSTEM.VDW> --0.280113 - -> <SCORE.SYSTEM.norm> --0.00490065 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.423606 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -5.6173 0.5510 0.4650 O 0 0 0 0 0 0 - -4.7699 0.8759 0.1320 H 0 0 0 0 0 0 - -5.3963 -0.5926 1.2929 C 0 0 0 0 0 0 - -4.5676 -1.6773 0.6062 C 0 0 0 0 0 0 - -3.3463 -1.1384 0.1085 O 0 0 0 0 0 0 - -4.1034 -2.7972 1.5237 C 0 0 0 0 0 0 - -5.2493 -3.5924 1.8367 O 0 0 0 0 0 0 - -3.0664 -3.4325 0.6166 C 0 0 0 0 0 0 - -3.6623 -4.1030 -0.4989 O 0 0 0 0 0 0 - -3.9734 -3.4488 -1.1399 H 0 0 0 0 0 0 - -2.3502 -2.1605 0.1474 C 0 0 0 0 0 0 - -5.0646 -4.5919 2.7980 C 0 0 0 0 0 0 - -6.1834 -5.6340 2.6660 C 0 0 0 0 0 0 - -7.5109 -4.9663 2.7136 N 0 3 0 0 0 0 - -7.6286 -4.5156 3.6085 H 0 0 0 0 0 0 - -7.5672 -4.2759 1.9795 H 0 0 0 0 0 0 - -8.2381 -5.6544 2.5848 H 0 0 0 0 0 0 - -6.0536 -6.7133 3.7456 C 0 0 0 0 0 0 - -4.9238 -7.5308 3.4703 O 0 0 0 0 0 0 - -4.1154 -7.0127 3.5849 H 0 0 0 0 0 0 - -5.9095 -6.0891 5.1369 C 0 0 0 0 0 0 - -7.1234 -5.4570 5.5229 O 0 0 0 0 0 0 - -7.8395 -6.1071 5.5234 H 0 0 0 0 0 0 - -4.7725 -5.0712 5.1275 C 0 0 0 0 0 0 - -5.0241 -4.0719 4.1205 O 0 0 0 0 0 0 - -4.5930 -4.3612 6.4578 C 0 0 0 0 0 0 - -3.5078 -3.3565 6.4057 N 0 3 0 0 0 0 - -3.3403 -2.9940 7.3321 H 0 0 0 0 0 0 - -2.6656 -3.7891 6.0572 H 0 0 0 0 0 0 - -3.7778 -2.6022 5.7924 H 0 0 0 0 0 0 - 2.2522 3.8340 0.7599 C 0 0 0 0 0 0 - -0.4839 1.4068 0.1687 C 0 0 0 0 0 0 - -1.2120 2.0637 -1.0014 C 0 0 0 0 0 0 - -2.0529 1.0674 -1.7070 N 0 3 0 0 0 0 - -2.7335 1.5458 -2.2788 H 0 0 0 0 0 0 - -1.4695 0.4890 -2.2921 H 0 0 0 0 0 0 - -2.5289 0.4892 -1.0302 H 0 0 0 0 0 0 - -0.2063 2.6573 -1.9787 C 0 0 0 0 0 0 - -0.8955 3.3316 -3.0203 O 0 0 0 0 0 0 - -1.4284 4.0461 -2.6447 H 0 0 0 0 0 0 - 0.7110 3.6296 -1.2404 C 0 0 0 0 0 0 - 1.6969 4.1357 -2.1311 O 0 0 0 0 0 0 - 1.2725 4.6900 -2.8002 H 0 0 0 0 0 0 - 3.4972 4.2073 0.0503 N 0 3 0 0 0 0 - 3.9225 4.9989 0.5106 H 0 0 0 0 0 0 - 4.1374 3.4275 0.0619 H 0 0 0 0 0 0 - 3.2800 4.4502 -0.9041 H 0 0 0 0 0 0 - 1.3894 2.9068 -0.0782 C 0 0 0 0 0 0 - 0.3966 2.3346 0.7973 O 0 0 0 0 0 0 - 2.0974 -3.0477 1.5792 C 0 0 0 0 0 0 - 2.6670 -3.9237 2.6287 N 0 3 0 0 0 0 - 2.3151 -4.8619 2.5114 H 0 0 0 0 0 0 - 3.6735 -3.9300 2.5521 H 0 0 0 0 0 0 - 2.4015 -3.5760 3.5378 H 0 0 0 0 0 0 - 2.8028 -1.6963 1.5891 C 0 0 0 0 0 0 - 2.2255 -0.7839 0.5159 C 0 0 0 0 0 0 - 2.9398 0.4835 0.5767 N 0 3 0 0 0 0 - 2.7921 0.9943 -0.2806 H 0 0 0 0 0 0 - 2.5967 1.0263 1.3556 H 0 0 0 0 0 0 - 3.9257 0.3079 0.6979 H 0 0 0 0 0 0 - 0.7321 -0.5795 0.7592 C 0 0 0 0 0 0 - 0.1879 0.2619 -0.2763 O 0 0 0 0 0 0 - -0.0076 -1.9245 0.7653 C 0 0 0 0 0 0 - -1.3915 -1.7063 1.1001 O 0 0 0 0 0 0 - 0.5923 -2.8872 1.7870 C 0 0 0 0 0 0 - -0.0394 -4.1554 1.6718 O 0 0 0 0 0 0 - 0.2360 -4.7213 2.4061 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -61.63785579 - -> <CHROM.1> --53.00649194,53.58496957,-172.88430727,-160.36206887,74.53554699,-139.41068748 --62.49130150,67.82592120,58.72768096,-178.48654495,-172.75092616,-73.00215584 -165.02361535,-170.05526913,162.63285453,60.52947766,66.98502518,-170.00879110 -162.50966094,-124.82646420,122.44648670,66.80956662,-1.91416988,-1.53229169 -1.36414911,2.23966011,0.10131984,2.52453687 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --17.6207 - -> <SCORE.INTER> --20.7721 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --4.16856 - -> <SCORE.INTER.REPUL> -0.171074 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --21.8544 - -> <SCORE.INTER.norm> --0.494575 - -> <SCORE.INTRA> -2.88468 - -> <SCORE.INTRA.DIHEDRAL> -5.50531 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.432808 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.0615144 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -1.296 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.0686829 - -> <SCORE.RESTR> -0.189824 - -> <SCORE.RESTR.CAVITY> -0.189824 - -> <SCORE.RESTR.norm> -0.00451961 - -> <SCORE.SYSTEM> -0.0769805 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.148836 - -> <SCORE.SYSTEM.POLAR> --0.00297735 - -> <SCORE.SYSTEM.VDW> -0.0126854 - -> <SCORE.SYSTEM.norm> -0.00183287 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.419539 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -3.3056 2.6642 1.1926 O 0 0 0 0 0 0 - -3.0857 2.0405 1.8977 H 0 0 0 0 0 0 - -4.2225 2.0512 0.2839 C 0 0 0 0 0 0 - -3.7328 0.7025 -0.2414 C 0 0 0 0 0 0 - -2.3821 0.7951 -0.6847 O 0 0 0 0 0 0 - -3.6799 -0.4031 0.8010 C 0 0 0 0 0 0 - -5.0283 -0.7807 1.0883 O 0 0 0 0 0 0 - -2.8436 -1.4111 0.0353 C 0 0 0 0 0 0 - -3.5602 -1.9844 -1.0634 O 0 0 0 0 0 0 - -3.5549 -1.3681 -1.8088 H 0 0 0 0 0 0 - -1.7500 -0.4689 -0.4814 C 0 0 0 0 0 0 - -5.2016 -2.0051 1.7426 C 0 0 0 0 0 0 - -6.6901 -2.3787 1.7313 C 0 0 0 0 0 0 - -7.5009 -1.2613 2.2831 N 0 3 0 0 0 0 - -8.3803 -1.6201 2.6234 H 0 0 0 0 0 0 - -6.9996 -0.8244 3.0425 H 0 0 0 0 0 0 - -7.6728 -0.5807 1.5578 H 0 0 0 0 0 0 - -6.9305 -3.6841 2.4966 C 0 0 0 0 0 0 - -6.3984 -4.7757 1.7578 O 0 0 0 0 0 0 - -6.4972 -5.5901 2.2697 H 0 0 0 0 0 0 - -6.2836 -3.6387 3.8843 C 0 0 0 0 0 0 - -6.9603 -2.7032 4.7144 O 0 0 0 0 0 0 - -7.9084 -2.8945 4.7094 H 0 0 0 0 0 0 - -4.8137 -3.2502 3.7528 C 0 0 0 0 0 0 - -4.7052 -1.9836 3.0746 O 0 0 0 0 0 0 - -4.1044 -3.1280 5.0900 C 0 0 0 0 0 0 - -4.6821 -2.0517 5.9253 N 0 3 0 0 0 0 - -4.8169 -1.2252 5.3629 H 0 0 0 0 0 0 - -5.5704 -2.3540 6.2961 H 0 0 0 0 0 0 - -4.0530 -1.8428 6.6860 H 0 0 0 0 0 0 - 5.9579 1.1261 -1.4464 C 0 0 0 0 0 0 - 2.6598 1.6791 0.1487 C 0 0 0 0 0 0 - 2.1573 2.8934 -0.6283 C 0 0 0 0 0 0 - 0.6862 3.0166 -0.4926 N 0 3 0 0 0 0 - 0.2394 2.2336 -0.9466 H 0 0 0 0 0 0 - 0.4382 3.0245 0.4850 H 0 0 0 0 0 0 - 0.3793 3.8759 -0.9243 H 0 0 0 0 0 0 - 2.5184 2.7599 -2.1017 C 0 0 0 0 0 0 - 2.1150 3.9288 -2.7985 O 0 0 0 0 0 0 - 2.4102 4.7117 -2.3132 H 0 0 0 0 0 0 - 4.0255 2.5582 -2.2422 C 0 0 0 0 0 0 - 4.3621 2.3635 -3.6097 O 0 0 0 0 0 0 - 4.0803 1.4815 -3.8885 H 0 0 0 0 0 0 - 6.5030 0.9774 -0.0776 N 0 3 0 0 0 0 - 7.3068 1.5784 0.0318 H 0 0 0 0 0 0 - 5.7964 1.2346 0.5953 H 0 0 0 0 0 0 - 6.7773 0.0185 0.0724 H 0 0 0 0 0 0 - 4.4542 1.3392 -1.4276 C 0 0 0 0 0 0 - 4.0596 1.4996 -0.0499 O 0 0 0 0 0 0 - 1.2668 -3.1504 1.7662 C 0 0 0 0 0 0 - 0.9919 -4.1269 2.8451 N 0 3 0 0 0 0 - 0.5788 -3.6507 3.6327 H 0 0 0 0 0 0 - 0.3542 -4.8322 2.5063 H 0 0 0 0 0 0 - 1.8550 -4.5639 3.1312 H 0 0 0 0 0 0 - 2.5330 -2.3637 2.0856 C 0 0 0 0 0 0 - 2.8269 -1.3537 0.9852 C 0 0 0 0 0 0 - 4.0431 -0.6400 1.3483 N 0 3 0 0 0 0 - 4.7951 -1.3002 1.4761 H 0 0 0 0 0 0 - 4.2853 0.0081 0.6132 H 0 0 0 0 0 0 - 3.8913 -0.1328 2.2069 H 0 0 0 0 0 0 - 1.6521 -0.3892 0.8410 C 0 0 0 0 0 0 - 1.9260 0.5455 -0.2209 O 0 0 0 0 0 0 - 0.3570 -1.1516 0.5284 C 0 0 0 0 0 0 - -0.7467 -0.2264 0.5024 O 0 0 0 0 0 0 - 0.0696 -2.2195 1.5808 C 0 0 0 0 0 0 - -1.0650 -2.9801 1.1874 O 0 0 0 0 0 0 - -1.1801 -3.7252 1.7930 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -58.01007940 - -> <CHROM.1> --53.01123820,-47.92890867,163.53878269,-169.24967242,79.61721746,-156.73236802 --156.99186366,176.15915720,52.32046250,-63.02275312,-45.60791927,128.57389154 --131.48713194,-143.52455805,-66.13291813,47.85774836,-73.34511688,78.21443807 -57.36090781,-85.94504085,142.58441483,50.66277867,-0.99947430,-0.54938386 -0.87712252,2.61271879,-0.06382720,2.48274574 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --17.3921 - -> <SCORE.INTER> --28.2242 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.73314 - -> <SCORE.INTER.REPUL> -1.96767 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --29.5699 - -> <SCORE.INTER.norm> --0.672005 - -> <SCORE.INTRA> -10.8038 - -> <SCORE.INTRA.DIHEDRAL> -10.5509 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.231037 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -4.74278 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.257233 - -> <SCORE.RESTR> -0.00147782 - -> <SCORE.RESTR.CAVITY> -0.00147782 - -> <SCORE.RESTR.norm> -3.51861e-05 - -> <SCORE.SYSTEM> -0.0268474 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.154892 - -> <SCORE.SYSTEM.POLAR> --0.0111236 - -> <SCORE.SYSTEM.VDW> --0.0127781 - -> <SCORE.SYSTEM.norm> -0.000639223 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.414098 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -0.0098 1.6695 -2.4427 O 0 0 0 0 0 0 - 0.5969 2.2128 -1.9220 H 0 0 0 0 0 0 - -0.6630 0.7308 -1.5858 C 0 0 0 0 0 0 - 0.3115 -0.1960 -0.8605 C 0 0 0 0 0 0 - 1.5687 0.4459 -0.6684 O 0 0 0 0 0 0 - -0.1041 -0.5732 0.5525 C 0 0 0 0 0 0 - -1.2000 -1.4845 0.4440 O 0 0 0 0 0 0 - 1.2110 -1.1516 1.0401 C 0 0 0 0 0 0 - 1.5197 -2.3990 0.4093 O 0 0 0 0 0 0 - 0.8683 -3.0637 0.6727 H 0 0 0 0 0 0 - 2.1553 -0.0553 0.5329 C 0 0 0 0 0 0 - -2.4167 -1.0558 0.9853 C 0 0 0 0 0 0 - -3.5565 -1.9013 0.4010 C 0 0 0 0 0 0 - -3.4977 -1.8803 -1.0844 N 0 3 0 0 0 0 - -3.8772 -2.7414 -1.4482 H 0 0 0 0 0 0 - -4.0379 -1.1016 -1.4319 H 0 0 0 0 0 0 - -2.5380 -1.7831 -1.3815 H 0 0 0 0 0 0 - -4.9148 -1.4192 0.9206 C 0 0 0 0 0 0 - -5.0447 -1.7506 2.2968 O 0 0 0 0 0 0 - -5.9027 -1.4456 2.6222 H 0 0 0 0 0 0 - -5.0708 0.0938 0.7394 C 0 0 0 0 0 0 - -5.1723 0.4180 -0.6414 O 0 0 0 0 0 0 - -6.0461 0.1636 -0.9690 H 0 0 0 0 0 0 - -3.8729 0.8107 1.3559 C 0 0 0 0 0 0 - -2.6559 0.3266 0.7555 O 0 0 0 0 0 0 - -3.9180 2.3177 1.1740 C 0 0 0 0 0 0 - -3.8567 2.7039 -0.2532 N 0 3 0 0 0 0 - -3.7838 3.7073 -0.3273 H 0 0 0 0 0 0 - -3.0502 2.2762 -0.6829 H 0 0 0 0 0 0 - -4.6937 2.3912 -0.7219 H 0 0 0 0 0 0 - 7.4055 -1.1128 4.8483 C 0 0 0 0 0 0 - 4.0492 0.1043 3.8576 C 0 0 0 0 0 0 - 3.3654 0.2209 5.2177 C 0 0 0 0 0 0 - 2.1869 1.1153 5.1246 N 0 3 0 0 0 0 - 1.4760 0.6777 4.5571 H 0 0 0 0 0 0 - 1.8210 1.2866 6.0487 H 0 0 0 0 0 0 - 2.4615 1.9909 4.7040 H 0 0 0 0 0 0 - 4.3392 0.7754 6.2489 C 0 0 0 0 0 0 - 3.7162 0.8059 7.5238 O 0 0 0 0 0 0 - 4.3752 1.0161 8.1999 H 0 0 0 0 0 0 - 5.5884 -0.1016 6.2954 C 0 0 0 0 0 0 - 6.5320 0.4483 7.2057 O 0 0 0 0 0 0 - 6.8149 1.3176 6.8905 H 0 0 0 0 0 0 - 8.3431 -0.7300 3.7679 N 0 3 0 0 0 0 - 8.2632 0.2603 3.5881 H 0 0 0 0 0 0 - 9.2874 -0.9456 4.0504 H 0 0 0 0 0 0 - 8.1172 -1.2432 2.9296 H 0 0 0 0 0 0 - 6.2056 -0.1831 4.9005 C 0 0 0 0 0 0 - 5.2349 -0.6802 3.9570 O 0 0 0 0 0 0 - 4.7539 3.0110 -0.5505 C 0 0 0 0 0 0 - 4.9990 3.0983 -2.0084 N 0 3 0 0 0 0 - 5.0816 2.1689 -2.3919 H 0 0 0 0 0 0 - 4.2286 3.5775 -2.4511 H 0 0 0 0 0 0 - 5.8529 3.6086 -2.1760 H 0 0 0 0 0 0 - 5.9826 2.4436 0.1513 C 0 0 0 0 0 0 - 5.7441 2.3459 1.6516 C 0 0 0 0 0 0 - 6.9494 1.8011 2.2603 N 0 3 0 0 0 0 - 7.7469 2.3501 1.9770 H 0 0 0 0 0 0 - 6.8612 1.8290 3.2654 H 0 0 0 0 0 0 - 7.0749 0.8462 1.9604 H 0 0 0 0 0 0 - 4.5409 1.4470 1.9268 C 0 0 0 0 0 0 - 4.3048 1.3825 3.3468 O 0 0 0 0 0 0 - 3.2867 1.9859 1.2248 C 0 0 0 0 0 0 - 2.1983 1.0624 1.4174 O 0 0 0 0 0 0 - 3.5165 2.1584 -0.2745 C 0 0 0 0 0 0 - 2.3773 2.7735 -0.8613 O 0 0 0 0 0 0 - 2.4971 2.8277 -1.8195 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --64.59338391 - -> <CHROM.1> --59.10614161,28.43241530,-117.08898643,161.64440633,-65.63049253,-80.57655354 -150.72281781,-179.98433509,74.00353015,-63.39781874,-173.65334140,-153.30768747 -27.32764047,-160.84886377,67.81548684,170.61810566,-63.16299957,66.87658537 -53.20289304,-135.18395530,-82.30463954,61.67218847,1.57633130,0.48311108 -1.67941409,-2.79564294,0.22128801,1.91758554 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --16.9457 - -> <SCORE.INTER> --23.9787 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.43517 - -> <SCORE.INTER.REPUL> -1.12007 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --22.0994 - -> <SCORE.INTER.norm> --0.57092 - -> <SCORE.INTRA> -7.11579 - -> <SCORE.INTRA.DIHEDRAL> -9.19725 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.335862 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -3.65909 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.169424 - -> <SCORE.RESTR> -0.00579422 - -> <SCORE.RESTR.CAVITY> -0.00579422 - -> <SCORE.RESTR.norm> -0.000137958 - -> <SCORE.SYSTEM> --0.0886296 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.235808 - -> <SCORE.SYSTEM.VDW> --0.206534 - -> <SCORE.SYSTEM.norm> --0.00211023 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.403469 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 5.5924 -0.4209 -1.7052 O 0 0 0 0 0 0 - 5.4859 0.0118 -2.5630 H 0 0 0 0 0 0 - 4.3235 -0.5039 -1.0531 C 0 0 0 0 0 0 - 3.8255 0.8460 -0.5391 C 0 0 0 0 0 0 - 2.4676 1.0579 -0.9142 O 0 0 0 0 0 0 - 3.7903 0.9744 0.9755 C 0 0 0 0 0 0 - 5.1433 1.0788 1.4245 O 0 0 0 0 0 0 - 2.9417 2.2270 1.0877 C 0 0 0 0 0 0 - 3.6401 3.3946 0.6424 O 0 0 0 0 0 0 - 3.8801 3.2913 -0.2889 H 0 0 0 0 0 0 - 1.8394 1.8575 0.0881 C 0 0 0 0 0 0 - 5.3668 1.9119 2.5260 C 0 0 0 0 0 0 - 6.8780 2.0705 2.7421 C 0 0 0 0 0 0 - 7.5233 0.7344 2.8348 N 0 3 0 0 0 0 - 7.1441 0.1278 2.1234 H 0 0 0 0 0 0 - 8.5188 0.8310 2.6986 H 0 0 0 0 0 0 - 7.3453 0.3376 3.7457 H 0 0 0 0 0 0 - 7.1649 2.9249 3.9811 C 0 0 0 0 0 0 - 6.8113 4.2770 3.7213 O 0 0 0 0 0 0 - 7.3308 4.6086 2.9762 H 0 0 0 0 0 0 - 6.3857 2.4146 5.1972 C 0 0 0 0 0 0 - 6.8885 1.1504 5.6109 O 0 0 0 0 0 0 - 7.7802 1.2596 5.9693 H 0 0 0 0 0 0 - 4.9054 2.2966 4.8456 C 0 0 0 0 0 0 - 4.7445 1.4266 3.7085 O 0 0 0 0 0 0 - 4.0622 1.7442 5.9814 C 0 0 0 0 0 0 - 4.1719 2.5712 7.2036 N 0 3 0 0 0 0 - 4.9860 2.2894 7.7284 H 0 0 0 0 0 0 - 4.2586 3.5427 6.9455 H 0 0 0 0 0 0 - 3.3461 2.4452 7.7694 H 0 0 0 0 0 0 - -2.7600 -5.1015 1.1078 C 0 0 0 0 0 0 - -0.7033 -2.1783 2.0834 C 0 0 0 0 0 0 - 0.5431 -2.8665 2.6347 C 0 0 0 0 0 0 - 1.6838 -1.9200 2.6585 N 0 3 0 0 0 0 - 1.4491 -1.1243 3.2336 H 0 0 0 0 0 0 - 2.4959 -2.3816 3.0387 H 0 0 0 0 0 0 - 1.8827 -1.6091 1.7190 H 0 0 0 0 0 0 - 0.9035 -4.0688 1.7723 C 0 0 0 0 0 0 - 2.0158 -4.7445 2.3386 O 0 0 0 0 0 0 - 2.2337 -5.5164 1.7980 H 0 0 0 0 0 0 - -0.2946 -5.0116 1.6838 C 0 0 0 0 0 0 - 0.0105 -6.1022 0.8242 O 0 0 0 0 0 0 - 0.3925 -5.7670 0.0016 H 0 0 0 0 0 0 - -3.3167 -5.3023 2.4653 N 0 3 0 0 0 0 - -4.2157 -5.7565 2.3965 H 0 0 0 0 0 0 - -2.6884 -5.8794 3.0041 H 0 0 0 0 0 0 - -3.4255 -4.4084 2.9193 H 0 0 0 0 0 0 - -1.5025 -4.2503 1.1411 C 0 0 0 0 0 0 - -1.7806 -3.1045 1.9714 O 0 0 0 0 0 0 - -2.2639 1.5212 -1.3842 C 0 0 0 0 0 0 - -3.0268 2.7493 -1.7052 N 0 3 0 0 0 0 - -2.3859 3.4905 -1.9453 H 0 0 0 0 0 0 - -3.6408 2.5697 -2.4860 H 0 0 0 0 0 0 - -3.5742 3.0244 -0.9036 H 0 0 0 0 0 0 - -3.1448 0.5483 -0.6086 C 0 0 0 0 0 0 - -2.3723 -0.7189 -0.2696 C 0 0 0 0 0 0 - -3.2659 -1.6026 0.4656 N 0 3 0 0 0 0 - -2.7416 -2.1032 1.1671 H 0 0 0 0 0 0 - -3.9883 -1.0562 0.9112 H 0 0 0 0 0 0 - -3.6876 -2.2604 -0.1723 H 0 0 0 0 0 0 - -1.1440 -0.3679 0.5666 C 0 0 0 0 0 0 - -0.4034 -1.5688 0.8592 O 0 0 0 0 0 0 - -0.2391 0.6199 -0.1829 C 0 0 0 0 0 0 - 0.8525 1.0100 0.6720 O 0 0 0 0 0 0 - -1.0038 1.8750 -0.5960 C 0 0 0 0 0 0 - -0.1644 2.7017 -1.3912 O 0 0 0 0 0 0 - 0.0836 2.2293 -2.1979 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -62.56763775 - -> <CHROM.1> --72.33884318,132.28800634,144.76191600,-171.74074232,60.93531471,-66.19577339 -43.16787259,-60.04823420,68.20430638,57.92877576,-84.62407221,74.01167027 -172.02707202,-148.35884639,59.05076706,179.03477114,-48.45025052,162.09332954 --144.38487996,-94.25754767,175.77621094,-60.09126141,1.86109069,-0.10244919 -1.56991355,0.29454924,-0.55859569,-0.50498161 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --16.7326 - -> <SCORE.INTER> --26.4822 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --4.80888 - -> <SCORE.INTER.REPUL> -0.53217 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --27.1929 - -> <SCORE.INTER.norm> --0.630528 - -> <SCORE.INTRA> -9.6497 - -> <SCORE.INTRA.DIHEDRAL> -3.81759 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.36362 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -6.50459 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.229755 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.0998504 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.167363 - -> <SCORE.SYSTEM.POLAR> --0.00164719 - -> <SCORE.SYSTEM.VDW> -0.0217691 - -> <SCORE.SYSTEM.norm> -0.00237739 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.398396 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 0.5400 -4.2000 2.9115 O 0 0 0 0 0 0 - 0.4332 -3.4623 3.5270 H 0 0 0 0 0 0 - 1.7950 -4.0806 2.2387 C 0 0 0 0 0 0 - 1.8368 -2.9141 1.2527 C 0 0 0 0 0 0 - 0.5823 -2.7664 0.5939 O 0 0 0 0 0 0 - 2.0552 -1.5515 1.8908 C 0 0 0 0 0 0 - 3.4178 -1.4968 2.3195 O 0 0 0 0 0 0 - 1.6816 -0.6743 0.7106 C 0 0 0 0 0 0 - 2.6513 -0.7406 -0.3404 O 0 0 0 0 0 0 - 3.4656 -0.3030 -0.0561 H 0 0 0 0 0 0 - 0.3918 -1.3855 0.2850 C 0 0 0 0 0 0 - 3.6530 -0.8862 3.5560 C 0 0 0 0 0 0 - 2.9533 0.4794 3.5873 C 0 0 0 0 0 0 - 3.3613 1.2890 2.4090 N 0 3 0 0 0 0 - 4.2870 1.6605 2.5606 H 0 0 0 0 0 0 - 3.3637 0.7065 1.5847 H 0 0 0 0 0 0 - 2.7099 2.0494 2.2818 H 0 0 0 0 0 0 - 3.2413 1.2097 4.9030 C 0 0 0 0 0 0 - 2.5599 0.5609 5.9686 O 0 0 0 0 0 0 - 2.8974 -0.3400 6.0659 H 0 0 0 0 0 0 - 4.7438 1.2437 5.1991 C 0 0 0 0 0 0 - 5.4123 2.0826 4.2655 O 0 0 0 0 0 0 - 5.2285 3.0088 4.4749 H 0 0 0 0 0 0 - 5.3129 -0.1705 5.1290 C 0 0 0 0 0 0 - 5.0395 -0.7400 3.8341 O 0 0 0 0 0 0 - 6.8132 -0.2245 5.3575 C 0 0 0 0 0 0 - 7.3907 -1.5184 4.9304 N 0 3 0 0 0 0 - 7.4829 -1.5303 3.9259 H 0 0 0 0 0 0 - 8.2996 -1.6364 5.3523 H 0 0 0 0 0 0 - 6.7837 -2.2696 5.2221 H 0 0 0 0 0 0 - -6.6761 -4.4115 0.6479 C 0 0 0 0 0 0 - -4.5283 -1.9530 2.3999 C 0 0 0 0 0 0 - -4.0849 -2.7634 3.6155 C 0 0 0 0 0 0 - -2.8692 -2.1644 4.2160 N 0 3 0 0 0 0 - -2.1849 -2.8874 4.3831 H 0 0 0 0 0 0 - -2.4854 -1.4780 3.5844 H 0 0 0 0 0 0 - -3.1095 -1.7200 5.0899 H 0 0 0 0 0 0 - -3.7905 -4.2011 3.2087 C 0 0 0 0 0 0 - -3.4550 -4.9621 4.3588 O 0 0 0 0 0 0 - -3.1676 -5.8453 4.0887 H 0 0 0 0 0 0 - -5.0165 -4.7992 2.5223 C 0 0 0 0 0 0 - -4.7267 -6.1182 2.0776 O 0 0 0 0 0 0 - -4.0940 -6.0803 1.3474 H 0 0 0 0 0 0 - -7.1487 -3.4443 -0.3691 N 0 3 0 0 0 0 - -8.1487 -3.5314 -0.4773 H 0 0 0 0 0 0 - -6.9228 -2.5069 -0.0719 H 0 0 0 0 0 0 - -6.6972 -3.6359 -1.2503 H 0 0 0 0 0 0 - -5.4082 -3.9282 1.3302 C 0 0 0 0 0 0 - -5.6422 -2.5724 1.7622 O 0 0 0 0 0 0 - -2.6351 1.7619 -0.6669 C 0 0 0 0 0 0 - -2.2654 3.1638 -0.9691 N 0 3 0 0 0 0 - -1.3642 3.1840 -1.4221 H 0 0 0 0 0 0 - -2.9582 3.5702 -1.5805 H 0 0 0 0 0 0 - -2.2226 3.6929 -0.1112 H 0 0 0 0 0 0 - -3.8552 1.7301 0.2466 C 0 0 0 0 0 0 - -4.2455 0.2942 0.5677 C 0 0 0 0 0 0 - -5.4123 0.3333 1.4379 N 0 3 0 0 0 0 - -5.1223 0.5479 2.3800 H 0 0 0 0 0 0 - -6.0515 1.0435 1.1123 H 0 0 0 0 0 0 - -5.8720 -0.5645 1.4238 H 0 0 0 0 0 0 - -3.0804 -0.4182 1.2507 C 0 0 0 0 0 0 - -3.4479 -1.7841 1.5257 O 0 0 0 0 0 0 - -1.8307 -0.3954 0.3598 C 0 0 0 0 0 0 - -0.7252 -0.9810 1.0736 O 0 0 0 0 0 0 - -1.4522 1.0299 -0.0351 C 0 0 0 0 0 0 - -0.3701 0.9954 -0.9562 O 0 0 0 0 0 0 - -0.6589 0.5756 -1.7782 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --52.85527068 - -> <CHROM.1> --69.83263799,-37.21635292,-139.88052245,-50.36627509,-69.88117313,-124.30868304 --76.81199959,62.92752464,74.31126230,-164.57612127,77.88692294,171.40789727 --152.81853191,-120.86867085,-132.14125001,-173.37125286,-69.21427831,169.24611358 --78.46618973,-62.22791092,162.73434591,-56.85950189,-0.39297214,-1.24520384 -2.15780413,-0.08667897,0.35041789,2.61542256 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --15.6308 - -> <SCORE.INTER> --30.7113 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --7.11674 - -> <SCORE.INTER.REPUL> -1.42866 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --28.0576 - -> <SCORE.INTER.norm> --0.73122 - -> <SCORE.INTRA> -14.9775 - -> <SCORE.INTRA.DIHEDRAL> -11.8874 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.00939617 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.0466678 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -8.76852 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.356607 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.10296 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.375677 - -> <SCORE.SYSTEM.VDW> --0.0848779 - -> <SCORE.SYSTEM.norm> -0.00245144 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.372162 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 1.7942 -1.3294 2.7657 O 0 0 0 0 0 0 - 2.0518 -1.7766 3.5830 H 0 0 0 0 0 0 - 2.5765 -1.8326 1.6808 C 0 0 0 0 0 0 - 2.2085 -1.2061 0.3367 C 0 0 0 0 0 0 - 0.8344 -1.4312 0.0355 O 0 0 0 0 0 0 - 2.3299 0.3086 0.2883 C 0 0 0 0 0 0 - 3.7243 0.6229 0.2777 O 0 0 0 0 0 0 - 1.5685 0.5666 -0.9984 C 0 0 0 0 0 0 - 2.2844 0.1099 -2.1508 O 0 0 0 0 0 0 - 3.1424 0.5543 -2.1947 H 0 0 0 0 0 0 - 0.3541 -0.3330 -0.7402 C 0 0 0 0 0 0 - 4.3734 0.5973 1.5168 C 0 0 0 0 0 0 - 3.7396 1.6451 2.4419 C 0 0 0 0 0 0 - 3.7286 2.9741 1.7757 N 0 3 0 0 0 0 - 4.6746 3.3127 1.6851 H 0 0 0 0 0 0 - 3.3132 2.8883 0.8597 H 0 0 0 0 0 0 - 3.1900 3.6235 2.3298 H 0 0 0 0 0 0 - 4.4665 1.6936 3.7897 C 0 0 0 0 0 0 - 4.1836 0.5121 4.5278 O 0 0 0 0 0 0 - 4.5707 0.5833 5.4110 H 0 0 0 0 0 0 - 5.9800 1.8291 3.5971 C 0 0 0 0 0 0 - 6.2977 3.1093 3.0657 O 0 0 0 0 0 0 - 7.2437 3.2782 3.1752 H 0 0 0 0 0 0 - 6.4774 0.7363 2.6551 C 0 0 0 0 0 0 - 5.7729 0.8190 1.4010 O 0 0 0 0 0 0 - 7.9649 0.8278 2.3638 C 0 0 0 0 0 0 - 8.2546 1.7680 1.2584 N 0 3 0 0 0 0 - 9.1972 1.6214 0.9305 H 0 0 0 0 0 0 - 7.6071 1.6068 0.5016 H 0 0 0 0 0 0 - 8.1566 2.7160 1.5895 H 0 0 0 0 0 0 - -6.4163 -2.9297 2.5980 C 0 0 0 0 0 0 - -3.0042 -1.5200 2.2857 C 0 0 0 0 0 0 - -2.1503 -2.7366 2.6347 C 0 0 0 0 0 0 - -0.7667 -2.5528 2.1353 N 0 3 0 0 0 0 - -0.2881 -3.4415 2.1344 H 0 0 0 0 0 0 - -0.7941 -2.1850 1.1965 H 0 0 0 0 0 0 - -0.2755 -1.9066 2.7354 H 0 0 0 0 0 0 - -2.7477 -3.9925 2.0142 C 0 0 0 0 0 0 - -1.9899 -5.1256 2.4096 O 0 0 0 0 0 0 - -1.1812 -5.1732 1.8810 H 0 0 0 0 0 0 - -4.1978 -4.1461 2.4673 C 0 0 0 0 0 0 - -4.7841 -5.2782 1.8378 O 0 0 0 0 0 0 - -4.3486 -6.0826 2.1512 H 0 0 0 0 0 0 - -6.4872 -2.7384 4.0648 N 0 3 0 0 0 0 - -7.4524 -2.7584 4.3605 H 0 0 0 0 0 0 - -5.9789 -3.4785 4.5252 H 0 0 0 0 0 0 - -6.0795 -1.8485 4.3076 H 0 0 0 0 0 0 - -4.9824 -2.8883 2.0991 C 0 0 0 0 0 0 - -4.3577 -1.7261 2.6812 O 0 0 0 0 0 0 - -3.4637 2.2311 -1.4606 C 0 0 0 0 0 0 - -3.5772 3.6560 -1.8481 N 0 3 0 0 0 0 - -2.7593 3.9283 -2.3721 H 0 0 0 0 0 0 - -4.4002 3.7852 -2.4181 H 0 0 0 0 0 0 - -3.6503 4.2254 -1.0185 H 0 0 0 0 0 0 - -4.4988 1.8976 -0.3922 C 0 0 0 0 0 0 - -4.3922 0.4355 0.0178 C 0 0 0 0 0 0 - -5.4037 0.1824 1.0341 N 0 3 0 0 0 0 - -5.7407 1.0604 1.3992 H 0 0 0 0 0 0 - -6.1717 -0.3291 0.6248 H 0 0 0 0 0 0 - -4.9996 -0.3600 1.7824 H 0 0 0 0 0 0 - -2.9932 0.1506 0.5590 C 0 0 0 0 0 0 - -2.8917 -1.2411 0.9183 O 0 0 0 0 0 0 - -1.9246 0.4860 -0.4906 C 0 0 0 0 0 0 - -0.6168 0.3061 0.0857 O 0 0 0 0 0 0 - -2.0479 1.9295 -0.9718 C 0 0 0 0 0 0 - -1.1239 2.1583 -2.0275 O 0 0 0 0 0 0 - -1.0429 3.1090 -2.1855 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --172.80630573 - -> <CHROM.1> -178.43457850,-58.45335410,-80.54328609,-61.58400471,-58.63174457,-125.59958538 --68.35305533,-174.43387228,164.48767972,-84.79833045,-164.91885728,73.19098063 -179.20759023,-148.03132519,-164.21629861,-78.53516798,65.96079010,165.98186434 --15.70413669,-101.27746681,137.67752857,71.64007291,0.11910107,-0.26783233 -1.26160243,-0.21677503,0.22657673,2.48737216 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --15.5574 - -> <SCORE.INTER> --20.4514 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.05319 - -> <SCORE.INTER.REPUL> -1.42962 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --24.8186 - -> <SCORE.INTER.norm> --0.486938 - -> <SCORE.INTRA> -5.00094 - -> <SCORE.INTRA.DIHEDRAL> -13.4402 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --1.24074 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.0338184 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -2.33024 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.11907 - -> <SCORE.RESTR> -0.018129 - -> <SCORE.RESTR.CAVITY> -0.018129 - -> <SCORE.RESTR.norm> -0.000431643 - -> <SCORE.SYSTEM> --0.12511 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.378933 - -> <SCORE.SYSTEM.VDW> --0.314576 - -> <SCORE.SYSTEM.norm> --0.0029788 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.370415 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 4.4147 2.9055 -1.2640 O 0 0 0 0 0 0 - 3.7364 2.6250 -1.8931 H 0 0 0 0 0 0 - 4.0834 2.4228 0.0396 C 0 0 0 0 0 0 - 2.7387 2.9423 0.5461 C 0 0 0 0 0 0 - 1.7348 2.8006 -0.4546 O 0 0 0 0 0 0 - 2.1641 2.1722 1.7244 C 0 0 0 0 0 0 - 2.9492 2.5039 2.8720 O 0 0 0 0 0 0 - 0.7475 2.7145 1.6941 C 0 0 0 0 0 0 - 0.6857 4.0873 2.0951 O 0 0 0 0 0 0 - 1.2864 4.2335 2.8389 H 0 0 0 0 0 0 - 0.4781 2.5910 0.1898 C 0 0 0 0 0 0 - 4.1897 1.8658 2.9781 C 0 0 0 0 0 0 - 3.9692 0.3588 3.1664 C 0 0 0 0 0 0 - 3.0483 0.1164 4.3081 N 0 3 0 0 0 0 - 2.8858 -0.8746 4.4045 H 0 0 0 0 0 0 - 3.4626 0.4732 5.1566 H 0 0 0 0 0 0 - 2.1714 0.5866 4.1383 H 0 0 0 0 0 0 - 5.3047 -0.3688 3.3521 C 0 0 0 0 0 0 - 6.0189 -0.3774 2.1231 O 0 0 0 0 0 0 - 5.5264 -0.8900 1.4676 H 0 0 0 0 0 0 - 6.1542 0.3028 4.4354 C 0 0 0 0 0 0 - 5.5595 0.1193 5.7140 O 0 0 0 0 0 0 - 5.5905 -0.8176 5.9525 H 0 0 0 0 0 0 - 6.2882 1.7925 4.1325 C 0 0 0 0 0 0 - 4.9797 2.3882 4.0384 O 0 0 0 0 0 0 - 7.0732 2.5504 5.1886 C 0 0 0 0 0 0 - 6.3554 2.5986 6.4818 N 0 3 0 0 0 0 - 5.6438 3.3126 6.4450 H 0 0 0 0 0 0 - 5.9244 1.7041 6.6606 H 0 0 0 0 0 0 - 7.0086 2.8117 7.2206 H 0 0 0 0 0 0 - 2.4791 -1.7690 0.3691 C 0 0 0 0 0 0 - -1.2184 -1.5322 0.3731 C 0 0 0 0 0 0 - -1.6015 -2.9209 0.8786 C 0 0 0 0 0 0 - -2.9895 -2.9128 1.3991 N 0 3 0 0 0 0 - -3.5886 -2.4208 0.7526 H 0 0 0 0 0 0 - -3.3151 -3.8616 1.5034 H 0 0 0 0 0 0 - -3.0098 -2.4497 2.2958 H 0 0 0 0 0 0 - -0.6505 -3.3574 1.9851 C 0 0 0 0 0 0 - -0.9687 -4.6793 2.3924 O 0 0 0 0 0 0 - -0.9392 -5.2688 1.6261 H 0 0 0 0 0 0 - 0.7879 -3.2963 1.4763 C 0 0 0 0 0 0 - 1.6867 -3.6357 2.5244 O 0 0 0 0 0 0 - 1.5992 -2.9956 3.2438 H 0 0 0 0 0 0 - 2.7459 -0.3963 -0.1182 N 0 3 0 0 0 0 - 3.3708 -0.4359 -0.9102 H 0 0 0 0 0 0 - 1.8777 0.0364 -0.3958 H 0 0 0 0 0 0 - 3.1712 0.1450 0.6188 H 0 0 0 0 0 0 - 1.0911 -1.8857 0.9745 C 0 0 0 0 0 0 - 0.1438 -1.5078 -0.0451 O 0 0 0 0 0 0 - -3.4150 2.2399 -1.1564 C 0 0 0 0 0 0 - -3.9658 3.5210 -1.6552 N 0 3 0 0 0 0 - -3.6034 4.2817 -1.1005 H 0 0 0 0 0 0 - -3.6969 3.6501 -2.6195 H 0 0 0 0 0 0 - -4.9721 3.5040 -1.5863 H 0 0 0 0 0 0 - -4.0741 1.8696 0.1675 C 0 0 0 0 0 0 - -3.5156 0.5549 0.6937 C 0 0 0 0 0 0 - -4.1841 0.2586 1.9529 N 0 3 0 0 0 0 - -5.1518 0.0356 1.7756 H 0 0 0 0 0 0 - -3.7330 -0.5280 2.3965 H 0 0 0 0 0 0 - -4.1298 1.0628 2.5593 H 0 0 0 0 0 0 - -2.0068 0.6769 0.8936 C 0 0 0 0 0 0 - -1.4819 -0.5797 1.3647 O 0 0 0 0 0 0 - -1.3125 1.0593 -0.4209 C 0 0 0 0 0 0 - 0.0914 1.2681 -0.1757 O 0 0 0 0 0 0 - -1.8976 2.3407 -1.0093 C 0 0 0 0 0 0 - -1.3141 2.5880 -2.2817 O 0 0 0 0 0 0 - -1.6439 3.4276 -2.6306 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --58.83554536 - -> <CHROM.1> --60.02478193,47.42901295,-78.09490347,-65.28873342,-40.16057486,-142.55450139 -178.14832064,-64.20144516,66.79455524,-67.11825885,-79.37155621,179.60295440 --149.15244644,-141.49118033,45.31273856,56.22472868,-61.71780050,73.40809665 -68.83988822,82.95518128,-89.17494679,61.26343761,1.27925825,0.58116097,1.54206617 --0.04408467,-0.46591815,-0.35112684 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --14.9663 - -> <SCORE.INTER> --18.0635 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --4.44423 - -> <SCORE.INTER.REPUL> -0.319441 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --18.9504 - -> <SCORE.INTER.norm> --0.430084 - -> <SCORE.INTRA> -3.08699 - -> <SCORE.INTRA.DIHEDRAL> -2.31048 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.580869 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -3.9067 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.0734997 - -> <SCORE.RESTR> -0.0948674 - -> <SCORE.RESTR.CAVITY> -0.0948674 - -> <SCORE.RESTR.norm> -0.00225875 - -> <SCORE.SYSTEM> --0.084651 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.142543 - -> <SCORE.SYSTEM.VDW> --0.155923 - -> <SCORE.SYSTEM.norm> --0.0020155 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.356341 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -0.7005 1.3904 -0.5720 O 0 0 0 0 0 0 - -1.0558 1.2098 0.3086 H 0 0 0 0 0 0 - -0.3203 0.1610 -1.1933 C 0 0 0 0 0 0 - 0.7336 -0.6097 -0.3995 C 0 0 0 0 0 0 - 1.8636 0.2149 -0.1300 O 0 0 0 0 0 0 - 0.2880 -1.0500 0.9858 C 0 0 0 0 0 0 - -0.6477 -2.1166 0.8120 O 0 0 0 0 0 0 - 1.6406 -1.4239 1.5624 C 0 0 0 0 0 0 - 2.1755 -2.6080 0.9616 O 0 0 0 0 0 0 - 1.7122 -3.3831 1.3081 H 0 0 0 0 0 0 - 2.4391 -0.1954 1.1106 C 0 0 0 0 0 0 - -1.9683 -1.8480 1.1874 C 0 0 0 0 0 0 - -2.0754 -1.8781 2.7181 C 0 0 0 0 0 0 - -1.5303 -3.1578 3.2428 N 0 3 0 0 0 0 - -1.1596 -3.0106 4.1695 H 0 0 0 0 0 0 - -2.2667 -3.8471 3.2809 H 0 0 0 0 0 0 - -0.7947 -3.4847 2.6338 H 0 0 0 0 0 0 - -3.5225 -1.6524 3.1681 C 0 0 0 0 0 0 - -3.8939 -0.3024 2.9230 O 0 0 0 0 0 0 - -3.9752 -0.1583 1.9703 H 0 0 0 0 0 0 - -4.4832 -2.5914 2.4320 C 0 0 0 0 0 0 - -4.2723 -3.9360 2.8441 O 0 0 0 0 0 0 - -4.8849 -4.5175 2.3728 H 0 0 0 0 0 0 - -4.2680 -2.4684 0.9262 C 0 0 0 0 0 0 - -2.8933 -2.7584 0.6071 O 0 0 0 0 0 0 - -5.1451 -3.4076 0.1171 C 0 0 0 0 0 0 - -5.6021 -2.7860 -1.1457 N 0 3 0 0 0 0 - -4.8114 -2.6436 -1.7558 H 0 0 0 0 0 0 - -6.2693 -3.3934 -1.5972 H 0 0 0 0 0 0 - -6.0369 -1.8980 -0.9447 H 0 0 0 0 0 0 - 7.5145 -1.0197 5.3033 C 0 0 0 0 0 0 - 4.3121 0.2176 3.9101 C 0 0 0 0 0 0 - 3.4404 0.2528 5.1630 C 0 0 0 0 0 0 - 2.2718 1.1396 4.9503 N 0 3 0 0 0 0 - 1.8041 0.8809 4.0940 H 0 0 0 0 0 0 - 1.6323 1.0446 5.7245 H 0 0 0 0 0 0 - 2.5835 2.0977 4.8873 H 0 0 0 0 0 0 - 4.2484 0.7592 6.3503 C 0 0 0 0 0 0 - 3.4505 0.7138 7.5233 O 0 0 0 0 0 0 - 3.9609 1.0481 8.2738 H 0 0 0 0 0 0 - 5.4934 -0.1070 6.5280 C 0 0 0 0 0 0 - 6.2887 0.4013 7.5913 O 0 0 0 0 0 0 - 6.3540 1.3629 7.5137 H 0 0 0 0 0 0 - 8.4678 -0.5796 6.3476 N 0 3 0 0 0 0 - 9.1705 -1.2917 6.4834 H 0 0 0 0 0 0 - 8.9107 0.2794 6.0578 H 0 0 0 0 0 0 - 7.9718 -0.4274 7.2125 H 0 0 0 0 0 0 - 6.3035 -0.1059 5.2330 C 0 0 0 0 0 0 - 5.4851 -0.5598 4.1358 O 0 0 0 0 0 0 - 3.8681 3.5759 -0.1342 C 0 0 0 0 0 0 - 3.7693 3.8556 -1.5852 N 0 3 0 0 0 0 - 4.4806 4.5208 -1.8487 H 0 0 0 0 0 0 - 3.9015 2.9992 -2.1028 H 0 0 0 0 0 0 - 2.8587 4.2368 -1.7931 H 0 0 0 0 0 0 - 5.3090 3.2423 0.2352 C 0 0 0 0 0 0 - 5.4253 2.9500 1.7247 C 0 0 0 0 0 0 - 6.8192 2.6418 2.0111 N 0 3 0 0 0 0 - 7.3848 3.4615 1.8507 H 0 0 0 0 0 0 - 6.9092 2.3538 2.9744 H 0 0 0 0 0 0 - 7.1292 1.8958 1.4071 H 0 0 0 0 0 0 - 4.5211 1.7762 2.0937 C 0 0 0 0 0 0 - 4.6154 1.5243 3.5093 O 0 0 0 0 0 0 - 3.0616 2.0763 1.7248 C 0 0 0 0 0 0 - 2.2541 0.9130 1.9884 O 0 0 0 0 0 0 - 2.9218 2.4391 0.2485 C 0 0 0 0 0 0 - 1.5812 2.8284 -0.0195 O 0 0 0 0 0 0 - 1.4417 2.8692 -0.9756 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --176.02472492 - -> <CHROM.1> --59.17975238,-53.86295613,-112.96988538,-75.86857329,-75.44898115,-71.15504160 -150.82861894,70.24751133,179.95616369,143.47959020,66.97085896,-62.47964528 -169.84256974,-136.82582419,51.29466352,-179.16678808,-44.55556859,-49.72188856 -65.58526196,-155.03148870,-71.11410108,70.21354128,1.63655724,-0.10269155 -2.31795444,-3.01827054,0.45480303,2.08343198 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --14.8633 - -> <SCORE.INTER> --20.1151 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --4.77718 - -> <SCORE.INTER.REPUL> -1.05485 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --23.5469 - -> <SCORE.INTER.norm> --0.478931 - -> <SCORE.INTRA> -5.13744 - -> <SCORE.INTRA.DIHEDRAL> -5.10454 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.618063 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -4.68659 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.12232 - -> <SCORE.RESTR> -0.305338 - -> <SCORE.RESTR.CAVITY> -0.305338 - -> <SCORE.RESTR.norm> -0.00726996 - -> <SCORE.SYSTEM> --0.190983 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.210872 - -> <SCORE.SYSTEM.VDW> --0.296419 - -> <SCORE.SYSTEM.norm> --0.00454721 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.353888 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 5.3520 -0.4095 -0.1974 O 0 0 0 0 0 0 - 5.0364 -0.4740 -1.1088 H 0 0 0 0 0 0 - 4.2356 -0.4200 0.6947 C 0 0 0 0 0 0 - 3.2393 0.7054 0.4196 C 0 0 0 0 0 0 - 2.4670 0.4212 -0.7433 O 0 0 0 0 0 0 - 2.1844 0.8964 1.4976 C 0 0 0 0 0 0 - 2.8342 1.4800 2.6292 O 0 0 0 0 0 0 - 1.2241 1.7891 0.7342 C 0 0 0 0 0 0 - 1.7600 3.0986 0.5173 O 0 0 0 0 0 0 - 2.5908 3.0300 0.0266 H 0 0 0 0 0 0 - 1.1768 1.0121 -0.5867 C 0 0 0 0 0 0 - 3.8836 0.7425 3.1880 C 0 0 0 0 0 0 - 3.3151 -0.2539 4.2075 C 0 0 0 0 0 0 - 2.4628 0.4578 5.1961 N 0 3 0 0 0 0 - 2.3287 -0.1271 6.0072 H 0 0 0 0 0 0 - 2.9138 1.3174 5.4725 H 0 0 0 0 0 0 - 1.5675 0.6664 4.7795 H 0 0 0 0 0 0 - 4.4408 -1.0372 4.8906 C 0 0 0 0 0 0 - 5.0243 -1.9422 3.9627 O 0 0 0 0 0 0 - 5.7484 -2.4198 4.3900 H 0 0 0 0 0 0 - 5.5182 -0.0947 5.4360 C 0 0 0 0 0 0 - 5.0069 0.6616 6.5263 O 0 0 0 0 0 0 - 4.6061 0.0645 7.1732 H 0 0 0 0 0 0 - 5.9891 0.8425 4.3276 C 0 0 0 0 0 0 - 4.8647 1.5712 3.7978 O 0 0 0 0 0 0 - 7.0231 1.8515 4.7953 C 0 0 0 0 0 0 - 8.2720 1.1957 5.2426 N 0 3 0 0 0 0 - 8.7627 0.8257 4.4427 H 0 0 0 0 0 0 - 8.8566 1.8707 5.7123 H 0 0 0 0 0 0 - 8.0478 0.4444 5.8776 H 0 0 0 0 0 0 - -3.4239 -3.6077 4.1880 C 0 0 0 0 0 0 - -1.0088 -1.9247 1.9381 C 0 0 0 0 0 0 - -0.1161 -3.0961 1.5359 C 0 0 0 0 0 0 - 0.6296 -2.7711 0.2966 N 0 3 0 0 0 0 - 0.9874 -3.6211 -0.1138 H 0 0 0 0 0 0 - 0.0118 -2.3161 -0.3580 H 0 0 0 0 0 0 - 1.3979 -2.1549 0.5180 H 0 0 0 0 0 0 - -0.9590 -4.3432 1.3049 C 0 0 0 0 0 0 - -0.1115 -5.4423 1.0080 O 0 0 0 0 0 0 - -0.5703 -6.0520 0.4135 H 0 0 0 0 0 0 - -1.7857 -4.6397 2.5541 C 0 0 0 0 0 0 - -2.6271 -5.7621 2.3223 O 0 0 0 0 0 0 - -2.9345 -6.1146 3.1686 H 0 0 0 0 0 0 - -4.4556 -2.5581 4.3520 N 0 3 0 0 0 0 - -4.8120 -2.5812 5.2964 H 0 0 0 0 0 0 - -4.0473 -1.6539 4.1684 H 0 0 0 0 0 0 - -5.2101 -2.7246 3.7038 H 0 0 0 0 0 0 - -2.6377 -3.4206 2.9021 C 0 0 0 0 0 0 - -1.7973 -2.2616 3.0764 O 0 0 0 0 0 0 - -2.7163 2.1461 -1.0599 C 0 0 0 0 0 0 - -2.8089 3.6017 -1.3165 N 0 3 0 0 0 0 - -2.4585 3.8034 -2.2409 H 0 0 0 0 0 0 - -3.7728 3.8944 -1.2511 H 0 0 0 0 0 0 - -2.2594 4.0995 -0.6324 H 0 0 0 0 0 0 - -3.4261 1.8007 0.2443 C 0 0 0 0 0 0 - -3.3370 0.3067 0.5223 C 0 0 0 0 0 0 - -4.0320 0.0439 1.7745 N 0 3 0 0 0 0 - -3.6232 0.6010 2.5094 H 0 0 0 0 0 0 - -5.0078 0.2821 1.6744 H 0 0 0 0 0 0 - -3.9471 -0.9340 2.0069 H 0 0 0 0 0 0 - -1.8726 -0.1162 0.6131 C 0 0 0 0 0 0 - -1.7967 -1.5358 0.8481 O 0 0 0 0 0 0 - -1.1254 0.2272 -0.6831 C 0 0 0 0 0 0 - 0.2713 -0.0878 -0.5262 O 0 0 0 0 0 0 - -1.2526 1.7096 -1.0251 C 0 0 0 0 0 0 - -0.6544 1.9574 -2.2906 O 0 0 0 0 0 0 - -0.5749 2.9113 -2.4290 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --59.76589421 - -> <CHROM.1> --57.68337971,74.98452531,-59.49517792,-86.38636555,58.50483354,-165.93868834 --162.64489981,178.63275214,51.61893654,63.63621925,71.24939602,-167.50663039 --167.17327182,-134.78531495,-162.82076561,-148.84799220,162.48917788,-171.75404961 --57.11029322,-127.62411917,-116.00467220,69.06557965,0.95115049,-0.41311868 -1.89690753,-0.02952069,-0.41681882,-0.66885998 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --14.6037 - -> <SCORE.INTER> --33.83 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.8116 - -> <SCORE.INTER.REPUL> -0.630624 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --31.6237 - -> <SCORE.INTER.norm> --0.805476 - -> <SCORE.INTRA> -19.3234 - -> <SCORE.INTRA.DIHEDRAL> -12.1286 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -1.51466 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -8.10921 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.46008 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.097033 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.136367 - -> <SCORE.SYSTEM.VDW> --0.165216 - -> <SCORE.SYSTEM.norm> --0.00231031 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.347706 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -4.9646 0.8002 0.5845 O 0 0 0 0 0 0 - -5.5927 1.3556 1.0656 H 0 0 0 0 0 0 - -4.7510 -0.4134 1.3082 C 0 0 0 0 0 0 - -3.8041 -1.3770 0.5942 C 0 0 0 0 0 0 - -2.5905 -0.7203 0.2398 O 0 0 0 0 0 0 - -3.3300 -2.5460 1.4429 C 0 0 0 0 0 0 - -4.4381 -3.4357 1.5971 O 0 0 0 0 0 0 - -2.1910 -3.0298 0.5651 C 0 0 0 0 0 0 - -2.6601 -3.6300 -0.6468 O 0 0 0 0 0 0 - -3.4435 -4.1656 -0.4595 H 0 0 0 0 0 0 - -1.5322 -1.6783 0.2647 C 0 0 0 0 0 0 - -4.3481 -4.3601 2.6434 C 0 0 0 0 0 0 - -5.6249 -5.2109 2.6783 C 0 0 0 0 0 0 - -6.8227 -4.3317 2.7297 N 0 3 0 0 0 0 - -6.7367 -3.6054 2.0348 H 0 0 0 0 0 0 - -7.6503 -4.8788 2.5435 H 0 0 0 0 0 0 - -6.8944 -3.9145 3.6460 H 0 0 0 0 0 0 - -5.5933 -6.1937 3.8532 C 0 0 0 0 0 0 - -4.6298 -7.2081 3.6016 O 0 0 0 0 0 0 - -3.7411 -6.8396 3.6978 H 0 0 0 0 0 0 - -5.2550 -5.4775 5.1643 C 0 0 0 0 0 0 - -6.3230 -4.6212 5.5492 O 0 0 0 0 0 0 - -7.0735 -5.1547 5.8452 H 0 0 0 0 0 0 - -3.9741 -4.6664 4.9903 C 0 0 0 0 0 0 - -4.1332 -3.7354 3.9023 O 0 0 0 0 0 0 - -3.5916 -3.8774 6.2301 C 0 0 0 0 0 0 - -3.0080 -4.7439 7.2782 N 0 3 0 0 0 0 - -2.1627 -5.1702 6.9298 H 0 0 0 0 0 0 - -2.7927 -4.1883 8.0924 H 0 0 0 0 0 0 - -3.6705 -5.4631 7.5265 H 0 0 0 0 0 0 - 0.9716 3.8348 1.4873 C 0 0 0 0 0 0 - -0.2408 1.0566 -0.6431 C 0 0 0 0 0 0 - -0.3576 1.7533 -1.9966 C 0 0 0 0 0 0 - -0.3787 0.7517 -3.0893 N 0 3 0 0 0 0 - 0.4385 0.1630 -3.0222 H 0 0 0 0 0 0 - -1.2089 0.1845 -3.0095 H 0 0 0 0 0 0 - -0.3797 1.2259 -3.9804 H 0 0 0 0 0 0 - 0.8174 2.6998 -2.2028 C 0 0 0 0 0 0 - 0.6570 3.3980 -3.4280 O 0 0 0 0 0 0 - 1.3696 4.0446 -3.5265 H 0 0 0 0 0 0 - 0.8879 3.6877 -1.0404 C 0 0 0 0 0 0 - 2.0231 4.5305 -1.1899 O 0 0 0 0 0 0 - 2.0550 5.1611 -0.4575 H 0 0 0 0 0 0 - 1.8855 3.3500 2.5469 N 0 3 0 0 0 0 - 2.8220 3.2781 2.1765 H 0 0 0 0 0 0 - 1.8782 3.9987 3.3197 H 0 0 0 0 0 0 - 1.5795 2.4434 2.8655 H 0 0 0 0 0 0 - 0.9869 2.9190 0.2758 C 0 0 0 0 0 0 - -0.1282 2.0139 0.4066 O 0 0 0 0 0 0 - 2.8642 -2.0341 2.3546 C 0 0 0 0 0 0 - 3.4357 -2.4006 3.6708 N 0 3 0 0 0 0 - 3.3754 -1.6107 4.2955 H 0 0 0 0 0 0 - 2.9184 -3.1760 4.0582 H 0 0 0 0 0 0 - 4.4023 -2.6655 3.5558 H 0 0 0 0 0 0 - 3.4785 -0.7274 1.8654 C 0 0 0 0 0 0 - 2.8982 -0.3368 0.5134 C 0 0 0 0 0 0 - 3.5242 0.9124 0.1035 N 0 3 0 0 0 0 - 3.1643 1.1892 -0.7973 H 0 0 0 0 0 0 - 3.3196 1.6303 0.7830 H 0 0 0 0 0 0 - 4.5227 0.7832 0.0415 H 0 0 0 0 0 0 - 1.3842 -0.1755 0.6273 C 0 0 0 0 0 0 - 0.8396 0.1664 -0.6623 O 0 0 0 0 0 0 - 0.7345 -1.4730 1.1279 C 0 0 0 0 0 0 - -0.6758 -1.2556 1.3236 O 0 0 0 0 0 0 - 1.3432 -1.9276 2.4521 C 0 0 0 0 0 0 - 0.8024 -3.1914 2.8137 O 0 0 0 0 0 0 - 1.0412 -3.8482 2.1452 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -62.22293080 - -> <CHROM.1> -178.02902442,52.12006791,-161.91973035,178.96401666,-39.93128072,-145.05946686 -47.34076986,72.88081443,71.31679192,75.86476732,61.68206999,-142.38933914 -57.80437175,157.55634845,-55.38397038,175.90090701,179.23124309,50.60594256 -179.34657978,-144.17092054,97.88122228,-59.69108914,-1.33502724,-1.25041063 -1.48464693,2.24575576,0.27137317,2.34751897 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --14.3966 - -> <SCORE.INTER> --22.6765 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.82633 - -> <SCORE.INTER.REPUL> -1.06834 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --22.6087 - -> <SCORE.INTER.norm> --0.539917 - -> <SCORE.INTRA> -7.51929 - -> <SCORE.INTRA.DIHEDRAL> -4.74836 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -1.19899 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -1.06853 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.179031 - -> <SCORE.RESTR> -0.66976 - -> <SCORE.RESTR.CAVITY> -0.66976 - -> <SCORE.RESTR.norm> -0.0159467 - -> <SCORE.SYSTEM> -0.0909114 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.159543 - -> <SCORE.SYSTEM.POLAR> --0.00210051 - -> <SCORE.SYSTEM.VDW> -0.0182816 - -> <SCORE.SYSTEM.norm> -0.00216456 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.342775 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -5.6376 0.5269 3.1405 O 0 0 0 0 0 0 - -5.7350 1.3388 3.6559 H 0 0 0 0 0 0 - -4.5759 0.6862 2.1974 C 0 0 0 0 0 0 - -4.2461 -0.6019 1.4445 C 0 0 0 0 0 0 - -3.0211 -0.4677 0.7296 O 0 0 0 0 0 0 - -3.9979 -1.8103 2.3330 C 0 0 0 0 0 0 - -5.2616 -2.2116 2.8670 O 0 0 0 0 0 0 - -3.3730 -2.7356 1.3057 C 0 0 0 0 0 0 - -4.3245 -3.1888 0.3370 O 0 0 0 0 0 0 - -5.0322 -3.6747 0.7827 H 0 0 0 0 0 0 - -2.3929 -1.7480 0.6616 C 0 0 0 0 0 0 - -5.2621 -3.3711 3.6499 C 0 0 0 0 0 0 - -6.6872 -3.6433 4.1502 C 0 0 0 0 0 0 - -7.2287 -2.4368 4.8296 N 0 3 0 0 0 0 - -6.6328 -2.1924 5.6062 H 0 0 0 0 0 0 - -7.2613 -1.6683 4.1760 H 0 0 0 0 0 0 - -8.1598 -2.6308 5.1675 H 0 0 0 0 0 0 - -6.7184 -4.8708 5.0665 C 0 0 0 0 0 0 - -6.4999 -6.0464 4.2978 O 0 0 0 0 0 0 - -5.6064 -6.0287 3.9287 H 0 0 0 0 0 0 - -5.6541 -4.7690 6.1635 C 0 0 0 0 0 0 - -5.9858 -3.7326 7.0789 O 0 0 0 0 0 0 - -5.4622 -2.9446 6.8774 H 0 0 0 0 0 0 - -4.2924 -4.4910 5.5333 C 0 0 0 0 0 0 - -4.3592 -3.2869 4.7448 O 0 0 0 0 0 0 - -3.1826 -4.3207 6.5557 C 0 0 0 0 0 0 - -2.9117 -5.5759 7.2912 N 0 3 0 0 0 0 - -2.1172 -6.0419 6.8799 H 0 0 0 0 0 0 - -2.7129 -5.3632 8.2573 H 0 0 0 0 0 0 - -3.7200 -6.1773 7.2380 H 0 0 0 0 0 0 - 3.3637 2.8785 0.5148 C 0 0 0 0 0 0 - 0.2759 0.8600 0.1711 C 0 0 0 0 0 0 - -0.4374 1.6032 -0.9558 C 0 0 0 0 0 0 - -1.4608 0.7304 -1.5790 N 0 3 0 0 0 0 - -1.0191 -0.1035 -1.9373 H 0 0 0 0 0 0 - -2.1506 0.4753 -0.8888 H 0 0 0 0 0 0 - -1.9094 1.2254 -2.3359 H 0 0 0 0 0 0 - 0.5665 2.0388 -2.0149 C 0 0 0 0 0 0 - -0.0963 2.7948 -3.0167 O 0 0 0 0 0 0 - -0.7070 2.2225 -3.5016 H 0 0 0 0 0 0 - 1.6644 2.8773 -1.3641 C 0 0 0 0 0 0 - 2.6427 3.2300 -2.3337 O 0 0 0 0 0 0 - 2.2246 3.7353 -3.0442 H 0 0 0 0 0 0 - 4.5628 3.1286 -0.3173 N 0 3 0 0 0 0 - 5.1628 3.7938 0.1483 H 0 0 0 0 0 0 - 5.0630 2.2631 -0.4548 H 0 0 0 0 0 0 - 4.2798 3.4994 -1.2115 H 0 0 0 0 0 0 - 2.3186 2.0759 -0.2403 C 0 0 0 0 0 0 - 1.3229 1.6587 0.7159 O 0 0 0 0 0 0 - 1.6375 -4.0958 1.5406 C 0 0 0 0 0 0 - 2.0177 -5.0895 2.5708 N 0 3 0 0 0 0 - 1.2388 -5.7059 2.7473 H 0 0 0 0 0 0 - 2.8058 -5.6287 2.2437 H 0 0 0 0 0 0 - 2.2682 -4.6113 3.4231 H 0 0 0 0 0 0 - 2.7625 -3.0844 1.3519 C 0 0 0 0 0 0 - 2.3844 -2.0546 0.2965 C 0 0 0 0 0 0 - 3.4959 -1.1236 0.1635 N 0 3 0 0 0 0 - 3.4359 -0.6530 -0.7268 H 0 0 0 0 0 0 - 3.4557 -0.4427 0.9077 H 0 0 0 0 0 0 - 4.3666 -1.6300 0.2182 H 0 0 0 0 0 0 - 1.1108 -1.3255 0.7180 C 0 0 0 0 0 0 - 0.7441 -0.3728 -0.2990 O 0 0 0 0 0 0 - -0.0413 -2.3182 0.9265 C 0 0 0 0 0 0 - -1.1948 -1.6128 1.4229 O 0 0 0 0 0 0 - 0.3324 -3.4044 1.9320 C 0 0 0 0 0 0 - -0.7112 -4.3670 2.0004 O 0 0 0 0 0 0 - -0.4889 -5.0382 2.6602 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --59.38941598 - -> <CHROM.1> -173.56308615,-168.05378097,175.98811934,179.36209123,-60.26970851,-143.16965561 --59.09049634,65.10881577,-100.77161497,66.22516069,98.19840269,-69.85266864 -170.15241156,-163.92144542,-58.65646439,-66.88560769,59.46303323,175.11206980 -159.39757533,-139.66938769,123.97670769,59.81478959,-1.63388083,-1.49572422 -1.83079829,2.33918856,-0.20248379,2.51957843 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --14.2687 - -> <SCORE.INTER> --20.8734 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --3.56684 - -> <SCORE.INTER.REPUL> -0.63672 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --26.3297 - -> <SCORE.INTER.norm> --0.496985 - -> <SCORE.INTRA> -5.95575 - -> <SCORE.INTRA.DIHEDRAL> -7.98118 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.100597 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.0239083 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -2.18765 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.141803 - -> <SCORE.RESTR> -0.741489 - -> <SCORE.RESTR.CAVITY> -0.741489 - -> <SCORE.RESTR.norm> -0.0176545 - -> <SCORE.SYSTEM> --0.0925715 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.137877 - -> <SCORE.SYSTEM.VDW> --0.16151 - -> <SCORE.SYSTEM.norm> --0.00220408 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.339731 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 1.8715 3.1913 -3.2365 O 0 0 0 0 0 0 - 2.3327 3.2431 -4.0845 H 0 0 0 0 0 0 - 2.7983 2.8249 -2.2123 C 0 0 0 0 0 0 - 2.1604 2.7541 -0.8256 C 0 0 0 0 0 0 - 1.0888 1.8155 -0.8116 O 0 0 0 0 0 0 - 3.0816 2.2442 0.2712 C 0 0 0 0 0 0 - 4.0311 3.2776 0.5428 O 0 0 0 0 0 0 - 2.0451 1.9780 1.3467 C 0 0 0 0 0 0 - 1.4906 3.1878 1.8740 O 0 0 0 0 0 0 - 0.9327 2.9814 2.6367 H 0 0 0 0 0 0 - 1.0015 1.2460 0.4948 C 0 0 0 0 0 0 - 4.9878 2.9960 1.5240 C 0 0 0 0 0 0 - 5.9597 4.1784 1.6372 C 0 0 0 0 0 0 - 6.5214 4.5072 0.3005 N 0 3 0 0 0 0 - 7.4607 4.1454 0.2322 H 0 0 0 0 0 0 - 5.9476 4.0903 -0.4177 H 0 0 0 0 0 0 - 6.5367 5.5091 0.1795 H 0 0 0 0 0 0 - 7.0635 3.8813 2.6575 C 0 0 0 0 0 0 - 6.5158 3.8879 3.9692 O 0 0 0 0 0 0 - 5.8034 3.2365 4.0243 H 0 0 0 0 0 0 - 7.7207 2.5255 2.3819 C 0 0 0 0 0 0 - 8.4681 2.5754 1.1731 O 0 0 0 0 0 0 - 7.8741 2.4443 0.4211 H 0 0 0 0 0 0 - 6.6475 1.4448 2.2862 C 0 0 0 0 0 0 - 5.6981 1.7932 1.2599 O 0 0 0 0 0 0 - 7.2075 0.0715 1.9599 C 0 0 0 0 0 0 - 7.5262 -0.0676 0.5215 N 0 3 0 0 0 0 - 7.5353 -1.0450 0.2720 H 0 0 0 0 0 0 - 6.8271 0.4120 -0.0256 H 0 0 0 0 0 0 - 8.4327 0.3355 0.3380 H 0 0 0 0 0 0 - -5.2318 -2.3660 1.9664 C 0 0 0 0 0 0 - -2.3166 -1.3258 -0.0701 C 0 0 0 0 0 0 - -2.8757 -0.0926 -0.7755 C 0 0 0 0 0 0 - -1.7696 0.7548 -1.2814 N 0 3 0 0 0 0 - -2.0988 1.7013 -1.4022 H 0 0 0 0 0 0 - -1.0090 0.7455 -0.6191 H 0 0 0 0 0 0 - -1.4481 0.3945 -2.1678 H 0 0 0 0 0 0 - -3.7332 0.7187 0.1866 C 0 0 0 0 0 0 - -4.3093 1.8187 -0.5009 O 0 0 0 0 0 0 - -3.6784 2.5516 -0.5228 H 0 0 0 0 0 0 - -4.8302 -0.1706 0.7676 C 0 0 0 0 0 0 - -5.5926 0.5608 1.7191 O 0 0 0 0 0 0 - -6.2970 -0.0019 2.0687 H 0 0 0 0 0 0 - -6.1944 -2.7581 0.9117 N 0 3 0 0 0 0 - -6.6420 -1.9326 0.5408 H 0 0 0 0 0 0 - -5.7046 -3.2370 0.1708 H 0 0 0 0 0 0 - -6.8922 -3.3710 1.3048 H 0 0 0 0 0 0 - -4.1967 -1.3868 1.4405 C 0 0 0 0 0 0 - -3.3695 -2.0998 0.4987 O 0 0 0 0 0 0 - 1.8618 -2.9693 2.7408 C 0 0 0 0 0 0 - 3.0132 -3.8810 2.9317 N 0 3 0 0 0 0 - 2.7028 -4.8372 2.8477 H 0 0 0 0 0 0 - 3.7126 -3.6916 2.2289 H 0 0 0 0 0 0 - 3.4095 -3.7352 3.8479 H 0 0 0 0 0 0 - 0.6244 -3.7681 2.3475 C 0 0 0 0 0 0 - -0.5675 -2.8430 2.1456 C 0 0 0 0 0 0 - -1.7116 -3.6639 1.7750 N 0 3 0 0 0 0 - -1.4847 -4.2067 0.9555 H 0 0 0 0 0 0 - -1.9415 -4.2847 2.5370 H 0 0 0 0 0 0 - -2.5016 -3.0690 1.5762 H 0 0 0 0 0 0 - -0.2520 -1.8237 1.0533 C 0 0 0 0 0 0 - -1.3739 -0.9346 0.8881 O 0 0 0 0 0 0 - 0.9970 -1.0078 1.4144 C 0 0 0 0 0 0 - 1.3269 -0.1312 0.3201 O 0 0 0 0 0 0 - 2.1954 -1.9129 1.6887 C 0 0 0 0 0 0 - 3.2908 -1.1264 2.1382 O 0 0 0 0 0 0 - 4.0727 -1.6873 2.2356 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -65.12838277 - -> <CHROM.1> -178.51373684,58.46577707,-179.32285866,177.27946224,-172.02634514,-165.14173282 --102.65086267,57.72267708,-82.23776460,-78.41338171,-157.52720780,53.32118044 --57.23521494,-144.44827725,-157.42853292,-84.20377441,178.77448298,-5.51192769 --56.33932000,-91.38224128,104.36877805,62.88686363,1.40221095,0.48427819 -0.96194083,0.30232888,-0.21319276,-0.44247744 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --14.2563 - -> <SCORE.INTER> --25.6817 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --4.69276 - -> <SCORE.INTER.REPUL> -0.124746 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --24.7501 - -> <SCORE.INTER.norm> --0.61147 - -> <SCORE.INTRA> -11.1221 - -> <SCORE.INTRA.DIHEDRAL> -9.11822 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.325889 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -5.45495 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.264811 - -> <SCORE.RESTR> -0.121183 - -> <SCORE.RESTR.CAVITY> -0.121183 - -> <SCORE.RESTR.norm> -0.00288531 - -> <SCORE.SYSTEM> -0.18214 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.260238 - -> <SCORE.SYSTEM.VDW> -0.0520209 - -> <SCORE.SYSTEM.norm> -0.00433666 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.339436 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 3.2903 -2.0436 -1.3844 O 0 0 0 0 0 0 - 3.0900 -1.8364 -2.3071 H 0 0 0 0 0 0 - 2.0715 -2.1604 -0.6474 C 0 0 0 0 0 0 - 2.2953 -2.3944 0.8459 C 0 0 0 0 0 0 - 3.3697 -1.5914 1.3259 O 0 0 0 0 0 0 - 1.1319 -1.9829 1.7339 C 0 0 0 0 0 0 - 0.0887 -2.9404 1.5380 O 0 0 0 0 0 0 - 1.8361 -2.0151 3.0774 C 0 0 0 0 0 0 - 2.1516 -3.3489 3.4903 O 0 0 0 0 0 0 - 2.7768 -3.3190 4.2278 H 0 0 0 0 0 0 - 3.1164 -1.2645 2.6925 C 0 0 0 0 0 0 - -1.2173 -2.4389 1.5294 C 0 0 0 0 0 0 - -1.7253 -2.3251 2.9731 C 0 0 0 0 0 0 - -1.5660 -3.6265 3.6741 N 0 3 0 0 0 0 - -0.6397 -3.6840 4.0699 H 0 0 0 0 0 0 - -2.2515 -3.6980 4.4115 H 0 0 0 0 0 0 - -1.6989 -4.3808 3.0169 H 0 0 0 0 0 0 - -3.1782 -1.8400 3.0034 C 0 0 0 0 0 0 - -3.2337 -0.4735 2.6159 O 0 0 0 0 0 0 - -4.1471 -0.1605 2.6680 H 0 0 0 0 0 0 - -4.0596 -2.6752 2.0695 C 0 0 0 0 0 0 - -4.1993 -3.9974 2.5737 O 0 0 0 0 0 0 - -4.6644 -3.9719 3.4214 H 0 0 0 0 0 0 - -3.4395 -2.7122 0.6756 C 0 0 0 0 0 0 - -2.1006 -3.2386 0.7539 O 0 0 0 0 0 0 - -4.2223 -3.5667 -0.3058 C 0 0 0 0 0 0 - -5.1345 -2.7538 -1.1406 N 0 3 0 0 0 0 - -4.6018 -2.2697 -1.8474 H 0 0 0 0 0 0 - -5.8110 -3.3566 -1.5844 H 0 0 0 0 0 0 - -5.6122 -2.0816 -0.5593 H 0 0 0 0 0 0 - 3.6971 2.4927 0.8042 C 0 0 0 0 0 0 - 1.7879 3.2023 3.8992 C 0 0 0 0 0 0 - 0.6114 4.0005 3.3425 C 0 0 0 0 0 0 - -0.5127 3.9992 4.3088 N 0 3 0 0 0 0 - -0.1516 3.8908 5.2452 H 0 0 0 0 0 0 - -1.0152 4.8711 4.2413 H 0 0 0 0 0 0 - -1.1367 3.2343 4.0980 H 0 0 0 0 0 0 - 0.1443 3.3968 2.0247 C 0 0 0 0 0 0 - -0.8971 4.1920 1.4794 O 0 0 0 0 0 0 - -0.5520 5.0680 1.2580 H 0 0 0 0 0 0 - 1.3178 3.3275 1.0500 C 0 0 0 0 0 0 - 0.9066 2.7015 -0.1585 O 0 0 0 0 0 0 - 1.6447 2.6906 -0.7831 H 0 0 0 0 0 0 - 3.8687 1.1696 0.1616 N 0 3 0 0 0 0 - 3.2482 1.0977 -0.6316 H 0 0 0 0 0 0 - 4.8236 1.0677 -0.1478 H 0 0 0 0 0 0 - 3.6508 0.4427 0.8259 H 0 0 0 0 0 0 - 2.4576 2.5301 1.6811 C 0 0 0 0 0 0 - 2.8388 3.1213 2.9400 O 0 0 0 0 0 0 - 5.1396 0.6410 5.7188 C 0 0 0 0 0 0 - 6.1927 -0.2205 6.3037 N 0 3 0 0 0 0 - 6.9990 -0.2251 5.6973 H 0 0 0 0 0 0 - 6.4557 0.1377 7.2100 H 0 0 0 0 0 0 - 5.8412 -1.1609 6.4032 H 0 0 0 0 0 0 - 4.0147 0.8462 6.7270 C 0 0 0 0 0 0 - 2.9231 1.7288 6.1381 C 0 0 0 0 0 0 - 1.8846 1.8863 7.1465 N 0 3 0 0 0 0 - 1.7206 1.0011 7.6016 H 0 0 0 0 0 0 - 2.1803 2.5671 7.8307 H 0 0 0 0 0 0 - 1.0335 2.2007 6.7058 H 0 0 0 0 0 0 - 2.3612 1.0826 4.8740 C 0 0 0 0 0 0 - 1.3488 1.9372 4.3074 O 0 0 0 0 0 0 - 3.4721 0.8526 3.8400 C 0 0 0 0 0 0 - 2.9301 0.1492 2.7060 O 0 0 0 0 0 0 - 4.6150 0.0250 4.4228 C 0 0 0 0 0 0 - 5.6719 -0.0573 3.4759 O 0 0 0 0 0 0 - 5.3595 -0.5128 2.6820 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -50.71303522 - -> <CHROM.1> --176.10267190,40.56958315,-142.16474052,-84.38962611,166.41169515,-142.15305495 -86.53775214,-177.87219286,63.98122081,97.02551199,75.84466405,-105.73108938 -78.91802694,-179.13941482,27.35877921,64.50455819,177.89755902,-170.51374251 --41.82359938,61.98533831,-96.98741690,175.38495253,0.98381495,-0.16780252 -2.55752298,-2.52536328,-0.31027572,0.20136972 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --13.8341 - -> <SCORE.INTER> --28.0425 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.55133 - -> <SCORE.INTER.REPUL> -1.08538 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --25.5949 - -> <SCORE.INTER.norm> --0.66768 - -> <SCORE.INTRA> -14.046 - -> <SCORE.INTRA.DIHEDRAL> -11.8898 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.318711 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.183573 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -8.26684 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.334429 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.162431 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.537625 - -> <SCORE.SYSTEM.POLAR> --0.0372732 - -> <SCORE.SYSTEM.VDW> -0.0203479 - -> <SCORE.SYSTEM.norm> -0.00386741 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.329383 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -4.6920 -1.0630 1.0944 O 0 0 0 0 0 0 - -4.9543 -1.3558 0.2113 H 0 0 0 0 0 0 - -4.1183 -2.1597 1.8087 C 0 0 0 0 0 0 - -2.7737 -2.6077 1.2378 C 0 0 0 0 0 0 - -2.2375 -1.6120 0.3714 O 0 0 0 0 0 0 - -1.6755 -2.7940 2.2726 C 0 0 0 0 0 0 - -1.9826 -3.9799 3.0091 O 0 0 0 0 0 0 - -0.4809 -2.8670 1.3401 C 0 0 0 0 0 0 - -0.4656 -4.0769 0.5753 O 0 0 0 0 0 0 - 0.3762 -4.1505 0.1046 H 0 0 0 0 0 0 - -0.8126 -1.6744 0.4355 C 0 0 0 0 0 0 - -3.2698 -4.0548 3.5521 C 0 0 0 0 0 0 - -3.2499 -3.4939 4.9805 C 0 0 0 0 0 0 - -2.1990 -4.1751 5.7817 N 0 3 0 0 0 0 - -2.2436 -3.8540 6.7371 H 0 0 0 0 0 0 - -2.3490 -5.1729 5.7550 H 0 0 0 0 0 0 - -1.2910 -3.9609 5.3964 H 0 0 0 0 0 0 - -4.6299 -3.6182 5.6344 C 0 0 0 0 0 0 - -5.5315 -2.7039 5.0248 O 0 0 0 0 0 0 - -5.6378 -2.9303 4.0907 H 0 0 0 0 0 0 - -5.1768 -5.0431 5.5046 C 0 0 0 0 0 0 - -4.4123 -5.9401 6.3002 O 0 0 0 0 0 0 - -4.4043 -5.6315 7.2169 H 0 0 0 0 0 0 - -5.1341 -5.4781 4.0425 C 0 0 0 0 0 0 - -3.7850 -5.3798 3.5462 O 0 0 0 0 0 0 - -5.6098 -6.9041 3.8275 C 0 0 0 0 0 0 - -6.9852 -7.1097 4.3332 N 0 3 0 0 0 0 - -7.2565 -8.0705 4.1886 H 0 0 0 0 0 0 - -7.0162 -6.8970 5.3190 H 0 0 0 0 0 0 - -7.6196 -6.5020 3.8372 H 0 0 0 0 0 0 - 4.5886 2.5915 -3.0271 C 0 0 0 0 0 0 - 2.5015 -0.1133 -1.5934 C 0 0 0 0 0 0 - 3.5466 -0.9114 -0.8177 C 0 0 0 0 0 0 - 2.8892 -1.7620 0.2029 N 0 3 0 0 0 0 - 2.1581 -2.3055 -0.2319 H 0 0 0 0 0 0 - 3.5705 -2.3824 0.6131 H 0 0 0 0 0 0 - 2.4909 -1.1769 0.9226 H 0 0 0 0 0 0 - 4.5258 0.0326 -0.1328 C 0 0 0 0 0 0 - 5.5361 -0.7209 0.5198 O 0 0 0 0 0 0 - 5.1281 -1.3253 1.1553 H 0 0 0 0 0 0 - 5.1511 0.9616 -1.1710 C 0 0 0 0 0 0 - 6.0145 1.8919 -0.5302 O 0 0 0 0 0 0 - 6.7473 1.4176 -0.1141 H 0 0 0 0 0 0 - 5.4308 3.6863 -2.4931 N 0 3 0 0 0 0 - 6.0702 3.3144 -1.8059 H 0 0 0 0 0 0 - 5.9537 4.1062 -3.2469 H 0 0 0 0 0 0 - 4.8425 4.3832 -2.0625 H 0 0 0 0 0 0 - 4.0470 1.7111 -1.9142 C 0 0 0 0 0 0 - 3.1293 0.7746 -2.5146 O 0 0 0 0 0 0 - -2.3029 2.0203 -1.1264 C 0 0 0 0 0 0 - -3.7346 2.0858 -1.4996 N 0 3 0 0 0 0 - -3.8262 2.5152 -2.4079 H 0 0 0 0 0 0 - -4.1179 1.1525 -1.5286 H 0 0 0 0 0 0 - -4.2355 2.6337 -0.8164 H 0 0 0 0 0 0 - -1.4458 1.8538 -2.3761 C 0 0 0 0 0 0 - 0.0294 1.7826 -2.0073 C 0 0 0 0 0 0 - 0.7900 1.6259 -3.2390 N 0 3 0 0 0 0 - 0.5469 0.7493 -3.6752 H 0 0 0 0 0 0 - 0.5739 2.3860 -3.8671 H 0 0 0 0 0 0 - 1.7764 1.6344 -3.0280 H 0 0 0 0 0 0 - 0.2709 0.6059 -1.0647 C 0 0 0 0 0 0 - 1.6637 0.5625 -0.6982 O 0 0 0 0 0 0 - -0.5863 0.7380 0.2018 C 0 0 0 0 0 0 - -0.4142 -0.4357 1.0188 O 0 0 0 0 0 0 - -2.0678 0.8787 -0.1386 C 0 0 0 0 0 0 - -2.8068 1.1223 1.0510 O 0 0 0 0 0 0 - -3.0874 0.2802 1.4350 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --59.93338271 - -> <CHROM.1> -68.22203066,15.92958878,-52.17560629,-91.87849057,-170.92891554,-70.09207636 --175.41869817,62.76403498,55.88303978,57.25218263,-178.90224184,-64.90066198 -46.04526671,-141.12716619,51.65957039,-57.67855320,63.61894657,-31.61545859 --63.54787265,-85.18483585,-61.57371650,147.73244592,-0.77456858,-1.34001505 -1.00144544,2.32568645,-0.05593289,2.42606214 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --13.7122 - -> <SCORE.INTER> --21.4231 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --4.84594 - -> <SCORE.INTER.REPUL> -0.691166 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --22.8027 - -> <SCORE.INTER.norm> --0.510074 - -> <SCORE.INTRA> -6.73115 - -> <SCORE.INTRA.DIHEDRAL> -2.82327 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.928674 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.0332631 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -8.3107 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.160266 - -> <SCORE.RESTR> -1.07857 - -> <SCORE.RESTR.CAVITY> -1.07857 - -> <SCORE.RESTR.norm> -0.0256802 - -> <SCORE.SYSTEM> --0.098778 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.136128 - -> <SCORE.SYSTEM.VDW> --0.166842 - -> <SCORE.SYSTEM.norm> --0.00235186 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.32648 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -0.9117 -0.2277 -1.8407 O 0 0 0 0 0 0 - -1.2678 0.4068 -2.4772 H 0 0 0 0 0 0 - 0.4082 0.1680 -1.4619 C 0 0 0 0 0 0 - 1.1080 -0.8578 -0.5715 C 0 0 0 0 0 0 - 2.4677 -0.4922 -0.3547 O 0 0 0 0 0 0 - 0.5483 -0.9611 0.8383 C 0 0 0 0 0 0 - -0.7203 -1.6131 0.7449 O 0 0 0 0 0 0 - 1.6706 -1.7538 1.4816 C 0 0 0 0 0 0 - 1.7164 -3.1050 1.0113 O 0 0 0 0 0 0 - 0.8525 -3.5206 1.1394 H 0 0 0 0 0 0 - 2.8643 -0.9629 0.9335 C 0 0 0 0 0 0 - -1.8333 -0.8591 1.1322 C 0 0 0 0 0 0 - -3.0764 -1.7590 1.1400 C 0 0 0 0 0 0 - -3.2186 -2.4443 -0.1716 N 0 3 0 0 0 0 - -2.3081 -2.7212 -0.5067 H 0 0 0 0 0 0 - -3.7997 -3.2624 -0.0629 H 0 0 0 0 0 0 - -3.6447 -1.8147 -0.8354 H 0 0 0 0 0 0 - -4.3302 -0.9539 1.4968 C 0 0 0 0 0 0 - -4.2865 -0.5847 2.8688 O 0 0 0 0 0 0 - -4.4239 -1.3685 3.4181 H 0 0 0 0 0 0 - -4.4451 0.3036 0.6297 C 0 0 0 0 0 0 - -4.7190 -0.0504 -0.7200 O 0 0 0 0 0 0 - -5.6671 -0.2100 -0.8255 H 0 0 0 0 0 0 - -3.1455 1.1000 0.7057 C 0 0 0 0 0 0 - -2.0427 0.2695 0.2934 O 0 0 0 0 0 0 - -3.1510 2.3405 -0.1701 C 0 0 0 0 0 0 - -4.4719 3.0076 -0.1747 N 0 3 0 0 0 0 - -4.9141 2.8842 0.7236 H 0 0 0 0 0 0 - -4.3505 3.9926 -0.3565 H 0 0 0 0 0 0 - -5.0509 2.6010 -0.8940 H 0 0 0 0 0 0 - 1.7445 3.0011 2.9060 C 0 0 0 0 0 0 - 4.7774 1.5509 4.4632 C 0 0 0 0 0 0 - 4.4327 1.6705 5.9457 C 0 0 0 0 0 0 - 5.2753 0.7488 6.7445 N 0 3 0 0 0 0 - 6.2244 1.0920 6.7642 H 0 0 0 0 0 0 - 4.9172 0.6966 7.6860 H 0 0 0 0 0 0 - 5.2582 -0.1700 6.3268 H 0 0 0 0 0 0 - 2.9645 1.3354 6.1718 C 0 0 0 0 0 0 - 2.6381 1.5253 7.5400 O 0 0 0 0 0 0 - 1.6932 1.3657 7.6714 H 0 0 0 0 0 0 - 2.0946 2.2329 5.2946 C 0 0 0 0 0 0 - 0.7260 1.8794 5.4480 O 0 0 0 0 0 0 - 0.4055 2.1957 6.3038 H 0 0 0 0 0 0 - 2.0157 2.6933 1.4831 N 0 3 0 0 0 0 - 2.8384 3.1947 1.1812 H 0 0 0 0 0 0 - 2.1683 1.7015 1.3771 H 0 0 0 0 0 0 - 1.2260 2.9741 0.9222 H 0 0 0 0 0 0 - 2.5075 2.0710 3.8330 C 0 0 0 0 0 0 - 3.9107 2.3658 3.6785 O 0 0 0 0 0 0 - 6.5622 0.8261 0.2927 C 0 0 0 0 0 0 - 7.1301 0.5491 -1.0468 N 0 3 0 0 0 0 - 6.5169 0.9220 -1.7558 H 0 0 0 0 0 0 - 8.0376 0.9844 -1.1242 H 0 0 0 0 0 0 - 7.2236 -0.4474 -1.1729 H 0 0 0 0 0 0 - 7.3236 0.0403 1.3542 C 0 0 0 0 0 0 - 6.7489 0.3137 2.7370 C 0 0 0 0 0 0 - 7.5173 -0.4615 3.7006 N 0 3 0 0 0 0 - 7.5079 -1.4343 3.4337 H 0 0 0 0 0 0 - 8.4694 -0.1267 3.7195 H 0 0 0 0 0 0 - 7.1073 -0.3601 4.6166 H 0 0 0 0 0 0 - 5.2745 -0.0815 2.7719 C 0 0 0 0 0 0 - 4.7310 0.2066 4.0749 O 0 0 0 0 0 0 - 4.4796 0.6860 1.7063 C 0 0 0 0 0 0 - 3.1184 0.2152 1.6955 O 0 0 0 0 0 0 - 5.0731 0.4850 0.3142 C 0 0 0 0 0 0 - 4.3853 1.3084 -0.6182 O 0 0 0 0 0 0 - 4.7174 2.2145 -0.5554 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --178.93951831 - -> <CHROM.1> --173.83117560,173.11594119,-116.46270357,-172.87296854,-54.57760357,-93.10150033 -39.20487941,-70.98154609,82.46348478,37.93757871,32.66600572,-171.77157405 --87.05403176,-168.87326200,71.39559557,176.47759238,74.24556978,168.92698665 --55.20386240,60.61773572,-83.45623436,-42.59190996,1.53179646,0.37266500 -1.85038429,-2.79389388,-0.00694001,1.26928623 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --13.5423 - -> <SCORE.INTER> --19.6815 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.9337 - -> <SCORE.INTER.REPUL> -2.47101 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --26.262 - -> <SCORE.INTER.norm> --0.468607 - -> <SCORE.INTRA> -6.23644 - -> <SCORE.INTRA.DIHEDRAL> -4.52843 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.212349 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.0948615 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -4.21991 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.148487 - -> <SCORE.RESTR> -0.107853 - -> <SCORE.RESTR.CAVITY> -0.107853 - -> <SCORE.RESTR.norm> -0.00256792 - -> <SCORE.SYSTEM> --0.205104 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.141445 - -> <SCORE.SYSTEM.VDW> --0.275827 - -> <SCORE.SYSTEM.norm> --0.00488343 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.322436 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.9458 -2.0885 -0.1320 O 0 0 0 0 0 0 - 2.4126 -2.2958 -0.9112 H 0 0 0 0 0 0 - 3.6691 -0.8771 -0.3588 C 0 0 0 0 0 0 - 2.7601 0.3375 -0.5406 C 0 0 0 0 0 0 - 1.7230 0.0549 -1.4755 O 0 0 0 0 0 0 - 1.9973 0.7515 0.7078 C 0 0 0 0 0 0 - 2.9400 1.3427 1.6050 O 0 0 0 0 0 0 - 0.9901 1.6899 0.0700 C 0 0 0 0 0 0 - 1.5985 2.8979 -0.3989 O 0 0 0 0 0 0 - 0.9304 3.4501 -0.8282 H 0 0 0 0 0 0 - 0.5690 0.8153 -1.1169 C 0 0 0 0 0 0 - 3.0650 0.7353 2.8591 C 0 0 0 0 0 0 - 3.0311 1.8146 3.9497 C 0 0 0 0 0 0 - 4.0480 2.8609 3.6640 N 0 3 0 0 0 0 - 4.4454 3.1892 4.5313 H 0 0 0 0 0 0 - 4.7781 2.4719 3.0857 H 0 0 0 0 0 0 - 3.6106 3.6316 3.1808 H 0 0 0 0 0 0 - 3.2309 1.1948 5.3366 C 0 0 0 0 0 0 - 2.0768 0.4469 5.6963 O 0 0 0 0 0 0 - 1.3728 1.0512 5.9682 H 0 0 0 0 0 0 - 4.4623 0.2842 5.3631 C 0 0 0 0 0 0 - 5.6498 1.0553 5.2315 O 0 0 0 0 0 0 - 6.3614 0.6407 5.7388 H 0 0 0 0 0 0 - 4.3733 -0.7326 4.2286 C 0 0 0 0 0 0 - 4.2487 -0.0444 2.9689 O 0 0 0 0 0 0 - 5.5839 -1.6456 4.1461 C 0 0 0 0 0 0 - 6.7714 -0.9416 3.6132 N 0 3 0 0 0 0 - 6.5096 -0.4121 2.7954 H 0 0 0 0 0 0 - 7.1347 -0.3156 4.3161 H 0 0 0 0 0 0 - 7.4789 -1.6169 3.3652 H 0 0 0 0 0 0 - -4.0463 -3.6043 4.1098 C 0 0 0 0 0 0 - -1.7101 -1.5810 2.0663 C 0 0 0 0 0 0 - -0.6562 -2.6248 1.7045 C 0 0 0 0 0 0 - 0.1251 -2.1782 0.5266 N 0 3 0 0 0 0 - -0.2449 -2.6113 -0.3068 H 0 0 0 0 0 0 - 0.0608 -1.1753 0.4410 H 0 0 0 0 0 0 - 1.0918 -2.4445 0.6434 H 0 0 0 0 0 0 - -1.3234 -3.9574 1.3913 C 0 0 0 0 0 0 - -0.3302 -4.9379 1.1327 O 0 0 0 0 0 0 - -0.6381 -5.5327 0.4349 H 0 0 0 0 0 0 - -2.1892 -4.3858 2.5740 C 0 0 0 0 0 0 - -2.8699 -5.5946 2.2625 O 0 0 0 0 0 0 - -2.2406 -6.2359 1.9052 H 0 0 0 0 0 0 - -4.7208 -2.3942 4.6329 N 0 3 0 0 0 0 - -5.5746 -2.2357 4.1179 H 0 0 0 0 0 0 - -4.9366 -2.5256 5.6098 H 0 0 0 0 0 0 - -4.1114 -1.5976 4.5270 H 0 0 0 0 0 0 - -3.2049 -3.2883 2.8855 C 0 0 0 0 0 0 - -2.5257 -2.0419 3.1403 O 0 0 0 0 0 0 - -3.2432 2.2706 -1.2981 C 0 0 0 0 0 0 - -3.2399 3.6941 -1.7067 N 0 3 0 0 0 0 - -3.7526 4.2395 -1.0304 H 0 0 0 0 0 0 - -2.2885 4.0279 -1.7563 H 0 0 0 0 0 0 - -3.6755 3.7852 -2.6121 H 0 0 0 0 0 0 - -3.8664 2.1273 0.0858 C 0 0 0 0 0 0 - -3.8744 0.6683 0.5202 C 0 0 0 0 0 0 - -4.4807 0.6000 1.8423 N 0 3 0 0 0 0 - -5.3510 1.1101 1.8400 H 0 0 0 0 0 0 - -4.6563 -0.3645 2.0827 H 0 0 0 0 0 0 - -3.8543 1.0066 2.5204 H 0 0 0 0 0 0 - -2.4463 0.1287 0.5474 C 0 0 0 0 0 0 - -2.4651 -1.2598 0.9320 O 0 0 0 0 0 0 - -1.7854 0.2676 -0.8310 C 0 0 0 0 0 0 - -0.4103 -0.1522 -0.7452 O 0 0 0 0 0 0 - -1.8215 1.7118 -1.3248 C 0 0 0 0 0 0 - -1.3138 1.7725 -2.6511 O 0 0 0 0 0 0 - -1.3119 2.6908 -2.9545 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -70.71285229 - -> <CHROM.1> -63.73504352,-48.45331151,-121.03901544,-132.91195874,177.76240275,-156.98566042 --144.02241110,-76.63996656,146.77404377,-73.41670725,-46.43098011,162.94464212 -83.59964321,-121.29883746,-97.83086192,-143.51984874,48.92681988,-6.93893117 -49.50090018,-122.44307712,-121.69950411,59.48458217,0.33937422,-0.35238116 -1.60295964,-0.09646092,-0.35580552,-0.72514114 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --12.4708 - -> <SCORE.INTER> --38.4871 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.23062 - -> <SCORE.INTER.REPUL> -0.237434 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --32.8902 - -> <SCORE.INTER.norm> --0.91636 - -> <SCORE.INTRA> -25.5397 - -> <SCORE.INTRA.DIHEDRAL> -38.3881 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.253187 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -7.20653 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.608089 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.476531 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.666899 - -> <SCORE.SYSTEM.VDW> -0.143081 - -> <SCORE.SYSTEM.norm> -0.011346 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.296925 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.2536 -5.5465 2.0719 O 0 0 0 0 0 0 - 1.8574 -5.5564 1.1902 H 0 0 0 0 0 0 - 1.9234 -4.3209 2.7283 C 0 0 0 0 0 0 - 1.9965 -3.1076 1.8023 C 0 0 0 0 0 0 - 0.7646 -2.9278 1.1098 O 0 0 0 0 0 0 - 2.1914 -1.7778 2.5130 C 0 0 0 0 0 0 - 3.5387 -1.7443 2.9894 O 0 0 0 0 0 0 - 1.8564 -0.8440 1.3652 C 0 0 0 0 0 0 - 2.8608 -0.8592 0.3454 O 0 0 0 0 0 0 - 2.9197 -1.7460 -0.0363 H 0 0 0 0 0 0 - 0.5826 -1.5334 0.8623 C 0 0 0 0 0 0 - 3.9052 -0.6149 3.7293 C 0 0 0 0 0 0 - 4.1610 0.5565 2.7713 C 0 0 0 0 0 0 - 5.1394 0.1565 1.7259 N 0 3 0 0 0 0 - 6.0716 0.1800 2.1111 H 0 0 0 0 0 0 - 4.9302 -0.7787 1.4089 H 0 0 0 0 0 0 - 5.0804 0.7965 0.9476 H 0 0 0 0 0 0 - 4.6287 1.7970 3.5393 C 0 0 0 0 0 0 - 3.5467 2.3284 4.2927 O 0 0 0 0 0 0 - 2.8365 2.5948 3.6930 H 0 0 0 0 0 0 - 5.7917 1.4604 4.4776 C 0 0 0 0 0 0 - 6.9571 1.1451 3.7262 O 0 0 0 0 0 0 - 7.2874 1.9442 3.2927 H 0 0 0 0 0 0 - 5.4096 0.2798 5.3658 C 0 0 0 0 0 0 - 5.0461 -0.8473 4.5450 O 0 0 0 0 0 0 - 6.5285 -0.1582 6.2944 C 0 0 0 0 0 0 - 7.8361 0.4014 5.8859 N 0 3 0 0 0 0 - 7.8776 1.3774 6.1373 H 0 0 0 0 0 0 - 8.5767 -0.0979 6.3552 H 0 0 0 0 0 0 - 7.9452 0.3056 4.8875 H 0 0 0 0 0 0 - -4.0891 -3.9761 -0.2588 C 0 0 0 0 0 0 - -4.4697 -1.6958 2.6365 C 0 0 0 0 0 0 - -4.7791 -2.6888 3.7542 C 0 0 0 0 0 0 - -4.5174 -2.0713 5.0763 N 0 3 0 0 0 0 - -3.5577 -1.7615 5.1191 H 0 0 0 0 0 0 - -5.1316 -1.2819 5.2061 H 0 0 0 0 0 0 - -4.6845 -2.7507 5.8039 H 0 0 0 0 0 0 - -3.9189 -3.9361 3.6010 C 0 0 0 0 0 0 - -4.2704 -4.8823 4.5988 O 0 0 0 0 0 0 - -3.6542 -5.6273 4.5683 H 0 0 0 0 0 0 - -4.1293 -4.5345 2.2120 C 0 0 0 0 0 0 - -3.2780 -5.6596 2.0358 O 0 0 0 0 0 0 - -3.3049 -6.2114 2.8294 H 0 0 0 0 0 0 - -4.8176 -2.9650 -1.0587 N 0 3 0 0 0 0 - -5.1093 -2.2073 -0.4585 H 0 0 0 0 0 0 - -4.2109 -2.6073 -1.7813 H 0 0 0 0 0 0 - -5.6286 -3.3910 -1.4806 H 0 0 0 0 0 0 - -3.8167 -3.4811 1.1510 C 0 0 0 0 0 0 - -4.6311 -2.3094 1.3604 O 0 0 0 0 0 0 - -2.5717 0.6983 -0.9520 C 0 0 0 0 0 0 - -2.1644 1.6993 -1.9647 N 0 3 0 0 0 0 - -1.5274 1.2737 -2.6211 H 0 0 0 0 0 0 - -2.9809 2.0322 -2.4561 H 0 0 0 0 0 0 - -1.7083 2.4742 -1.5072 H 0 0 0 0 0 0 - -3.5708 1.3165 0.0194 C 0 0 0 0 0 0 - -3.9969 0.2988 1.0682 C 0 0 0 0 0 0 - -4.9476 0.9484 1.9595 N 0 3 0 0 0 0 - -4.5097 1.7462 2.3946 H 0 0 0 0 0 0 - -5.7516 1.2524 1.4303 H 0 0 0 0 0 0 - -5.2408 0.2960 2.6709 H 0 0 0 0 0 0 - -2.7742 -0.1914 1.8401 C 0 0 0 0 0 0 - -3.1821 -1.1747 2.8112 O 0 0 0 0 0 0 - -1.7421 -0.8118 0.8883 C 0 0 0 0 0 0 - -0.5609 -1.1677 1.6318 O 0 0 0 0 0 0 - -1.3439 0.1637 -0.2165 C 0 0 0 0 0 0 - -0.4860 -0.4915 -1.1413 O 0 0 0 0 0 0 - -0.1185 0.1577 -1.7568 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --179.99678706 - -> <CHROM.1> --40.94178296,86.42903210,-177.34634599,-77.81002344,62.35080193,-111.72902634 --78.20676798,-61.47406178,69.29151743,-15.43925935,75.37691388,134.74054422 --8.66658904,-178.36357103,-57.38466068,-173.23709123,44.49090671,-178.13417218 --59.52374707,14.66094010,-169.10675509,67.01366663,0.09404196,-1.27207369 -2.21118569,-0.06064788,0.34678775,2.55332893 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --10.9881 - -> <SCORE.INTER> --33.3143 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --9.04993 - -> <SCORE.INTER.REPUL> -1.18506 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --22.8699 - -> <SCORE.INTER.norm> --0.793199 - -> <SCORE.INTRA> -22.5255 - -> <SCORE.INTRA.DIHEDRAL> -13.0413 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.18551 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -15.3741 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.536322 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.199238 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.136107 - -> <SCORE.SYSTEM.VDW> --0.267292 - -> <SCORE.SYSTEM.norm> --0.00474377 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.26162 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -1.4679 0.6193 -1.1230 O 0 0 0 0 0 0 - -1.3052 0.1606 -1.9581 H 0 0 0 0 0 0 - -1.2177 -0.2715 -0.0340 C 0 0 0 0 0 0 - 0.2618 -0.6166 0.1290 C 0 0 0 0 0 0 - 1.0580 0.5648 0.1229 O 0 0 0 0 0 0 - 0.6190 -1.2679 1.4556 C 0 0 0 0 0 0 - 0.1071 -2.6021 1.4251 O 0 0 0 0 0 0 - 2.1277 -1.1206 1.3935 C 0 0 0 0 0 0 - 2.7136 -1.9725 0.4034 O 0 0 0 0 0 0 - 3.6634 -2.0522 0.5676 H 0 0 0 0 0 0 - 2.2051 0.3431 0.9436 C 0 0 0 0 0 0 - -1.1671 -2.7883 1.9721 C 0 0 0 0 0 0 - -1.2198 -4.1486 2.6807 C 0 0 0 0 0 0 - -0.7805 -5.2244 1.7534 N 0 3 0 0 0 0 - -0.0850 -4.8593 1.1203 H 0 0 0 0 0 0 - -0.3847 -5.9861 2.2846 H 0 0 0 0 0 0 - -1.5737 -5.5584 1.2262 H 0 0 0 0 0 0 - -2.6210 -4.4191 3.2383 C 0 0 0 0 0 0 - -2.8704 -3.5583 4.3416 O 0 0 0 0 0 0 - -2.8211 -2.6378 4.0499 H 0 0 0 0 0 0 - -3.6937 -4.2042 2.1661 C 0 0 0 0 0 0 - -3.5972 -5.2074 1.1628 O 0 0 0 0 0 0 - -4.1093 -4.9384 0.3876 H 0 0 0 0 0 0 - -3.5237 -2.8231 1.5396 C 0 0 0 0 0 0 - -2.1957 -2.6974 0.9949 O 0 0 0 0 0 0 - -4.5159 -2.5451 0.4241 C 0 0 0 0 0 0 - -4.2116 -1.2816 -0.2836 N 0 3 0 0 0 0 - -4.9572 -1.0698 -0.9292 H 0 0 0 0 0 0 - -4.1258 -0.5328 0.3872 H 0 0 0 0 0 0 - -3.3449 -1.3810 -0.7904 H 0 0 0 0 0 0 - 7.7717 3.7264 5.1845 C 0 0 0 0 0 0 - 5.9312 2.0486 2.4414 C 0 0 0 0 0 0 - 6.1179 0.5806 2.8168 C 0 0 0 0 0 0 - 5.0979 -0.2558 2.1403 N 0 3 0 0 0 0 - 4.1891 -0.0638 2.5354 H 0 0 0 0 0 0 - 5.0878 -0.0423 1.1547 H 0 0 0 0 0 0 - 5.3223 -1.2313 2.2708 H 0 0 0 0 0 0 - 5.9952 0.4047 4.3244 C 0 0 0 0 0 0 - 6.2474 -0.9491 4.6679 O 0 0 0 0 0 0 - 5.5160 -1.5018 4.3596 H 0 0 0 0 0 0 - 6.9941 1.3203 5.0286 C 0 0 0 0 0 0 - 6.8383 1.2133 6.4378 O 0 0 0 0 0 0 - 5.9593 1.5279 6.6896 H 0 0 0 0 0 0 - 9.1008 3.5720 4.5501 N 0 3 0 0 0 0 - 9.7532 4.2150 4.9748 H 0 0 0 0 0 0 - 9.4275 2.6262 4.6804 H 0 0 0 0 0 0 - 9.0274 3.7698 3.5640 H 0 0 0 0 0 0 - 6.7562 2.7647 4.5924 C 0 0 0 0 0 0 - 6.8490 2.8709 3.1572 O 0 0 0 0 0 0 - 1.8827 4.4967 0.1399 C 0 0 0 0 0 0 - 1.1085 4.8807 -1.0628 N 0 3 0 0 0 0 - 1.4923 5.7279 -1.4536 H 0 0 0 0 0 0 - 1.1611 4.1407 -1.7474 H 0 0 0 0 0 0 - 0.1447 5.0344 -0.8075 H 0 0 0 0 0 0 - 3.3763 4.6125 -0.1430 C 0 0 0 0 0 0 - 4.1853 4.2184 1.0848 C 0 0 0 0 0 0 - 5.5962 4.3516 0.7508 N 0 3 0 0 0 0 - 6.1538 4.1931 1.5765 H 0 0 0 0 0 0 - 5.8404 3.6733 0.0442 H 0 0 0 0 0 0 - 5.7720 5.2807 0.3996 H 0 0 0 0 0 0 - 3.8533 2.7825 1.4841 C 0 0 0 0 0 0 - 4.6016 2.4270 2.6631 O 0 0 0 0 0 0 - 2.3524 2.6291 1.7667 C 0 0 0 0 0 0 - 2.0570 1.2456 2.0375 O 0 0 0 0 0 0 - 1.5108 3.0804 0.5757 C 0 0 0 0 0 0 - 0.1336 3.0390 0.9251 O 0 0 0 0 0 0 - -0.1492 2.1185 1.0153 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -58.92107207 - -> <CHROM.1> -69.17317591,49.34510878,-93.53725181,-143.87740158,-163.19784711,-76.16797901 -32.29279044,60.54927447,-165.25351264,-172.25585958,-172.45076602,72.61458573 --179.21515333,-114.83299067,-69.32499571,-70.21982861,-63.69749260,-45.38278256 -173.91047755,-80.73390346,-67.33153741,167.84618182,1.90848400,0.21813279 -1.89343487,2.76750504,0.48687560,2.59881416 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --10.1017 - -> <SCORE.INTER> --16.2088 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --4.5077 - -> <SCORE.INTER.REPUL> -1.81314 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --24.3483 - -> <SCORE.INTER.norm> --0.385924 - -> <SCORE.INTRA> -5.49665 - -> <SCORE.INTRA.DIHEDRAL> -5.02607 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.601123 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -5.02743 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.130873 - -> <SCORE.RESTR> -0.577093 - -> <SCORE.RESTR.CAVITY> -0.577093 - -> <SCORE.RESTR.norm> -0.0137403 - -> <SCORE.SYSTEM> -0.0334213 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.141633 - -> <SCORE.SYSTEM.POLAR> --0.00867639 - -> <SCORE.SYSTEM.VDW> --0.00789525 - -> <SCORE.SYSTEM.norm> -0.000795745 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.240516 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 3.8323 2.8076 -1.4041 O 0 0 0 0 0 0 - 3.9212 3.4203 -2.1464 H 0 0 0 0 0 0 - 3.9191 3.5325 -0.1756 C 0 0 0 0 0 0 - 3.8203 2.6350 1.0570 C 0 0 0 0 0 0 - 2.4818 2.1857 1.2468 O 0 0 0 0 0 0 - 4.6104 1.3394 0.9634 C 0 0 0 0 0 0 - 5.9948 1.6772 1.0753 O 0 0 0 0 0 0 - 3.9969 0.6020 2.1389 C 0 0 0 0 0 0 - 4.3829 1.1707 3.3946 O 0 0 0 0 0 0 - 4.0044 0.6483 4.1153 H 0 0 0 0 0 0 - 2.5185 0.8959 1.8581 C 0 0 0 0 0 0 - 6.3716 2.3666 2.2329 C 0 0 0 0 0 0 - 7.4365 3.4122 1.8753 C 0 0 0 0 0 0 - 8.5596 2.7676 1.1449 N 0 3 0 0 0 0 - 9.1381 3.4783 0.7227 H 0 0 0 0 0 0 - 9.1130 2.2235 1.7904 H 0 0 0 0 0 0 - 8.1901 2.1631 0.4260 H 0 0 0 0 0 0 - 7.9236 4.1455 3.1292 C 0 0 0 0 0 0 - 6.8951 4.9990 3.6132 O 0 0 0 0 0 0 - 6.1426 4.4651 3.9024 H 0 0 0 0 0 0 - 8.3288 3.1560 4.2261 C 0 0 0 0 0 0 - 9.5030 2.4500 3.8453 O 0 0 0 0 0 0 - 10.2696 3.0349 3.9208 H 0 0 0 0 0 0 - 7.1887 2.1730 4.4772 C 0 0 0 0 0 0 - 6.8516 1.4971 3.2502 O 0 0 0 0 0 0 - 7.5253 1.1180 5.5162 C 0 0 0 0 0 0 - 8.6524 0.2602 5.0874 N 0 3 0 0 0 0 - 9.0231 -0.2320 5.8861 H 0 0 0 0 0 0 - 8.3263 -0.4065 4.4039 H 0 0 0 0 0 0 - 9.3752 0.8344 4.6801 H 0 0 0 0 0 0 - 1.6002 0.5658 -2.9526 C 0 0 0 0 0 0 - -0.0207 1.4585 0.2573 C 0 0 0 0 0 0 - -0.8642 2.6596 -0.1633 C 0 0 0 0 0 0 - -1.9420 2.9011 0.8254 N 0 3 0 0 0 0 - -1.5536 2.8876 1.7570 H 0 0 0 0 0 0 - -2.3637 3.8003 0.6501 H 0 0 0 0 0 0 - -2.6426 2.1791 0.7425 H 0 0 0 0 0 0 - -1.4823 2.4130 -1.5330 C 0 0 0 0 0 0 - -2.1993 3.5661 -1.9462 O 0 0 0 0 0 0 - -2.9897 3.2967 -2.4344 H 0 0 0 0 0 0 - -0.3807 2.0904 -2.5401 C 0 0 0 0 0 0 - -0.9549 1.7909 -3.8058 O 0 0 0 0 0 0 - -1.6606 1.1395 -3.6935 H 0 0 0 0 0 0 - 2.7926 0.1583 -2.1748 N 0 3 0 0 0 0 - 3.3345 -0.5032 -2.7114 H 0 0 0 0 0 0 - 3.3564 0.9706 -1.9738 H 0 0 0 0 0 0 - 2.4994 -0.2701 -1.3102 H 0 0 0 0 0 0 - 0.4272 0.8924 -2.0447 C 0 0 0 0 0 0 - 0.9610 1.1627 -0.7326 O 0 0 0 0 0 0 - 0.6526 -3.4138 1.7415 C 0 0 0 0 0 0 - 1.2949 -4.7470 1.6846 N 0 3 0 0 0 0 - 2.1935 -4.7073 2.1414 H 0 0 0 0 0 0 - 0.7093 -5.4230 2.1526 H 0 0 0 0 0 0 - 1.4190 -5.0197 0.7212 H 0 0 0 0 0 0 - -0.5505 -3.3746 0.8060 C 0 0 0 0 0 0 - -1.2199 -2.0082 0.8526 C 0 0 0 0 0 0 - -2.3565 -2.0373 -0.0570 N 0 3 0 0 0 0 - -3.1350 -2.4956 0.3919 H 0 0 0 0 0 0 - -2.6168 -1.0929 -0.3009 H 0 0 0 0 0 0 - -2.1050 -2.5429 -0.8928 H 0 0 0 0 0 0 - -0.2213 -0.9286 0.4420 C 0 0 0 0 0 0 - -0.8542 0.3638 0.5159 O 0 0 0 0 0 0 - 1.0090 -0.9476 1.3597 C 0 0 0 0 0 0 - 1.9745 0.0091 0.8830 O 0 0 0 0 0 0 - 1.6648 -2.3259 1.3863 C 0 0 0 0 0 0 - 2.7194 -2.3312 2.3394 O 0 0 0 0 0 0 - 3.4766 -1.8442 1.9859 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -59.87169348 - -> <CHROM.1> --178.67962421,-73.74529249,57.34191631,-142.19202107,-177.43040874,-134.75086560 -166.44641455,64.73497965,74.18724591,-62.73184712,163.30064223,141.39029947 -148.88251835,158.20433416,47.91797785,-144.03366260,-49.64039227,167.75396681 -79.92386242,175.58094046,131.47488579,163.22533931,2.94612156,1.02483044 -1.03147109,0.00495249,-0.50814106,-0.49442383 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --9.50087 - -> <SCORE.INTER> --20.8832 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.80759 - -> <SCORE.INTER.REPUL> -0.450805 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --17.7914 - -> <SCORE.INTER.norm> --0.497218 - -> <SCORE.INTRA> -11.3377 - -> <SCORE.INTRA.DIHEDRAL> -14.9763 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --1.60906 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.0536098 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -9.05224 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.269944 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.0446342 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.136185 - -> <SCORE.SYSTEM.POLAR> --0.00639538 - -> <SCORE.SYSTEM.VDW> --0.00171389 - -> <SCORE.SYSTEM.norm> -0.00106272 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.226211 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -4.6073 1.0109 1.0468 O 0 0 0 0 0 0 - -5.2592 1.7007 0.8635 H 0 0 0 0 0 0 - -3.6130 1.0109 0.0204 C 0 0 0 0 0 0 - -2.6286 -0.1515 0.1409 C 0 0 0 0 0 0 - -1.3739 0.1888 -0.4416 O 0 0 0 0 0 0 - -2.2582 -0.5238 1.5677 C 0 0 0 0 0 0 - -3.3955 -1.1669 2.1477 O 0 0 0 0 0 0 - -1.0571 -1.4046 1.2788 C 0 0 0 0 0 0 - -1.4304 -2.6439 0.6674 O 0 0 0 0 0 0 - -1.8603 -2.4685 -0.1811 H 0 0 0 0 0 0 - -0.3438 -0.5071 0.2608 C 0 0 0 0 0 0 - -3.8063 -2.3599 1.5433 C 0 0 0 0 0 0 - -4.8730 -2.0496 0.4845 C 0 0 0 0 0 0 - -5.9721 -1.2495 1.0864 N 0 3 0 0 0 0 - -5.5837 -0.4487 1.5616 H 0 0 0 0 0 0 - -6.5988 -0.9376 0.3593 H 0 0 0 0 0 0 - -6.4799 -1.8194 1.7468 H 0 0 0 0 0 0 - -5.3969 -3.3390 -0.1562 C 0 0 0 0 0 0 - -4.3887 -3.9055 -0.9828 O 0 0 0 0 0 0 - -3.5691 -3.9933 -0.4773 H 0 0 0 0 0 0 - -5.8177 -4.3548 0.9103 C 0 0 0 0 0 0 - -6.9755 -3.8980 1.5980 O 0 0 0 0 0 0 - -7.7525 -4.0140 1.0338 H 0 0 0 0 0 0 - -4.6740 -4.5651 1.8986 C 0 0 0 0 0 0 - -4.3013 -3.3029 2.4851 O 0 0 0 0 0 0 - -5.0243 -5.5204 3.0258 C 0 0 0 0 0 0 - -4.0957 -5.3884 4.1704 N 0 3 0 0 0 0 - -4.5459 -5.7225 5.0090 H 0 0 0 0 0 0 - -3.2658 -5.9347 3.9946 H 0 0 0 0 0 0 - -3.8424 -4.4188 4.2872 H 0 0 0 0 0 0 - 0.8023 3.6697 3.0688 C 0 0 0 0 0 0 - 3.6823 1.4614 2.3233 C 0 0 0 0 0 0 - 4.3194 1.3325 3.7048 C 0 0 0 0 0 0 - 5.2038 0.1438 3.7532 N 0 3 0 0 0 0 - 6.0406 0.3248 3.2185 H 0 0 0 0 0 0 - 5.4525 -0.0515 4.7109 H 0 0 0 0 0 0 - 4.7202 -0.6515 3.3624 H 0 0 0 0 0 0 - 3.2395 1.2014 4.7705 C 0 0 0 0 0 0 - 3.8412 1.1606 6.0554 O 0 0 0 0 0 0 - 3.1564 1.0453 6.7287 H 0 0 0 0 0 0 - 2.2819 2.3871 4.6762 C 0 0 0 0 0 0 - 1.2312 2.2368 5.6222 O 0 0 0 0 0 0 - 0.7376 3.0656 5.6899 H 0 0 0 0 0 0 - 0.2006 3.6855 1.7157 N 0 3 0 0 0 0 - -0.0675 2.7475 1.4557 H 0 0 0 0 0 0 - -0.6145 4.2802 1.7173 H 0 0 0 0 0 0 - 0.8737 4.0387 1.0529 H 0 0 0 0 0 0 - 1.6988 2.4598 3.2662 C 0 0 0 0 0 0 - 2.7607 2.5480 2.2944 O 0 0 0 0 0 0 - 2.5508 1.2278 -2.1326 C 0 0 0 0 0 0 - 2.2651 1.0811 -3.5784 N 0 3 0 0 0 0 - 3.1236 0.8918 -4.0734 H 0 0 0 0 0 0 - 1.6208 0.3168 -3.7182 H 0 0 0 0 0 0 - 1.8558 1.9341 -3.9286 H 0 0 0 0 0 0 - 3.7198 0.3319 -1.7390 C 0 0 0 0 0 0 - 4.0236 0.4707 -0.2538 C 0 0 0 0 0 0 - 5.1450 -0.4049 0.0558 N 0 3 0 0 0 0 - 5.6726 -0.0172 0.8232 H 0 0 0 0 0 0 - 4.7986 -1.3177 0.3124 H 0 0 0 0 0 0 - 5.7405 -0.4871 -0.7542 H 0 0 0 0 0 0 - 2.7922 0.0883 0.5641 C 0 0 0 0 0 0 - 3.0788 0.2494 1.9670 O 0 0 0 0 0 0 - 1.5920 0.9667 0.1842 C 0 0 0 0 0 0 - 0.4246 0.5127 0.8954 O 0 0 0 0 0 0 - 1.3034 0.9007 -1.3134 C 0 0 0 0 0 0 - 0.2692 1.8203 -1.6382 O 0 0 0 0 0 0 - -0.0128 1.6794 -2.5525 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -61.92345515 - -> <CHROM.1> --173.41715389,-153.17517539,62.19995992,-92.45691704,61.54089495,-94.86755574 -51.90333836,52.21916353,75.48018424,-162.19736099,156.80551429,-177.41036332 -39.95767920,-162.27164654,72.63900981,-177.97590907,168.20957116,-32.16643936 -150.28848461,47.82555578,-88.35817424,66.89162337,-0.49414542,-0.35180229 -1.37106481,-3.11722495,0.51358304,1.65564137 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --9.31175 - -> <SCORE.INTER> --18.6677 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --4.8617 - -> <SCORE.INTER.REPUL> -0.824956 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --20.6627 - -> <SCORE.INTER.norm> --0.44447 - -> <SCORE.INTRA> -9.27239 - -> <SCORE.INTRA.DIHEDRAL> -4.23461 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.323953 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -8.25652 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.220771 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.0835844 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.153659 - -> <SCORE.SYSTEM.POLAR> --0.00253268 - -> <SCORE.SYSTEM.VDW> -0.0153662 - -> <SCORE.SYSTEM.norm> -0.00199011 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.221708 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -1.8661 -0.7557 -0.5814 O 0 0 0 0 0 0 - -1.3068 -0.7328 -1.3695 H 0 0 0 0 0 0 - -1.0617 -0.5376 0.5795 C 0 0 0 0 0 0 - -0.0207 -1.6340 0.8007 C 0 0 0 0 0 0 - 1.2979 -1.1053 0.6942 O 0 0 0 0 0 0 - -0.0350 -2.2514 2.1900 C 0 0 0 0 0 0 - -1.2046 -3.0683 2.2798 O 0 0 0 0 0 0 - 1.2958 -2.9784 2.1401 C 0 0 0 0 0 0 - 1.2673 -4.0971 1.2474 O 0 0 0 0 0 0 - 1.0788 -3.7890 0.3501 H 0 0 0 0 0 0 - 2.1581 -1.8552 1.5522 C 0 0 0 0 0 0 - -2.3649 -2.4382 2.7422 C 0 0 0 0 0 0 - -3.0327 -3.3233 3.8035 C 0 0 0 0 0 0 - -3.2438 -4.6933 3.2661 N 0 3 0 0 0 0 - -4.1623 -4.7546 2.8531 H 0 0 0 0 0 0 - -2.5458 -4.8911 2.5643 H 0 0 0 0 0 0 - -3.1663 -5.3642 4.0161 H 0 0 0 0 0 0 - -4.3441 -2.6973 4.2889 C 0 0 0 0 0 0 - -4.0623 -1.5455 5.0727 O 0 0 0 0 0 0 - -4.8917 -1.1280 5.3422 H 0 0 0 0 0 0 - -5.2415 -2.3094 3.1097 C 0 0 0 0 0 0 - -5.7194 -3.4742 2.4486 O 0 0 0 0 0 0 - -6.2998 -3.2158 1.7192 H 0 0 0 0 0 0 - -4.4562 -1.4407 2.1312 C 0 0 0 0 0 0 - -3.2787 -2.1461 1.6931 O 0 0 0 0 0 0 - -5.2555 -1.0528 0.8997 C 0 0 0 0 0 0 - -4.4735 -0.1961 -0.0192 N 0 3 0 0 0 0 - -4.2568 0.6768 0.4375 H 0 0 0 0 0 0 - -3.6163 -0.6660 -0.2692 H 0 0 0 0 0 0 - -5.0141 -0.0158 -0.8518 H 0 0 0 0 0 0 - 4.6765 2.5713 -3.1046 C 0 0 0 0 0 0 - 3.2457 2.3310 0.3046 C 0 0 0 0 0 0 - 1.7509 2.3989 0.0016 C 0 0 0 0 0 0 - 0.9710 1.8639 1.1431 N 0 3 0 0 0 0 - -0.0149 1.9244 0.9352 H 0 0 0 0 0 0 - 1.2229 0.9000 1.3001 H 0 0 0 0 0 0 - 1.1740 2.4037 1.9716 H 0 0 0 0 0 0 - 1.4318 1.5915 -1.2496 C 0 0 0 0 0 0 - 0.0544 1.7259 -1.5645 O 0 0 0 0 0 0 - -0.1612 1.1585 -2.3176 H 0 0 0 0 0 0 - 2.2876 2.0905 -2.4118 C 0 0 0 0 0 0 - 2.0460 1.2966 -3.5662 O 0 0 0 0 0 0 - 1.5772 1.8238 -4.2275 H 0 0 0 0 0 0 - 4.3435 2.0264 -4.4407 N 0 3 0 0 0 0 - 3.5139 2.4818 -4.7927 H 0 0 0 0 0 0 - 5.1123 2.1926 -5.0726 H 0 0 0 0 0 0 - 4.1768 1.0345 -4.3669 H 0 0 0 0 0 0 - 3.7640 2.0075 -2.0293 C 0 0 0 0 0 0 - 4.0066 2.7583 -0.8222 O 0 0 0 0 0 0 - 5.9941 -0.2114 3.9797 C 0 0 0 0 0 0 - 6.5185 -0.3421 5.3585 N 0 3 0 0 0 0 - 5.9717 0.2322 5.9823 H 0 0 0 0 0 0 - 6.4597 -1.3064 5.6510 H 0 0 0 0 0 0 - 7.4813 -0.0419 5.3821 H 0 0 0 0 0 0 - 6.0674 1.2434 3.5300 C 0 0 0 0 0 0 - 5.5290 1.3933 2.1140 C 0 0 0 0 0 0 - 5.6279 2.7985 1.7457 N 0 3 0 0 0 0 - 5.4274 2.9035 0.7627 H 0 0 0 0 0 0 - 4.9637 3.3352 2.2841 H 0 0 0 0 0 0 - 6.5611 3.1308 1.9360 H 0 0 0 0 0 0 - 4.0796 0.9164 2.0584 C 0 0 0 0 0 0 - 3.5868 1.0350 0.7095 O 0 0 0 0 0 0 - 3.9693 -0.5448 2.5154 C 0 0 0 0 0 0 - 2.5818 -0.9300 2.5511 O 0 0 0 0 0 0 - 4.5627 -0.7407 3.9083 C 0 0 0 0 0 0 - 4.5522 -2.1233 4.2383 O 0 0 0 0 0 0 - 4.9592 -2.6295 3.5217 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --175.27557683 - -> <CHROM.1> --63.32194395,116.08581218,-89.70721516,-133.52855545,61.32228421,-110.99718756 --92.17999889,177.28292428,178.74609411,179.20162819,-63.98194782,-48.97176194 -76.70304030,-116.50579172,179.33230528,-175.61163310,110.70803011,59.56829212 -170.39475361,-77.05450737,109.60710660,-70.98410577,0.87487486,-0.44764954 -1.28209053,2.72629515,0.26869966,2.10535394 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --9.22789 - -> <SCORE.INTER> --15.8966 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.27163 - -> <SCORE.INTER.REPUL> -1.99478 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --22.347 - -> <SCORE.INTER.norm> --0.37849 - -> <SCORE.INTRA> -6.32791 - -> <SCORE.INTRA.DIHEDRAL> -25.8197 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --2.62673 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.13231 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -1.68739 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.150665 - -> <SCORE.RESTR> -0.521043 - -> <SCORE.RESTR.CAVITY> -0.521043 - -> <SCORE.RESTR.norm> -0.0124058 - -> <SCORE.SYSTEM> --0.180279 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.241549 - -> <SCORE.SYSTEM.VDW> --0.301054 - -> <SCORE.SYSTEM.norm> --0.00429237 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.219712 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -1.2406 0.6039 -0.0894 O 0 0 0 0 0 0 - -0.7417 0.9313 0.6711 H 0 0 0 0 0 0 - -1.5155 -0.7876 0.0851 C 0 0 0 0 0 0 - -0.2699 -1.6058 0.4224 C 0 0 0 0 0 0 - 0.9121 -0.8868 0.0828 O 0 0 0 0 0 0 - -0.0842 -1.8976 1.9029 C 0 0 0 0 0 0 - -1.0652 -2.8703 2.2704 O 0 0 0 0 0 0 - 1.3576 -2.3689 1.8728 C 0 0 0 0 0 0 - 1.4967 -3.6421 1.2334 O 0 0 0 0 0 0 - 1.2876 -3.5555 0.2931 H 0 0 0 0 0 0 - 1.9495 -1.2658 0.9876 C 0 0 0 0 0 0 - -2.2670 -2.3725 2.7854 C 0 0 0 0 0 0 - -2.8608 -3.3956 3.7632 C 0 0 0 0 0 0 - -2.9716 -4.7247 3.1063 N 0 3 0 0 0 0 - -3.8627 -4.7954 2.6387 H 0 0 0 0 0 0 - -2.2285 -4.8298 2.4313 H 0 0 0 0 0 0 - -2.8983 -5.4512 3.8032 H 0 0 0 0 0 0 - -4.2128 -2.9153 4.3006 C 0 0 0 0 0 0 - -4.0138 -1.8193 5.1836 O 0 0 0 0 0 0 - -3.8654 -1.0139 4.6695 H 0 0 0 0 0 0 - -5.1430 -2.4932 3.1592 C 0 0 0 0 0 0 - -5.5359 -3.6276 2.3970 O 0 0 0 0 0 0 - -6.1994 -4.1319 2.8879 H 0 0 0 0 0 0 - -4.4303 -1.4848 2.2624 C 0 0 0 0 0 0 - -3.2057 -2.0582 1.7650 O 0 0 0 0 0 0 - -5.2632 -1.0508 1.0691 C 0 0 0 0 0 0 - -4.4220 -0.5296 -0.0313 N 0 3 0 0 0 0 - -3.7675 -1.2408 -0.3200 H 0 0 0 0 0 0 - -5.0088 -0.2766 -0.8121 H 0 0 0 0 0 0 - -3.9172 0.2834 0.2882 H 0 0 0 0 0 0 - 1.5095 3.4225 2.2372 C 0 0 0 0 0 0 - 4.3289 1.8502 4.0555 C 0 0 0 0 0 0 - 3.9409 2.1368 5.5041 C 0 0 0 0 0 0 - 4.6607 1.2193 6.4193 N 0 3 0 0 0 0 - 4.3349 0.2750 6.2741 H 0 0 0 0 0 0 - 5.6506 1.2658 6.2319 H 0 0 0 0 0 0 - 4.4861 1.4923 7.3753 H 0 0 0 0 0 0 - 2.4399 1.9596 5.6902 C 0 0 0 0 0 0 - 2.0811 2.3037 7.0196 O 0 0 0 0 0 0 - 1.1231 2.2239 7.1262 H 0 0 0 0 0 0 - 1.6935 2.8485 4.6978 C 0 0 0 0 0 0 - 0.2926 2.6374 4.8179 O 0 0 0 0 0 0 - -0.0147 2.9885 5.6648 H 0 0 0 0 0 0 - 0.8694 4.6022 2.8630 N 0 3 0 0 0 0 - 0.3989 5.1455 2.1539 H 0 0 0 0 0 0 - 0.1990 4.2950 3.5516 H 0 0 0 0 0 0 - 1.5740 5.1695 3.3089 H 0 0 0 0 0 0 - 2.1445 2.5157 3.2769 C 0 0 0 0 0 0 - 3.5743 2.6653 3.1626 O 0 0 0 0 0 0 - 5.3100 0.7285 -0.2991 C 0 0 0 0 0 0 - 5.7096 0.3181 -1.6648 N 0 3 0 0 0 0 - 6.4866 0.8834 -1.9722 H 0 0 0 0 0 0 - 5.9828 -0.6537 -1.6578 H 0 0 0 0 0 0 - 4.9319 0.4439 -2.2950 H 0 0 0 0 0 0 - 6.3285 0.2224 0.7161 C 0 0 0 0 0 0 - 5.9291 0.6354 2.1258 C 0 0 0 0 0 0 - 6.9385 0.1251 3.0428 N 0 3 0 0 0 0 - 7.1105 -0.8491 2.8454 H 0 0 0 0 0 0 - 7.7939 0.6484 2.9269 H 0 0 0 0 0 0 - 6.6106 0.2232 3.9916 H 0 0 0 0 0 0 - 4.5520 0.0671 2.4607 C 0 0 0 0 0 0 - 4.1693 0.4858 3.7853 O 0 0 0 0 0 0 - 3.5030 0.5504 1.4497 C 0 0 0 0 0 0 - 2.2412 -0.0846 1.7312 O 0 0 0 0 0 0 - 3.9085 0.2093 0.0179 C 0 0 0 0 0 0 - 2.9752 0.7818 -0.8886 O 0 0 0 0 0 0 - 3.0204 1.7463 -0.8324 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --56.72191276 - -> <CHROM.1> --51.22320673,-18.01474517,-93.60950841,-150.51059092,67.08449547,-108.92661052 --88.62493437,78.77317995,75.51726796,-157.54029418,58.50922478,13.62461824 --175.76842560,-177.68478684,-67.00849572,177.80177545,69.13193124,-74.30838838 --48.89729009,48.27754143,-95.15181934,-57.24424476,0.83970274,-0.20855320 -2.39708966,-2.91027729,0.35680688,1.04653735 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --8.61271 - -> <SCORE.INTER> --29.5109 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.02211 - -> <SCORE.INTER.REPUL> -0.7929 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --27.4003 - -> <SCORE.INTER.norm> --0.702641 - -> <SCORE.INTRA> -20.9378 - -> <SCORE.INTRA.DIHEDRAL> -14.3614 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.904561 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -10.6816 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.498519 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.0395929 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.187005 - -> <SCORE.SYSTEM.VDW> --0.133096 - -> <SCORE.SYSTEM.norm> --0.000942687 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.205064 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -4.6631 0.4093 1.8400 O 0 0 0 0 0 0 - -5.2820 1.1254 1.6436 H 0 0 0 0 0 0 - -5.3096 -0.8484 1.6343 C 0 0 0 0 0 0 - -4.3588 -2.0378 1.7614 C 0 0 0 0 0 0 - -3.3014 -1.9410 0.8116 O 0 0 0 0 0 0 - -3.6241 -2.1235 3.0897 C 0 0 0 0 0 0 - -4.5767 -2.5256 4.0768 O 0 0 0 0 0 0 - -2.5690 -3.1462 2.7117 C 0 0 0 0 0 0 - -3.1253 -4.4514 2.5216 O 0 0 0 0 0 0 - -3.6769 -4.4545 1.7271 H 0 0 0 0 0 0 - -2.1370 -2.5548 1.3647 C 0 0 0 0 0 0 - -4.9007 -3.8862 4.1054 C 0 0 0 0 0 0 - -6.4185 -4.0485 3.9466 C 0 0 0 0 0 0 - -7.1287 -3.2211 4.9573 N 0 3 0 0 0 0 - -8.0562 -3.0056 4.6237 H 0 0 0 0 0 0 - -7.1940 -3.7322 5.8252 H 0 0 0 0 0 0 - -6.6177 -2.3641 5.1091 H 0 0 0 0 0 0 - -6.8218 -5.5237 4.0382 C 0 0 0 0 0 0 - -6.3789 -6.2130 2.8766 O 0 0 0 0 0 0 - -6.8033 -5.8335 2.0951 H 0 0 0 0 0 0 - -6.2259 -6.1834 5.2857 C 0 0 0 0 0 0 - -6.8322 -5.6579 6.4597 O 0 0 0 0 0 0 - -6.5054 -6.1372 7.2336 H 0 0 0 0 0 0 - -4.7197 -5.9413 5.3244 C 0 0 0 0 0 0 - -4.4549 -4.5253 5.2946 O 0 0 0 0 0 0 - -4.0520 -6.5169 6.5609 C 0 0 0 0 0 0 - -2.9735 -5.6384 7.0659 N 0 3 0 0 0 0 - -3.2992 -4.6839 7.0863 H 0 0 0 0 0 0 - -2.7154 -5.9250 7.9982 H 0 0 0 0 0 0 - -2.1715 -5.7079 6.4578 H 0 0 0 0 0 0 - 2.7105 2.3469 -2.9824 C 0 0 0 0 0 0 - 0.5887 1.6930 -0.0163 C 0 0 0 0 0 0 - -0.6851 2.4449 -0.3945 C 0 0 0 0 0 0 - -1.8289 1.9541 0.4107 N 0 3 0 0 0 0 - -1.6465 2.1182 1.3898 H 0 0 0 0 0 0 - -2.6670 2.4445 0.1382 H 0 0 0 0 0 0 - -1.9518 0.9647 0.2525 H 0 0 0 0 0 0 - -0.9896 2.2506 -1.8739 C 0 0 0 0 0 0 - -2.1306 3.0163 -2.2296 O 0 0 0 0 0 0 - -1.8896 3.9519 -2.2761 H 0 0 0 0 0 0 - 0.2152 2.6859 -2.7050 C 0 0 0 0 0 0 - -0.0347 2.4430 -4.0834 O 0 0 0 0 0 0 - 0.3531 3.1543 -4.6114 H 0 0 0 0 0 0 - 2.8048 1.7422 -4.3309 N 0 3 0 0 0 0 - 3.1617 0.8010 -4.2535 H 0 0 0 0 0 0 - 1.8892 1.7212 -4.7545 H 0 0 0 0 0 0 - 3.4276 2.2920 -4.9028 H 0 0 0 0 0 0 - 1.4499 1.9045 -2.2600 C 0 0 0 0 0 0 - 1.6744 2.0938 -0.8481 O 0 0 0 0 0 0 - 2.2724 -2.8967 1.9396 C 0 0 0 0 0 0 - 2.8715 -3.7045 3.0267 N 0 3 0 0 0 0 - 3.8734 -3.7324 2.9122 H 0 0 0 0 0 0 - 2.6464 -3.2884 3.9184 H 0 0 0 0 0 0 - 2.5026 -4.6428 2.9911 H 0 0 0 0 0 0 - 3.0127 -1.5706 1.8073 C 0 0 0 0 0 0 - 2.4058 -0.7280 0.6941 C 0 0 0 0 0 0 - 3.1553 0.5181 0.6188 N 0 3 0 0 0 0 - 2.8287 1.0600 -0.1669 H 0 0 0 0 0 0 - 3.0206 1.0439 1.4698 H 0 0 0 0 0 0 - 4.1361 0.3135 0.5019 H 0 0 0 0 0 0 - 0.9325 -0.4602 0.9925 C 0 0 0 0 0 0 - 0.3587 0.3135 -0.0791 O 0 0 0 0 0 0 - 0.1590 -1.7776 1.1419 C 0 0 0 0 0 0 - -1.1998 -1.4921 1.5250 O 0 0 0 0 0 0 - 0.7846 -2.6750 2.2068 C 0 0 0 0 0 0 - 0.1148 -3.9286 2.2239 O 0 0 0 0 0 0 - 0.4844 -4.4828 2.9251 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -59.69941913 - -> <CHROM.1> -173.20486177,-59.41360648,78.51745870,-123.84042237,68.80140066,-137.32975963 -155.59141787,-61.56889442,174.96989042,-142.34720064,45.90873140,-80.24171055 --81.00845307,-138.43403315,61.17263955,74.42596422,143.19602015,-48.93137551 -174.81978501,-81.87682816,163.98160792,60.34313409,-1.82155728,-1.66856422 -1.68057114,2.18600430,-0.07625565,2.41245273 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --8.35781 - -> <SCORE.INTER> --23.8693 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.93368 - -> <SCORE.INTER.REPUL> -1.28916 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --24.5406 - -> <SCORE.INTER.norm> --0.568317 - -> <SCORE.INTRA> -13.779 - -> <SCORE.INTRA.DIHEDRAL> -16.2315 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.551514 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.037579 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -7.35051 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.328071 - -> <SCORE.RESTR> -1.69025 - -> <SCORE.RESTR.CAVITY> -1.69025 - -> <SCORE.RESTR.norm> -0.0402441 - -> <SCORE.SYSTEM> -0.0422759 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.136536 - -> <SCORE.SYSTEM.POLAR> --0.00678703 - -> <SCORE.SYSTEM.VDW> --0.00291603 - -> <SCORE.SYSTEM.norm> -0.00100657 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.198995 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 5.8654 2.8440 0.4907 O 0 0 0 0 0 0 - 5.3727 3.3019 -0.2036 H 0 0 0 0 0 0 - 5.6419 3.4965 1.7423 C 0 0 0 0 0 0 - 4.2331 3.2733 2.2902 C 0 0 0 0 0 0 - 3.3592 2.8170 1.2618 O 0 0 0 0 0 0 - 4.1275 2.1821 3.3436 C 0 0 0 0 0 0 - 4.7270 2.6865 4.5392 O 0 0 0 0 0 0 - 2.6197 2.0147 3.3614 C 0 0 0 0 0 0 - 1.9576 3.1430 3.9425 O 0 0 0 0 0 0 - 2.1310 3.9297 3.4073 H 0 0 0 0 0 0 - 2.3673 1.9750 1.8496 C 0 0 0 0 0 0 - 5.0475 1.7391 5.5175 C 0 0 0 0 0 0 - 5.5122 2.4621 6.7890 C 0 0 0 0 0 0 - 6.6086 3.4122 6.4640 N 0 3 0 0 0 0 - 7.2410 3.4765 7.2475 H 0 0 0 0 0 0 - 7.1107 3.0824 5.6529 H 0 0 0 0 0 0 - 6.2181 4.3227 6.2708 H 0 0 0 0 0 0 - 5.9351 1.4563 7.8646 C 0 0 0 0 0 0 - 4.7877 0.7860 8.3694 O 0 0 0 0 0 0 - 4.3637 0.2905 7.6555 H 0 0 0 0 0 0 - 6.9243 0.4300 7.3035 C 0 0 0 0 0 0 - 8.1668 1.0537 7.0048 O 0 0 0 0 0 0 - 8.0915 1.5403 6.1722 H 0 0 0 0 0 0 - 6.3445 -0.2058 6.0432 C 0 0 0 0 0 0 - 6.0391 0.8199 5.0786 O 0 0 0 0 0 0 - 7.2854 -1.2010 5.3871 C 0 0 0 0 0 0 - 6.6735 -1.8407 4.2013 N 0 3 0 0 0 0 - 6.3698 -2.7723 4.4409 H 0 0 0 0 0 0 - 5.8798 -1.2966 3.8979 H 0 0 0 0 0 0 - 7.3534 -1.8887 3.4574 H 0 0 0 0 0 0 - -4.3352 -0.2013 0.0827 C 0 0 0 0 0 0 - -0.7011 0.0739 -0.5844 C 0 0 0 0 0 0 - -0.6186 1.4726 -1.1910 C 0 0 0 0 0 0 - 0.7703 1.9847 -1.1127 N 0 3 0 0 0 0 - 1.2763 1.7142 -1.9432 H 0 0 0 0 0 0 - 0.7543 2.9907 -1.0417 H 0 0 0 0 0 0 - 1.2264 1.5974 -0.2997 H 0 0 0 0 0 0 - -1.5489 2.4224 -0.4484 C 0 0 0 0 0 0 - -1.5216 3.6982 -1.0697 O 0 0 0 0 0 0 - -1.9853 4.3384 -0.5123 H 0 0 0 0 0 0 - -2.9692 1.8615 -0.4625 C 0 0 0 0 0 0 - -3.8309 2.7075 0.2880 O 0 0 0 0 0 0 - -3.7185 2.5268 1.2313 H 0 0 0 0 0 0 - -4.2511 -1.6516 0.3700 N 0 3 0 0 0 0 - -5.1338 -2.0899 0.1505 H 0 0 0 0 0 0 - -3.5217 -2.0638 -0.1922 H 0 0 0 0 0 0 - -4.0414 -1.7889 1.3469 H 0 0 0 0 0 0 - -2.9688 0.4591 0.1431 C 0 0 0 0 0 0 - -2.0487 -0.3899 -0.5726 O 0 0 0 0 0 0 - 2.2209 -2.7500 2.8123 C 0 0 0 0 0 0 - 3.2180 -3.8095 3.0892 N 0 3 0 0 0 0 - 3.9424 -3.7813 2.3877 H 0 0 0 0 0 0 - 3.6258 -3.6581 4.0001 H 0 0 0 0 0 0 - 2.7653 -4.7109 3.0693 H 0 0 0 0 0 0 - 1.1814 -3.2592 1.8202 C 0 0 0 0 0 0 - 0.1505 -2.1790 1.5242 C 0 0 0 0 0 0 - -0.8097 -2.7266 0.5763 N 0 3 0 0 0 0 - -1.4813 -2.0156 0.3292 H 0 0 0 0 0 0 - -0.3249 -3.0350 -0.2537 H 0 0 0 0 0 0 - -1.2876 -3.5092 0.9967 H 0 0 0 0 0 0 - 0.8433 -0.9468 0.9470 C 0 0 0 0 0 0 - -0.1352 0.0807 0.6961 O 0 0 0 0 0 0 - 1.9052 -0.4139 1.9190 C 0 0 0 0 0 0 - 2.6097 0.6808 1.3025 O 0 0 0 0 0 0 - 2.9175 -1.4954 2.2881 C 0 0 0 0 0 0 - 3.8041 -0.9963 3.2808 O 0 0 0 0 0 0 - 3.3742 -1.0343 4.1463 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --63.68731971 - -> <CHROM.1> -71.61733862,-17.48743842,-163.99136084,-172.95219836,62.70480217,168.76416225 --147.73113699,62.14302341,-77.73111385,177.63915320,-102.65651203,166.47929561 --169.22438894,-129.50754201,89.54675933,-170.07183567,-79.48061885,85.63212075 --177.37499759,-91.01556004,110.33015968,-42.69587680,2.34552662,0.67216391 -2.57886685,-0.06444793,-0.62682731,-0.21465243 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --8.01467 - -> <SCORE.INTER> --17.3393 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --4.70528 - -> <SCORE.INTER.REPUL> -0.646506 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --18.9738 - -> <SCORE.INTER.norm> --0.41284 - -> <SCORE.INTRA> -9.37494 - -> <SCORE.INTRA.DIHEDRAL> -16.5959 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.658439 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.0512163 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -3.05959 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.223213 - -> <SCORE.RESTR> -0.049046 - -> <SCORE.RESTR.CAVITY> -0.049046 - -> <SCORE.RESTR.norm> -0.00116776 - -> <SCORE.SYSTEM> --0.0993883 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.200465 - -> <SCORE.SYSTEM.VDW> --0.199621 - -> <SCORE.SYSTEM.norm> --0.00236639 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.190826 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -4.4157 -2.1018 -0.5907 O 0 0 0 0 0 0 - -4.4453 -2.9510 -1.0514 H 0 0 0 0 0 0 - -4.1267 -2.3201 0.7917 C 0 0 0 0 0 0 - -2.8327 -3.1010 1.0165 C 0 0 0 0 0 0 - -1.7767 -2.5642 0.2251 O 0 0 0 0 0 0 - -2.2807 -3.0206 2.4308 C 0 0 0 0 0 0 - -3.1339 -3.8075 3.2651 O 0 0 0 0 0 0 - -0.8903 -3.5711 2.1744 C 0 0 0 0 0 0 - -0.9102 -4.9704 1.8733 O 0 0 0 0 0 0 - -0.0528 -5.3600 2.0937 H 0 0 0 0 0 0 - -0.5440 -2.7651 0.9169 C 0 0 0 0 0 0 - -4.4709 -3.4023 3.3395 C 0 0 0 0 0 0 - -4.5927 -2.2396 4.3338 C 0 0 0 0 0 0 - -3.9864 -2.6175 5.6376 N 0 3 0 0 0 0 - -3.8358 -1.7877 6.1915 H 0 0 0 0 0 0 - -4.6083 -3.2419 6.1299 H 0 0 0 0 0 0 - -3.1038 -3.0798 5.4765 H 0 0 0 0 0 0 - -6.0545 -1.8090 4.4929 C 0 0 0 0 0 0 - -6.4940 -1.1629 3.3055 O 0 0 0 0 0 0 - -6.4329 -1.7783 2.5621 H 0 0 0 0 0 0 - -6.9562 -3.0117 4.7875 C 0 0 0 0 0 0 - -6.6790 -3.5317 6.0817 O 0 0 0 0 0 0 - -7.0322 -2.9314 6.7528 H 0 0 0 0 0 0 - -6.7317 -4.0920 3.7333 C 0 0 0 0 0 0 - -5.3401 -4.4648 3.7092 O 0 0 0 0 0 0 - -7.5491 -5.3479 3.9789 C 0 0 0 0 0 0 - -7.0335 -6.1269 5.1266 N 0 3 0 0 0 0 - -6.1366 -6.5227 4.8886 H 0 0 0 0 0 0 - -6.9311 -5.5200 5.9260 H 0 0 0 0 0 0 - -7.6812 -6.8684 5.3472 H 0 0 0 0 0 0 - -0.6584 3.4904 1.5006 C 0 0 0 0 0 0 - -0.1309 0.6154 -0.7761 C 0 0 0 0 0 0 - -0.3539 1.2725 -2.1361 C 0 0 0 0 0 0 - 0.2485 0.4469 -3.2099 N 0 3 0 0 0 0 - 0.3459 1.0023 -4.0471 H 0 0 0 0 0 0 - 1.1565 0.1218 -2.9148 H 0 0 0 0 0 0 - -0.3473 -0.3456 -3.3992 H 0 0 0 0 0 0 - 0.2712 2.6610 -2.1568 C 0 0 0 0 0 0 - -0.0096 3.2910 -3.3973 O 0 0 0 0 0 0 - -0.9668 3.3791 -3.5050 H 0 0 0 0 0 0 - -0.2919 3.4921 -1.0061 C 0 0 0 0 0 0 - 0.3375 4.7666 -0.9766 O 0 0 0 0 0 0 - 0.1308 5.2470 -1.7900 H 0 0 0 0 0 0 - -1.0285 4.8820 1.1551 N 0 3 0 0 0 0 - -0.2640 5.3214 0.6634 H 0 0 0 0 0 0 - -1.8478 4.8755 0.5662 H 0 0 0 0 0 0 - -1.2252 5.3968 1.9997 H 0 0 0 0 0 0 - -0.0460 2.7655 0.3148 C 0 0 0 0 0 0 - -0.6264 1.4461 0.2705 O 0 0 0 0 0 0 - 3.3647 -1.1831 2.7369 C 0 0 0 0 0 0 - 3.8346 -1.3571 4.1306 N 0 3 0 0 0 0 - 4.8359 -1.2388 4.1653 H 0 0 0 0 0 0 - 3.3939 -0.6687 4.7227 H 0 0 0 0 0 0 - 3.5937 -2.2820 4.4538 H 0 0 0 0 0 0 - 3.6480 0.2386 2.2652 C 0 0 0 0 0 0 - 3.1678 0.4328 0.8338 C 0 0 0 0 0 0 - 3.4677 1.8036 0.4449 N 0 3 0 0 0 0 - 3.0383 2.4403 1.0990 H 0 0 0 0 0 0 - 4.4675 1.9428 0.4462 H 0 0 0 0 0 0 - 3.1055 1.9771 -0.4804 H 0 0 0 0 0 0 - 1.6682 0.1585 0.7494 C 0 0 0 0 0 0 - 1.2272 0.3168 -0.6133 O 0 0 0 0 0 0 - 1.3471 -1.2643 1.2276 C 0 0 0 0 0 0 - -0.0806 -1.4545 1.2345 O 0 0 0 0 0 0 - 1.8760 -1.5122 2.6381 C 0 0 0 0 0 0 - 1.6676 -2.8734 2.9905 O 0 0 0 0 0 0 - 2.1963 -3.4411 2.4130 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --178.86109060 - -> <CHROM.1> -56.14616388,47.32495964,-61.13002516,-80.66999009,-155.45047040,-146.25687130 -164.28603173,60.95554326,73.25491160,-72.30535325,-68.76775243,-15.04511934 --46.80664507,158.23815016,-163.05914885,60.78779559,63.32388152,-63.36678941 --56.36880873,-155.99747026,146.30015024,-57.40040564,-1.53402610,-1.03411491 -1.64164815,2.33164879,-0.00625032,2.49093461 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --7.95413 - -> <SCORE.INTER> --15.1643 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --3.2198 - -> <SCORE.INTER.REPUL> -0.995015 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --23.5921 - -> <SCORE.INTER.norm> --0.361056 - -> <SCORE.INTRA> -7.38168 - -> <SCORE.INTRA.DIHEDRAL> -4.29012 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.172546 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -5.82328 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.175754 - -> <SCORE.RESTR> -0.0338289 - -> <SCORE.RESTR.CAVITY> -0.0338289 - -> <SCORE.RESTR.norm> -0.00080545 - -> <SCORE.SYSTEM> --0.205305 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.142264 - -> <SCORE.SYSTEM.VDW> --0.276437 - -> <SCORE.SYSTEM.norm> --0.00488821 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.189384 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -0.5036 -5.1241 1.9863 O 0 0 0 0 0 0 - 0.1984 -4.5464 1.6580 H 0 0 0 0 0 0 - -1.7357 -4.7877 1.3453 C 0 0 0 0 0 0 - -2.0294 -3.2883 1.3630 C 0 0 0 0 0 0 - -0.8415 -2.5455 1.6207 O 0 0 0 0 0 0 - -2.5120 -2.7207 0.0377 C 0 0 0 0 0 0 - -3.8505 -3.1820 -0.1598 O 0 0 0 0 0 0 - -2.3430 -1.2430 0.3369 C 0 0 0 0 0 0 - -3.2941 -0.7741 1.2985 O 0 0 0 0 0 0 - -4.1868 -0.8537 0.9347 H 0 0 0 0 0 0 - -0.9415 -1.2851 0.9574 C 0 0 0 0 0 0 - -4.5504 -3.5600 0.9911 C 0 0 0 0 0 0 - -5.9373 -4.0818 0.5914 C 0 0 0 0 0 0 - -6.6347 -3.0794 -0.2566 N 0 3 0 0 0 0 - -6.4400 -2.1521 0.0899 H 0 0 0 0 0 0 - -6.3083 -3.1580 -1.2085 H 0 0 0 0 0 0 - -7.6294 -3.2480 -0.2270 H 0 0 0 0 0 0 - -6.7610 -4.4458 1.8310 C 0 0 0 0 0 0 - -6.2240 -5.6152 2.4348 O 0 0 0 0 0 0 - -5.2809 -5.4864 2.6046 H 0 0 0 0 0 0 - -6.7672 -3.2995 2.8469 C 0 0 0 0 0 0 - -7.5045 -2.1942 2.3401 O 0 0 0 0 0 0 - -8.4331 -2.4453 2.2388 H 0 0 0 0 0 0 - -5.3332 -2.8740 3.1494 C 0 0 0 0 0 0 - -4.6708 -2.4965 1.9268 O 0 0 0 0 0 0 - -5.2462 -1.7017 4.1108 C 0 0 0 0 0 0 - -5.4988 -0.4111 3.4323 N 0 3 0 0 0 0 - -4.7329 -0.2029 2.8097 H 0 0 0 0 0 0 - -6.3551 -0.4718 2.9022 H 0 0 0 0 0 0 - -5.5807 0.3205 4.1222 H 0 0 0 0 0 0 - -2.8765 1.6546 -1.4079 C 0 0 0 0 0 0 - 0.6516 0.5347 -1.5681 C 0 0 0 0 0 0 - 1.0769 1.0956 -2.9229 C 0 0 0 0 0 0 - 2.5549 1.1771 -3.0035 N 0 3 0 0 0 0 - 2.9247 1.4753 -2.1129 H 0 0 0 0 0 0 - 2.9295 0.2700 -3.2362 H 0 0 0 0 0 0 - 2.8168 1.8421 -3.7163 H 0 0 0 0 0 0 - 0.4835 2.4833 -3.1260 C 0 0 0 0 0 0 - 0.8216 2.9610 -4.4191 O 0 0 0 0 0 0 - 0.4234 3.8319 -4.5556 H 0 0 0 0 0 0 - -1.0341 2.4179 -2.9703 C 0 0 0 0 0 0 - -1.5894 3.7213 -3.0898 O 0 0 0 0 0 0 - -2.5242 3.6528 -3.3273 H 0 0 0 0 0 0 - -3.5275 2.9207 -1.0005 N 0 3 0 0 0 0 - -3.2252 3.6661 -1.6107 H 0 0 0 0 0 0 - -4.5293 2.8192 -1.0642 H 0 0 0 0 0 0 - -3.2711 3.1396 -0.0499 H 0 0 0 0 0 0 - -1.3809 1.8339 -1.6021 C 0 0 0 0 0 0 - -0.7683 0.5377 -1.4464 O 0 0 0 0 0 0 - 3.0588 -1.3710 2.2723 C 0 0 0 0 0 0 - 3.3013 -2.1197 3.5269 N 0 3 0 0 0 0 - 3.9195 -2.8951 3.3418 H 0 0 0 0 0 0 - 3.7251 -1.5069 4.2079 H 0 0 0 0 0 0 - 2.4248 -2.4666 3.8863 H 0 0 0 0 0 0 - 3.0989 0.1285 2.5443 C 0 0 0 0 0 0 - 2.8488 0.9113 1.2629 C 0 0 0 0 0 0 - 2.9015 2.3294 1.5892 N 0 3 0 0 0 0 - 3.8120 2.5556 1.9599 H 0 0 0 0 0 0 - 2.7326 2.8731 0.7557 H 0 0 0 0 0 0 - 2.1957 2.5420 2.2778 H 0 0 0 0 0 0 - 1.4864 0.5358 0.6848 C 0 0 0 0 0 0 - 1.2696 1.2596 -0.5421 O 0 0 0 0 0 0 - 1.4091 -0.9721 0.4082 C 0 0 0 0 0 0 - 0.0809 -1.3081 -0.0362 O 0 0 0 0 0 0 - 1.7216 -1.7865 1.6611 C 0 0 0 0 0 0 - 1.7609 -3.1685 1.3310 O 0 0 0 0 0 0 - 2.4927 -3.3341 0.7207 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -58.39043275 - -> <CHROM.1> --48.63104816,18.60666528,22.63876260,-177.59282345,-63.96765728,-82.25422826 --38.73866965,53.67047156,64.85397600,-79.49901822,-69.07698547,-81.87785185 -48.44715514,-152.40412792,-38.95162364,178.43584194,158.59654088,-138.02309575 -60.32109397,140.35070294,-72.68521602,-57.73397958,-1.58582473,-0.99907614 -0.48128356,-2.47297946,-0.11407611,-0.71930919 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --7.59868 - -> <SCORE.INTER> --25.1659 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --4.81527 - -> <SCORE.INTER.REPUL> -1.66639 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --31.5259 - -> <SCORE.INTER.norm> --0.599187 - -> <SCORE.INTRA> -17.5381 - -> <SCORE.INTRA.DIHEDRAL> -9.6889 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --1.14025 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -16.5705 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.417573 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.0290912 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.148401 - -> <SCORE.SYSTEM.POLAR> --0.0100722 - -> <SCORE.SYSTEM.VDW> --0.0108637 - -> <SCORE.SYSTEM.norm> -0.000692647 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.180921 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 3.2472 -3.5662 2.6194 O 0 0 0 0 0 0 - 3.7956 -3.9474 3.3182 H 0 0 0 0 0 0 - 2.1811 -2.8171 3.2063 C 0 0 0 0 0 0 - 1.5696 -1.7956 2.2485 C 0 0 0 0 0 0 - 2.2548 -0.5498 2.3362 O 0 0 0 0 0 0 - 1.6910 -2.1546 0.7761 C 0 0 0 0 0 0 - 0.7831 -3.2296 0.5247 O 0 0 0 0 0 0 - 1.3304 -0.8097 0.1736 C 0 0 0 0 0 0 - -0.0532 -0.4899 0.3546 O 0 0 0 0 0 0 - -0.2565 0.3356 -0.1066 H 0 0 0 0 0 0 - 2.2006 0.0888 1.0604 C 0 0 0 0 0 0 - -0.4218 -3.2004 1.2351 C 0 0 0 0 0 0 - -0.5296 -4.4630 2.1010 C 0 0 0 0 0 0 - -0.3340 -5.6750 1.2625 N 0 3 0 0 0 0 - -0.1938 -6.4770 1.8584 H 0 0 0 0 0 0 - -1.1504 -5.8221 0.6875 H 0 0 0 0 0 0 - 0.4749 -5.5485 0.6723 H 0 0 0 0 0 0 - -1.8675 -4.5004 2.8466 C 0 0 0 0 0 0 - -1.8764 -3.5055 3.8619 O 0 0 0 0 0 0 - -1.7137 -2.6388 3.4654 H 0 0 0 0 0 0 - -3.0406 -4.2682 1.8894 C 0 0 0 0 0 0 - -3.1849 -5.3743 1.0075 O 0 0 0 0 0 0 - -3.8539 -5.1693 0.3398 H 0 0 0 0 0 0 - -2.8043 -2.9910 1.0883 C 0 0 0 0 0 0 - -1.5526 -3.0862 0.3811 O 0 0 0 0 0 0 - -3.8969 -2.7108 0.0716 C 0 0 0 0 0 0 - -3.5137 -1.6342 -0.8686 N 0 3 0 0 0 0 - -2.8088 -1.9774 -1.5035 H 0 0 0 0 0 0 - -4.3243 -1.3418 -1.3934 H 0 0 0 0 0 0 - -3.1471 -0.8503 -0.3500 H 0 0 0 0 0 0 - 7.7692 3.6405 5.0645 C 0 0 0 0 0 0 - 6.4420 1.0996 2.7173 C 0 0 0 0 0 0 - 5.8332 0.0914 3.6888 C 0 0 0 0 0 0 - 4.8504 -0.7684 2.9870 N 0 3 0 0 0 0 - 5.1590 -1.7289 3.0204 H 0 0 0 0 0 0 - 3.9515 -0.6884 3.4375 H 0 0 0 0 0 0 - 4.7718 -0.4734 2.0249 H 0 0 0 0 0 0 - 5.1404 0.8182 4.8337 C 0 0 0 0 0 0 - 4.6466 -0.1283 5.7690 O 0 0 0 0 0 0 - 4.0611 -0.7523 5.3180 H 0 0 0 0 0 0 - 6.1304 1.7614 5.5136 C 0 0 0 0 0 0 - 5.4736 2.4948 6.5393 O 0 0 0 0 0 0 - 4.9295 3.1882 6.1417 H 0 0 0 0 0 0 - 8.9010 2.8687 5.6269 N 0 3 0 0 0 0 - 9.3462 2.3397 4.8912 H 0 0 0 0 0 0 - 9.5697 3.5034 6.0369 H 0 0 0 0 0 0 - 8.5584 2.2375 6.3348 H 0 0 0 0 0 0 - 6.7071 2.7261 4.4792 C 0 0 0 0 0 0 - 7.3200 1.9895 3.4015 O 0 0 0 0 0 0 - 4.5804 2.6089 -2.0370 C 0 0 0 0 0 0 - 4.5902 2.5053 -3.5143 N 0 3 0 0 0 0 - 3.6477 2.5916 -3.8638 H 0 0 0 0 0 0 - 5.1606 3.2436 -3.8997 H 0 0 0 0 0 0 - 4.9694 1.6109 -3.7863 H 0 0 0 0 0 0 - 5.9969 2.8364 -1.5213 C 0 0 0 0 0 0 - 6.0026 2.9426 -0.0027 C 0 0 0 0 0 0 - 7.3777 3.1599 0.4240 N 0 3 0 0 0 0 - 7.6422 4.1145 0.2331 H 0 0 0 0 0 0 - 7.4552 2.9805 1.4143 H 0 0 0 0 0 0 - 7.9884 2.5346 -0.0796 H 0 0 0 0 0 0 - 5.4390 1.6615 0.6076 C 0 0 0 0 0 0 - 5.4215 1.7812 2.0435 O 0 0 0 0 0 0 - 4.0146 1.3974 0.1001 C 0 0 0 0 0 0 - 3.5531 0.1322 0.6110 O 0 0 0 0 0 0 - 3.9645 1.3518 -1.4250 C 0 0 0 0 0 0 - 2.6141 1.2303 -1.8519 O 0 0 0 0 0 0 - 2.5873 1.1265 -2.8130 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -57.28592226 - -> <CHROM.1> -159.64392704,-89.10348830,35.55495060,-119.60318381,-175.25542971,-132.29817735 -167.04567056,57.24581784,-172.99454800,-168.45433609,72.12075445,59.31475475 -62.10212856,-121.10038513,117.76625957,-56.12729354,-75.74399480,-165.67543119 -75.55912963,-102.79417606,138.59795377,62.53826287,2.72739819,-0.45785843 -1.71902906,-3.08877906,-0.63247605,-1.19743947 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --6.58898 - -> <SCORE.INTER> --19.9798 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.51046 - -> <SCORE.INTER.REPUL> -2.38073 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --24.1479 - -> <SCORE.INTER.norm> --0.475711 - -> <SCORE.INTRA> -13.0275 - -> <SCORE.INTRA.DIHEDRAL> -24.7083 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --1.1703 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -4.6523 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.310177 - -> <SCORE.RESTR> -0.320052 - -> <SCORE.RESTR.CAVITY> -0.320052 - -> <SCORE.RESTR.norm> -0.00762029 - -> <SCORE.SYSTEM> -0.0433614 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.171024 - -> <SCORE.SYSTEM.POLAR> --0.0132368 - -> <SCORE.SYSTEM.VDW> -0.00285449 - -> <SCORE.SYSTEM.norm> -0.00103242 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.15688 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -4.3489 2.6898 0.1668 O 0 0 0 0 0 0 - -3.4488 2.8857 -0.1264 H 0 0 0 0 0 0 - -4.3330 1.5421 1.0180 C 0 0 0 0 0 0 - -3.7863 0.2931 0.3282 C 0 0 0 0 0 0 - -2.4313 0.4879 -0.0661 O 0 0 0 0 0 0 - -3.7152 -0.9409 1.2136 C 0 0 0 0 0 0 - -5.0549 -1.3967 1.4152 O 0 0 0 0 0 0 - -2.8295 -1.8090 0.3398 C 0 0 0 0 0 0 - -3.5040 -2.2513 -0.8428 O 0 0 0 0 0 0 - -2.8632 -2.6426 -1.4526 H 0 0 0 0 0 0 - -1.7596 -0.7711 -0.0192 C 0 0 0 0 0 0 - -5.2338 -2.3750 2.3992 C 0 0 0 0 0 0 - -6.6307 -2.9931 2.2502 C 0 0 0 0 0 0 - -7.6638 -1.9240 2.2445 N 0 3 0 0 0 0 - -7.5920 -1.3917 1.3904 H 0 0 0 0 0 0 - -8.5808 -2.3416 2.3042 H 0 0 0 0 0 0 - -7.5200 -1.3134 3.0351 H 0 0 0 0 0 0 - -6.8905 -4.0254 3.3521 C 0 0 0 0 0 0 - -6.0879 -5.1768 3.1269 O 0 0 0 0 0 0 - -6.4178 -5.9099 3.6641 H 0 0 0 0 0 0 - -6.5816 -3.4465 4.7362 C 0 0 0 0 0 0 - -7.5274 -2.4393 5.0727 O 0 0 0 0 0 0 - -8.4212 -2.7650 4.8980 H 0 0 0 0 0 0 - -5.1723 -2.8610 4.7448 C 0 0 0 0 0 0 - -5.0555 -1.8621 3.7130 O 0 0 0 0 0 0 - -4.8002 -2.2144 6.0674 C 0 0 0 0 0 0 - -4.9576 -3.1498 7.2032 N 0 3 0 0 0 0 - -4.6755 -2.6926 8.0570 H 0 0 0 0 0 0 - -5.9240 -3.4303 7.2762 H 0 0 0 0 0 0 - -4.3811 -3.9636 7.0503 H 0 0 0 0 0 0 - 4.6073 3.2435 2.1556 C 0 0 0 0 0 0 - 1.3979 1.7773 1.0257 C 0 0 0 0 0 0 - 1.0074 2.7467 -0.0873 C 0 0 0 0 0 0 - 0.0105 2.1197 -0.9876 N 0 3 0 0 0 0 - -0.3456 2.8121 -1.6300 H 0 0 0 0 0 0 - 0.4482 1.3736 -1.5064 H 0 0 0 0 0 0 - -0.7504 1.7466 -0.4392 H 0 0 0 0 0 0 - 2.2369 3.1424 -0.8939 C 0 0 0 0 0 0 - 1.8743 4.1021 -1.8747 O 0 0 0 0 0 0 - 1.2119 3.7222 -2.4684 H 0 0 0 0 0 0 - 3.2968 3.7211 0.0408 C 0 0 0 0 0 0 - 4.4741 4.0290 -0.6944 O 0 0 0 0 0 0 - 4.7656 3.2448 -1.1792 H 0 0 0 0 0 0 - 4.8639 2.2614 3.2339 N 0 3 0 0 0 0 - 3.9851 1.9085 3.5838 H 0 0 0 0 0 0 - 5.4120 1.4970 2.8687 H 0 0 0 0 0 0 - 5.3686 2.7095 3.9833 H 0 0 0 0 0 0 - 3.6227 2.7040 1.1328 C 0 0 0 0 0 0 - 2.4224 2.3371 1.8430 O 0 0 0 0 0 0 - 1.5496 -3.5080 1.7046 C 0 0 0 0 0 0 - 1.3964 -4.6974 2.5736 N 0 3 0 0 0 0 - 2.2972 -5.1293 2.7145 H 0 0 0 0 0 0 - 1.0151 -4.4162 3.4649 H 0 0 0 0 0 0 - 0.7722 -5.3569 2.1341 H 0 0 0 0 0 0 - 2.7278 -2.6646 2.1786 C 0 0 0 0 0 0 - 2.8959 -1.4363 1.2952 C 0 0 0 0 0 0 - 4.0329 -0.6780 1.7976 N 0 3 0 0 0 0 - 4.8588 -1.2570 1.7774 H 0 0 0 0 0 0 - 4.1777 0.1355 1.2178 H 0 0 0 0 0 0 - 3.8497 -0.3865 2.7458 H 0 0 0 0 0 0 - 1.6220 -0.5953 1.3306 C 0 0 0 0 0 0 - 1.7790 0.5499 0.4703 O 0 0 0 0 0 0 - 0.4126 -1.4194 0.8677 C 0 0 0 0 0 0 - -0.7847 -0.6318 1.0120 O 0 0 0 0 0 0 - 0.2565 -2.6943 1.6929 C 0 0 0 0 0 0 - -0.7947 -3.4836 1.1523 O 0 0 0 0 0 0 - -0.8821 -4.2995 1.6642 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --176.22472682 - -> <CHROM.1> --59.92583532,62.11624132,-168.66238055,-166.09935496,168.49677554,-150.69448106 -69.54068304,-164.65487724,47.90358163,55.43165749,178.33524633,177.61782655 --48.81944109,-154.48595609,171.29049517,-60.17413262,-54.20922468,-46.42834524 -58.93044052,-132.57233659,141.55238942,56.69204206,-1.28646714,-0.56251414 -1.65939329,2.57597552,0.03014403,2.55432494 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --6.3229 - -> <SCORE.INTER> --9.80502 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --3.93327 - -> <SCORE.INTER.REPUL> -2.46398 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --23.1518 - -> <SCORE.INTER.norm> --0.233453 - -> <SCORE.INTRA> -3.16764 - -> <SCORE.INTRA.DIHEDRAL> -1.55473 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.564497 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -0.470985 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.07542 - -> <SCORE.RESTR> -0.507833 - -> <SCORE.RESTR.CAVITY> -0.507833 - -> <SCORE.RESTR.norm> -0.0120913 - -> <SCORE.SYSTEM> --0.193357 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.203562 - -> <SCORE.SYSTEM.VDW> --0.295137 - -> <SCORE.SYSTEM.norm> --0.00460373 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.150545 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -6.1392 -2.0607 2.0439 O 0 0 0 0 0 0 - -6.7724 -1.4673 2.4698 H 0 0 0 0 0 0 - -4.8825 -1.3948 1.9042 C 0 0 0 0 0 0 - -3.8325 -2.2427 1.1878 C 0 0 0 0 0 0 - -2.8472 -1.4144 0.5774 O 0 0 0 0 0 0 - -3.0125 -3.1411 2.1000 C 0 0 0 0 0 0 - -3.8665 -4.2044 2.5284 O 0 0 0 0 0 0 - -1.9035 -3.5119 1.1333 C 0 0 0 0 0 0 - -2.3629 -4.3784 0.0905 O 0 0 0 0 0 0 - -2.5176 -5.2627 0.4506 H 0 0 0 0 0 0 - -1.6049 -2.1180 0.5686 C 0 0 0 0 0 0 - -4.7350 -3.9123 3.5855 C 0 0 0 0 0 0 - -3.9170 -3.4557 4.8011 C 0 0 0 0 0 0 - -2.8705 -4.4626 5.1194 N 0 3 0 0 0 0 - -2.7807 -4.5493 6.1205 H 0 0 0 0 0 0 - -3.1314 -5.3552 4.7268 H 0 0 0 0 0 0 - -1.9891 -4.1670 4.7264 H 0 0 0 0 0 0 - -4.8290 -3.1881 6.0028 C 0 0 0 0 0 0 - -5.5956 -2.0142 5.7686 O 0 0 0 0 0 0 - -5.0093 -1.2457 5.7442 H 0 0 0 0 0 0 - -5.7670 -4.3716 6.2595 C 0 0 0 0 0 0 - -5.0284 -5.4967 6.7185 O 0 0 0 0 0 0 - -4.4793 -5.8374 5.9988 H 0 0 0 0 0 0 - -6.5102 -4.7256 4.9745 C 0 0 0 0 0 0 - -5.5616 -5.0166 3.9297 O 0 0 0 0 0 0 - -7.4261 -5.9276 5.1239 C 0 0 0 0 0 0 - -8.2952 -6.1103 3.9402 N 0 3 0 0 0 0 - -7.7266 -6.3281 3.1359 H 0 0 0 0 0 0 - -8.9401 -6.8673 4.1102 H 0 0 0 0 0 0 - -8.8110 -5.2605 3.7680 H 0 0 0 0 0 0 - 0.9528 4.7921 0.9391 C 0 0 0 0 0 0 - -0.2680 1.3377 0.3872 C 0 0 0 0 0 0 - -1.0351 1.5027 -0.9225 C 0 0 0 0 0 0 - -1.2205 0.1860 -1.5780 N 0 3 0 0 0 0 - -0.3268 -0.2747 -1.6668 H 0 0 0 0 0 0 - -1.8381 -0.3834 -1.0199 H 0 0 0 0 0 0 - -1.6226 0.3200 -2.4941 H 0 0 0 0 0 0 - -0.2767 2.4312 -1.8615 C 0 0 0 0 0 0 - -1.0363 2.6379 -3.0426 O 0 0 0 0 0 0 - -0.5359 3.1954 -3.6545 H 0 0 0 0 0 0 - -0.0181 3.7643 -1.1631 C 0 0 0 0 0 0 - 0.7497 4.6120 -2.0077 O 0 0 0 0 0 0 - 0.2606 4.7818 -2.8244 H 0 0 0 0 0 0 - 0.9767 4.5249 2.3955 N 0 3 0 0 0 0 - 1.0897 3.5342 2.5541 H 0 0 0 0 0 0 - 1.7470 5.0230 2.8159 H 0 0 0 0 0 0 - 0.1102 4.8348 2.8081 H 0 0 0 0 0 0 - 0.7363 3.5175 0.1420 C 0 0 0 0 0 0 - -0.0056 2.6073 0.9791 O 0 0 0 0 0 0 - 2.7097 -2.5935 2.2847 C 0 0 0 0 0 0 - 3.1956 -3.4255 3.4094 N 0 3 0 0 0 0 - 2.8980 -3.0175 4.2828 H 0 0 0 0 0 0 - 2.8162 -4.3573 3.3271 H 0 0 0 0 0 0 - 4.2031 -3.4695 3.3846 H 0 0 0 0 0 0 - 3.3745 -1.2221 2.3260 C 0 0 0 0 0 0 - 2.8825 -0.3545 1.1761 C 0 0 0 0 0 0 - 3.5532 0.9344 1.2713 N 0 3 0 0 0 0 - 3.3710 1.3424 2.1757 H 0 0 0 0 0 0 - 4.5475 0.8060 1.1539 H 0 0 0 0 0 0 - 3.2061 1.5478 0.5496 H 0 0 0 0 0 0 - 1.3673 -0.1878 1.2652 C 0 0 0 0 0 0 - 0.9063 0.6108 0.1579 O 0 0 0 0 0 0 - 0.6667 -1.5533 1.2362 C 0 0 0 0 0 0 - -0.7488 -1.3673 1.4268 O 0 0 0 0 0 0 - 1.1877 -2.4719 2.3387 C 0 0 0 0 0 0 - 0.6046 -3.7605 2.1974 O 0 0 0 0 0 0 - 0.9321 -4.3417 2.8976 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --60.38919772 - -> <CHROM.1> --177.72511284,155.39994550,-80.84948043,-58.05287000,-72.90081294,-158.31878324 --141.54980607,-66.50989952,-69.06066266,170.56077848,64.83452741,149.03422613 -14.93692629,-149.83364568,-52.84577164,-177.46926028,60.83813239,65.12991792 --56.87028775,-152.54029452,135.85877216,58.00795197,-1.72431076,-1.35924644 -1.94661927,2.24811280,0.02605855,2.52175119 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --4.84058 - -> <SCORE.INTER> --15.0972 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --4.29323 - -> <SCORE.INTER.REPUL> -1.80693 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --23.9349 - -> <SCORE.INTER.norm> --0.359457 - -> <SCORE.INTRA> -9.53977 - -> <SCORE.INTRA.DIHEDRAL> -7.32162 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.539361 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -4.04514 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.227137 - -> <SCORE.RESTR> -0.819638 - -> <SCORE.RESTR.CAVITY> -0.819638 - -> <SCORE.RESTR.norm> -0.0195152 - -> <SCORE.SYSTEM> --0.10278 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.136826 - -> <SCORE.SYSTEM.VDW> --0.171193 - -> <SCORE.SYSTEM.norm> --0.00244714 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.115252 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 1.8776 -5.8050 2.0603 O 0 0 0 0 0 0 - 2.2263 -5.6516 1.1719 H 0 0 0 0 0 0 - 1.6010 -4.5505 2.6863 C 0 0 0 0 0 0 - 1.0885 -3.4941 1.7085 C 0 0 0 0 0 0 - -0.3168 -3.6263 1.5154 O 0 0 0 0 0 0 - 1.2385 -2.0593 2.1886 C 0 0 0 0 0 0 - 2.6285 -1.7324 2.1222 O 0 0 0 0 0 0 - 0.3339 -1.3760 1.1804 C 0 0 0 0 0 0 - 0.8948 -1.3768 -0.1366 O 0 0 0 0 0 0 - 0.1829 -1.3463 -0.7906 H 0 0 0 0 0 0 - -0.8613 -2.3342 1.2460 C 0 0 0 0 0 0 - 3.0149 -0.5439 2.7510 C 0 0 0 0 0 0 - 2.6118 0.6479 1.8722 C 0 0 0 0 0 0 - 3.1479 0.4721 0.4967 N 0 3 0 0 0 0 - 4.1281 0.2380 0.5452 H 0 0 0 0 0 0 - 2.6473 -0.2713 0.0326 H 0 0 0 0 0 0 - 3.0319 1.3305 -0.0215 H 0 0 0 0 0 0 - 3.0765 1.9677 2.4965 C 0 0 0 0 0 0 - 2.3032 2.2459 3.6563 O 0 0 0 0 0 0 - 2.5264 3.1258 3.9892 H 0 0 0 0 0 0 - 4.5608 1.9101 2.8703 C 0 0 0 0 0 0 - 5.3639 1.8613 1.6977 O 0 0 0 0 0 0 - 5.3545 2.7259 1.2642 H 0 0 0 0 0 0 - 4.8253 0.6801 3.7340 C 0 0 0 0 0 0 - 4.4084 -0.5060 3.0302 O 0 0 0 0 0 0 - 6.2877 0.5136 4.1077 C 0 0 0 0 0 0 - 7.1195 0.1550 2.9376 N 0 3 0 0 0 0 - 8.0825 0.3897 3.1249 H 0 0 0 0 0 0 - 7.0435 -0.8357 2.7621 H 0 0 0 0 0 0 - 6.7992 0.6660 2.1287 H 0 0 0 0 0 0 - -7.5121 -5.4953 3.3368 C 0 0 0 0 0 0 - -4.8485 -3.3804 4.8064 C 0 0 0 0 0 0 - -4.1817 -4.3681 5.7607 C 0 0 0 0 0 0 - -2.8204 -3.9001 6.1150 N 0 3 0 0 0 0 - -2.6682 -2.9815 5.7253 H 0 0 0 0 0 0 - -2.7297 -3.8587 7.1186 H 0 0 0 0 0 0 - -2.1364 -4.5417 5.7416 H 0 0 0 0 0 0 - -4.0896 -5.7431 5.1127 C 0 0 0 0 0 0 - -3.5395 -6.6691 6.0371 O 0 0 0 0 0 0 - -2.6679 -6.3615 6.3220 H 0 0 0 0 0 0 - -5.4812 -6.1977 4.6786 C 0 0 0 0 0 0 - -5.3947 -7.4498 4.0106 O 0 0 0 0 0 0 - -6.2820 -7.8178 3.8996 H 0 0 0 0 0 0 - -8.4189 -5.5209 4.5073 N 0 3 0 0 0 0 - -9.3200 -5.8799 4.2271 H 0 0 0 0 0 0 - -8.0276 -6.1152 5.2227 H 0 0 0 0 0 0 - -8.5272 -4.5856 4.8688 H 0 0 0 0 0 0 - -6.0884 -5.1551 3.7419 C 0 0 0 0 0 0 - -6.1214 -3.8666 4.3887 O 0 0 0 0 0 0 - -4.4285 0.3307 1.2908 C 0 0 0 0 0 0 - -4.3654 1.7414 0.8445 N 0 3 0 0 0 0 - -3.8065 1.8046 0.0070 H 0 0 0 0 0 0 - -5.2982 2.0756 0.6523 H 0 0 0 0 0 0 - -3.9492 2.3055 1.5700 H 0 0 0 0 0 0 - -5.2615 0.2234 2.5631 C 0 0 0 0 0 0 - -5.3332 -1.2220 3.0351 C 0 0 0 0 0 0 - -6.1400 -1.2560 4.2467 N 0 3 0 0 0 0 - -6.1452 -2.1927 4.6212 H 0 0 0 0 0 0 - -5.7495 -0.6227 4.9290 H 0 0 0 0 0 0 - -7.0842 -0.9753 4.0295 H 0 0 0 0 0 0 - -3.9255 -1.7492 3.3031 C 0 0 0 0 0 0 - -4.0003 -3.1259 3.7221 O 0 0 0 0 0 0 - -3.0562 -1.6460 2.0423 C 0 0 0 0 0 0 - -1.7104 -2.0521 2.3563 O 0 0 0 0 0 0 - -3.0186 -0.2174 1.5052 C 0 0 0 0 0 0 - -2.3084 -0.1920 0.2741 O 0 0 0 0 0 0 - -1.3644 -0.0739 0.4482 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --158.67072793 - -> <CHROM.1> -35.39233749,84.11315012,-168.57579221,-76.55110175,152.81294473,-128.39461688 --49.30582816,-173.45142449,72.33846365,-69.24411718,158.73510220,62.71931348 --171.75220889,-138.05795331,5.95114200,-58.06080588,168.50482237,179.53937402 --175.67290349,-53.75949982,164.90607754,150.16440332,-1.09182153,-2.00646055 -2.89419120,-0.47730171,0.00784069,2.76661856 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --4.82366 - -> <SCORE.INTER> --22.6902 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --7.32078 - -> <SCORE.INTER.REPUL> -3.20455 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --28.2223 - -> <SCORE.INTER.norm> --0.540244 - -> <SCORE.INTRA> -16.8447 - -> <SCORE.INTRA.DIHEDRAL> -11.6461 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --1.42047 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -15.8513 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.401065 - -> <SCORE.RESTR> -0.333165 - -> <SCORE.RESTR.CAVITY> -0.333165 - -> <SCORE.RESTR.norm> -0.00793251 - -> <SCORE.SYSTEM> -0.688684 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -2.08087 - -> <SCORE.SYSTEM.VDW> --0.35175 - -> <SCORE.SYSTEM.norm> -0.0163972 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.114849 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 0.4467 4.9276 2.1462 O 0 0 0 0 0 0 - 1.3336 5.2524 1.9403 H 0 0 0 0 0 0 - -0.3175 4.8345 0.9423 C 0 0 0 0 0 0 - 0.1480 3.7056 0.0239 C 0 0 0 0 0 0 - 1.5670 3.7124 -0.1031 O 0 0 0 0 0 0 - -0.1466 2.3059 0.5395 C 0 0 0 0 0 0 - -1.5548 2.0948 0.4140 O 0 0 0 0 0 0 - 0.7426 1.5146 -0.4013 C 0 0 0 0 0 0 - 0.2462 1.5169 -1.7439 O 0 0 0 0 0 0 - 0.3079 2.4104 -2.1092 H 0 0 0 0 0 0 - 2.0110 2.3707 -0.3056 C 0 0 0 0 0 0 - -1.9609 0.7871 0.1274 C 0 0 0 0 0 0 - -3.4939 0.7319 0.0812 C 0 0 0 0 0 0 - -4.0628 1.2969 1.3332 N 0 3 0 0 0 0 - -3.8131 0.7066 2.1123 H 0 0 0 0 0 0 - -3.6937 2.2244 1.4823 H 0 0 0 0 0 0 - -5.0680 1.3434 1.2545 H 0 0 0 0 0 0 - -3.9809 -0.6996 -0.1663 C 0 0 0 0 0 0 - -3.6817 -1.0816 -1.5024 O 0 0 0 0 0 0 - -4.0644 -1.9511 -1.6824 H 0 0 0 0 0 0 - -3.3254 -1.6828 0.8083 C 0 0 0 0 0 0 - -3.7965 -1.4556 2.1307 O 0 0 0 0 0 0 - -4.7267 -1.7139 2.1905 H 0 0 0 0 0 0 - -1.8089 -1.5190 0.7604 C 0 0 0 0 0 0 - -1.4583 -0.1553 1.0657 O 0 0 0 0 0 0 - -1.0777 -2.4212 1.7389 C 0 0 0 0 0 0 - -1.8778 -2.6786 2.9568 N 0 3 0 0 0 0 - -1.2612 -2.9022 3.7232 H 0 0 0 0 0 0 - -2.4143 -1.8556 3.1868 H 0 0 0 0 0 0 - -2.5030 -3.4528 2.7904 H 0 0 0 0 0 0 - 6.6428 1.0183 2.3305 C 0 0 0 0 0 0 - 3.5378 -0.1057 4.0106 C 0 0 0 0 0 0 - 3.6138 0.6740 5.3211 C 0 0 0 0 0 0 - 2.2747 0.7478 5.9527 N 0 3 0 0 0 0 - 2.2565 0.1599 6.7730 H 0 0 0 0 0 0 - 2.0802 1.7012 6.2181 H 0 0 0 0 0 0 - 1.5755 0.4320 5.2967 H 0 0 0 0 0 0 - 4.1284 2.0839 5.0638 C 0 0 0 0 0 0 - 4.2681 2.7722 6.2972 O 0 0 0 0 0 0 - 3.4000 2.8696 6.7124 H 0 0 0 0 0 0 - 5.4745 2.0136 4.3460 C 0 0 0 0 0 0 - 5.9290 3.3256 4.0404 O 0 0 0 0 0 0 - 6.0624 3.8197 4.8609 H 0 0 0 0 0 0 - 7.5777 0.1768 3.1121 N 0 3 0 0 0 0 - 7.3785 -0.7977 2.9388 H 0 0 0 0 0 0 - 8.5260 0.3809 2.8343 H 0 0 0 0 0 0 - 7.4652 0.3734 4.0948 H 0 0 0 0 0 0 - 5.3228 1.2078 3.0572 C 0 0 0 0 0 0 - 4.8012 -0.1041 3.3511 O 0 0 0 0 0 0 - 3.7381 -1.3418 -0.4624 C 0 0 0 0 0 0 - 3.6735 -1.9094 -1.8288 N 0 3 0 0 0 0 - 3.7864 -2.9108 -1.7827 H 0 0 0 0 0 0 - 2.7791 -1.6905 -2.2422 H 0 0 0 0 0 0 - 4.4103 -1.5133 -2.3927 H 0 0 0 0 0 0 - 2.8515 -2.1486 0.4794 C 0 0 0 0 0 0 - 2.9063 -1.5747 1.8883 C 0 0 0 0 0 0 - 2.0439 -2.3872 2.7346 N 0 3 0 0 0 0 - 1.2347 -1.8490 3.0053 H 0 0 0 0 0 0 - 1.7482 -3.2071 2.2254 H 0 0 0 0 0 0 - 2.5517 -2.6689 3.5594 H 0 0 0 0 0 0 - 2.4409 -0.1206 1.8731 C 0 0 0 0 0 0 - 2.5225 0.4235 3.2048 O 0 0 0 0 0 0 - 3.3083 0.7188 0.9248 C 0 0 0 0 0 0 - 2.7798 2.0568 0.8536 O 0 0 0 0 0 0 - 3.3273 0.1296 -0.4835 C 0 0 0 0 0 0 - 4.2369 0.8636 -1.2925 O 0 0 0 0 0 0 - 5.1438 0.6170 -1.0641 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -45.56146026 - -> <CHROM.1> -70.48905541,-46.15213963,146.70684464,177.86002496,67.34863679,177.63600262 --65.73770582,-174.59486166,69.02314110,-31.21399892,-154.75518318,66.03853253 -84.02502119,173.21490807,108.71274910,-63.63027307,62.15329721,-47.15587534 --110.78336154,30.93078780,-101.68547456,-46.46928163,1.42164119,0.63686801 -1.58936090,0.16049785,-0.37666596,-0.00776439 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --3.98984 - -> <SCORE.INTER> --24.097 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.44531 - -> <SCORE.INTER.REPUL> -1.0081 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --25.0234 - -> <SCORE.INTER.norm> --0.573737 - -> <SCORE.INTRA> -19.2061 - -> <SCORE.INTRA.DIHEDRAL> -7.0101 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.874476 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -12.7278 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.457288 - -> <SCORE.RESTR> -0.504177 - -> <SCORE.RESTR.CAVITY> -0.504177 - -> <SCORE.RESTR.norm> -0.0120042 - -> <SCORE.SYSTEM> -0.396818 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -1.07972 - -> <SCORE.SYSTEM.POLAR> --0.0584503 - -> <SCORE.SYSTEM.VDW> -0.0556886 - -> <SCORE.SYSTEM.norm> -0.00944805 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.0949962 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 6.8317 0.4983 -0.7061 O 0 0 0 0 0 0 - 7.5485 0.4662 -1.3538 H 0 0 0 0 0 0 - 7.2951 1.1367 0.4855 C 0 0 0 0 0 0 - 6.2336 1.1985 1.5828 C 0 0 0 0 0 0 - 5.0223 1.7555 1.0808 O 0 0 0 0 0 0 - 5.7960 -0.1552 2.1191 C 0 0 0 0 0 0 - 6.8704 -0.6655 2.9119 O 0 0 0 0 0 0 - 4.5493 0.2779 2.8675 C 0 0 0 0 0 0 - 4.8594 1.0460 4.0350 O 0 0 0 0 0 0 - 5.2896 1.8718 3.7731 H 0 0 0 0 0 0 - 3.9279 1.1778 1.7929 C 0 0 0 0 0 0 - 7.1684 0.0446 4.0799 C 0 0 0 0 0 0 - 8.6432 -0.1752 4.4434 C 0 0 0 0 0 0 - 8.9410 -1.6303 4.5099 N 0 3 0 0 0 0 - 8.6365 -1.9954 5.3998 H 0 0 0 0 0 0 - 8.4539 -2.1081 3.7661 H 0 0 0 0 0 0 - 9.9348 -1.7750 4.4087 H 0 0 0 0 0 0 - 8.9933 0.5348 5.7551 C 0 0 0 0 0 0 - 8.9986 1.9414 5.5503 O 0 0 0 0 0 0 - 9.2396 2.3863 6.3743 H 0 0 0 0 0 0 - 7.9932 0.1801 6.8598 C 0 0 0 0 0 0 - 8.1367 -1.1834 7.2369 O 0 0 0 0 0 0 - 7.5882 -1.3628 8.0131 H 0 0 0 0 0 0 - 6.5719 0.4373 6.3672 C 0 0 0 0 0 0 - 6.3292 -0.3224 5.1672 O 0 0 0 0 0 0 - 5.5083 0.0604 7.3835 C 0 0 0 0 0 0 - 4.1631 0.5192 6.9712 N 0 3 0 0 0 0 - 4.0967 0.5047 5.9647 H 0 0 0 0 0 0 - 3.4641 -0.0942 7.3625 H 0 0 0 0 0 0 - 4.0119 1.4591 7.3054 H 0 0 0 0 0 0 - -1.0743 3.5393 -3.1218 C 0 0 0 0 0 0 - 1.4537 2.4312 -0.6503 C 0 0 0 0 0 0 - 1.8923 3.7685 -0.0585 C 0 0 0 0 0 0 - 2.5488 3.5583 1.2539 N 0 3 0 0 0 0 - 3.5069 3.2753 1.1096 H 0 0 0 0 0 0 - 2.5280 4.4175 1.7817 H 0 0 0 0 0 0 - 2.0584 2.8383 1.7639 H 0 0 0 0 0 0 - 0.6881 4.6833 0.1207 C 0 0 0 0 0 0 - 1.1185 5.9488 0.5979 O 0 0 0 0 0 0 - 1.3885 5.8699 1.5233 H 0 0 0 0 0 0 - -0.0351 4.8435 -1.2146 C 0 0 0 0 0 0 - -1.1999 5.6402 -1.0414 O 0 0 0 0 0 0 - -1.7647 5.5591 -1.8221 H 0 0 0 0 0 0 - -0.1310 4.0523 -4.1416 N 0 3 0 0 0 0 - 0.6656 3.4352 -4.2039 H 0 0 0 0 0 0 - -0.5945 4.0948 -5.0369 H 0 0 0 0 0 0 - 0.1785 4.9754 -3.8787 H 0 0 0 0 0 0 - -0.4271 3.4675 -1.7497 C 0 0 0 0 0 0 - 0.7410 2.6303 -1.8683 O 0 0 0 0 0 0 - 0.7456 -2.3133 1.6141 C 0 0 0 0 0 0 - 0.8910 -3.7870 1.5980 N 0 3 0 0 0 0 - -0.0102 -4.2156 1.7465 H 0 0 0 0 0 0 - 1.2592 -4.0791 0.7047 H 0 0 0 0 0 0 - 1.5233 -4.0706 2.3311 H 0 0 0 0 0 0 - -0.3206 -1.8839 0.6125 C 0 0 0 0 0 0 - -0.4794 -0.3700 0.6165 C 0 0 0 0 0 0 - -1.5081 -0.0269 -0.3552 N 0 3 0 0 0 0 - -1.5057 0.9699 -0.5098 H 0 0 0 0 0 0 - -1.3215 -0.5032 -1.2254 H 0 0 0 0 0 0 - -2.4101 -0.3106 -0.0037 H 0 0 0 0 0 0 - 0.8498 0.2906 0.2585 C 0 0 0 0 0 0 - 0.6982 1.7232 0.2921 O 0 0 0 0 0 0 - 1.9494 -0.1295 1.2437 C 0 0 0 0 0 0 - 3.2085 0.4256 0.8183 O 0 0 0 0 0 0 - 2.0875 -1.6483 1.3121 C 0 0 0 0 0 0 - 3.0254 -1.9944 2.3227 O 0 0 0 0 0 0 - 3.2967 -2.9158 2.2097 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --54.81256484 - -> <CHROM.1> --178.47685089,-51.71890743,65.87529783,-153.67072351,64.11095529,-172.45488740 --80.66116055,-178.71023505,172.31381244,170.79580857,31.91088395,64.12113857 -60.50499769,-146.00321432,80.64949872,-72.37114653,-166.05394020,-53.87602049 --168.67903607,-145.68608780,126.99185976,73.23503384,3.56661820,0.99401446 -1.88427844,-0.54632989,-0.56079882,-0.41361352 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --3.95551 - -> <SCORE.INTER> --11.1113 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --4.04582 - -> <SCORE.INTER.REPUL> -0.505818 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --14.2846 - -> <SCORE.INTER.norm> --0.264555 - -> <SCORE.INTRA> -6.27371 - -> <SCORE.INTRA.DIHEDRAL> -4.92926 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --1.50873 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.0669969 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -8.60378 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.149374 - -> <SCORE.RESTR> -0.860915 - -> <SCORE.RESTR.CAVITY> -0.860915 - -> <SCORE.RESTR.norm> -0.020498 - -> <SCORE.SYSTEM> -0.0211927 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.263095 - -> <SCORE.SYSTEM.VDW> --0.110355 - -> <SCORE.SYSTEM.norm> -0.000504588 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.0941788 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 3.2818 -4.5415 2.1864 O 0 0 0 0 0 0 - 3.8879 -3.7885 2.1786 H 0 0 0 0 0 0 - 1.9675 -4.0912 2.5209 C 0 0 0 0 0 0 - 1.4251 -3.0495 1.5434 C 0 0 0 0 0 0 - 0.0268 -3.2304 1.3394 O 0 0 0 0 0 0 - 1.5209 -1.6123 2.0300 C 0 0 0 0 0 0 - 2.8989 -1.2363 1.9751 O 0 0 0 0 0 0 - 0.6000 -0.9573 1.0177 C 0 0 0 0 0 0 - 1.1702 -0.9330 -0.2951 O 0 0 0 0 0 0 - 1.3866 -1.8348 -0.5697 H 0 0 0 0 0 0 - -0.5610 -1.9573 1.0709 C 0 0 0 0 0 0 - 3.4844 -0.8542 3.1868 C 0 0 0 0 0 0 - 3.0244 0.5653 3.5458 C 0 0 0 0 0 0 - 3.2885 1.4895 2.4116 N 0 3 0 0 0 0 - 3.0090 1.0498 1.5476 H 0 0 0 0 0 0 - 2.7620 2.3408 2.5412 H 0 0 0 0 0 0 - 4.2739 1.7053 2.3763 H 0 0 0 0 0 0 - 3.6961 1.0463 4.8361 C 0 0 0 0 0 0 - 3.1686 0.3301 5.9449 O 0 0 0 0 0 0 - 2.2214 0.5081 6.0225 H 0 0 0 0 0 0 - 5.2143 0.8525 4.7745 C 0 0 0 0 0 0 - 5.7867 1.7365 3.8190 O 0 0 0 0 0 0 - 6.7397 1.5799 3.7650 H 0 0 0 0 0 0 - 5.5326 -0.5930 4.4028 C 0 0 0 0 0 0 - 4.9040 -0.9212 3.1485 O 0 0 0 0 0 0 - 7.0207 -0.8626 4.2658 C 0 0 0 0 0 0 - 7.6928 -0.9333 5.5823 N 0 3 0 0 0 0 - 7.3700 -1.7484 6.0813 H 0 0 0 0 0 0 - 8.6907 -0.9957 5.4474 H 0 0 0 0 0 0 - 7.4759 -0.1043 6.1149 H 0 0 0 0 0 0 - -5.7825 -0.3945 3.2866 C 0 0 0 0 0 0 - -4.5607 -0.8393 -0.1828 C 0 0 0 0 0 0 - -4.5426 0.6057 -0.6756 C 0 0 0 0 0 0 - -3.6637 0.7319 -1.8627 N 0 3 0 0 0 0 - -3.7786 1.6480 -2.2708 H 0 0 0 0 0 0 - -2.7025 0.6062 -1.5843 H 0 0 0 0 0 0 - -3.9121 0.0274 -2.5417 H 0 0 0 0 0 0 - -4.0388 1.5294 0.4253 C 0 0 0 0 0 0 - -4.1000 2.8762 -0.0182 O 0 0 0 0 0 0 - -3.3888 3.3847 0.3954 H 0 0 0 0 0 0 - -4.8961 1.3486 1.6760 C 0 0 0 0 0 0 - -4.3897 2.1566 2.7306 O 0 0 0 0 0 0 - -4.7647 3.0454 2.6641 H 0 0 0 0 0 0 - -5.5846 -1.7638 3.8148 N 0 3 0 0 0 0 - -6.2705 -1.9503 4.5318 H 0 0 0 0 0 0 - -5.6905 -2.4315 3.0658 H 0 0 0 0 0 0 - -4.6587 -1.8419 4.2069 H 0 0 0 0 0 0 - -4.8782 -0.1194 2.0979 C 0 0 0 0 0 0 - -5.3301 -0.9531 1.0114 O 0 0 0 0 0 0 - -3.9589 -4.4406 2.7557 C 0 0 0 0 0 0 - -3.8421 -5.7438 3.4495 N 0 3 0 0 0 0 - -3.8231 -5.5934 4.4469 H 0 0 0 0 0 0 - -4.6335 -6.3236 3.2119 H 0 0 0 0 0 0 - -2.9910 -6.2028 3.1621 H 0 0 0 0 0 0 - -4.3151 -4.6607 1.2898 C 0 0 0 0 0 0 - -4.4363 -3.3287 0.5630 C 0 0 0 0 0 0 - -4.7779 -3.6073 -0.8247 N 0 3 0 0 0 0 - -5.0965 -2.7597 -1.2694 H 0 0 0 0 0 0 - -3.9633 -3.9558 -1.3085 H 0 0 0 0 0 0 - -5.5102 -4.3002 -0.8577 H 0 0 0 0 0 0 - -3.1167 -2.5664 0.6565 C 0 0 0 0 0 0 - -3.2485 -1.2952 -0.0092 O 0 0 0 0 0 0 - -2.7234 -2.3364 2.1223 C 0 0 0 0 0 0 - -1.4276 -1.7098 2.1759 O 0 0 0 0 0 0 - -2.6586 -3.6509 2.8960 C 0 0 0 0 0 0 - -2.4146 -3.3810 4.2701 O 0 0 0 0 0 0 - -1.4886 -3.1291 4.3904 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -64.78474515 - -> <CHROM.1> -59.22056170,143.37290049,-120.16845730,-76.31415027,57.04529090,-81.68865823 -44.21799559,-62.05593974,-177.79012486,74.76636570,67.18330110,-170.74314340 --173.56875415,170.36167975,170.59282162,-148.76827562,86.06378009,-166.80095880 -165.45351070,20.27213169,-26.56786353,162.95070954,-0.52912411,-1.21154117 -2.17251929,-0.05303609,0.29516573,3.00577664 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --2.87581 - -> <SCORE.INTER> --22.1253 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --4.84639 - -> <SCORE.INTER.REPUL> -0.657658 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --23.3359 - -> <SCORE.INTER.norm> --0.526794 - -> <SCORE.INTRA> -19.0602 - -> <SCORE.INTRA.DIHEDRAL> -12.9333 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -1.02364 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -9.11313 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.453813 - -> <SCORE.RESTR> -0.0197305 - -> <SCORE.RESTR.CAVITY> -0.0197305 - -> <SCORE.RESTR.norm> -0.000469773 - -> <SCORE.SYSTEM> -0.169645 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.244244 - -> <SCORE.SYSTEM.VDW> -0.0475227 - -> <SCORE.SYSTEM.norm> -0.00403916 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.0684716 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 6.5248 1.7270 0.4765 O 0 0 0 0 0 0 - 6.4448 1.2734 1.3264 H 0 0 0 0 0 0 - 5.3123 1.5691 -0.2632 C 0 0 0 0 0 0 - 4.0665 1.5765 0.6214 C 0 0 0 0 0 0 - 2.9336 1.1020 -0.1004 O 0 0 0 0 0 0 - 4.1320 0.6401 1.8173 C 0 0 0 0 0 0 - 5.0445 1.2136 2.7563 O 0 0 0 0 0 0 - 2.6656 0.6497 2.2067 C 0 0 0 0 0 0 - 2.2603 1.9083 2.7551 O 0 0 0 0 0 0 - 2.9812 2.2767 3.2844 H 0 0 0 0 0 0 - 2.0494 0.4564 0.8161 C 0 0 0 0 0 0 - 4.6859 1.1171 4.1052 C 0 0 0 0 0 0 - 4.7864 2.5033 4.7560 C 0 0 0 0 0 0 - 6.1330 3.0847 4.5130 N 0 3 0 0 0 0 - 6.8077 2.6317 5.1109 H 0 0 0 0 0 0 - 6.3914 2.9439 3.5475 H 0 0 0 0 0 0 - 6.1138 4.0734 4.7154 H 0 0 0 0 0 0 - 4.4638 2.4282 6.2519 C 0 0 0 0 0 0 - 3.0765 2.1744 6.4292 O 0 0 0 0 0 0 - 2.8445 1.3386 6.0020 H 0 0 0 0 0 0 - 5.2793 1.3284 6.9388 C 0 0 0 0 0 0 - 6.6564 1.6814 6.9706 O 0 0 0 0 0 0 - 7.1384 1.0504 7.5229 H 0 0 0 0 0 0 - 5.0967 0.0109 6.1907 C 0 0 0 0 0 0 - 5.4841 0.1773 4.8129 O 0 0 0 0 0 0 - 5.9155 -1.1275 6.7735 C 0 0 0 0 0 0 - 5.5958 -1.3646 8.1988 N 0 3 0 0 0 0 - 6.0656 -2.1997 8.5143 H 0 0 0 0 0 0 - 5.9056 -0.5772 8.7483 H 0 0 0 0 0 0 - 4.5989 -1.4782 8.3048 H 0 0 0 0 0 0 - -4.9416 -0.1766 1.4250 C 0 0 0 0 0 0 - -1.7755 -0.3476 -0.4915 C 0 0 0 0 0 0 - -1.6670 1.0848 -1.0086 C 0 0 0 0 0 0 - -0.2707 1.3818 -1.4082 N 0 3 0 0 0 0 - -0.0414 0.8617 -2.2424 H 0 0 0 0 0 0 - -0.1760 2.3691 -1.5911 H 0 0 0 0 0 0 - 0.3563 1.1162 -0.6630 H 0 0 0 0 0 0 - -2.1022 2.0668 0.0710 C 0 0 0 0 0 0 - -2.0710 3.3880 -0.4466 O 0 0 0 0 0 0 - -2.3330 4.0116 0.2448 H 0 0 0 0 0 0 - -3.5135 1.7191 0.5391 C 0 0 0 0 0 0 - -3.9008 2.5883 1.5955 O 0 0 0 0 0 0 - -4.8623 2.5655 1.6954 H 0 0 0 0 0 0 - -5.2519 0.1959 2.8243 N 0 3 0 0 0 0 - -4.5246 -0.1492 3.4336 H 0 0 0 0 0 0 - -5.3061 1.2006 2.9004 H 0 0 0 0 0 0 - -6.1355 -0.2100 3.0920 H 0 0 0 0 0 0 - -3.5466 0.2713 1.0250 C 0 0 0 0 0 0 - -3.0939 -0.6131 -0.0202 O 0 0 0 0 0 0 - 0.9111 -4.1833 1.9139 C 0 0 0 0 0 0 - 1.5439 -5.5223 1.9167 N 0 3 0 0 0 0 - 2.3782 -5.4989 2.4834 H 0 0 0 0 0 0 - 0.8982 -6.1988 2.2966 H 0 0 0 0 0 0 - 1.7857 -5.7820 0.9724 H 0 0 0 0 0 0 - -0.4336 -4.2439 1.1983 C 0 0 0 0 0 0 - -1.0950 -2.8729 1.1857 C 0 0 0 0 0 0 - -2.3694 -2.9989 0.4927 N 0 3 0 0 0 0 - -2.8974 -3.7585 0.8951 H 0 0 0 0 0 0 - -2.8904 -2.1395 0.5871 H 0 0 0 0 0 0 - -2.2032 -3.1855 -0.4846 H 0 0 0 0 0 0 - -0.1883 -1.8675 0.4797 C 0 0 0 0 0 0 - -0.8086 -0.5670 0.4970 O 0 0 0 0 0 0 - 1.1801 -1.7894 1.1708 C 0 0 0 0 0 0 - 2.0438 -0.9138 0.4212 O 0 0 0 0 0 0 - 1.8406 -3.1630 1.2588 C 0 0 0 0 0 0 - 3.0418 -3.0643 2.0124 O 0 0 0 0 0 0 - 3.6443 -2.4435 1.5801 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -68.53446376 - -> <CHROM.1> -35.69646792,-166.04610844,140.25308405,-129.35742783,-36.31982696,-177.98873938 --75.28940221,59.51211854,171.31687546,57.72794815,172.55622736,-85.06074557 --53.28678272,-141.71297883,69.97457696,-179.03318076,161.89773052,-173.40018378 -51.70836063,-81.64058945,92.07050401,177.88201334,1.58011058,0.09522399,2.25859671 -0.08722045,-0.53359995,-0.06831042 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --0.563827 - -> <SCORE.INTER> --11.3424 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.95681 - -> <SCORE.INTER.REPUL> -0.71406 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --9.05954 - -> <SCORE.INTER.norm> --0.270057 - -> <SCORE.INTRA> -10.4368 - -> <SCORE.INTRA.DIHEDRAL> -11.8527 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.737543 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -7.01808 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.248495 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.341784 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.476237 - -> <SCORE.SYSTEM.VDW> -0.103666 - -> <SCORE.SYSTEM.norm> -0.00813771 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.0134245 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.4590 -2.0693 0.6676 O 0 0 0 0 0 0 - 1.7577 -1.8792 0.0301 H 0 0 0 0 0 0 - 3.6014 -1.2630 0.3730 C 0 0 0 0 0 0 - 3.3242 0.2347 0.4950 C 0 0 0 0 0 0 - 2.3343 0.6418 -0.4451 O 0 0 0 0 0 0 - 2.7327 0.6639 1.8282 C 0 0 0 0 0 0 - 3.7744 0.5756 2.8031 O 0 0 0 0 0 0 - 2.2789 2.0607 1.4477 C 0 0 0 0 0 0 - 3.3818 2.9491 1.2390 O 0 0 0 0 0 0 - 3.0491 3.8293 1.0149 H 0 0 0 0 0 0 - 1.6029 1.7348 0.1107 C 0 0 0 0 0 0 - 5.0024 1.1448 2.4493 C 0 0 0 0 0 0 - 6.0254 0.0278 2.2018 C 0 0 0 0 0 0 - 6.0801 -0.8833 3.3753 N 0 3 0 0 0 0 - 5.9477 -0.3500 4.2215 H 0 0 0 0 0 0 - 5.3508 -1.5768 3.2975 H 0 0 0 0 0 0 - 6.9788 -1.3418 3.4032 H 0 0 0 0 0 0 - 7.4031 0.6128 1.8746 C 0 0 0 0 0 0 - 7.3748 1.2092 0.5846 O 0 0 0 0 0 0 - 8.2580 1.5315 0.3590 H 0 0 0 0 0 0 - 7.8216 1.6569 2.9144 C 0 0 0 0 0 0 - 8.0767 1.0326 4.1663 O 0 0 0 0 0 0 - 7.2382 0.7854 4.5802 H 0 0 0 0 0 0 - 6.7177 2.6994 3.0678 C 0 0 0 0 0 0 - 5.4845 2.0503 3.4336 O 0 0 0 0 0 0 - 7.0262 3.7477 4.1223 C 0 0 0 0 0 0 - 8.2394 4.5266 3.7887 N 0 3 0 0 0 0 - 8.0971 5.0135 2.9167 H 0 0 0 0 0 0 - 8.4211 5.1961 4.5212 H 0 0 0 0 0 0 - 9.0263 3.9012 3.7009 H 0 0 0 0 0 0 - -0.4134 -2.7667 1.4534 C 0 0 0 0 0 0 - -2.6811 -0.3250 -0.1660 C 0 0 0 0 0 0 - -4.0404 -0.9711 0.0904 C 0 0 0 0 0 0 - -5.1213 0.0331 -0.0533 N 0 3 0 0 0 0 - -6.0164 -0.4144 0.0786 H 0 0 0 0 0 0 - -5.0022 0.7568 0.6390 H 0 0 0 0 0 0 - -5.0815 0.4406 -0.9760 H 0 0 0 0 0 0 - -4.0843 -1.5620 1.4933 C 0 0 0 0 0 0 - -5.3228 -2.2265 1.6914 O 0 0 0 0 0 0 - -6.0412 -1.5790 1.6834 H 0 0 0 0 0 0 - -2.9275 -2.5428 1.6711 C 0 0 0 0 0 0 - -2.9204 -3.0467 3.0005 O 0 0 0 0 0 0 - -2.8421 -2.3113 3.6235 H 0 0 0 0 0 0 - 0.4802 -2.4245 2.5835 N 0 3 0 0 0 0 - 0.2233 -2.9703 3.3930 H 0 0 0 0 0 0 - 1.4355 -2.6277 2.3301 H 0 0 0 0 0 0 - 0.3904 -1.4430 2.7975 H 0 0 0 0 0 0 - -1.6072 -1.8305 1.3833 C 0 0 0 0 0 0 - -1.6297 -1.2604 0.0589 O 0 0 0 0 0 0 - -1.1490 3.3236 -2.5068 C 0 0 0 0 0 0 - -0.6056 4.5063 -3.2133 N 0 3 0 0 0 0 - -0.2198 5.1519 -2.5409 H 0 0 0 0 0 0 - 0.1189 4.2132 -3.8521 H 0 0 0 0 0 0 - -1.3451 4.9593 -3.7288 H 0 0 0 0 0 0 - -2.4511 3.6896 -1.8033 C 0 0 0 0 0 0 - -3.0204 2.4830 -1.0703 C 0 0 0 0 0 0 - -4.2579 2.8968 -0.4242 N 0 3 0 0 0 0 - -5.0449 2.5454 -0.9484 H 0 0 0 0 0 0 - -4.2871 2.5279 0.5150 H 0 0 0 0 0 0 - -4.2988 3.9042 -0.3908 H 0 0 0 0 0 0 - -2.0110 1.9789 -0.0415 C 0 0 0 0 0 0 - -2.5458 0.8203 0.6278 O 0 0 0 0 0 0 - -0.6829 1.6104 -0.7171 C 0 0 0 0 0 0 - 0.2778 1.2396 0.2900 O 0 0 0 0 0 0 - -0.1190 2.7823 -1.5167 C 0 0 0 0 0 0 - 1.0403 2.3605 -2.2229 O 0 0 0 0 0 0 - 1.4319 3.1165 -2.6817 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -58.36825330 - -> <CHROM.1> -62.38535959,-62.56383225,47.39681793,-108.94352051,-178.98320678,-100.09924822 --35.40407031,-176.70391243,-74.49609197,61.75925267,61.29898683,-113.66761887 -93.12628177,-135.26036603,177.54035729,-66.24233748,-58.32685498,73.70715717 -103.89770338,67.97207023,-138.07122996,61.60885380,1.32214477,0.76452786 -1.00032818,0.00497528,0.30189111,2.58007561 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> --0.0371433 - -> <SCORE.INTER> --24.2139 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.88174 - -> <SCORE.INTER.REPUL> -0.945408 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --23.343 - -> <SCORE.INTER.norm> --0.576522 - -> <SCORE.INTRA> -24.1478 - -> <SCORE.INTRA.DIHEDRAL> -16.4264 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -1.14891 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -12.0283 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.574948 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.0289406 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.148742 - -> <SCORE.SYSTEM.POLAR> --0.0101323 - -> <SCORE.SYSTEM.VDW> --0.0109803 - -> <SCORE.SYSTEM.norm> -0.000689061 - -> <SCORE.heavy> -42 - -> <SCORE.norm> --0.000884364 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 2.7081 -0.1093 -1.5159 O 0 0 0 0 0 0 - 3.5627 0.2026 -1.1892 H 0 0 0 0 0 0 - 2.6145 -1.5231 -1.3297 C 0 0 0 0 0 0 - 2.5865 -1.9321 0.1423 C 0 0 0 0 0 0 - 3.7734 -1.5072 0.8057 O 0 0 0 0 0 0 - 1.4815 -1.2829 0.9602 C 0 0 0 0 0 0 - 0.2484 -1.8875 0.5636 O 0 0 0 0 0 0 - 1.9849 -1.6224 2.3506 C 0 0 0 0 0 0 - 1.8743 -3.0202 2.6390 O 0 0 0 0 0 0 - 2.1313 -3.1814 3.5574 H 0 0 0 0 0 0 - 3.4574 -1.2350 2.1712 C 0 0 0 0 0 0 - -0.9097 -1.3813 1.1635 C 0 0 0 0 0 0 - -1.8828 -2.5356 1.4392 C 0 0 0 0 0 0 - -2.1192 -3.3123 0.1937 N 0 3 0 0 0 0 - -1.4939 -4.1037 0.1672 H 0 0 0 0 0 0 - -3.0744 -3.6379 0.1760 H 0 0 0 0 0 0 - -1.9499 -2.7223 -0.6076 H 0 0 0 0 0 0 - -3.1929 -2.0133 2.0377 C 0 0 0 0 0 0 - -2.9648 -1.5626 3.3664 O 0 0 0 0 0 0 - -3.8113 -1.3637 3.7892 H 0 0 0 0 0 0 - -3.7665 -0.8678 1.1980 C 0 0 0 0 0 0 - -4.2128 -1.3541 -0.0615 O 0 0 0 0 0 0 - -4.8450 -2.0731 0.0760 H 0 0 0 0 0 0 - -2.6989 0.2035 0.9939 C 0 0 0 0 0 0 - -1.5377 -0.3807 0.3726 O 0 0 0 0 0 0 - -3.1661 1.3566 0.1232 C 0 0 0 0 0 0 - -4.6155 1.2790 -0.1652 N 0 3 0 0 0 0 - -5.1368 1.4971 0.6704 H 0 0 0 0 0 0 - -4.8500 1.9411 -0.8895 H 0 0 0 0 0 0 - -4.8471 0.3466 -0.4732 H 0 0 0 0 0 0 - 3.4101 3.1267 1.3482 C 0 0 0 0 0 0 - 3.3961 2.4045 4.9821 C 0 0 0 0 0 0 - 2.1071 3.0989 5.4149 C 0 0 0 0 0 0 - 1.6505 2.5657 6.7206 N 0 3 0 0 0 0 - 0.7412 2.9452 6.9399 H 0 0 0 0 0 0 - 1.5919 1.5600 6.6712 H 0 0 0 0 0 0 - 2.3076 2.8293 7.4401 H 0 0 0 0 0 0 - 1.0183 2.8813 4.3727 C 0 0 0 0 0 0 - -0.1496 3.5952 4.7481 O 0 0 0 0 0 0 - -0.5051 3.2241 5.5676 H 0 0 0 0 0 0 - 1.5122 3.3614 3.0099 C 0 0 0 0 0 0 - 0.5278 3.0982 2.0183 O 0 0 0 0 0 0 - -0.1912 3.7396 2.0998 H 0 0 0 0 0 0 - 3.8665 4.5315 1.4538 N 0 3 0 0 0 0 - 4.5980 4.6994 0.7783 H 0 0 0 0 0 0 - 3.0915 5.1513 1.2714 H 0 0 0 0 0 0 - 4.2213 4.7005 2.3826 H 0 0 0 0 0 0 - 2.8086 2.6363 2.6537 C 0 0 0 0 0 0 - 3.7934 2.8451 3.6863 O 0 0 0 0 0 0 - 7.1582 0.0844 3.7299 C 0 0 0 0 0 0 - 8.3483 -0.7015 3.3307 N 0 3 0 0 0 0 - 8.1381 -1.6861 3.3942 H 0 0 0 0 0 0 - 8.6000 -0.4719 2.3805 H 0 0 0 0 0 0 - 9.1181 -0.4815 3.9446 H 0 0 0 0 0 0 - 6.7619 -0.2608 5.1609 C 0 0 0 0 0 0 - 5.5375 0.5385 5.5844 C 0 0 0 0 0 0 - 5.2132 0.1655 6.9540 N 0 3 0 0 0 0 - 5.3467 -0.8273 7.0728 H 0 0 0 0 0 0 - 5.8165 0.6651 7.5908 H 0 0 0 0 0 0 - 4.2517 0.4011 7.1475 H 0 0 0 0 0 0 - 4.3715 0.2346 4.6466 C 0 0 0 0 0 0 - 3.2254 1.0160 5.0368 O 0 0 0 0 0 0 - 4.7418 0.5624 3.1934 C 0 0 0 0 0 0 - 3.6623 0.1677 2.3254 O 0 0 0 0 0 0 - 6.0067 -0.1742 2.7596 C 0 0 0 0 0 0 - 6.3808 0.2526 1.4564 O 0 0 0 0 0 0 - 5.6519 0.0906 0.8418 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -56.96245083 - -> <CHROM.1> -65.96241825,-60.23013663,-177.22990311,-142.23751679,-175.05402236,-113.69056954 -95.04807792,-171.21253616,55.17480569,8.49655596,71.58866371,66.25150434 -154.76075416,179.78589832,-172.88582346,-65.09184916,75.59164783,59.60991646 --39.49074679,61.21959365,-70.04556189,-179.90977196,1.75425838,0.27685460 -2.41532047,-2.74328731,-0.17927741,0.67776226 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> -1.55502 - -> <SCORE.INTER> --11.4857 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --5.04728 - -> <SCORE.INTER.REPUL> -2.06421 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --19.0459 - -> <SCORE.INTER.norm> --0.273468 - -> <SCORE.INTRA> -12.9976 - -> <SCORE.INTRA.DIHEDRAL> -3.08689 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -1.05407 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -7.87025 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.309466 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> -0.0431218 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.179825 - -> <SCORE.SYSTEM.POLAR> --0.0142256 - -> <SCORE.SYSTEM.VDW> -0.00157639 - -> <SCORE.SYSTEM.norm> -0.00102671 - -> <SCORE.heavy> -42 - -> <SCORE.norm> -0.0370243 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 6.5015 0.5578 -2.5626 O 0 0 0 0 0 0 - 6.4166 -0.4029 -2.4980 H 0 0 0 0 0 0 - 5.7350 1.1743 -1.5260 C 0 0 0 0 0 0 - 6.2703 0.8738 -0.1268 C 0 0 0 0 0 0 - 6.9863 1.9921 0.3893 O 0 0 0 0 0 0 - 5.1984 0.6340 0.9245 C 0 0 0 0 0 0 - 4.6186 -0.6446 0.6559 O 0 0 0 0 0 0 - 6.0596 0.7384 2.1693 C 0 0 0 0 0 0 - 6.9522 -0.3726 2.3035 O 0 0 0 0 0 0 - 7.3937 -0.3298 3.1631 H 0 0 0 0 0 0 - 6.8439 2.0058 1.8099 C 0 0 0 0 0 0 - 3.2273 -0.7302 0.7756 C 0 0 0 0 0 0 - 2.7083 -1.8467 -0.1407 C 0 0 0 0 0 0 - 3.1991 -1.6374 -1.5284 N 0 3 0 0 0 0 - 4.1615 -1.3358 -1.5028 H 0 0 0 0 0 0 - 3.1316 -2.5028 -2.0436 H 0 0 0 0 0 0 - 2.6369 -0.9317 -1.9809 H 0 0 0 0 0 0 - 1.1794 -1.9293 -0.0874 C 0 0 0 0 0 0 - 0.7723 -2.4397 1.1753 O 0 0 0 0 0 0 - -0.1916 -2.5124 1.1981 H 0 0 0 0 0 0 - 0.5431 -0.5547 -0.3153 C 0 0 0 0 0 0 - 0.7502 -0.1309 -1.6568 O 0 0 0 0 0 0 - 0.0135 -0.4308 -2.2072 H 0 0 0 0 0 0 - 1.1506 0.4586 0.6506 C 0 0 0 0 0 0 - 2.5802 0.4994 0.4753 O 0 0 0 0 0 0 - 0.6145 1.8662 0.4576 C 0 0 0 0 0 0 - 1.0510 2.4520 -0.8293 N 0 3 0 0 0 0 - 0.9642 1.7616 -1.5597 H 0 0 0 0 0 0 - 0.4721 3.2484 -1.0498 H 0 0 0 0 0 0 - 2.0136 2.7452 -0.7554 H 0 0 0 0 0 0 - 6.6789 -0.2014 7.6432 C 0 0 0 0 0 0 - 5.2040 1.4546 4.6752 C 0 0 0 0 0 0 - 3.7157 1.2089 4.9107 C 0 0 0 0 0 0 - 2.9060 2.1614 4.1140 N 0 3 0 0 0 0 - 3.1226 3.1060 4.3966 H 0 0 0 0 0 0 - 3.1185 2.0465 3.1348 H 0 0 0 0 0 0 - 1.9250 1.9805 4.2687 H 0 0 0 0 0 0 - 3.3833 1.3765 6.3873 C 0 0 0 0 0 0 - 2.0146 1.0699 6.6049 O 0 0 0 0 0 0 - 1.4624 1.6857 6.1036 H 0 0 0 0 0 0 - 4.2678 0.4499 7.2185 C 0 0 0 0 0 0 - 4.0123 0.6504 8.6027 O 0 0 0 0 0 0 - 4.2013 1.5697 8.8354 H 0 0 0 0 0 0 - 8.0909 0.2202 7.4960 N 0 3 0 0 0 0 - 8.2959 0.3747 6.5195 H 0 0 0 0 0 0 - 8.2419 1.0747 8.0108 H 0 0 0 0 0 0 - 8.6963 -0.5014 7.8565 H 0 0 0 0 0 0 - 5.7365 0.7434 6.9182 C 0 0 0 0 0 0 - 5.9911 0.6048 5.5055 O 0 0 0 0 0 0 - 8.6720 5.3947 3.7516 C 0 0 0 0 0 0 - 10.0014 5.8556 3.2892 N 0 3 0 0 0 0 - 10.4749 6.3283 4.0443 H 0 0 0 0 0 0 - 10.5492 5.0609 2.9939 H 0 0 0 0 0 0 - 9.8862 6.4911 2.5142 H 0 0 0 0 0 0 - 8.8211 4.5637 5.0209 C 0 0 0 0 0 0 - 7.4617 4.0809 5.5068 C 0 0 0 0 0 0 - 7.6726 3.2987 6.7167 N 0 3 0 0 0 0 - 8.2078 2.4730 6.4944 H 0 0 0 0 0 0 - 8.1756 3.8540 7.3932 H 0 0 0 0 0 0 - 6.7803 3.0277 7.1013 H 0 0 0 0 0 0 - 6.7944 3.2378 4.4227 C 0 0 0 0 0 0 - 5.4969 2.8084 4.8794 O 0 0 0 0 0 0 - 6.6380 4.0434 3.1255 C 0 0 0 0 0 0 - 6.1032 3.1902 2.0957 O 0 0 0 0 0 0 - 7.9776 4.5985 2.6479 C 0 0 0 0 0 0 - 7.7683 5.4370 1.5193 O 0 0 0 0 0 0 - 7.4136 4.9122 0.7885 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -168.80418067 - -> <CHROM.1> -65.75309253,102.98169374,-138.20360075,152.96797045,-172.38617796,-130.74844933 -40.87741805,-178.54892855,90.45347790,-68.14087260,43.31148187,-171.75231649 --50.88183230,-167.45385420,-60.74925453,-61.79096432,-59.79760276,-53.44265951 --64.48533868,-133.46822436,-56.58560599,174.14311539,4.95582766,1.40664234 -2.74355815,-2.38348353,0.62080630,1.62088154 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> -2.90862 - -> <SCORE.INTER> --6.30894 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --0.949974 - -> <SCORE.INTER.REPUL> -0.11268 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --18.0424 - -> <SCORE.INTER.norm> --0.150213 - -> <SCORE.INTRA> -7.54036 - -> <SCORE.INTRA.DIHEDRAL> -11.2087 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -0.105821 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -1.57621 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.179532 - -> <SCORE.RESTR> -1.45604 - -> <SCORE.RESTR.CAVITY> -1.45604 - -> <SCORE.RESTR.norm> -0.0346676 - -> <SCORE.SYSTEM> -0.22115 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.71443 - -> <SCORE.SYSTEM.VDW> --0.136065 - -> <SCORE.SYSTEM.norm> -0.00526549 - -> <SCORE.heavy> -42 - -> <SCORE.norm> -0.0692527 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - 1.4496 -4.3596 3.1341 O 0 0 0 0 0 0 - 1.6222 -5.2755 3.3905 H 0 0 0 0 0 0 - 2.1068 -4.0798 1.8965 C 0 0 0 0 0 0 - 1.4157 -2.9839 1.0864 C 0 0 0 0 0 0 - 0.0146 -3.2274 1.0025 O 0 0 0 0 0 0 - 1.4896 -1.5964 1.7037 C 0 0 0 0 0 0 - 2.8342 -1.1355 1.5529 O 0 0 0 0 0 0 - 0.4381 -0.9039 0.8571 C 0 0 0 0 0 0 - 0.8683 -0.7207 -0.4958 O 0 0 0 0 0 0 - 0.9804 -1.5835 -0.9184 H 0 0 0 0 0 0 - -0.6602 -1.9717 0.9222 C 0 0 0 0 0 0 - 3.0689 0.2044 1.8796 C 0 0 0 0 0 0 - 4.5783 0.4790 1.8363 C 0 0 0 0 0 0 - 5.3001 -0.5021 2.6888 N 0 3 0 0 0 0 - 4.9975 -1.4361 2.4565 H 0 0 0 0 0 0 - 6.2934 -0.4210 2.5286 H 0 0 0 0 0 0 - 5.0996 -0.3149 3.6602 H 0 0 0 0 0 0 - 4.8823 1.9219 2.2523 C 0 0 0 0 0 0 - 4.4418 2.8144 1.2375 O 0 0 0 0 0 0 - 4.5933 3.7261 1.5219 H 0 0 0 0 0 0 - 4.1971 2.2714 3.5769 C 0 0 0 0 0 0 - 4.7896 1.5450 4.6462 O 0 0 0 0 0 0 - 4.4557 1.8822 5.4891 H 0 0 0 0 0 0 - 2.7091 1.9447 3.4870 C 0 0 0 0 0 0 - 2.5370 0.5543 3.1507 O 0 0 0 0 0 0 - 1.9582 2.2107 4.7798 C 0 0 0 0 0 0 - 0.9408 3.2732 4.6191 N 0 3 0 0 0 0 - 1.3845 4.1162 4.2875 H 0 0 0 0 0 0 - 0.2456 2.9748 3.9515 H 0 0 0 0 0 0 - 0.4990 3.4522 5.5084 H 0 0 0 0 0 0 - -5.9049 -0.4314 3.2175 C 0 0 0 0 0 0 - -4.5616 -0.8224 -0.2132 C 0 0 0 0 0 0 - -4.4968 0.6326 -0.6712 C 0 0 0 0 0 0 - -3.5714 0.7679 -1.8214 N 0 3 0 0 0 0 - -3.7480 0.0276 -2.4845 H 0 0 0 0 0 0 - -3.7177 1.6606 -2.2674 H 0 0 0 0 0 0 - -2.6181 0.7071 -1.4951 H 0 0 0 0 0 0 - -4.0174 1.5209 0.4690 C 0 0 0 0 0 0 - -4.0357 2.8784 0.0550 O 0 0 0 0 0 0 - -3.3973 3.0062 -0.6603 H 0 0 0 0 0 0 - -4.9247 1.3293 1.6823 C 0 0 0 0 0 0 - -4.4430 2.1030 2.7736 O 0 0 0 0 0 0 - -4.7757 3.0078 2.6988 H 0 0 0 0 0 0 - -6.0028 -1.8824 3.4971 N 0 3 0 0 0 0 - -6.8555 -2.0707 4.0038 H 0 0 0 0 0 0 - -6.0090 -2.3926 2.6267 H 0 0 0 0 0 0 - -5.2115 -2.1718 4.0513 H 0 0 0 0 0 0 - -4.9511 -0.1479 2.0701 C 0 0 0 0 0 0 - -5.3776 -0.9476 0.9485 O 0 0 0 0 0 0 - -4.0737 -4.4991 2.6837 C 0 0 0 0 0 0 - -4.0082 -5.8277 3.3349 N 0 3 0 0 0 0 - -4.1279 -5.7204 4.3309 H 0 0 0 0 0 0 - -4.7411 -6.4180 2.9698 H 0 0 0 0 0 0 - -3.1115 -6.2503 3.1474 H 0 0 0 0 0 0 - -4.4737 -4.6550 1.2209 C 0 0 0 0 0 0 - -4.5430 -3.2964 0.5377 C 0 0 0 0 0 0 - -4.9295 -3.5139 -0.8491 N 0 3 0 0 0 0 - -4.1047 -3.6763 -1.4067 H 0 0 0 0 0 0 - -5.5386 -4.3168 -0.9070 H 0 0 0 0 0 0 - -5.4139 -2.6992 -1.1945 H 0 0 0 0 0 0 - -3.1843 -2.6049 0.6223 C 0 0 0 0 0 0 - -3.2659 -1.3085 -0.0014 O 0 0 0 0 0 0 - -2.7468 -2.4411 2.0845 C 0 0 0 0 0 0 - -1.4198 -1.8827 2.1257 O 0 0 0 0 0 0 - -2.7319 -3.7808 2.8165 C 0 0 0 0 0 0 - -2.4435 -3.5667 4.1918 O 0 0 0 0 0 0 - -2.8365 -2.7306 4.4779 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> --58.14143302 - -> <CHROM.1> -152.63116445,-48.24629254,170.87521779,172.73753192,64.95250305,-88.76797258 -50.06385419,177.11511682,170.39921731,116.15594923,-57.06744752,175.02074353 --159.60948311,171.17872259,45.06057436,-64.61424856,84.31710188,-156.58945163 --87.76965762,16.04590165,-17.87376492,-87.68370961,-0.96241039,-0.86404228 -1.84032819,-0.30802156,0.19319377,3.08443074 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> -3.50546 - -> <SCORE.INTER> --19.1919 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --6.1299 - -> <SCORE.INTER.REPUL> -2.21989 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --23.8497 - -> <SCORE.INTER.norm> --0.456949 - -> <SCORE.INTRA> -22.7698 - -> <SCORE.INTRA.DIHEDRAL> -14.3351 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> -1.00395 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0.0230358 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -12.0736 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.542137 - -> <SCORE.RESTR> -0 - -> <SCORE.RESTR.CAVITY> -0 - -> <SCORE.RESTR.norm> -0 - -> <SCORE.SYSTEM> --0.0724441 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.152495 - -> <SCORE.SYSTEM.VDW> --0.148692 - -> <SCORE.SYSTEM.norm> --0.00172486 - -> <SCORE.heavy> -42 - -> <SCORE.norm> -0.0834632 - -$$$$ -1NEM.B - rDOCK(R) 3D -libRbt.so/2013.1/901 2013/11/27 - 67 70 0 0 0 0 0 0 0 0999 V2000 - -4.8898 -1.4666 -0.0857 O 0 0 0 0 0 0 - -5.7549 -1.0427 -0.0059 H 0 0 0 0 0 0 - -4.7092 -2.3865 0.9928 C 0 0 0 0 0 0 - -3.5222 -3.3260 0.7854 C 0 0 0 0 0 0 - -2.3891 -2.6076 0.3063 O 0 0 0 0 0 0 - -3.0040 -3.9834 2.0546 C 0 0 0 0 0 0 - -3.9663 -4.9645 2.4481 O 0 0 0 0 0 0 - -1.6810 -4.5066 1.5277 C 0 0 0 0 0 0 - -1.8561 -5.5881 0.6063 O 0 0 0 0 0 0 - -1.0014 -5.8244 0.2200 H 0 0 0 0 0 0 - -1.2080 -3.2514 0.7851 C 0 0 0 0 0 0 - -4.2301 -5.0570 3.8189 C 0 0 0 0 0 0 - -4.8097 -6.4435 4.1303 C 0 0 0 0 0 0 - -5.9798 -6.7159 3.2545 N 0 3 0 0 0 0 - -6.3482 -7.6322 3.4609 H 0 0 0 0 0 0 - -6.6934 -6.0215 3.4202 H 0 0 0 0 0 0 - -5.6920 -6.6784 2.2878 H 0 0 0 0 0 0 - -5.1734 -6.5619 5.6139 C 0 0 0 0 0 0 - -3.9863 -6.6119 6.3942 O 0 0 0 0 0 0 - -3.4357 -5.8429 6.1931 H 0 0 0 0 0 0 - -6.0371 -5.3809 6.0674 C 0 0 0 0 0 0 - -7.3220 -5.4475 5.4619 O 0 0 0 0 0 0 - -7.8052 -6.2081 5.8133 H 0 0 0 0 0 0 - -5.3519 -4.0700 5.6922 C 0 0 0 0 0 0 - -5.1111 -4.0374 4.2720 O 0 0 0 0 0 0 - -6.1671 -2.8420 6.0576 C 0 0 0 0 0 0 - -6.1380 -1.8210 4.9868 N 0 3 0 0 0 0 - -5.6050 -2.1693 4.2044 H 0 0 0 0 0 0 - -7.0806 -1.6202 4.6881 H 0 0 0 0 0 0 - -5.7091 -0.9781 5.3382 H 0 0 0 0 0 0 - 1.6661 3.9247 -0.3710 C 0 0 0 0 0 0 - -0.5044 0.9920 0.2737 C 0 0 0 0 0 0 - -1.4687 1.0746 -0.9072 C 0 0 0 0 0 0 - -2.1300 -0.2346 -1.1222 N 0 3 0 0 0 0 - -3.0428 -0.2255 -0.6915 H 0 0 0 0 0 0 - -2.2269 -0.4038 -2.1118 H 0 0 0 0 0 0 - -1.5703 -0.9661 -0.7092 H 0 0 0 0 0 0 - -0.7181 1.4741 -2.1706 C 0 0 0 0 0 0 - -1.6362 1.6230 -3.2427 O 0 0 0 0 0 0 - -1.1539 1.8381 -4.0530 H 0 0 0 0 0 0 - 0.0257 2.7858 -1.9299 C 0 0 0 0 0 0 - 0.7846 3.1300 -3.0819 O 0 0 0 0 0 0 - 1.3243 2.3738 -3.3500 H 0 0 0 0 0 0 - 0.8540 4.7552 0.5475 N 0 3 0 0 0 0 - 0.0952 5.1804 0.0348 H 0 0 0 0 0 0 - 0.4795 4.1748 1.2830 H 0 0 0 0 0 0 - 1.4335 5.4761 0.9496 H 0 0 0 0 0 0 - 0.9556 2.6307 -0.7280 C 0 0 0 0 0 0 - 0.2032 2.2190 0.4313 O 0 0 0 0 0 0 - 3.0487 -2.2432 2.5925 C 0 0 0 0 0 0 - 3.7528 -2.7179 3.8058 N 0 3 0 0 0 0 - 3.1645 -3.3696 4.3028 H 0 0 0 0 0 0 - 4.6116 -3.1762 3.5389 H 0 0 0 0 0 0 - 3.9627 -1.9318 4.4022 H 0 0 0 0 0 0 - 3.2417 -0.7394 2.4329 C 0 0 0 0 0 0 - 2.5209 -0.2366 1.1899 C 0 0 0 0 0 0 - 2.7448 1.1990 1.0946 N 0 3 0 0 0 0 - 3.5935 1.4402 1.5837 H 0 0 0 0 0 0 - 2.8288 1.4630 0.1239 H 0 0 0 0 0 0 - 1.9666 1.6886 1.5098 H 0 0 0 0 0 0 - 1.0301 -0.5495 1.2942 C 0 0 0 0 0 0 - 0.3599 -0.0959 0.1020 O 0 0 0 0 0 0 - 0.8010 -2.0575 1.4661 C 0 0 0 0 0 0 - -0.6035 -2.3069 1.6659 O 0 0 0 0 0 0 - 1.5663 -2.6053 2.6681 C 0 0 0 0 0 0 - 1.4262 -4.0191 2.7156 O 0 0 0 0 0 0 - 0.4959 -4.2471 2.8493 H 0 0 0 0 0 0 - 1 2 1 0 0 0 - 1 3 1 0 0 0 - 3 4 1 0 0 0 - 4 6 1 0 0 0 - 4 5 1 0 0 0 - 5 11 1 0 0 0 - 6 8 1 0 0 0 - 6 7 1 0 0 0 - 7 12 1 0 0 0 - 8 11 1 0 0 0 - 8 9 1 0 0 0 - 9 10 1 0 0 0 - 11 64 1 0 0 0 - 12 13 1 0 0 0 - 12 25 1 0 0 0 - 13 18 1 0 0 0 - 13 14 1 0 0 0 - 14 17 1 0 0 0 - 14 16 1 0 0 0 - 14 15 1 0 0 0 - 18 21 1 0 0 0 - 18 19 1 0 0 0 - 19 20 1 0 0 0 - 21 24 1 0 0 0 - 21 22 1 0 0 0 - 22 23 1 0 0 0 - 24 26 1 0 0 0 - 24 25 1 0 0 0 - 26 27 1 0 0 0 - 27 30 1 0 0 0 - 27 29 1 0 0 0 - 27 28 1 0 0 0 - 31 48 1 0 0 0 - 31 44 1 0 0 0 - 32 33 1 0 0 0 - 32 49 1 0 0 0 - 32 62 1 0 0 0 - 33 38 1 0 0 0 - 33 34 1 0 0 0 - 34 37 1 0 0 0 - 34 36 1 0 0 0 - 34 35 1 0 0 0 - 38 41 1 0 0 0 - 38 39 1 0 0 0 - 39 40 1 0 0 0 - 41 48 1 0 0 0 - 41 42 1 0 0 0 - 42 43 1 0 0 0 - 44 47 1 0 0 0 - 44 46 1 0 0 0 - 44 45 1 0 0 0 - 48 49 1 0 0 0 - 50 55 1 0 0 0 - 50 65 1 0 0 0 - 50 51 1 0 0 0 - 51 54 1 0 0 0 - 51 53 1 0 0 0 - 51 52 1 0 0 0 - 55 56 1 0 0 0 - 56 61 1 0 0 0 - 56 57 1 0 0 0 - 57 60 1 0 0 0 - 57 59 1 0 0 0 - 57 58 1 0 0 0 - 61 63 1 0 0 0 - 61 62 1 0 0 0 - 63 65 1 0 0 0 - 63 64 1 0 0 0 - 65 66 1 0 0 0 - 66 67 1 0 0 0 -M END -> <CHROM.0> -62.34589984 - -> <CHROM.1> -167.08498099,44.27339810,-139.46852047,-157.86455310,173.64017668,-130.92189345 -179.49108235,54.93444547,67.88121562,-137.86378695,2.30319388,87.09950789 --74.48402397,-161.44255364,98.20306978,-177.50226727,-51.07515717,137.06373094 -24.40009116,-111.25365755,126.07609919,174.58429038,-1.68353695,-1.87177990 -1.74469330,2.19685348,0.10730384,2.44022903 - -> <Name> -1NEM.B - -> <RI> -3.89357e+07 - -> <Rbt.Current_Directory> -/tmp/tmpkSNM9f/job_working_directory/000/8/working - -> <Rbt.Executable> -rbdock ($Id: //depot/dev/client3/rdock/2013.1/src/exe/rbdock.cxx#4 $) - -> <Rbt.Library> -libRbt.so (2013.1, Build901 2013/11/27) - -> <Rbt.Parameter_File> -/tmp/tmpkSNM9f/job_working_directory/000/8/working/data/scripts/dock.prm - -> <Rbt.Receptor> -new.prm - -> <SCORE> -5.84392 - -> <SCORE.INTER> --9.67248 - -> <SCORE.INTER.CONST> -1 - -> <SCORE.INTER.POLAR> --3.63949 - -> <SCORE.INTER.REPUL> -1.60055 - -> <SCORE.INTER.ROT> -9 - -> <SCORE.INTER.VDW> --19.7009 - -> <SCORE.INTER.norm> --0.230297 - -> <SCORE.INTRA> -15.2238 - -> <SCORE.INTRA.DIHEDRAL> -28.5755 - -> <SCORE.INTRA.DIHEDRAL.0> -22.4324 - -> <SCORE.INTRA.POLAR> --0.654706 - -> <SCORE.INTRA.POLAR.0> --1.83749 - -> <SCORE.INTRA.REPUL> -0 - -> <SCORE.INTRA.REPUL.0> -0 - -> <SCORE.INTRA.VDW> -3.16203 - -> <SCORE.INTRA.VDW.0> --7.61953 - -> <SCORE.INTRA.norm> -0.362471 - -> <SCORE.RESTR> -0.198581 - -> <SCORE.RESTR.CAVITY> -0.198581 - -> <SCORE.RESTR.norm> -0.00472812 - -> <SCORE.SYSTEM> -0.0940385 - -> <SCORE.SYSTEM.CONST> -0 - -> <SCORE.SYSTEM.DIHEDRAL> -0.162205 - -> <SCORE.SYSTEM.POLAR> --0.00193333 - -> <SCORE.SYSTEM.VDW> -0.0195095 - -> <SCORE.SYSTEM.norm> -0.00223901 - -> <SCORE.heavy> -42 - -> <SCORE.norm> -0.139141 - -$$$$
--- a/test-data/smina/ligand.pdbqt Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,66 +0,0 @@ -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
--- a/test-data/smina/output Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,455 +0,0 @@ - - OpenBabel08231616563D - - 39 43 0 0 0 0 0 0 0 0999 V2000 - 16.4510 100.2900 50.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.3770 101.2420 51.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.1640 101.7820 52.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0730 101.4370 53.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0970 100.4800 52.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3050 99.9100 51.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.9250 100.1250 53.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0900 100.2600 54.9220 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0910 99.9700 55.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.8660 99.5260 55.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6400 99.3720 53.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6630 99.6670 53.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3520 100.1410 57.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3420 100.4500 57.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3760 99.9260 58.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4540 98.7400 58.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4690 98.4690 59.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4280 99.4150 60.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3390 100.6150 59.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3000 100.8950 58.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1400 102.2080 57.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4840 97.2980 60.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4920 96.3700 61.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4670 96.2700 60.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5850 97.1260 61.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4000 95.3940 62.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5350 94.5390 62.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4140 93.5930 63.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1620 93.4990 64.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0550 94.3600 63.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1660 95.2900 62.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9490 92.5030 65.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7450 91.6210 65.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.6520 90.7140 66.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.3850 89.8070 66.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4160 88.9850 65.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5010 89.8820 64.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.2540 88.0800 65.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.7480 90.8010 64.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 5 4 1 0 0 0 0 - 5 7 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 8 2 0 0 0 0 - 8 9 2 0 0 0 0 - 9 13 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 7 1 0 0 0 0 - 12 11 2 0 0 0 0 - 13 14 1 0 0 0 0 - 13 15 1 0 0 0 0 - 15 20 2 0 0 0 0 - 15 16 1 0 0 0 0 - 16 17 2 0 0 0 0 - 17 18 1 0 0 0 0 - 17 22 1 0 0 0 0 - 19 18 2 0 0 0 0 - 20 19 1 0 0 0 0 - 21 20 1 0 0 0 0 - 22 23 1 0 0 0 0 - 22 25 1 0 0 0 0 - 23 26 1 0 0 0 0 - 24 23 2 0 0 0 0 - 26 27 2 0 0 0 0 - 26 31 1 0 0 0 0 - 27 28 1 0 0 0 0 - 28 29 2 0 0 0 0 - 29 32 1 0 0 0 0 - 30 29 1 0 0 0 0 - 31 30 2 0 0 0 0 - 33 32 1 0 0 0 0 - 33 34 1 0 0 0 0 - 35 34 1 0 0 0 0 - 36 35 1 0 0 0 0 - 37 39 1 0 0 0 0 - 37 36 1 0 0 0 0 - 38 36 1 0 0 0 0 - 39 33 1 0 0 0 0 -M END -> <minimizedAffinity> --13.0918808 - -$$$$ - - OpenBabel08231616563D - - 39 43 0 0 0 0 0 0 0 0999 V2000 - 7.3280 87.1680 59.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4050 87.0330 58.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6130 88.1170 58.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.6720 89.3570 59.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5820 89.5670 60.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.4130 88.4440 60.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.6260 90.9120 60.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3950 91.0230 61.9690 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.5100 92.1970 62.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.8430 93.3240 62.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 - 6.0560 93.2750 61.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9210 92.0650 60.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3150 92.2120 63.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.9990 91.6460 64.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5180 92.9370 63.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.7350 93.9930 62.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9660 94.7860 62.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.9450 94.4770 63.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7370 93.4150 64.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5330 92.6300 64.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.3810 91.5120 65.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2560 95.8700 62.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3680 96.0510 61.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4030 95.4200 61.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5010 96.6430 61.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3360 97.0990 60.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1480 97.9280 59.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1360 98.9180 58.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3080 99.0840 58.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4740 98.2560 58.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4940 97.2820 59.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3640 100.1010 56.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.1670 99.7450 55.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.4920 100.4980 55.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3330 100.1110 54.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.5200 100.3920 53.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2000 99.6380 53.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3380 100.0890 52.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3850 100.0080 54.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 6 2 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 7 8 2 0 0 0 0 - 8 9 2 0 0 0 0 - 9 13 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 7 1 0 0 0 0 - 12 11 2 0 0 0 0 - 13 15 1 0 0 0 0 - 13 14 1 0 0 0 0 - 15 20 2 0 0 0 0 - 16 17 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 20 19 1 0 0 0 0 - 20 21 1 0 0 0 0 - 22 17 1 0 0 0 0 - 23 24 2 0 0 0 0 - 23 22 1 0 0 0 0 - 25 22 1 0 0 0 0 - 26 23 1 0 0 0 0 - 27 26 1 0 0 0 0 - 28 27 2 0 0 0 0 - 29 30 2 0 0 0 0 - 29 28 1 0 0 0 0 - 30 31 1 0 0 0 0 - 31 26 2 0 0 0 0 - 32 29 1 0 0 0 0 - 33 32 1 0 0 0 0 - 34 33 1 0 0 0 0 - 35 34 1 0 0 0 0 - 36 37 1 0 0 0 0 - 36 35 1 0 0 0 0 - 37 39 1 0 0 0 0 - 38 36 1 0 0 0 0 - 39 33 1 0 0 0 0 -M END -> <minimizedAffinity> --10.7934837 - -$$$$ - - OpenBabel08231616563D - - 39 43 0 0 0 0 0 0 0 0999 V2000 - 4.8630 93.5280 63.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1170 93.8550 61.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.3580 93.5650 61.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.3910 92.9570 62.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 7.2060 92.5970 63.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.9170 92.8960 64.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3350 91.9460 64.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4320 92.7330 64.4930 N 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5110 92.2470 65.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.5250 90.9250 65.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4540 90.0860 65.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.3190 90.5690 64.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5720 93.1210 65.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6050 93.6390 66.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5970 93.3540 64.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3650 94.2900 63.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4000 94.5770 62.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6460 93.8990 62.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.8930 92.9540 63.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.8870 92.6630 64.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.2300 91.6410 65.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2430 95.5120 61.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.2190 96.4120 61.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1540 96.4060 61.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 - 14.0320 95.5070 60.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3950 97.4700 60.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4620 98.5930 59.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.6440 99.5890 58.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7550 99.4680 58.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6670 98.3500 58.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4970 97.3690 59.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0010 100.4750 56.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6060 99.9660 55.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.9420 100.6390 55.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.5760 100.0930 54.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6030 100.3020 52.8840 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.2700 99.6270 53.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.2290 99.8470 51.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6630 100.1550 54.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 6 2 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 3 4 1 0 0 0 0 - 4 5 2 0 0 0 0 - 5 6 1 0 0 0 0 - 5 7 1 0 0 0 0 - 7 8 2 0 0 0 0 - 7 12 1 0 0 0 0 - 8 9 2 0 0 0 0 - 9 13 1 0 0 0 0 - 9 10 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 2 0 0 0 0 - 13 14 1 0 0 0 0 - 15 20 1 0 0 0 0 - 15 13 1 0 0 0 0 - 16 15 2 0 0 0 0 - 17 18 2 0 0 0 0 - 17 16 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 2 0 0 0 0 - 20 21 1 0 0 0 0 - 22 17 1 0 0 0 0 - 23 22 1 0 0 0 0 - 23 24 2 0 0 0 0 - 25 22 1 0 0 0 0 - 26 23 1 0 0 0 0 - 27 26 1 0 0 0 0 - 28 27 2 0 0 0 0 - 29 30 2 0 0 0 0 - 29 28 1 0 0 0 0 - 30 31 1 0 0 0 0 - 31 26 2 0 0 0 0 - 32 29 1 0 0 0 0 - 33 32 1 0 0 0 0 - 34 33 1 0 0 0 0 - 35 34 1 0 0 0 0 - 36 37 1 0 0 0 0 - 36 35 1 0 0 0 0 - 37 39 1 0 0 0 0 - 38 36 1 0 0 0 0 - 39 33 1 0 0 0 0 -M END -> <minimizedAffinity> --10.7708292 - -$$$$ - - OpenBabel08231616563D - - 39 43 0 0 0 0 0 0 0 0999 V2000 - 9.3070 90.0430 68.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2110 88.6200 68.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0230 88.0610 67.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.9220 88.8320 66.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.0110 90.2780 66.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.2040 90.8730 67.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8950 91.0900 65.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5020 92.3300 65.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.4630 93.1480 64.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.7990 92.7400 62.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1720 91.5070 62.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.1980 90.6360 64.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.1100 94.3840 64.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 - 9.6880 95.1480 64.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2880 94.6730 63.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.1900 95.4070 62.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3850 95.7430 61.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.6500 95.3170 62.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7640 94.5770 63.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5990 94.2420 64.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8040 93.4510 65.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3660 96.4850 60.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 - 11.7740 97.7030 60.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.9690 98.2530 60.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 - 12.8870 96.0250 59.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.1120 98.4140 58.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.4930 98.7810 58.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7900 99.4830 57.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.7100 99.8180 56.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3520 99.4390 56.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.0520 98.7510 57.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.9430 100.5820 54.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.1500 100.2310 54.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.1950 101.3410 54.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.4590 100.9620 53.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 - 16.0470 100.6620 51.9660 N 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0110 99.5510 51.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 - 17.2490 100.3690 51.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.7700 99.9250 52.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 - 2 1 1 0 0 0 0 - 3 2 2 0 0 0 0 - 4 5 2 0 0 0 0 - 4 3 1 0 0 0 0 - 5 6 1 0 0 0 0 - 6 1 2 0 0 0 0 - 7 5 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 13 1 0 0 0 0 - 9 8 2 0 0 0 0 - 10 9 2 0 0 0 0 - 11 10 1 0 0 0 0 - 11 12 2 0 0 0 0 - 12 7 1 0 0 0 0 - 13 14 1 0 0 0 0 - 15 20 1 0 0 0 0 - 15 13 1 0 0 0 0 - 16 15 2 0 0 0 0 - 17 18 2 0 0 0 0 - 17 16 1 0 0 0 0 - 18 19 1 0 0 0 0 - 19 20 2 0 0 0 0 - 20 21 1 0 0 0 0 - 22 17 1 0 0 0 0 - 23 22 1 0 0 0 0 - 23 24 2 0 0 0 0 - 25 22 1 0 0 0 0 - 26 23 1 0 0 0 0 - 27 26 1 0 0 0 0 - 28 27 2 0 0 0 0 - 29 30 2 0 0 0 0 - 29 28 1 0 0 0 0 - 30 31 1 0 0 0 0 - 31 26 2 0 0 0 0 - 32 29 1 0 0 0 0 - 33 34 1 0 0 0 0 - 33 32 1 0 0 0 0 - 35 34 1 0 0 0 0 - 36 35 1 0 0 0 0 - 37 36 1 0 0 0 0 - 37 39 1 0 0 0 0 - 38 36 1 0 0 0 0 - 39 33 1 0 0 0 0 -M END -> <minimizedAffinity> --10.5309048 - -$$$$ - - OpenBabel08231616563D - - 39 43 0 0 0 0 0 0 0 0999 V2000 - 2.4530 90.9110 67.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.3330 90.4310 68.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.7180 90.4520 67.8630 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.3090 90.9260 66.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4810 91.4270 65.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 - 3.0350 91.4100 65.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1390 91.9310 64.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.4950 91.7060 64.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 - 7.1910 92.1150 63.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 - 6.5350 92.7780 62.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 - 5.1760 93.0330 62.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 4.4280 92.6160 63.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 - 8.5610 91.8390 63.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 - 8.8830 90.8580 62.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 - 9.5350 92.7850 63.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.8430 93.8360 62.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.8440 94.8540 62.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.5060 94.7720 64.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2040 93.7180 65.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 10.2230 92.7130 64.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 9.9500 91.6190 65.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.2060 95.9460 61.9850 N 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3610 96.1130 61.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3740 95.4550 61.3900 O 0 0 0 0 0 0 0 0 0 0 0 0 - 10.4730 96.7380 61.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 - 12.4080 97.1800 60.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.3580 98.1950 60.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 11.4170 99.2010 59.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.5240 99.1980 58.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5530 98.1860 58.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.5020 97.1950 59.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.6450 100.2210 57.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 13.3220 99.7890 55.7550 N 0 0 0 0 0 0 0 0 0 0 0 0 - 14.6070 100.5740 55.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.3180 100.1070 54.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 14.3620 100.2590 53.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 - 13.0810 99.4730 53.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 15.0550 99.8820 51.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 - 12.3980 99.9240 54.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 3 2 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 6 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 1 1 0 0 0 0 - 7 5 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 8 2 0 0 0 0 - 10 11 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 12 2 0 0 0 0 - 12 7 1 0 0 0 0 - 13 9 1 0 0 0 0 - 13 15 1 0 0 0 0 - 14 13 1 0 0 0 0 - 15 20 2 0 0 0 0 - 16 17 2 0 0 0 0 - 16 15 1 0 0 0 0 - 17 18 1 0 0 0 0 - 18 19 2 0 0 0 0 - 20 19 1 0 0 0 0 - 20 21 1 0 0 0 0 - 22 17 1 0 0 0 0 - 23 24 2 0 0 0 0 - 23 22 1 0 0 0 0 - 25 22 1 0 0 0 0 - 26 23 1 0 0 0 0 - 27 26 1 0 0 0 0 - 28 27 2 0 0 0 0 - 29 30 2 0 0 0 0 - 29 28 1 0 0 0 0 - 30 31 1 0 0 0 0 - 31 26 2 0 0 0 0 - 32 29 1 0 0 0 0 - 33 32 1 0 0 0 0 - 34 33 1 0 0 0 0 - 35 34 1 0 0 0 0 - 36 37 1 0 0 0 0 - 36 35 1 0 0 0 0 - 37 39 1 0 0 0 0 - 38 36 1 0 0 0 0 - 39 33 1 0 0 0 0 -M END -> <minimizedAffinity> --10.4937725 - -$$$$
--- a/test-data/smina/output_smina Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,34 +0,0 @@ - _______ _______ _________ _ _______ - ( ____ \( )\__ __/( ( /|( ___ ) - | ( \/| () () | ) ( | \ ( || ( ) | - | (_____ | || || | | | | \ | || (___) | - (_____ )| |(_)| | | | | (\ \) || ___ | - ) || | | | | | | | \ || ( ) | - /\____) || ) ( |___) (___| ) \ || ) ( | - \_______)|/ \|\_______/|/ )_)|/ \| - - -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
--- a/test-data/smina/protein.pdbqt Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,2704 +0,0 @@ -REMARK 4 XXXX COMPLIES WITH FORMAT V. 2.0 -ATOM 1 N MET B 225 8.895 115.777 72.069 1.00 66.21 -0.058 N -ATOM 2 HN1 MET B 225 9.110 116.757 71.885 1.00 0.00 0.276 HD -ATOM 3 HN2 MET B 225 8.532 115.302 71.243 1.00 0.00 0.276 HD -ATOM 4 HN3 MET B 225 9.737 115.217 72.203 1.00 0.00 0.276 HD -ATOM 5 CA MET B 225 7.964 115.677 73.229 1.00 67.57 0.256 C -ATOM 6 C MET B 225 8.577 116.332 74.473 1.00 67.86 0.259 C -ATOM 7 O MET B 225 9.799 116.348 74.640 1.00 65.18 -0.271 OA -ATOM 8 CB MET B 225 7.641 114.206 73.505 1.00 69.59 0.051 C -ATOM 9 CG MET B 225 6.364 113.982 74.294 1.00 74.31 0.060 C -ATOM 10 SD MET B 225 5.924 112.234 74.408 1.00 78.96 -0.139 SA -ATOM 11 CE MET B 225 5.398 111.927 72.771 1.00 75.85 0.069 C -ATOM 12 N ASP B 226 7.720 116.875 75.335 1.00 67.79 -0.337 N -ATOM 13 HN ASP B 226 6.722 116.819 75.133 1.00 0.00 0.164 HD -ATOM 14 CA ASP B 226 8.152 117.550 76.561 1.00 65.70 0.170 C -ATOM 15 C ASP B 226 8.642 116.583 77.638 1.00 60.19 0.255 C -ATOM 16 O ASP B 226 7.934 115.651 78.012 1.00 58.11 -0.270 OA -ATOM 17 CB ASP B 226 7.001 118.404 77.109 1.00 72.35 0.129 C -ATOM 18 CG ASP B 226 7.265 118.916 78.515 1.00 77.69 0.188 C -ATOM 19 OD1 ASP B 226 8.325 119.540 78.739 1.00 80.27 -0.647 OA -ATOM 20 OD2 ASP B 226 6.406 118.698 79.397 1.00 80.93 -0.647 OA -ATOM 21 N PRO B 227 9.864 116.804 78.156 1.00 57.95 -0.312 N -ATOM 22 CA PRO B 227 10.484 115.970 79.194 1.00 56.85 0.163 C -ATOM 23 C PRO B 227 9.616 115.766 80.431 1.00 59.80 0.251 C -ATOM 24 O PRO B 227 9.603 114.682 81.013 1.00 60.52 -0.271 OA -ATOM 25 CB PRO B 227 11.767 116.724 79.522 1.00 56.20 0.034 C -ATOM 26 CG PRO B 227 12.113 117.376 78.233 1.00 58.49 0.027 C -ATOM 27 CD PRO B 227 10.774 117.891 77.754 1.00 57.18 0.105 C -ATOM 28 N SER B 228 8.899 116.812 80.833 1.00 61.30 -0.336 N -ATOM 29 HN SER B 228 8.956 117.684 80.308 1.00 0.00 0.164 HD -ATOM 30 CA SER B 228 8.032 116.744 82.007 1.00 64.43 0.189 C -ATOM 31 C SER B 228 6.834 115.817 81.792 1.00 66.62 0.254 C -ATOM 32 O SER B 228 6.408 115.119 82.714 1.00 66.74 -0.270 OA -ATOM 33 CB SER B 228 7.537 118.146 82.373 1.00 61.78 0.169 C -ATOM 34 OG SER B 228 8.629 119.010 82.648 1.00 60.05 -0.380 OA -ATOM 35 HG SER B 228 8.322 119.880 82.875 1.00 0.00 0.211 HD -ATOM 36 N SER B 229 6.299 115.818 80.574 1.00 68.62 -0.335 N -ATOM 37 HN SER B 229 6.705 116.422 79.859 1.00 0.00 0.164 HD -ATOM 38 CA SER B 229 5.151 114.985 80.225 1.00 71.77 0.189 C -ATOM 39 C SER B 229 5.192 113.597 80.847 1.00 72.94 0.257 C -ATOM 40 O SER B 229 6.250 112.971 80.936 1.00 73.97 -0.270 OA -ATOM 41 CB SER B 229 5.040 114.835 78.708 1.00 73.74 0.169 C -ATOM 42 OG SER B 229 4.090 113.836 78.376 1.00 73.66 -0.380 OA -ATOM 43 HG SER B 229 4.021 113.743 77.433 1.00 0.00 0.211 HD -ATOM 44 N PRO B 230 4.028 113.098 81.287 1.00 74.05 -0.312 N -ATOM 45 CA PRO B 230 3.893 111.777 81.908 1.00 73.39 0.163 C -ATOM 46 C PRO B 230 4.091 110.662 80.885 1.00 71.08 0.251 C -ATOM 47 O PRO B 230 4.531 109.563 81.220 1.00 72.24 -0.271 OA -ATOM 48 CB PRO B 230 2.462 111.792 82.449 1.00 73.99 0.034 C -ATOM 49 CG PRO B 230 2.173 113.250 82.650 1.00 75.89 0.027 C -ATOM 50 CD PRO B 230 2.775 113.861 81.418 1.00 75.12 0.105 C -ATOM 51 N ASN B 231 3.760 110.964 79.635 1.00 68.00 -0.337 N -ATOM 52 HN ASN B 231 3.418 111.903 79.429 1.00 0.00 0.164 HD -ATOM 53 CA ASN B 231 3.868 110.001 78.549 1.00 66.50 0.169 C -ATOM 54 C ASN B 231 5.108 110.248 77.689 1.00 62.44 0.251 C -ATOM 55 O ASN B 231 5.112 109.945 76.493 1.00 59.31 -0.271 OA -ATOM 56 CB ASN B 231 2.616 110.086 77.671 1.00 70.63 0.119 C -ATOM 57 CG ASN B 231 1.334 110.071 78.485 1.00 75.81 0.230 C -ATOM 58 ND2 ASN B 231 0.331 110.814 78.027 1.00 75.51 -0.369 N -ATOM 59 1HD2 ASN B 231 0.402 111.373 77.177 1.00 0.00 0.159 HD -ATOM 60 2HD2 ASN B 231 -0.530 110.804 78.574 1.00 0.00 0.159 HD -ATOM 61 OD1 ASN B 231 1.248 109.395 79.513 1.00 78.04 -0.273 OA -ATOM 62 N TYR B 232 6.161 110.794 78.291 1.00 55.60 -0.337 N -ATOM 63 HN TYR B 232 6.122 111.013 79.286 1.00 0.00 0.164 HD -ATOM 64 CA TYR B 232 7.370 111.079 77.529 1.00 49.85 0.164 C -ATOM 65 C TYR B 232 7.984 109.837 76.889 1.00 45.78 0.251 C -ATOM 66 O TYR B 232 8.133 108.792 77.522 1.00 43.52 -0.271 OA -ATOM 67 CB TYR B 232 8.434 111.756 78.400 1.00 45.84 0.058 C -ATOM 68 CG TYR B 232 9.658 112.166 77.601 1.00 40.92 -0.020 A -ATOM 69 CD1 TYR B 232 9.637 113.299 76.789 1.00 34.85 -0.002 A -ATOM 70 CD2 TYR B 232 10.815 111.384 77.608 1.00 39.96 -0.002 A -ATOM 71 CE1 TYR B 232 10.738 113.640 75.999 1.00 39.84 0.024 A -ATOM 72 CE2 TYR B 232 11.922 111.719 76.827 1.00 34.61 0.024 A -ATOM 73 CZ TYR B 232 11.876 112.843 76.027 1.00 34.91 0.089 A -ATOM 74 OH TYR B 232 12.964 113.174 75.259 1.00 37.48 -0.359 OA -ATOM 75 HH TYR B 232 13.742 112.629 75.278 1.00 0.00 0.217 HD -ATOM 76 N ASP B 233 8.331 109.970 75.618 1.00 44.38 -0.337 N -ATOM 77 HN ASP B 233 8.146 110.856 75.148 1.00 0.00 0.164 HD -ATOM 78 CA ASP B 233 8.966 108.899 74.867 1.00 44.16 0.170 C -ATOM 79 C ASP B 233 10.040 109.600 74.057 1.00 41.65 0.251 C -ATOM 80 O ASP B 233 9.730 110.435 73.207 1.00 42.40 -0.271 OA -ATOM 81 CB ASP B 233 7.971 108.224 73.924 1.00 49.77 0.129 C -ATOM 82 CG ASP B 233 8.572 107.027 73.212 1.00 56.17 0.188 C -ATOM 83 OD1 ASP B 233 9.699 107.150 72.683 1.00 58.30 -0.647 OA -ATOM 84 OD2 ASP B 233 7.919 105.964 73.178 1.00 59.83 -0.647 OA -ATOM 85 N LYS B 234 11.299 109.278 74.329 1.00 40.05 -0.338 N -ATOM 86 HN LYS B 234 11.493 108.576 75.043 1.00 0.00 0.164 HD -ATOM 87 CA LYS B 234 12.409 109.909 73.625 1.00 37.62 0.159 C -ATOM 88 C LYS B 234 12.375 109.653 72.124 1.00 38.66 0.251 C -ATOM 89 O LYS B 234 12.900 110.447 71.343 1.00 41.84 -0.271 OA -ATOM 90 CB LYS B 234 13.744 109.414 74.195 1.00 39.42 0.032 C -ATOM 91 CG LYS B 234 13.990 107.927 74.006 1.00 38.82 0.004 C -ATOM 92 CD LYS B 234 15.290 107.476 74.663 1.00 43.01 0.032 C -ATOM 93 CE LYS B 234 15.545 105.988 74.421 1.00 41.65 0.206 C -ATOM 94 NZ LYS B 234 16.740 105.477 75.160 1.00 39.76 -0.064 N -ATOM 95 HZ1 LYS B 234 16.910 104.484 74.999 1.00 0.00 0.275 HD -ATOM 96 HZ2 LYS B 234 16.666 105.677 76.157 1.00 0.00 0.275 HD -ATOM 97 HZ3 LYS B 234 17.569 106.030 74.941 1.00 0.00 0.275 HD -ATOM 98 N TRP B 235 11.752 108.553 71.713 1.00 38.60 -0.337 N -ATOM 99 HN TRP B 235 11.312 107.938 72.398 1.00 0.00 0.164 HD -ATOM 100 CA TRP B 235 11.688 108.212 70.294 1.00 38.95 0.164 C -ATOM 101 C TRP B 235 10.681 109.014 69.472 1.00 43.39 0.251 C -ATOM 102 O TRP B 235 10.825 109.136 68.251 1.00 40.63 -0.271 OA -ATOM 103 CB TRP B 235 11.416 106.717 70.135 1.00 39.35 0.060 C -ATOM 104 CG TRP B 235 12.536 105.863 70.657 1.00 36.65 -0.001 A -ATOM 105 CD1 TRP B 235 12.543 105.126 71.807 1.00 35.18 0.068 A -ATOM 106 CD2 TRP B 235 13.819 105.666 70.045 1.00 35.82 0.013 A -ATOM 107 CE2 TRP B 235 14.550 104.794 70.879 1.00 36.56 0.056 A -ATOM 108 CE3 TRP B 235 14.420 106.144 68.871 1.00 37.90 0.001 A -ATOM 109 NE1 TRP B 235 13.748 104.479 71.947 1.00 39.42 -0.352 N -ATOM 110 HE1 TRP B 235 14.004 103.864 72.720 1.00 0.00 0.166 HD -ATOM 111 CZ2 TRP B 235 15.861 104.382 70.576 1.00 40.60 0.017 A -ATOM 112 CZ3 TRP B 235 15.722 105.738 68.569 1.00 42.36 0.000 A -ATOM 113 CH2 TRP B 235 16.427 104.863 69.422 1.00 39.02 0.002 A -ATOM 114 N GLU B 236 9.674 109.575 70.133 1.00 43.19 -0.338 N -ATOM 115 HN GLU B 236 9.610 109.457 71.144 1.00 0.00 0.164 HD -ATOM 116 CA GLU B 236 8.657 110.358 69.437 1.00 43.64 0.160 C -ATOM 117 C GLU B 236 9.267 111.614 68.836 1.00 46.68 0.251 C -ATOM 118 O GLU B 236 10.049 112.300 69.492 1.00 49.88 -0.271 OA -ATOM 119 CB GLU B 236 7.537 110.738 70.407 1.00 45.36 0.043 C -ATOM 120 CG GLU B 236 6.782 109.542 70.973 1.00 49.21 0.100 C -ATOM 121 CD GLU B 236 5.810 108.933 69.975 1.00 49.72 0.185 C -ATOM 122 OE1 GLU B 236 5.305 107.817 70.230 1.00 50.59 -0.647 OA -ATOM 123 OE2 GLU B 236 5.544 109.575 68.939 1.00 47.80 -0.647 OA -ATOM 124 N MET B 237 8.918 111.919 67.588 1.00 48.00 -0.337 N -ATOM 125 HN MET B 237 8.269 111.317 67.081 1.00 0.00 0.164 HD -ATOM 126 CA MET B 237 9.457 113.108 66.942 1.00 53.79 0.160 C -ATOM 127 C MET B 237 8.411 113.878 66.142 1.00 55.92 0.251 C -ATOM 128 O MET B 237 7.283 113.419 65.974 1.00 55.89 -0.271 OA -ATOM 129 CB MET B 237 10.635 112.733 66.039 1.00 55.54 0.043 C -ATOM 130 CG MET B 237 10.258 112.021 64.755 1.00 61.06 0.060 C -ATOM 131 SD MET B 237 11.726 111.575 63.795 1.00 72.12 -0.139 SA -ATOM 132 CE MET B 237 12.077 113.124 62.956 1.00 70.36 0.069 C -ATOM 133 N GLU B 238 8.798 115.056 65.660 1.00 60.34 -0.338 N -ATOM 134 HN GLU B 238 9.750 115.372 65.846 1.00 0.00 0.164 HD -ATOM 135 CA GLU B 238 7.913 115.916 64.874 1.00 65.70 0.160 C -ATOM 136 C GLU B 238 7.861 115.421 63.436 1.00 66.78 0.251 C -ATOM 137 O GLU B 238 8.877 115.434 62.740 1.00 66.60 -0.271 OA -ATOM 138 CB GLU B 238 8.434 117.359 64.871 1.00 68.39 0.043 C -ATOM 139 CG GLU B 238 8.697 117.958 66.243 1.00 74.19 0.100 C -ATOM 140 CD GLU B 238 7.425 118.304 66.991 1.00 78.42 0.185 C -ATOM 141 OE1 GLU B 238 6.625 119.105 66.462 1.00 80.71 -0.647 OA -ATOM 142 OE2 GLU B 238 7.229 117.779 68.109 1.00 80.67 -0.647 OA -ATOM 143 N ARG B 239 6.688 114.986 62.984 1.00 68.99 -0.338 N -ATOM 144 HN ARG B 239 5.873 114.988 63.598 1.00 0.00 0.164 HD -ATOM 145 CA ARG B 239 6.565 114.507 61.613 1.00 70.84 0.159 C -ATOM 146 C ARG B 239 6.873 115.668 60.676 1.00 72.21 0.251 C -ATOM 147 O ARG B 239 7.241 115.470 59.520 1.00 72.86 -0.271 OA -ATOM 148 CB ARG B 239 5.156 113.977 61.334 1.00 71.10 0.034 C -ATOM 149 CG ARG B 239 4.057 115.022 61.391 1.00 71.72 0.027 C -ATOM 150 CD ARG B 239 2.823 114.543 60.634 1.00 75.66 0.116 C -ATOM 151 NE ARG B 239 2.374 113.226 61.082 1.00 75.65 -0.212 N -ATOM 152 HE ARG B 239 2.421 112.454 60.417 1.00 0.00 0.178 HD -ATOM 153 CZ ARG B 239 1.909 112.970 62.300 1.00 77.25 0.666 C -ATOM 154 NH1 ARG B 239 1.829 113.941 63.199 1.00 79.32 -0.235 N -ATOM 155 1HH1 ARG B 239 2.119 114.887 62.950 1.00 0.00 0.174 HD -ATOM 156 2HH1 ARG B 239 1.472 113.744 64.134 1.00 0.00 0.174 HD -ATOM 157 NH2 ARG B 239 1.532 111.742 62.623 1.00 78.28 -0.235 N -ATOM 158 1HH2 ARG B 239 1.594 110.995 61.931 1.00 0.00 0.174 HD -ATOM 159 2HH2 ARG B 239 1.175 111.545 63.558 1.00 0.00 0.174 HD -ATOM 160 N THR B 240 6.727 116.882 61.195 1.00 73.37 -0.336 N -ATOM 161 HN THR B 240 6.423 116.973 62.165 1.00 0.00 0.164 HD -ATOM 162 CA THR B 240 6.988 118.086 60.419 1.00 73.68 0.186 C -ATOM 163 C THR B 240 8.463 118.164 60.036 1.00 72.58 0.253 C -ATOM 164 O THR B 240 8.812 118.732 59.003 1.00 72.44 -0.270 OA -ATOM 165 CB THR B 240 6.619 119.346 61.219 1.00 75.13 0.140 C -ATOM 166 CG2 THR B 240 6.663 120.574 60.325 1.00 76.54 0.034 C -ATOM 167 OG1 THR B 240 5.297 119.202 61.752 1.00 76.75 -0.382 OA -ATOM 168 HG1 THR B 240 5.069 119.981 62.246 1.00 0.00 0.210 HD -ATOM 169 N ASP B 241 9.326 117.593 60.872 1.00 71.66 -0.337 N -ATOM 170 HN ASP B 241 8.976 117.137 61.715 1.00 0.00 0.164 HD -ATOM 171 CA ASP B 241 10.762 117.604 60.610 1.00 72.04 0.170 C -ATOM 172 C ASP B 241 11.141 116.703 59.443 1.00 70.12 0.251 C -ATOM 173 O ASP B 241 12.275 116.741 58.966 1.00 67.35 -0.271 OA -ATOM 174 CB ASP B 241 11.541 117.159 61.852 1.00 75.25 0.129 C -ATOM 175 CG ASP B 241 11.602 118.230 62.922 1.00 78.87 0.188 C -ATOM 176 OD1 ASP B 241 12.329 118.026 63.918 1.00 81.75 -0.647 OA -ATOM 177 OD2 ASP B 241 10.929 119.273 62.773 1.00 80.99 -0.647 OA -ATOM 178 N ILE B 242 10.190 115.897 58.981 1.00 68.88 -0.338 N -ATOM 179 HN ILE B 242 9.262 115.920 59.405 1.00 0.00 0.164 HD -ATOM 180 CA ILE B 242 10.452 114.981 57.879 1.00 67.96 0.159 C -ATOM 181 C ILE B 242 9.691 115.311 56.601 1.00 67.08 0.251 C -ATOM 182 O ILE B 242 8.512 115.652 56.634 1.00 65.82 -0.271 OA -ATOM 183 CB ILE B 242 10.129 113.534 58.287 1.00 66.15 0.029 C -ATOM 184 CG1 ILE B 242 10.996 113.136 59.481 1.00 67.37 0.002 C -ATOM 185 CG2 ILE B 242 10.376 112.593 57.118 1.00 66.66 0.002 C -ATOM 186 CD1 ILE B 242 10.715 111.752 60.013 1.00 71.69 0.000 C -ATOM 187 N THR B 243 10.387 115.205 55.474 1.00 68.50 -0.336 N -ATOM 188 HN THR B 243 11.367 114.926 55.526 1.00 0.00 0.164 HD -ATOM 189 CA THR B 243 9.802 115.472 54.166 1.00 69.57 0.186 C -ATOM 190 C THR B 243 9.489 114.140 53.493 1.00 70.22 0.253 C -ATOM 191 O THR B 243 10.393 113.419 53.074 1.00 69.63 -0.270 OA -ATOM 192 CB THR B 243 10.778 116.259 53.266 1.00 68.44 0.140 C -ATOM 193 CG2 THR B 243 10.112 116.628 51.948 1.00 65.71 0.034 C -ATOM 194 OG1 THR B 243 11.191 117.453 53.940 1.00 69.70 -0.382 OA -ATOM 195 HG1 THR B 243 11.792 117.937 53.386 1.00 0.00 0.210 HD -ATOM 196 N MET B 244 8.205 113.815 53.396 1.00 71.95 -0.337 N -ATOM 197 HN MET B 244 7.499 114.453 53.764 1.00 0.00 0.164 HD -ATOM 198 CA MET B 244 7.784 112.567 52.775 1.00 73.94 0.160 C -ATOM 199 C MET B 244 7.834 112.653 51.258 1.00 76.15 0.251 C -ATOM 200 O MET B 244 7.035 113.356 50.640 1.00 77.32 -0.271 OA -ATOM 201 CB MET B 244 6.367 112.210 53.220 1.00 75.45 0.043 C -ATOM 202 CG MET B 244 6.264 111.845 54.687 1.00 75.93 0.060 C -ATOM 203 SD MET B 244 7.263 110.401 55.070 1.00 78.51 -0.139 SA -ATOM 204 CE MET B 244 6.086 109.088 54.734 1.00 74.62 0.069 C -ATOM 205 N LYS B 245 8.778 111.930 50.664 1.00 77.00 -0.338 N -ATOM 206 HN LYS B 245 9.412 111.372 51.236 1.00 0.00 0.164 HD -ATOM 207 CA LYS B 245 8.928 111.917 49.216 1.00 77.87 0.159 C -ATOM 208 C LYS B 245 8.156 110.772 48.561 1.00 78.75 0.251 C -ATOM 209 O LYS B 245 6.967 110.580 48.820 1.00 78.94 -0.271 OA -ATOM 210 CB LYS B 245 10.408 111.825 48.835 1.00 78.51 0.032 C -ATOM 211 CG LYS B 245 11.189 113.105 49.069 1.00 79.24 0.004 C -ATOM 212 CD LYS B 245 12.524 113.057 48.348 1.00 80.98 0.032 C -ATOM 213 CE LYS B 245 13.213 114.410 48.367 1.00 80.43 0.206 C -ATOM 214 NZ LYS B 245 14.430 114.414 47.509 1.00 79.56 -0.064 N -ATOM 215 HZ1 LYS B 245 14.893 115.323 47.522 1.00 0.00 0.275 HD -ATOM 216 HZ2 LYS B 245 14.216 114.117 46.557 1.00 0.00 0.275 HD -ATOM 217 HZ3 LYS B 245 15.072 113.665 47.768 1.00 0.00 0.275 HD -ATOM 218 N HIS B 246 8.850 110.015 47.716 1.00 78.80 -0.337 N -ATOM 219 HN HIS B 246 9.837 110.226 47.570 1.00 0.00 0.164 HD -ATOM 220 CA HIS B 246 8.260 108.894 46.988 1.00 78.93 0.165 C -ATOM 221 C HIS B 246 8.473 107.565 47.708 1.00 76.59 0.251 C -ATOM 222 O HIS B 246 9.345 107.448 48.566 1.00 75.62 -0.271 OA -ATOM 223 CB HIS B 246 8.886 108.817 45.595 1.00 81.37 0.077 C -ATOM 224 CG HIS B 246 10.374 108.663 45.620 1.00 84.31 0.054 A -ATOM 225 CD2 HIS B 246 11.366 109.529 45.305 1.00 85.67 0.086 A -ATOM 226 ND1 HIS B 246 10.995 107.514 46.063 1.00 86.63 -0.340 N -ATOM 227 HD1 HIS B 246 10.517 106.668 46.374 1.00 0.00 0.167 HD -ATOM 228 CE1 HIS B 246 12.305 107.680 46.021 1.00 86.24 0.151 A -ATOM 229 NE2 HIS B 246 12.557 108.894 45.565 1.00 86.74 -0.336 N -ATOM 230 HE2 HIS B 246 13.485 109.295 45.428 1.00 0.00 0.168 HD -ATOM 231 N LYS B 247 7.678 106.561 47.350 1.00 74.17 -0.338 N -ATOM 232 HN LYS B 247 6.967 106.711 46.634 1.00 0.00 0.164 HD -ATOM 233 CA LYS B 247 7.811 105.249 47.969 1.00 71.63 0.159 C -ATOM 234 C LYS B 247 9.189 104.683 47.676 1.00 71.80 0.251 C -ATOM 235 O LYS B 247 9.811 105.025 46.671 1.00 73.42 -0.271 OA -ATOM 236 CB LYS B 247 6.728 104.295 47.457 1.00 70.17 0.032 C -ATOM 237 CG LYS B 247 5.330 104.714 47.863 1.00 66.87 0.004 C -ATOM 238 CD LYS B 247 4.318 103.608 47.662 1.00 67.49 0.032 C -ATOM 239 CE LYS B 247 2.946 104.065 48.139 1.00 66.64 0.206 C -ATOM 240 NZ LYS B 247 1.922 102.995 48.044 1.00 61.51 -0.064 N -ATOM 241 HZ1 LYS B 247 1.003 103.301 48.364 1.00 0.00 0.275 HD -ATOM 242 HZ2 LYS B 247 2.222 102.156 48.541 1.00 0.00 0.275 HD -ATOM 243 HZ3 LYS B 247 1.874 102.617 47.098 1.00 0.00 0.275 HD -ATOM 244 N LEU B 248 9.665 103.820 48.564 1.00 71.17 -0.338 N -ATOM 245 HN LEU B 248 9.096 103.574 49.374 1.00 0.00 0.164 HD -ATOM 246 CA LEU B 248 10.979 103.216 48.411 1.00 71.98 0.159 C -ATOM 247 C LEU B 248 10.925 101.924 47.598 1.00 72.91 0.251 C -ATOM 248 O LEU B 248 9.996 101.128 47.742 1.00 72.43 -0.271 OA -ATOM 249 CB LEU B 248 11.579 102.936 49.790 1.00 70.53 0.032 C -ATOM 250 CG LEU B 248 12.974 103.501 50.055 1.00 71.32 0.002 C -ATOM 251 CD1 LEU B 248 12.996 104.985 49.753 1.00 68.66 0.000 C -ATOM 252 CD2 LEU B 248 13.352 103.251 51.499 1.00 72.48 0.000 C -ATOM 253 N GLY B 249 11.927 101.732 46.743 1.00 73.39 -0.336 N -ATOM 254 HN GLY B 249 12.658 102.439 46.664 1.00 0.00 0.164 HD -ATOM 255 CA GLY B 249 12.001 100.537 45.920 1.00 75.31 0.189 C -ATOM 256 C GLY B 249 10.809 100.310 45.006 1.00 76.16 0.253 C -ATOM 257 O GLY B 249 10.339 99.180 44.859 1.00 76.55 -0.270 OA -ATOM 258 N GLY B 250 10.317 101.380 44.390 1.00 75.60 -0.336 N -ATOM 259 HN GLY B 250 10.739 102.295 44.549 1.00 0.00 0.164 HD -ATOM 260 CA GLY B 250 9.183 101.255 43.492 1.00 75.30 0.189 C -ATOM 261 C GLY B 250 7.924 100.745 44.169 1.00 76.04 0.253 C -ATOM 262 O GLY B 250 6.958 100.371 43.501 1.00 76.64 -0.270 OA -ATOM 263 N GLY B 251 7.929 100.723 45.497 1.00 74.35 -0.336 N -ATOM 264 HN GLY B 251 8.756 101.033 46.006 1.00 0.00 0.164 HD -ATOM 265 CA GLY B 251 6.763 100.260 46.227 1.00 72.74 0.189 C -ATOM 266 C GLY B 251 6.818 98.793 46.606 1.00 69.43 0.253 C -ATOM 267 O GLY B 251 5.811 98.216 47.014 1.00 68.41 -0.270 OA -ATOM 268 N GLN B 252 7.992 98.185 46.475 1.00 68.49 -0.337 N -ATOM 269 HN GLN B 252 8.793 98.713 46.128 1.00 0.00 0.164 HD -ATOM 270 CA GLN B 252 8.159 96.777 46.817 1.00 68.17 0.160 C -ATOM 271 C GLN B 252 8.086 96.542 48.328 1.00 67.48 0.251 C -ATOM 272 O GLN B 252 7.977 95.399 48.777 1.00 67.41 -0.271 OA -ATOM 273 CB GLN B 252 9.497 96.256 46.282 1.00 69.08 0.042 C -ATOM 274 CG GLN B 252 10.713 96.994 46.824 1.00 70.66 0.090 C -ATOM 275 CD GLN B 252 12.026 96.398 46.350 1.00 69.75 0.227 C -ATOM 276 NE2 GLN B 252 12.788 97.177 45.590 1.00 67.16 -0.369 N -ATOM 277 1HE2 GLN B 252 13.670 96.776 45.271 1.00 0.00 0.159 HD -ATOM 278 2HE2 GLN B 252 12.518 98.126 45.330 1.00 0.00 0.159 HD -ATOM 279 OE1 GLN B 252 12.353 95.251 46.664 1.00 72.19 -0.273 OA -ATOM 280 N TYR B 253 8.141 97.620 49.110 1.00 64.75 -0.337 N -ATOM 281 HN TYR B 253 8.223 98.544 48.685 1.00 0.00 0.164 HD -ATOM 282 CA TYR B 253 8.086 97.501 50.566 1.00 59.57 0.164 C -ATOM 283 C TYR B 253 6.760 97.947 51.168 1.00 58.11 0.251 C -ATOM 284 O TYR B 253 6.618 98.019 52.388 1.00 56.11 -0.271 OA -ATOM 285 CB TYR B 253 9.213 98.311 51.210 1.00 56.06 0.058 C -ATOM 286 CG TYR B 253 10.596 97.916 50.759 1.00 52.60 -0.020 A -ATOM 287 CD1 TYR B 253 11.285 98.674 49.812 1.00 48.80 -0.002 A -ATOM 288 CD2 TYR B 253 11.222 96.785 51.281 1.00 52.19 -0.002 A -ATOM 289 CE1 TYR B 253 12.559 98.318 49.400 1.00 46.76 0.024 A -ATOM 290 CE2 TYR B 253 12.497 96.420 50.875 1.00 48.94 0.024 A -ATOM 291 CZ TYR B 253 13.161 97.189 49.936 1.00 49.30 0.089 A -ATOM 292 OH TYR B 253 14.423 96.826 49.535 1.00 45.56 -0.359 OA -ATOM 293 HH TYR B 253 14.835 96.053 49.902 1.00 0.00 0.217 HD -ATOM 294 N GLY B 254 5.787 98.246 50.318 1.00 58.14 -0.336 N -ATOM 295 HN GLY B 254 5.941 98.164 49.313 1.00 0.00 0.164 HD -ATOM 296 CA GLY B 254 4.503 98.690 50.825 1.00 62.23 0.189 C -ATOM 297 C GLY B 254 4.548 100.164 51.178 1.00 65.20 0.253 C -ATOM 298 O GLY B 254 5.215 100.946 50.496 1.00 64.94 -0.270 OA -ATOM 299 N GLU B 255 3.852 100.547 52.245 1.00 65.59 -0.337 N -ATOM 300 HN GLU B 255 3.331 99.852 52.780 1.00 0.00 0.164 HD -ATOM 301 CA GLU B 255 3.821 101.945 52.664 1.00 66.67 0.160 C -ATOM 302 C GLU B 255 5.117 102.438 53.303 1.00 64.51 0.251 C -ATOM 303 O GLU B 255 5.122 102.902 54.442 1.00 64.74 -0.271 OA -ATOM 304 CB GLU B 255 2.653 102.191 53.625 1.00 70.01 0.043 C -ATOM 305 CG GLU B 255 1.289 102.248 52.950 1.00 76.48 0.100 C -ATOM 306 CD GLU B 255 1.206 103.341 51.897 1.00 79.45 0.185 C -ATOM 307 OE1 GLU B 255 1.896 103.224 50.863 1.00 81.48 -0.647 OA -ATOM 308 OE2 GLU B 255 0.457 104.320 52.106 1.00 79.95 -0.647 OA -ATOM 309 N VAL B 256 6.214 102.326 52.566 1.00 60.20 -0.338 N -ATOM 310 HN VAL B 256 6.151 101.898 51.642 1.00 0.00 0.164 HD -ATOM 311 CA VAL B 256 7.505 102.798 53.042 1.00 60.04 0.159 C -ATOM 312 C VAL B 256 7.974 103.826 52.021 1.00 62.34 0.251 C -ATOM 313 O VAL B 256 7.960 103.561 50.818 1.00 62.39 -0.271 OA -ATOM 314 CB VAL B 256 8.546 101.665 53.131 1.00 56.64 0.029 C -ATOM 315 CG1 VAL B 256 9.869 102.224 53.643 1.00 49.24 0.002 C -ATOM 316 CG2 VAL B 256 8.042 100.563 54.047 1.00 52.11 0.002 C -ATOM 317 N TYR B 257 8.384 104.997 52.496 1.00 62.20 -0.337 N -ATOM 318 HN TYR B 257 8.393 105.156 53.503 1.00 0.00 0.164 HD -ATOM 319 CA TYR B 257 8.821 106.056 51.597 1.00 64.10 0.164 C -ATOM 320 C TYR B 257 10.240 106.521 51.859 1.00 66.09 0.251 C -ATOM 321 O TYR B 257 10.874 106.120 52.834 1.00 67.69 -0.271 OA -ATOM 322 CB TYR B 257 7.881 107.258 51.709 1.00 61.84 0.058 C -ATOM 323 CG TYR B 257 6.425 106.931 51.462 1.00 62.96 -0.020 A -ATOM 324 CD1 TYR B 257 5.710 106.117 52.342 1.00 62.76 -0.002 A -ATOM 325 CD2 TYR B 257 5.760 107.433 50.343 1.00 64.63 -0.002 A -ATOM 326 CE1 TYR B 257 4.370 105.811 52.116 1.00 62.33 0.024 A -ATOM 327 CE2 TYR B 257 4.418 107.134 50.107 1.00 64.12 0.024 A -ATOM 328 CZ TYR B 257 3.731 106.324 50.996 1.00 64.59 0.089 A -ATOM 329 OH TYR B 257 2.410 106.026 50.758 1.00 64.89 -0.359 OA -ATOM 330 HH TYR B 257 1.973 106.377 49.991 1.00 0.00 0.217 HD -ATOM 331 N GLU B 258 10.735 107.367 50.966 1.00 68.82 -0.338 N -ATOM 332 HN GLU B 258 10.164 107.632 50.163 1.00 0.00 0.164 HD -ATOM 333 CA GLU B 258 12.069 107.927 51.100 1.00 72.47 0.160 C -ATOM 334 C GLU B 258 11.837 109.232 51.842 1.00 71.83 0.251 C -ATOM 335 O GLU B 258 11.075 110.081 51.385 1.00 72.87 -0.271 OA -ATOM 336 CB GLU B 258 12.674 108.199 49.722 1.00 75.28 0.043 C -ATOM 337 CG GLU B 258 14.162 108.490 49.739 1.00 80.56 0.100 C -ATOM 338 CD GLU B 258 14.750 108.566 48.343 1.00 83.66 0.185 C -ATOM 339 OE1 GLU B 258 14.362 109.479 47.585 1.00 86.04 -0.647 OA -ATOM 340 OE2 GLU B 258 15.594 107.709 48.004 1.00 85.23 -0.647 OA -ATOM 341 N GLY B 259 12.475 109.388 52.993 1.00 70.86 -0.336 N -ATOM 342 HN GLY B 259 13.102 108.660 53.336 1.00 0.00 0.164 HD -ATOM 343 CA GLY B 259 12.275 110.600 53.759 1.00 70.19 0.189 C -ATOM 344 C GLY B 259 13.484 111.501 53.865 1.00 69.52 0.253 C -ATOM 345 O GLY B 259 14.629 111.050 53.796 1.00 70.21 -0.270 OA -ATOM 346 N VAL B 260 13.215 112.792 54.023 1.00 68.06 -0.337 N -ATOM 347 HN VAL B 260 12.241 113.093 54.043 1.00 0.00 0.164 HD -ATOM 348 CA VAL B 260 14.262 113.790 54.169 1.00 66.55 0.159 C -ATOM 349 C VAL B 260 14.114 114.408 55.549 1.00 65.01 0.251 C -ATOM 350 O VAL B 260 13.159 115.138 55.807 1.00 64.72 -0.271 OA -ATOM 351 CB VAL B 260 14.138 114.908 53.112 1.00 64.38 0.029 C -ATOM 352 CG1 VAL B 260 15.059 116.060 53.466 1.00 66.78 0.002 C -ATOM 353 CG2 VAL B 260 14.492 114.367 51.736 1.00 64.66 0.002 C -ATOM 354 N TRP B 261 15.051 114.099 56.436 1.00 65.03 -0.337 N -ATOM 355 HN TRP B 261 15.808 113.471 56.166 1.00 0.00 0.164 HD -ATOM 356 CA TRP B 261 15.018 114.639 57.786 1.00 67.45 0.164 C -ATOM 357 C TRP B 261 15.669 116.021 57.768 1.00 69.87 0.251 C -ATOM 358 O TRP B 261 16.873 116.155 57.996 1.00 68.59 -0.271 OA -ATOM 359 CB TRP B 261 15.772 113.715 58.745 1.00 66.67 0.060 C -ATOM 360 CG TRP B 261 15.539 114.031 60.192 1.00 69.46 -0.001 A -ATOM 361 CD1 TRP B 261 14.827 115.082 60.700 1.00 69.58 0.068 A -ATOM 362 CD2 TRP B 261 16.013 113.287 61.319 1.00 70.80 0.013 A -ATOM 363 CE2 TRP B 261 15.548 113.946 62.480 1.00 72.44 0.056 A -ATOM 364 CE3 TRP B 261 16.787 112.128 61.463 1.00 72.28 0.001 A -ATOM 365 NE1 TRP B 261 14.827 115.037 62.072 1.00 71.28 -0.352 N -ATOM 366 HE1 TRP B 261 14.365 115.707 62.687 1.00 0.00 0.166 HD -ATOM 367 CZ2 TRP B 261 15.830 113.482 63.771 1.00 72.51 0.017 A -ATOM 368 CZ3 TRP B 261 17.070 111.666 62.749 1.00 73.18 0.000 A -ATOM 369 CH2 TRP B 261 16.591 112.345 63.885 1.00 73.02 0.002 A -ATOM 370 N LYS B 262 14.854 117.035 57.488 1.00 71.77 -0.338 N -ATOM 371 HN LYS B 262 13.870 116.827 57.321 1.00 0.00 0.164 HD -ATOM 372 CA LYS B 262 15.285 118.430 57.405 1.00 73.50 0.159 C -ATOM 373 C LYS B 262 16.511 118.806 58.237 1.00 74.86 0.251 C -ATOM 374 O LYS B 262 17.592 119.042 57.697 1.00 74.96 -0.271 OA -ATOM 375 CB LYS B 262 14.127 119.350 57.794 1.00 73.01 0.032 C -ATOM 376 CG LYS B 262 12.908 119.250 56.896 1.00 72.52 0.004 C -ATOM 377 CD LYS B 262 11.797 120.154 57.403 1.00 71.53 0.032 C -ATOM 378 CE LYS B 262 10.548 120.038 56.551 1.00 72.13 0.206 C -ATOM 379 NZ LYS B 262 9.441 120.875 57.094 1.00 70.39 -0.064 N -ATOM 380 HZ1 LYS B 262 8.601 120.797 56.521 1.00 0.00 0.275 HD -ATOM 381 HZ2 LYS B 262 9.728 121.847 57.207 1.00 0.00 0.275 HD -ATOM 382 HZ3 LYS B 262 9.249 120.653 58.071 1.00 0.00 0.275 HD -ATOM 383 N LYS B 263 16.327 118.865 59.551 1.00 75.39 -0.338 N -ATOM 384 HN LYS B 263 15.407 118.639 59.928 1.00 0.00 0.164 HD -ATOM 385 CA LYS B 263 17.392 119.241 60.475 1.00 76.84 0.159 C -ATOM 386 C LYS B 263 18.788 118.713 60.156 1.00 74.93 0.251 C -ATOM 387 O LYS B 263 19.777 119.397 60.404 1.00 76.29 -0.271 OA -ATOM 388 CB LYS B 263 17.016 118.829 61.900 1.00 77.94 0.032 C -ATOM 389 CG LYS B 263 15.793 119.545 62.452 1.00 80.50 0.004 C -ATOM 390 CD LYS B 263 15.519 119.136 63.893 1.00 84.34 0.032 C -ATOM 391 CE LYS B 263 15.281 117.635 64.009 1.00 84.81 0.206 C -ATOM 392 NZ LYS B 263 15.065 117.209 65.418 1.00 86.07 -0.064 N -ATOM 393 HZ1 LYS B 263 14.906 116.205 65.496 1.00 0.00 0.275 HD -ATOM 394 HZ2 LYS B 263 14.308 117.738 65.852 1.00 0.00 0.275 HD -ATOM 395 HZ3 LYS B 263 15.835 117.508 66.016 1.00 0.00 0.275 HD -ATOM 396 N TYR B 264 18.875 117.505 59.612 1.00 73.15 -0.337 N -ATOM 397 HN TYR B 264 18.025 116.979 59.411 1.00 0.00 0.164 HD -ATOM 398 CA TYR B 264 20.176 116.923 59.299 1.00 70.67 0.164 C -ATOM 399 C TYR B 264 20.352 116.636 57.815 1.00 67.74 0.251 C -ATOM 400 O TYR B 264 21.359 116.053 57.408 1.00 64.60 -0.271 OA -ATOM 401 CB TYR B 264 20.377 115.623 60.086 1.00 72.77 0.058 C -ATOM 402 CG TYR B 264 20.176 115.757 61.577 1.00 75.27 -0.020 A -ATOM 403 CD1 TYR B 264 18.908 115.991 62.113 1.00 75.71 -0.002 A -ATOM 404 CD2 TYR B 264 21.256 115.663 62.455 1.00 77.83 -0.002 A -ATOM 405 CE1 TYR B 264 18.720 116.130 63.486 1.00 76.68 0.024 A -ATOM 406 CE2 TYR B 264 21.079 115.799 63.832 1.00 79.24 0.024 A -ATOM 407 CZ TYR B 264 19.809 116.033 64.339 1.00 78.85 0.089 A -ATOM 408 OH TYR B 264 19.632 116.170 65.696 1.00 78.63 -0.359 OA -ATOM 409 HH TYR B 264 20.378 116.104 66.280 1.00 0.00 0.217 HD -ATOM 410 N SER B 265 19.380 117.049 57.007 1.00 66.29 -0.336 N -ATOM 411 HN SER B 265 18.580 117.547 57.398 1.00 0.00 0.164 HD -ATOM 412 CA SER B 265 19.440 116.802 55.573 1.00 66.22 0.189 C -ATOM 413 C SER B 265 19.798 115.331 55.362 1.00 64.65 0.253 C -ATOM 414 O SER B 265 20.529 114.980 54.434 1.00 63.05 -0.270 OA -ATOM 415 CB SER B 265 20.499 117.697 54.920 1.00 68.73 0.169 C -ATOM 416 OG SER B 265 20.178 119.068 55.081 1.00 70.17 -0.380 OA -ATOM 417 HG SER B 265 20.834 119.623 54.676 1.00 0.00 0.211 HD -ATOM 418 N LEU B 266 19.276 114.479 56.241 1.00 61.41 -0.337 N -ATOM 419 HN LEU B 266 18.673 114.840 56.980 1.00 0.00 0.164 HD -ATOM 420 CA LEU B 266 19.538 113.048 56.181 1.00 57.93 0.159 C -ATOM 421 C LEU B 266 18.407 112.310 55.468 1.00 57.67 0.251 C -ATOM 422 O LEU B 266 17.225 112.548 55.740 1.00 54.50 -0.271 OA -ATOM 423 CB LEU B 266 19.683 112.484 57.598 1.00 56.97 0.032 C -ATOM 424 CG LEU B 266 20.673 111.342 57.852 1.00 59.28 0.002 C -ATOM 425 CD1 LEU B 266 20.200 110.555 59.065 1.00 57.02 0.000 C -ATOM 426 CD2 LEU B 266 20.776 110.424 56.643 1.00 58.58 0.000 C -ATOM 427 N THR B 267 18.774 111.420 54.549 1.00 55.26 -0.336 N -ATOM 428 HN THR B 267 19.765 111.291 54.346 1.00 0.00 0.164 HD -ATOM 429 CA THR B 267 17.787 110.627 53.828 1.00 52.79 0.186 C -ATOM 430 C THR B 267 17.434 109.441 54.717 1.00 50.47 0.253 C -ATOM 431 O THR B 267 18.314 108.711 55.170 1.00 48.81 -0.270 OA -ATOM 432 CB THR B 267 18.344 110.108 52.481 1.00 54.23 0.140 C -ATOM 433 CG2 THR B 267 17.377 109.106 51.842 1.00 53.50 0.034 C -ATOM 434 OG1 THR B 267 18.532 111.213 51.589 1.00 54.66 -0.382 OA -ATOM 435 HG1 THR B 267 19.132 111.834 51.985 1.00 0.00 0.210 HD -ATOM 436 N VAL B 268 16.147 109.257 54.974 1.00 48.41 -0.337 N -ATOM 437 HN VAL B 268 15.459 109.893 54.572 1.00 0.00 0.164 HD -ATOM 438 CA VAL B 268 15.701 108.161 55.822 1.00 45.25 0.159 C -ATOM 439 C VAL B 268 14.587 107.362 55.152 1.00 47.86 0.251 C -ATOM 440 O VAL B 268 14.134 107.702 54.056 1.00 44.86 -0.271 OA -ATOM 441 CB VAL B 268 15.177 108.694 57.175 1.00 44.91 0.029 C -ATOM 442 CG1 VAL B 268 16.252 109.534 57.865 1.00 43.88 0.002 C -ATOM 443 CG2 VAL B 268 13.920 109.517 56.950 1.00 36.94 0.002 C -ATOM 444 N ALA B 269 14.156 106.298 55.825 1.00 47.05 -0.338 N -ATOM 445 HN ALA B 269 14.595 106.071 56.717 1.00 0.00 0.164 HD -ATOM 446 CA ALA B 269 13.082 105.445 55.336 1.00 47.19 0.159 C -ATOM 447 C ALA B 269 11.943 105.556 56.342 1.00 48.39 0.251 C -ATOM 448 O ALA B 269 12.148 105.370 57.543 1.00 49.56 -0.271 OA -ATOM 449 CB ALA B 269 13.565 104.002 55.233 1.00 48.87 0.034 C -ATOM 450 N VAL B 270 10.745 105.858 55.857 1.00 48.12 -0.338 N -ATOM 451 HN VAL B 270 10.625 105.976 54.851 1.00 0.00 0.164 HD -ATOM 452 CA VAL B 270 9.597 106.023 56.742 1.00 49.64 0.159 C -ATOM 453 C VAL B 270 8.441 105.069 56.446 1.00 49.99 0.251 C -ATOM 454 O VAL B 270 7.790 105.174 55.411 1.00 49.78 -0.271 OA -ATOM 455 CB VAL B 270 9.047 107.467 56.667 1.00 49.44 0.029 C -ATOM 456 CG1 VAL B 270 8.094 107.719 57.826 1.00 49.97 0.002 C -ATOM 457 CG2 VAL B 270 10.195 108.468 56.670 1.00 50.87 0.002 C -ATOM 458 N LYS B 271 8.190 104.143 57.366 1.00 52.05 -0.338 N -ATOM 459 HN LYS B 271 8.780 104.097 58.197 1.00 0.00 0.164 HD -ATOM 460 CA LYS B 271 7.094 103.191 57.221 1.00 55.06 0.159 C -ATOM 461 C LYS B 271 5.859 103.854 57.822 1.00 57.88 0.251 C -ATOM 462 O LYS B 271 5.951 104.530 58.848 1.00 57.00 -0.271 OA -ATOM 463 CB LYS B 271 7.409 101.902 57.979 1.00 53.63 0.032 C -ATOM 464 CG LYS B 271 6.390 100.785 57.810 1.00 55.33 0.004 C -ATOM 465 CD LYS B 271 6.731 99.610 58.727 1.00 57.31 0.032 C -ATOM 466 CE LYS B 271 5.854 98.387 58.471 1.00 56.69 0.206 C -ATOM 467 NZ LYS B 271 6.286 97.620 57.269 1.00 56.31 -0.064 N -ATOM 468 HZ1 LYS B 271 5.700 96.803 57.098 1.00 0.00 0.275 HD -ATOM 469 HZ2 LYS B 271 7.270 97.360 57.333 1.00 0.00 0.275 HD -ATOM 470 HZ3 LYS B 271 6.329 98.220 56.446 1.00 0.00 0.275 HD -ATOM 471 N THR B 272 4.706 103.665 57.192 1.00 60.22 -0.336 N -ATOM 472 HN THR B 272 4.678 103.091 56.349 1.00 0.00 0.164 HD -ATOM 473 CA THR B 272 3.481 104.270 57.693 1.00 61.91 0.186 C -ATOM 474 C THR B 272 2.277 103.361 57.494 1.00 65.00 0.253 C -ATOM 475 O THR B 272 2.417 102.218 57.066 1.00 66.02 -0.270 OA -ATOM 476 CB THR B 272 3.222 105.626 57.000 1.00 62.24 0.140 C -ATOM 477 CG2 THR B 272 3.082 105.439 55.499 1.00 60.70 0.034 C -ATOM 478 OG1 THR B 272 2.027 106.217 57.527 1.00 62.42 -0.382 OA -ATOM 479 HG1 THR B 272 1.868 107.051 57.101 1.00 0.00 0.210 HD -ATOM 480 N LEU B 273 1.096 103.876 57.824 1.00 69.90 -0.337 N -ATOM 481 HN LEU B 273 1.060 104.828 58.189 1.00 0.00 0.164 HD -ATOM 482 CA LEU B 273 -0.150 103.131 57.683 1.00 74.23 0.159 C -ATOM 483 C LEU B 273 -1.199 103.974 56.968 1.00 78.99 0.251 C -ATOM 484 O LEU B 273 -1.450 105.117 57.351 1.00 78.83 -0.271 OA -ATOM 485 CB LEU B 273 -0.699 102.735 59.055 1.00 72.19 0.032 C -ATOM 486 CG LEU B 273 0.086 101.748 59.920 1.00 73.70 0.002 C -ATOM 487 CD1 LEU B 273 -0.610 101.601 61.267 1.00 70.32 0.000 C -ATOM 488 CD2 LEU B 273 0.185 100.404 59.215 1.00 70.64 0.000 C -ATOM 489 N LYS B 274 -1.810 103.411 55.929 1.00 85.50 -0.338 N -ATOM 490 HN LYS B 274 -1.544 102.469 55.641 1.00 0.00 0.164 HD -ATOM 491 CA LYS B 274 -2.855 104.118 55.194 1.00 91.76 0.159 C -ATOM 492 C LYS B 274 -4.045 104.161 56.149 1.00 94.47 0.251 C -ATOM 493 O LYS B 274 -3.912 103.771 57.308 1.00 95.87 -0.271 OA -ATOM 494 CB LYS B 274 -3.224 103.349 53.922 1.00 92.85 0.032 C -ATOM 495 CG LYS B 274 -4.164 104.098 52.990 1.00 96.08 0.004 C -ATOM 496 CD LYS B 274 -4.453 103.299 51.732 1.00 97.23 0.032 C -ATOM 497 CE LYS B 274 -5.304 104.098 50.759 1.00 98.90 0.206 C -ATOM 498 NZ LYS B 274 -5.600 103.325 49.521 1.00100.97 -0.064 N -ATOM 499 HZ1 LYS B 274 -6.171 103.861 48.868 1.00 0.00 0.275 HD -ATOM 500 HZ2 LYS B 274 -6.029 102.426 49.738 1.00 0.00 0.275 HD -ATOM 501 HZ3 LYS B 274 -4.744 102.991 49.078 1.00 0.00 0.275 HD -ATOM 502 N GLU B 275 -5.203 104.630 55.697 1.00 97.92 -0.338 N -ATOM 503 HN GLU B 275 -5.293 104.963 54.737 1.00 0.00 0.164 HD -ATOM 504 CA GLU B 275 -6.340 104.657 56.605 1.00100.28 0.160 C -ATOM 505 C GLU B 275 -7.215 103.424 56.425 1.00101.72 0.251 C -ATOM 506 O GLU B 275 -8.150 103.193 57.194 1.00101.97 -0.271 OA -ATOM 507 CB GLU B 275 -7.164 105.932 56.438 1.00100.43 0.043 C -ATOM 508 CG GLU B 275 -7.997 106.215 57.676 1.00100.24 0.100 C -ATOM 509 CD GLU B 275 -7.191 106.034 58.956 1.00100.38 0.185 C -ATOM 510 OE1 GLU B 275 -6.336 106.895 59.259 1.00 98.84 -0.647 OA -ATOM 511 OE2 GLU B 275 -7.402 105.016 59.653 1.00100.82 -0.647 OA -ATOM 512 N ASP B 276 -6.903 102.633 55.403 1.00103.05 -0.337 N -ATOM 513 HN ASP B 276 -6.144 102.903 54.778 1.00 0.00 0.164 HD -ATOM 514 CA ASP B 276 -7.621 101.390 55.156 1.00104.98 0.170 C -ATOM 515 C ASP B 276 -6.941 100.405 56.099 1.00105.15 0.252 C -ATOM 516 O ASP B 276 -7.049 99.186 55.950 1.00105.29 -0.271 OA -ATOM 517 CB ASP B 276 -7.434 100.930 53.706 1.00106.53 0.129 C -ATOM 518 CG ASP B 276 -8.137 101.831 52.710 1.00107.89 0.188 C -ATOM 519 OD1 ASP B 276 -9.375 101.965 52.800 1.00109.35 -0.647 OA -ATOM 520 OD2 ASP B 276 -7.454 102.403 51.834 1.00108.37 -0.647 OA -ATOM 521 N THR B 277 -6.235 100.970 57.075 1.00104.63 -0.336 N -ATOM 522 HN THR B 277 -6.218 101.988 57.135 1.00 0.00 0.164 HD -ATOM 523 CA THR B 277 -5.487 100.205 58.060 1.00103.55 0.186 C -ATOM 524 C THR B 277 -6.312 99.675 59.221 1.00103.34 0.253 C -ATOM 525 O THR B 277 -7.326 100.252 59.612 1.00102.49 -0.270 OA -ATOM 526 CB THR B 277 -4.347 101.043 58.659 1.00103.05 0.140 C -ATOM 527 CG2 THR B 277 -4.915 102.218 59.446 1.00102.80 0.034 C -ATOM 528 OG1 THR B 277 -3.566 100.226 59.541 1.00101.90 -0.382 OA -ATOM 529 HG1 THR B 277 -2.861 100.744 59.911 1.00 0.00 0.210 HD -ATOM 530 N MET B 278 -5.835 98.566 59.770 1.00103.95 -0.337 N -ATOM 531 HN MET B 278 -4.986 98.162 59.374 1.00 0.00 0.164 HD -ATOM 532 CA MET B 278 -6.448 97.891 60.902 1.00104.51 0.160 C -ATOM 533 C MET B 278 -5.283 97.213 61.612 1.00103.42 0.251 C -ATOM 534 O MET B 278 -5.470 96.346 62.466 1.00103.29 -0.271 OA -ATOM 535 CB MET B 278 -7.447 96.833 60.425 1.00107.28 0.043 C -ATOM 536 CG MET B 278 -7.691 96.811 58.918 1.00110.25 0.060 C -ATOM 537 SD MET B 278 -6.211 96.432 57.943 1.00113.17 -0.139 SA -ATOM 538 CE MET B 278 -6.224 94.642 57.973 1.00111.45 0.069 C -ATOM 539 N GLU B 279 -4.076 97.626 61.234 1.00101.14 -0.338 N -ATOM 540 HN GLU B 279 -4.013 98.357 60.526 1.00 0.00 0.164 HD -ATOM 541 CA GLU B 279 -2.840 97.083 61.784 1.00 99.12 0.160 C -ATOM 542 C GLU B 279 -2.216 97.998 62.830 1.00 96.18 0.251 C -ATOM 543 O GLU B 279 -1.084 97.776 63.254 1.00 96.31 -0.271 OA -ATOM 544 CB GLU B 279 -1.826 96.863 60.658 1.00100.60 0.043 C -ATOM 545 CG GLU B 279 -2.276 95.905 59.573 1.00103.02 0.100 C -ATOM 546 CD GLU B 279 -2.431 94.487 60.079 1.00105.50 0.185 C -ATOM 547 OE1 GLU B 279 -3.335 94.242 60.906 1.00106.49 -0.647 OA -ATOM 548 OE2 GLU B 279 -1.641 93.616 59.652 1.00107.15 -0.647 OA -ATOM 549 N VAL B 280 -2.951 99.023 63.246 1.00 92.52 -0.338 N -ATOM 550 HN VAL B 280 -3.891 99.150 62.870 1.00 0.00 0.164 HD -ATOM 551 CA VAL B 280 -2.440 99.969 64.229 1.00 89.59 0.159 C -ATOM 552 C VAL B 280 -1.720 99.314 65.406 1.00 87.63 0.251 C -ATOM 553 O VAL B 280 -0.676 99.797 65.838 1.00 86.63 -0.271 OA -ATOM 554 CB VAL B 280 -3.566 100.866 64.773 1.00 89.38 0.029 C -ATOM 555 CG1 VAL B 280 -4.129 101.724 63.653 1.00 88.74 0.002 C -ATOM 556 CG2 VAL B 280 -4.659 100.012 65.389 1.00 92.53 0.002 C -ATOM 557 N GLU B 281 -2.266 98.214 65.916 1.00 84.68 -0.338 N -ATOM 558 HN GLU B 281 -3.127 97.847 65.511 1.00 0.00 0.164 HD -ATOM 559 CA GLU B 281 -1.652 97.524 67.047 1.00 82.76 0.160 C -ATOM 560 C GLU B 281 -0.429 96.700 66.659 1.00 79.03 0.251 C -ATOM 561 O GLU B 281 0.555 96.645 67.397 1.00 77.33 -0.271 OA -ATOM 562 CB GLU B 281 -2.680 96.633 67.748 1.00 86.09 0.043 C -ATOM 563 CG GLU B 281 -3.687 97.417 68.579 1.00 91.22 0.100 C -ATOM 564 CD GLU B 281 -3.029 98.215 69.696 1.00 93.29 0.185 C -ATOM 565 OE1 GLU B 281 -3.727 99.024 70.345 1.00 93.64 -0.647 OA -ATOM 566 OE2 GLU B 281 -1.814 98.032 69.931 1.00 94.45 -0.647 OA -ATOM 567 N GLU B 282 -0.496 96.054 65.502 1.00 75.09 -0.338 N -ATOM 568 HN GLU B 282 -1.343 96.122 64.938 1.00 0.00 0.164 HD -ATOM 569 CA GLU B 282 0.618 95.251 65.025 1.00 71.97 0.160 C -ATOM 570 C GLU B 282 1.754 96.212 64.673 1.00 67.60 0.251 C -ATOM 571 O GLU B 282 2.931 95.868 64.765 1.00 64.84 -0.271 OA -ATOM 572 CB GLU B 282 0.186 94.458 63.791 1.00 76.83 0.043 C -ATOM 573 CG GLU B 282 1.125 93.337 63.389 1.00 83.01 0.100 C -ATOM 574 CD GLU B 282 0.578 92.526 62.225 1.00 88.27 0.185 C -ATOM 575 OE1 GLU B 282 -0.541 91.981 62.353 1.00 89.82 -0.647 OA -ATOM 576 OE2 GLU B 282 1.266 92.433 61.186 1.00 90.10 -0.647 OA -ATOM 577 N PHE B 283 1.376 97.424 64.276 1.00 63.09 -0.337 N -ATOM 578 HN PHE B 283 0.378 97.630 64.226 1.00 0.00 0.164 HD -ATOM 579 CA PHE B 283 2.322 98.473 63.909 1.00 59.37 0.164 C -ATOM 580 C PHE B 283 2.997 98.968 65.185 1.00 57.26 0.251 C -ATOM 581 O PHE B 283 4.224 99.035 65.268 1.00 54.76 -0.271 OA -ATOM 582 CB PHE B 283 1.581 99.638 63.240 1.00 59.27 0.058 C -ATOM 583 CG PHE B 283 2.486 100.634 62.564 1.00 59.97 -0.020 A -ATOM 584 CD1 PHE B 283 3.035 100.360 61.316 1.00 59.46 -0.004 A -ATOM 585 CD2 PHE B 283 2.785 101.849 63.173 1.00 60.33 -0.004 A -ATOM 586 CE1 PHE B 283 3.867 101.283 60.683 1.00 61.21 -0.000 A -ATOM 587 CE2 PHE B 283 3.616 102.775 62.549 1.00 58.23 -0.000 A -ATOM 588 CZ PHE B 283 4.157 102.492 61.300 1.00 59.44 -0.000 A -ATOM 589 N LEU B 284 2.178 99.301 66.179 1.00 52.71 -0.338 N -ATOM 590 HN LEU B 284 1.172 99.209 66.041 1.00 0.00 0.164 HD -ATOM 591 CA LEU B 284 2.672 99.792 67.457 1.00 53.35 0.159 C -ATOM 592 C LEU B 284 3.517 98.758 68.195 1.00 53.18 0.251 C -ATOM 593 O LEU B 284 4.391 99.110 68.991 1.00 51.48 -0.271 OA -ATOM 594 CB LEU B 284 1.499 100.250 68.324 1.00 52.15 0.032 C -ATOM 595 CG LEU B 284 0.780 101.470 67.739 1.00 54.72 0.002 C -ATOM 596 CD1 LEU B 284 -0.474 101.775 68.541 1.00 56.37 0.000 C -ATOM 597 CD2 LEU B 284 1.728 102.662 67.736 1.00 53.48 0.000 C -ATOM 598 N LYS B 285 3.261 97.482 67.931 1.00 51.93 -0.338 N -ATOM 599 HN LYS B 285 2.514 97.241 67.279 1.00 0.00 0.164 HD -ATOM 600 CA LYS B 285 4.036 96.424 68.563 1.00 53.06 0.159 C -ATOM 601 C LYS B 285 5.415 96.413 67.912 1.00 51.25 0.251 C -ATOM 602 O LYS B 285 6.429 96.187 68.571 1.00 48.02 -0.271 OA -ATOM 603 CB LYS B 285 3.359 95.066 68.366 1.00 57.20 0.032 C -ATOM 604 CG LYS B 285 4.169 93.888 68.898 1.00 63.69 0.004 C -ATOM 605 CD LYS B 285 4.454 94.027 70.390 1.00 69.42 0.032 C -ATOM 606 CE LYS B 285 5.271 92.849 70.914 1.00 71.42 0.206 C -ATOM 607 NZ LYS B 285 5.522 92.947 72.383 1.00 72.02 -0.064 N -ATOM 608 HZ1 LYS B 285 6.068 92.160 72.733 1.00 0.00 0.275 HD -ATOM 609 HZ2 LYS B 285 4.649 93.050 72.901 1.00 0.00 0.275 HD -ATOM 610 HZ3 LYS B 285 5.960 93.836 72.624 1.00 0.00 0.275 HD -ATOM 611 N GLU B 286 5.441 96.664 66.608 1.00 50.09 -0.338 N -ATOM 612 HN GLU B 286 4.565 96.839 66.116 1.00 0.00 0.164 HD -ATOM 613 CA GLU B 286 6.692 96.695 65.868 1.00 47.74 0.160 C -ATOM 614 C GLU B 286 7.551 97.848 66.389 1.00 45.82 0.251 C -ATOM 615 O GLU B 286 8.749 97.689 66.615 1.00 44.03 -0.271 OA -ATOM 616 CB GLU B 286 6.427 96.897 64.381 1.00 45.24 0.043 C -ATOM 617 CG GLU B 286 7.589 96.475 63.514 1.00 47.98 0.100 C -ATOM 618 CD GLU B 286 7.484 96.993 62.102 1.00 47.43 0.185 C -ATOM 619 OE1 GLU B 286 6.349 97.191 61.615 1.00 51.18 -0.647 OA -ATOM 620 OE2 GLU B 286 8.542 97.190 61.473 1.00 47.40 -0.647 OA -ATOM 621 N ALA B 287 6.928 99.008 66.571 1.00 43.23 -0.338 N -ATOM 622 HN ALA B 287 5.933 99.076 66.355 1.00 0.00 0.164 HD -ATOM 623 CA ALA B 287 7.629 100.186 67.071 1.00 45.43 0.159 C -ATOM 624 C ALA B 287 8.267 99.875 68.415 1.00 45.06 0.251 C -ATOM 625 O ALA B 287 9.474 100.036 68.593 1.00 44.64 -0.271 OA -ATOM 626 CB ALA B 287 6.667 101.343 67.215 1.00 41.17 0.034 C -ATOM 627 N ALA B 288 7.444 99.422 69.356 1.00 45.79 -0.338 N -ATOM 628 HN ALA B 288 6.455 99.311 69.134 1.00 0.00 0.164 HD -ATOM 629 CA ALA B 288 7.909 99.079 70.696 1.00 44.49 0.159 C -ATOM 630 C ALA B 288 9.071 98.091 70.671 1.00 42.85 0.251 C -ATOM 631 O ALA B 288 10.043 98.256 71.404 1.00 43.86 -0.271 OA -ATOM 632 CB ALA B 288 6.757 98.505 71.517 1.00 43.92 0.034 C -ATOM 633 N VAL B 289 8.966 97.064 69.834 1.00 43.67 -0.338 N -ATOM 634 HN VAL B 289 8.133 96.981 69.251 1.00 0.00 0.164 HD -ATOM 635 CA VAL B 289 10.015 96.050 69.728 1.00 44.66 0.159 C -ATOM 636 C VAL B 289 11.327 96.640 69.214 1.00 42.18 0.251 C -ATOM 637 O VAL B 289 12.409 96.283 69.683 1.00 41.46 -0.271 OA -ATOM 638 CB VAL B 289 9.596 94.904 68.774 1.00 48.14 0.029 C -ATOM 639 CG1 VAL B 289 10.755 93.931 68.582 1.00 49.47 0.002 C -ATOM 640 CG2 VAL B 289 8.385 94.176 69.340 1.00 53.04 0.002 C -ATOM 641 N MET B 290 11.229 97.538 68.242 1.00 38.63 -0.337 N -ATOM 642 HN MET B 290 10.308 97.799 67.889 1.00 0.00 0.164 HD -ATOM 643 CA MET B 290 12.418 98.157 67.671 1.00 40.62 0.160 C -ATOM 644 C MET B 290 13.174 99.021 68.680 1.00 40.97 0.251 C -ATOM 645 O MET B 290 14.370 99.269 68.521 1.00 41.99 -0.271 OA -ATOM 646 CB MET B 290 12.032 98.977 66.442 1.00 37.94 0.043 C -ATOM 647 CG MET B 290 11.593 98.114 65.263 1.00 35.51 0.060 C -ATOM 648 SD MET B 290 11.144 99.096 63.826 1.00 40.33 -0.139 SA -ATOM 649 CE MET B 290 12.791 99.594 63.254 1.00 35.00 0.069 C -ATOM 650 N LYS B 291 12.483 99.458 69.729 1.00 41.50 -0.338 N -ATOM 651 HN LYS B 291 11.496 99.216 69.815 1.00 0.00 0.164 HD -ATOM 652 CA LYS B 291 13.112 100.278 70.759 1.00 44.03 0.159 C -ATOM 653 C LYS B 291 13.929 99.425 71.730 1.00 44.63 0.251 C -ATOM 654 O LYS B 291 14.753 99.945 72.481 1.00 42.52 -0.271 OA -ATOM 655 CB LYS B 291 12.046 101.054 71.532 1.00 39.81 0.032 C -ATOM 656 CG LYS B 291 11.191 101.957 70.661 1.00 43.52 0.004 C -ATOM 657 CD LYS B 291 10.009 102.523 71.438 1.00 42.55 0.032 C -ATOM 658 CE LYS B 291 9.118 103.364 70.541 1.00 44.59 0.206 C -ATOM 659 NZ LYS B 291 7.934 103.906 71.265 1.00 46.83 -0.064 N -ATOM 660 HZ1 LYS B 291 7.335 104.471 70.662 1.00 0.00 0.275 HD -ATOM 661 HZ2 LYS B 291 8.217 104.427 72.095 1.00 0.00 0.275 HD -ATOM 662 HZ3 LYS B 291 7.404 103.159 71.714 1.00 0.00 0.275 HD -ATOM 663 N GLU B 292 13.709 98.113 71.700 1.00 47.71 -0.338 N -ATOM 664 HN GLU B 292 13.034 97.738 71.033 1.00 0.00 0.164 HD -ATOM 665 CA GLU B 292 14.409 97.194 72.597 1.00 48.45 0.160 C -ATOM 666 C GLU B 292 15.693 96.641 72.000 1.00 50.15 0.251 C -ATOM 667 O GLU B 292 16.502 96.043 72.711 1.00 50.66 -0.271 OA -ATOM 668 CB GLU B 292 13.513 96.003 72.958 1.00 50.97 0.043 C -ATOM 669 CG GLU B 292 12.121 96.353 73.442 1.00 57.08 0.100 C -ATOM 670 CD GLU B 292 12.136 97.269 74.644 1.00 64.10 0.185 C -ATOM 671 OE1 GLU B 292 12.947 97.032 75.566 1.00 68.18 -0.647 OA -ATOM 672 OE2 GLU B 292 11.329 98.222 74.672 1.00 65.90 -0.647 OA -ATOM 673 N ILE B 293 15.886 96.829 70.699 1.00 47.45 -0.338 N -ATOM 674 HN ILE B 293 15.201 97.349 70.150 1.00 0.00 0.164 HD -ATOM 675 CA ILE B 293 17.074 96.292 70.062 1.00 48.13 0.159 C -ATOM 676 C ILE B 293 18.024 97.326 69.471 1.00 47.34 0.251 C -ATOM 677 O ILE B 293 17.611 98.315 68.863 1.00 44.83 -0.271 OA -ATOM 678 CB ILE B 293 16.688 95.251 68.978 1.00 48.96 0.029 C -ATOM 679 CG1 ILE B 293 15.659 95.843 68.018 1.00 47.32 0.002 C -ATOM 680 CG2 ILE B 293 16.112 94.009 69.642 1.00 52.23 0.002 C -ATOM 681 CD1 ILE B 293 15.171 94.864 66.966 1.00 50.69 0.000 C -ATOM 682 N LYS B 294 19.312 97.082 69.675 1.00 45.70 -0.338 N -ATOM 683 HN LYS B 294 19.582 96.248 70.197 1.00 0.00 0.164 HD -ATOM 684 CA LYS B 294 20.347 97.968 69.176 1.00 48.55 0.159 C -ATOM 685 C LYS B 294 21.572 97.125 68.874 1.00 45.37 0.251 C -ATOM 686 O LYS B 294 22.109 96.456 69.752 1.00 45.93 -0.271 OA -ATOM 687 CB LYS B 294 20.693 99.034 70.219 1.00 48.34 0.032 C -ATOM 688 CG LYS B 294 21.737 100.024 69.741 1.00 57.58 0.004 C -ATOM 689 CD LYS B 294 22.142 100.990 70.844 1.00 62.78 0.032 C -ATOM 690 CE LYS B 294 23.178 101.980 70.340 1.00 64.80 0.206 C -ATOM 691 NZ LYS B 294 23.707 102.824 71.445 1.00 70.90 -0.064 N -ATOM 692 HZ1 LYS B 294 24.403 103.489 71.107 1.00 0.00 0.275 HD -ATOM 693 HZ2 LYS B 294 24.075 102.254 72.207 1.00 0.00 0.275 HD -ATOM 694 HZ3 LYS B 294 22.955 103.294 71.949 1.00 0.00 0.275 HD -ATOM 695 N HIS B 295 22.003 97.155 67.622 1.00 44.78 -0.337 N -ATOM 696 HN HIS B 295 21.510 97.731 66.939 1.00 0.00 0.164 HD -ATOM 697 CA HIS B 295 23.162 96.386 67.198 1.00 41.63 0.166 C -ATOM 698 C HIS B 295 23.667 97.022 65.915 1.00 39.81 0.254 C -ATOM 699 O HIS B 295 22.876 97.515 65.107 1.00 37.71 -0.270 OA -ATOM 700 CB HIS B 295 22.761 94.929 66.946 1.00 41.78 0.077 C -ATOM 701 CG HIS B 295 23.920 94.002 66.736 1.00 39.91 0.054 A -ATOM 702 CD2 HIS B 295 24.527 93.133 67.578 1.00 38.92 0.086 A -ATOM 703 ND1 HIS B 295 24.580 93.891 65.531 1.00 39.97 -0.340 N -ATOM 704 HD1 HIS B 295 24.363 94.423 64.688 1.00 0.00 0.167 HD -ATOM 705 CE1 HIS B 295 25.538 92.988 65.638 1.00 39.92 0.151 A -ATOM 706 NE2 HIS B 295 25.528 92.513 66.869 1.00 39.29 -0.336 N -ATOM 707 HE2 HIS B 295 26.160 91.801 67.235 1.00 0.00 0.168 HD -ATOM 708 N PRO B 296 24.993 97.035 65.712 1.00 38.89 -0.312 N -ATOM 709 CA PRO B 296 25.538 97.634 64.492 1.00 40.88 0.163 C -ATOM 710 C PRO B 296 25.086 96.924 63.218 1.00 39.02 0.251 C -ATOM 711 O PRO B 296 25.135 97.496 62.132 1.00 41.49 -0.271 OA -ATOM 712 CB PRO B 296 27.051 97.555 64.707 1.00 38.73 0.034 C -ATOM 713 CG PRO B 296 27.210 96.383 65.620 1.00 45.47 0.027 C -ATOM 714 CD PRO B 296 26.073 96.561 66.592 1.00 43.33 0.105 C -ATOM 715 N ASN B 297 24.631 95.684 63.351 1.00 36.42 -0.337 N -ATOM 716 HN ASN B 297 24.594 95.251 64.274 1.00 0.00 0.164 HD -ATOM 717 CA ASN B 297 24.186 94.942 62.183 1.00 38.46 0.169 C -ATOM 718 C ASN B 297 22.679 94.703 62.105 1.00 37.08 0.251 C -ATOM 719 O ASN B 297 22.228 93.770 61.451 1.00 37.87 -0.271 OA -ATOM 720 CB ASN B 297 24.959 93.625 62.078 1.00 35.04 0.119 C -ATOM 721 CG ASN B 297 26.440 93.849 61.790 1.00 37.96 0.230 C -ATOM 722 ND2 ASN B 297 26.739 94.379 60.608 1.00 34.80 -0.369 N -ATOM 723 1HD2 ASN B 297 26.027 94.616 59.917 1.00 0.00 0.159 HD -ATOM 724 2HD2 ASN B 297 27.729 94.529 60.415 1.00 0.00 0.159 HD -ATOM 725 OD1 ASN B 297 27.298 93.563 62.623 1.00 41.01 -0.273 OA -ATOM 726 N LEU B 298 21.915 95.563 62.778 1.00 37.90 -0.338 N -ATOM 727 HN LEU B 298 22.375 96.285 63.332 1.00 0.00 0.164 HD -ATOM 728 CA LEU B 298 20.448 95.528 62.765 1.00 35.52 0.159 C -ATOM 729 C LEU B 298 20.005 96.925 62.335 1.00 37.04 0.251 C -ATOM 730 O LEU B 298 20.478 97.921 62.885 1.00 40.44 -0.271 OA -ATOM 731 CB LEU B 298 19.885 95.220 64.160 1.00 38.34 0.032 C -ATOM 732 CG LEU B 298 19.834 93.756 64.618 1.00 40.46 0.002 C -ATOM 733 CD1 LEU B 298 19.328 93.686 66.048 1.00 46.77 0.000 C -ATOM 734 CD2 LEU B 298 18.912 92.957 63.699 1.00 43.88 0.000 C -ATOM 735 N VAL B 299 19.112 97.013 61.353 1.00 40.02 -0.338 N -ATOM 736 HN VAL B 299 18.741 96.164 60.927 1.00 0.00 0.164 HD -ATOM 737 CA VAL B 299 18.660 98.322 60.881 1.00 40.09 0.159 C -ATOM 738 C VAL B 299 18.421 99.236 62.088 1.00 41.93 0.251 C -ATOM 739 O VAL B 299 17.810 98.828 63.074 1.00 39.37 -0.271 OA -ATOM 740 CB VAL B 299 17.378 98.202 60.013 1.00 43.03 0.029 C -ATOM 741 CG1 VAL B 299 16.186 97.773 60.866 1.00 33.94 0.002 C -ATOM 742 CG2 VAL B 299 17.115 99.518 59.293 1.00 40.22 0.002 C -ATOM 743 N GLN B 300 18.929 100.463 62.006 1.00 41.69 -0.338 N -ATOM 744 HN GLN B 300 19.409 100.742 61.150 1.00 0.00 0.164 HD -ATOM 745 CA GLN B 300 18.822 101.422 63.101 1.00 42.82 0.160 C -ATOM 746 C GLN B 300 17.542 102.256 63.160 1.00 39.69 0.251 C -ATOM 747 O GLN B 300 17.201 102.974 62.220 1.00 39.77 -0.271 OA -ATOM 748 CB GLN B 300 20.039 102.358 63.073 1.00 48.28 0.042 C -ATOM 749 CG GLN B 300 20.006 103.482 64.105 1.00 54.40 0.090 C -ATOM 750 CD GLN B 300 21.277 104.319 64.106 1.00 58.81 0.227 C -ATOM 751 NE2 GLN B 300 21.805 104.591 65.295 1.00 60.51 -0.369 N -ATOM 752 1HE2 GLN B 300 22.657 105.152 65.296 1.00 0.00 0.159 HD -ATOM 753 2HE2 GLN B 300 21.395 104.256 66.167 1.00 0.00 0.159 HD -ATOM 754 OE1 GLN B 300 21.773 104.724 63.051 1.00 60.74 -0.273 OA -ATOM 755 N LEU B 301 16.834 102.153 64.277 1.00 39.92 -0.338 N -ATOM 756 HN LEU B 301 17.150 101.520 65.012 1.00 0.00 0.164 HD -ATOM 757 CA LEU B 301 15.614 102.925 64.477 1.00 38.27 0.159 C -ATOM 758 C LEU B 301 16.035 104.359 64.781 1.00 39.61 0.251 C -ATOM 759 O LEU B 301 16.908 104.585 65.617 1.00 37.55 -0.271 OA -ATOM 760 CB LEU B 301 14.817 102.362 65.657 1.00 42.60 0.032 C -ATOM 761 CG LEU B 301 13.647 103.204 66.176 1.00 44.54 0.002 C -ATOM 762 CD1 LEU B 301 12.585 103.330 65.091 1.00 47.25 0.000 C -ATOM 763 CD2 LEU B 301 13.061 102.559 67.430 1.00 42.06 0.000 C -ATOM 764 N LEU B 302 15.422 105.326 64.105 1.00 41.87 -0.338 N -ATOM 765 HN LEU B 302 14.703 105.087 63.422 1.00 0.00 0.164 HD -ATOM 766 CA LEU B 302 15.766 106.723 64.329 1.00 42.94 0.159 C -ATOM 767 C LEU B 302 14.674 107.459 65.090 1.00 46.38 0.251 C -ATOM 768 O LEU B 302 14.932 108.479 65.731 1.00 47.22 -0.271 OA -ATOM 769 CB LEU B 302 16.042 107.423 62.996 1.00 40.70 0.032 C -ATOM 770 CG LEU B 302 17.296 106.916 62.279 1.00 40.15 0.002 C -ATOM 771 CD1 LEU B 302 17.503 107.670 60.972 1.00 37.70 0.000 C -ATOM 772 CD2 LEU B 302 18.494 107.100 63.194 1.00 39.61 0.000 C -ATOM 773 N GLY B 303 13.455 106.938 65.024 1.00 46.94 -0.336 N -ATOM 774 HN GLY B 303 13.293 106.091 64.480 1.00 0.00 0.164 HD -ATOM 775 CA GLY B 303 12.353 107.569 65.723 1.00 45.87 0.189 C -ATOM 776 C GLY B 303 10.998 107.072 65.257 1.00 49.88 0.253 C -ATOM 777 O GLY B 303 10.902 106.227 64.361 1.00 48.56 -0.270 OA -ATOM 778 N VAL B 304 9.945 107.594 65.877 1.00 47.71 -0.337 N -ATOM 779 HN VAL B 304 10.094 108.276 66.621 1.00 0.00 0.164 HD -ATOM 780 CA VAL B 304 8.586 107.219 65.523 1.00 48.60 0.159 C -ATOM 781 C VAL B 304 7.653 108.412 65.673 1.00 51.43 0.251 C -ATOM 782 O VAL B 304 8.003 109.426 66.275 1.00 50.21 -0.271 OA -ATOM 783 CB VAL B 304 8.039 106.089 66.432 1.00 47.34 0.029 C -ATOM 784 CG1 VAL B 304 9.014 104.913 66.472 1.00 42.52 0.002 C -ATOM 785 CG2 VAL B 304 7.776 106.632 67.831 1.00 45.85 0.002 C -ATOM 786 N CYS B 305 6.463 108.270 65.105 1.00 53.91 -0.337 N -ATOM 787 HN CYS B 305 6.273 107.410 64.590 1.00 0.00 0.164 HD -ATOM 788 CA CYS B 305 5.416 109.275 65.178 1.00 55.79 0.171 C -ATOM 789 C CYS B 305 4.159 108.444 65.383 1.00 59.32 0.252 C -ATOM 790 O CYS B 305 3.495 108.060 64.423 1.00 60.75 -0.271 OA -ATOM 791 CB CYS B 305 5.321 110.062 63.874 1.00 54.76 0.100 C -ATOM 792 SG CYS B 305 6.755 111.082 63.524 1.00 54.65 -0.080 SA -ATOM 793 N THR B 306 3.854 108.150 66.642 1.00 63.16 -0.336 N -ATOM 794 HN THR B 306 4.442 108.507 67.395 1.00 0.00 0.164 HD -ATOM 795 CA THR B 306 2.700 107.330 66.969 1.00 66.97 0.186 C -ATOM 796 C THR B 306 1.766 107.932 68.012 1.00 69.42 0.253 C -ATOM 797 O THR B 306 1.186 107.214 68.827 1.00 70.15 -0.270 OA -ATOM 798 CB THR B 306 3.151 105.930 67.435 1.00 66.09 0.140 C -ATOM 799 CG2 THR B 306 3.688 105.130 66.259 1.00 65.86 0.034 C -ATOM 800 OG1 THR B 306 4.182 106.060 68.420 1.00 65.74 -0.382 OA -ATOM 801 HG1 THR B 306 4.460 105.198 68.707 1.00 0.00 0.210 HD -ATOM 802 N ARG B 307 1.627 109.252 67.988 1.00 72.21 -0.337 N -ATOM 803 HN ARG B 307 2.158 109.799 67.311 1.00 0.00 0.164 HD -ATOM 804 CA ARG B 307 0.729 109.934 68.912 1.00 75.89 0.159 C -ATOM 805 C ARG B 307 -0.561 110.230 68.158 1.00 77.84 0.251 C -ATOM 806 O ARG B 307 -1.656 110.158 68.713 1.00 78.89 -0.271 OA -ATOM 807 CB ARG B 307 1.337 111.249 69.396 1.00 76.46 0.034 C -ATOM 808 CG ARG B 307 2.589 111.102 70.230 1.00 77.44 0.027 C -ATOM 809 CD ARG B 307 2.928 112.426 70.891 1.00 79.57 0.116 C -ATOM 810 NE ARG B 307 1.880 112.857 71.813 1.00 81.27 -0.212 N -ATOM 811 HE ARG B 307 1.391 113.728 71.605 1.00 0.00 0.178 HD -ATOM 812 CZ ARG B 307 1.521 112.190 72.906 1.00 82.29 0.666 C -ATOM 813 NH1 ARG B 307 2.125 111.051 73.225 1.00 82.63 -0.235 N -ATOM 814 1HH1 ARG B 307 1.850 110.539 74.063 1.00 0.00 0.174 HD -ATOM 815 2HH1 ARG B 307 2.869 110.688 72.628 1.00 0.00 0.174 HD -ATOM 816 NH2 ARG B 307 0.555 112.661 73.681 1.00 82.10 -0.235 N -ATOM 817 1HH2 ARG B 307 0.280 112.149 74.519 1.00 0.00 0.174 HD -ATOM 818 2HH2 ARG B 307 0.091 113.536 73.436 1.00 0.00 0.174 HD -ATOM 819 N GLU B 308 -0.407 110.559 66.880 1.00 78.98 -0.338 N -ATOM 820 HN GLU B 308 0.537 110.590 66.495 1.00 0.00 0.164 HD -ATOM 821 CA GLU B 308 -1.527 110.877 66.006 1.00 79.65 0.160 C -ATOM 822 C GLU B 308 -1.210 110.376 64.598 1.00 79.06 0.254 C -ATOM 823 O GLU B 308 -0.045 110.289 64.212 1.00 80.11 -0.270 OA -ATOM 824 CB GLU B 308 -1.754 112.390 65.996 1.00 81.27 0.043 C -ATOM 825 CG GLU B 308 -2.140 112.950 67.358 1.00 85.08 0.100 C -ATOM 826 CD GLU B 308 -1.881 114.440 67.486 1.00 87.37 0.185 C -ATOM 827 OE1 GLU B 308 -0.704 114.849 67.396 1.00 88.19 -0.647 OA -ATOM 828 OE2 GLU B 308 -2.850 115.202 67.680 1.00 89.48 -0.647 OA -ATOM 829 N PRO B 309 -2.245 110.023 63.818 1.00 77.47 -0.312 N -ATOM 830 CA PRO B 309 -2.054 109.528 62.449 1.00 75.71 0.163 C -ATOM 831 C PRO B 309 -1.594 110.623 61.486 1.00 74.68 0.254 C -ATOM 832 O PRO B 309 -1.889 111.802 61.688 1.00 74.41 -0.270 OA -ATOM 833 CB PRO B 309 -3.437 108.992 62.081 1.00 77.33 0.034 C -ATOM 834 CG PRO B 309 -4.048 108.650 63.417 1.00 77.12 0.027 C -ATOM 835 CD PRO B 309 -3.637 109.826 64.250 1.00 76.27 0.105 C -ATOM 836 N PRO B 310 -0.864 110.247 60.422 1.00 72.24 -0.312 N -ATOM 837 CA PRO B 310 -0.454 108.879 60.077 1.00 70.36 0.163 C -ATOM 838 C PRO B 310 0.753 108.420 60.894 1.00 68.15 0.251 C -ATOM 839 O PRO B 310 1.733 109.155 61.035 1.00 66.86 -0.271 OA -ATOM 840 CB PRO B 310 -0.113 108.978 58.588 1.00 70.72 0.034 C -ATOM 841 CG PRO B 310 -0.868 110.200 58.123 1.00 73.50 0.027 C -ATOM 842 CD PRO B 310 -0.667 111.143 59.272 1.00 72.48 0.105 C -ATOM 843 N PHE B 311 0.677 107.203 61.423 1.00 63.96 -0.337 N -ATOM 844 HN PHE B 311 -0.164 106.647 61.268 1.00 0.00 0.164 HD -ATOM 845 CA PHE B 311 1.763 106.641 62.219 1.00 60.36 0.164 C -ATOM 846 C PHE B 311 3.029 106.475 61.387 1.00 57.99 0.251 C -ATOM 847 O PHE B 311 2.973 106.026 60.242 1.00 57.75 -0.271 OA -ATOM 848 CB PHE B 311 1.348 105.284 62.795 1.00 63.83 0.058 C -ATOM 849 CG PHE B 311 0.314 105.372 63.886 1.00 66.15 -0.020 A -ATOM 850 CD1 PHE B 311 -0.312 104.223 64.357 1.00 69.44 -0.004 A -ATOM 851 CD2 PHE B 311 -0.022 106.596 64.457 1.00 68.86 -0.004 A -ATOM 852 CE1 PHE B 311 -1.258 104.291 65.380 1.00 70.64 -0.000 A -ATOM 853 CE2 PHE B 311 -0.964 106.673 65.478 1.00 68.35 -0.000 A -ATOM 854 CZ PHE B 311 -1.582 105.518 65.939 1.00 68.72 -0.000 A -ATOM 855 N TYR B 312 4.167 106.845 61.972 1.00 53.44 -0.337 N -ATOM 856 HN TYR B 312 4.133 107.218 62.921 1.00 0.00 0.164 HD -ATOM 857 CA TYR B 312 5.462 106.737 61.305 1.00 49.80 0.164 C -ATOM 858 C TYR B 312 6.465 105.915 62.110 1.00 48.42 0.251 C -ATOM 859 O TYR B 312 6.414 105.879 63.339 1.00 47.96 -0.271 OA -ATOM 860 CB TYR B 312 6.100 108.117 61.106 1.00 53.86 0.058 C -ATOM 861 CG TYR B 312 5.578 108.981 59.978 1.00 56.83 -0.020 A -ATOM 862 CD1 TYR B 312 6.218 110.183 59.667 1.00 59.45 -0.002 A -ATOM 863 CD2 TYR B 312 4.459 108.619 59.231 1.00 57.92 -0.002 A -ATOM 864 CE1 TYR B 312 5.762 111.005 58.645 1.00 62.27 0.024 A -ATOM 865 CE2 TYR B 312 3.986 109.439 58.199 1.00 59.17 0.024 A -ATOM 866 CZ TYR B 312 4.645 110.631 57.913 1.00 64.08 0.089 A -ATOM 867 OH TYR B 312 4.195 111.457 56.904 1.00 63.59 -0.359 OA -ATOM 868 HH TYR B 312 4.645 112.271 56.709 1.00 0.00 0.217 HD -ATOM 869 N ILE B 313 7.377 105.261 61.396 1.00 45.91 -0.338 N -ATOM 870 HN ILE B 313 7.309 105.289 60.379 1.00 0.00 0.164 HD -ATOM 871 CA ILE B 313 8.470 104.505 61.998 1.00 44.77 0.159 C -ATOM 872 C ILE B 313 9.653 104.811 61.083 1.00 46.30 0.251 C -ATOM 873 O ILE B 313 9.748 104.297 59.966 1.00 45.95 -0.271 OA -ATOM 874 CB ILE B 313 8.217 102.993 62.042 1.00 43.93 0.029 C -ATOM 875 CG1 ILE B 313 7.037 102.687 62.971 1.00 46.60 0.002 C -ATOM 876 CG2 ILE B 313 9.466 102.286 62.566 1.00 44.15 0.002 C -ATOM 877 CD1 ILE B 313 6.732 101.206 63.129 1.00 44.84 0.000 C -ATOM 878 N ILE B 314 10.532 105.684 61.560 1.00 44.10 -0.338 N -ATOM 879 HN ILE B 314 10.391 106.061 62.497 1.00 0.00 0.164 HD -ATOM 880 CA ILE B 314 11.687 106.121 60.796 1.00 42.86 0.159 C -ATOM 881 C ILE B 314 12.951 105.361 61.152 1.00 44.59 0.251 C -ATOM 882 O ILE B 314 13.235 105.101 62.325 1.00 43.77 -0.271 OA -ATOM 883 CB ILE B 314 11.960 107.633 61.014 1.00 43.26 0.029 C -ATOM 884 CG1 ILE B 314 10.709 108.453 60.692 1.00 45.30 0.002 C -ATOM 885 CG2 ILE B 314 13.100 108.094 60.129 1.00 41.20 0.002 C -ATOM 886 CD1 ILE B 314 9.668 108.458 61.800 1.00 49.42 0.000 C -ATOM 887 N THR B 315 13.708 105.008 60.121 1.00 44.97 -0.336 N -ATOM 888 HN THR B 315 13.400 105.242 59.177 1.00 0.00 0.164 HD -ATOM 889 CA THR B 315 14.963 104.298 60.297 1.00 43.79 0.186 C -ATOM 890 C THR B 315 15.930 104.879 59.285 1.00 44.37 0.253 C -ATOM 891 O THR B 315 15.540 105.689 58.446 1.00 42.63 -0.270 OA -ATOM 892 CB THR B 315 14.809 102.788 60.025 1.00 43.24 0.140 C -ATOM 893 CG2 THR B 315 13.614 102.230 60.788 1.00 42.13 0.034 C -ATOM 894 OG1 THR B 315 14.610 102.572 58.626 1.00 40.87 -0.382 OA -ATOM 895 HG1 THR B 315 15.355 102.920 58.150 1.00 0.00 0.210 HD -ATOM 896 N GLU B 316 17.190 104.476 59.374 1.00 47.15 -0.337 N -ATOM 897 HN GLU B 316 17.454 103.821 60.111 1.00 0.00 0.164 HD -ATOM 898 CA GLU B 316 18.205 104.947 58.444 1.00 50.49 0.160 C -ATOM 899 C GLU B 316 17.896 104.412 57.052 1.00 52.53 0.251 C -ATOM 900 O GLU B 316 17.120 103.469 56.903 1.00 52.41 -0.271 OA -ATOM 901 CB GLU B 316 19.578 104.447 58.878 1.00 50.38 0.043 C -ATOM 902 CG GLU B 316 19.608 102.956 59.131 1.00 52.76 0.100 C -ATOM 903 CD GLU B 316 21.001 102.446 59.414 1.00 55.33 0.185 C -ATOM 904 OE1 GLU B 316 21.128 101.289 59.865 1.00 54.24 -0.647 OA -ATOM 905 OE2 GLU B 316 21.969 103.201 59.180 1.00 59.39 -0.647 OA -ATOM 906 N PHE B 317 18.503 105.024 56.039 1.00 53.38 -0.337 N -ATOM 907 HN PHE B 317 19.117 105.813 56.238 1.00 0.00 0.164 HD -ATOM 908 CA PHE B 317 18.321 104.606 54.652 1.00 54.44 0.164 C -ATOM 909 C PHE B 317 19.639 103.984 54.202 1.00 55.98 0.251 C -ATOM 910 O PHE B 317 20.661 104.665 54.159 1.00 57.86 -0.271 OA -ATOM 911 CB PHE B 317 18.004 105.815 53.770 1.00 56.09 0.058 C -ATOM 912 CG PHE B 317 17.780 105.473 52.320 1.00 55.20 -0.020 A -ATOM 913 CD1 PHE B 317 16.494 105.297 51.824 1.00 58.03 -0.004 A -ATOM 914 CD2 PHE B 317 18.856 105.336 51.450 1.00 57.28 -0.004 A -ATOM 915 CE1 PHE B 317 16.279 104.991 50.479 1.00 60.12 -0.000 A -ATOM 916 CE2 PHE B 317 18.654 105.030 50.104 1.00 59.44 -0.000 A -ATOM 917 CZ PHE B 317 17.363 104.858 49.617 1.00 57.35 -0.000 A -ATOM 918 N MET B 318 19.620 102.695 53.880 1.00 55.18 -0.337 N -ATOM 919 HN MET B 318 18.742 102.178 53.936 1.00 0.00 0.164 HD -ATOM 920 CA MET B 318 20.831 102.004 53.447 1.00 55.11 0.160 C -ATOM 921 C MET B 318 21.102 102.259 51.965 1.00 54.30 0.251 C -ATOM 922 O MET B 318 20.317 101.876 51.098 1.00 53.04 -0.271 OA -ATOM 923 CB MET B 318 20.702 100.503 53.713 1.00 58.18 0.043 C -ATOM 924 CG MET B 318 20.524 100.140 55.185 1.00 60.90 0.060 C -ATOM 925 SD MET B 318 21.896 100.667 56.221 1.00 63.63 -0.139 SA -ATOM 926 CE MET B 318 23.154 99.492 55.734 1.00 63.35 0.069 C -ATOM 927 N THR B 319 22.231 102.901 51.689 1.00 53.53 -0.336 N -ATOM 928 HN THR B 319 22.846 103.155 52.462 1.00 0.00 0.164 HD -ATOM 929 CA THR B 319 22.636 103.262 50.332 1.00 52.80 0.186 C -ATOM 930 C THR B 319 22.333 102.283 49.191 1.00 50.74 0.253 C -ATOM 931 O THR B 319 21.649 102.643 48.233 1.00 47.84 -0.270 OA -ATOM 932 CB THR B 319 24.149 103.582 50.283 1.00 56.49 0.140 C -ATOM 933 CG2 THR B 319 24.554 104.036 48.881 1.00 56.51 0.034 C -ATOM 934 OG1 THR B 319 24.452 104.623 51.220 1.00 55.62 -0.382 OA -ATOM 935 HG1 THR B 319 24.200 104.341 52.091 1.00 0.00 0.210 HD -ATOM 936 N TYR B 320 22.823 101.050 49.294 1.00 48.18 -0.337 N -ATOM 937 HN TYR B 320 23.330 100.778 50.136 1.00 0.00 0.164 HD -ATOM 938 CA TYR B 320 22.644 100.081 48.215 1.00 48.42 0.164 C -ATOM 939 C TYR B 320 21.425 99.155 48.175 1.00 47.26 0.251 C -ATOM 940 O TYR B 320 21.452 98.144 47.478 1.00 46.18 -0.271 OA -ATOM 941 CB TYR B 320 23.918 99.240 48.079 1.00 52.04 0.058 C -ATOM 942 CG TYR B 320 25.153 100.071 47.792 1.00 57.47 -0.020 A -ATOM 943 CD1 TYR B 320 25.736 100.848 48.789 1.00 60.26 -0.002 A -ATOM 944 CD2 TYR B 320 25.721 100.102 46.517 1.00 61.19 -0.002 A -ATOM 945 CE1 TYR B 320 26.855 101.640 48.528 1.00 64.21 0.024 A -ATOM 946 CE2 TYR B 320 26.844 100.891 46.245 1.00 63.56 0.024 A -ATOM 947 CZ TYR B 320 27.402 101.656 47.259 1.00 63.08 0.089 A -ATOM 948 OH TYR B 320 28.506 102.436 47.015 1.00 65.46 -0.359 OA -ATOM 949 HH TYR B 320 28.888 102.960 47.709 1.00 0.00 0.217 HD -ATOM 950 N GLY B 321 20.362 99.490 48.901 1.00 44.85 -0.336 N -ATOM 951 HN GLY B 321 20.387 100.329 49.481 1.00 0.00 0.164 HD -ATOM 952 CA GLY B 321 19.162 98.663 48.871 1.00 44.07 0.189 C -ATOM 953 C GLY B 321 19.242 97.295 49.527 1.00 40.43 0.253 C -ATOM 954 O GLY B 321 20.138 97.034 50.323 1.00 40.92 -0.270 OA -ATOM 955 N ASN B 322 18.303 96.413 49.193 1.00 41.21 -0.337 N -ATOM 956 HN ASN B 322 17.588 96.671 48.513 1.00 0.00 0.164 HD -ATOM 957 CA ASN B 322 18.284 95.080 49.789 1.00 40.96 0.169 C -ATOM 958 C ASN B 322 19.392 94.170 49.257 1.00 39.30 0.251 C -ATOM 959 O ASN B 322 19.801 94.266 48.095 1.00 36.04 -0.271 OA -ATOM 960 CB ASN B 322 16.907 94.426 49.597 1.00 44.57 0.119 C -ATOM 961 CG ASN B 322 16.743 93.780 48.236 1.00 48.29 0.230 C -ATOM 962 ND2 ASN B 322 15.932 94.399 47.384 1.00 47.94 -0.369 N -ATOM 963 1HD2 ASN B 322 15.444 95.264 47.617 1.00 0.00 0.159 HD -ATOM 964 2HD2 ASN B 322 15.822 93.964 46.468 1.00 0.00 0.159 HD -ATOM 965 OD1 ASN B 322 17.335 92.732 47.953 1.00 42.76 -0.273 OA -ATOM 966 N LEU B 323 19.857 93.280 50.128 1.00 36.11 -0.338 N -ATOM 967 HN LEU B 323 19.437 93.248 51.057 1.00 0.00 0.164 HD -ATOM 968 CA LEU B 323 20.935 92.348 49.826 1.00 40.45 0.159 C -ATOM 969 C LEU B 323 20.690 91.415 48.641 1.00 43.61 0.251 C -ATOM 970 O LEU B 323 21.619 91.108 47.895 1.00 43.91 -0.271 OA -ATOM 971 CB LEU B 323 21.249 91.513 51.069 1.00 39.01 0.032 C -ATOM 972 CG LEU B 323 22.407 90.523 50.966 1.00 40.68 0.002 C -ATOM 973 CD1 LEU B 323 23.714 91.274 50.715 1.00 41.15 0.000 C -ATOM 974 CD2 LEU B 323 22.484 89.709 52.250 1.00 38.09 0.000 C -ATOM 975 N LEU B 324 19.455 90.958 48.466 1.00 43.66 -0.338 N -ATOM 976 HN LEU B 324 18.713 91.240 49.107 1.00 0.00 0.164 HD -ATOM 977 CA LEU B 324 19.156 90.055 47.361 1.00 43.80 0.159 C -ATOM 978 C LEU B 324 19.513 90.715 46.035 1.00 45.76 0.251 C -ATOM 979 O LEU B 324 20.338 90.195 45.282 1.00 44.41 -0.271 OA -ATOM 980 CB LEU B 324 17.676 89.648 47.362 1.00 40.04 0.032 C -ATOM 981 CG LEU B 324 17.278 88.702 46.217 1.00 43.07 0.002 C -ATOM 982 CD1 LEU B 324 18.294 87.583 46.100 1.00 40.87 0.000 C -ATOM 983 CD2 LEU B 324 15.895 88.131 46.465 1.00 38.63 0.000 C -ATOM 984 N ASP B 325 18.894 91.858 45.754 1.00 44.48 -0.337 N -ATOM 985 HN ASP B 325 18.215 92.234 46.416 1.00 0.00 0.164 HD -ATOM 986 CA ASP B 325 19.165 92.586 44.520 1.00 45.85 0.170 C -ATOM 987 C ASP B 325 20.630 93.008 44.407 1.00 46.19 0.252 C -ATOM 988 O ASP B 325 21.212 92.989 43.321 1.00 45.31 -0.271 OA -ATOM 989 CB ASP B 325 18.274 93.824 44.422 1.00 46.82 0.129 C -ATOM 990 CG ASP B 325 16.830 93.478 44.147 1.00 53.16 0.188 C -ATOM 991 OD1 ASP B 325 16.588 92.561 43.331 1.00 51.05 -0.647 OA -ATOM 992 OD2 ASP B 325 15.937 94.129 44.731 1.00 56.50 -0.647 OA -ATOM 993 N TYR B 326 21.224 93.391 45.529 1.00 43.57 -0.337 N -ATOM 994 HN TYR B 326 20.695 93.393 46.401 1.00 0.00 0.164 HD -ATOM 995 CA TYR B 326 22.617 93.808 45.536 1.00 46.83 0.164 C -ATOM 996 C TYR B 326 23.506 92.697 44.984 1.00 45.51 0.251 C -ATOM 997 O TYR B 326 24.261 92.909 44.039 1.00 48.14 -0.271 OA -ATOM 998 CB TYR B 326 23.056 94.156 46.959 1.00 47.74 0.058 C -ATOM 999 CG TYR B 326 24.497 94.587 47.058 1.00 51.11 -0.020 A -ATOM 1000 CD1 TYR B 326 24.923 95.795 46.507 1.00 52.80 -0.002 A -ATOM 1001 CD2 TYR B 326 25.444 93.776 47.681 1.00 48.59 -0.002 A -ATOM 1002 CE1 TYR B 326 26.259 96.184 46.574 1.00 51.77 0.024 A -ATOM 1003 CE2 TYR B 326 26.780 94.155 47.753 1.00 50.33 0.024 A -ATOM 1004 CZ TYR B 326 27.180 95.359 47.198 1.00 52.60 0.089 A -ATOM 1005 OH TYR B 326 28.498 95.739 47.274 1.00 57.84 -0.359 OA -ATOM 1006 HH TYR B 326 28.772 96.565 46.893 1.00 0.00 0.217 HD -ATOM 1007 N LEU B 327 23.415 91.515 45.583 1.00 43.22 -0.338 N -ATOM 1008 HN LEU B 327 22.770 91.404 46.365 1.00 0.00 0.164 HD -ATOM 1009 CA LEU B 327 24.211 90.371 45.154 1.00 44.02 0.159 C -ATOM 1010 C LEU B 327 24.020 90.046 43.672 1.00 44.99 0.251 C -ATOM 1011 O LEU B 327 24.978 89.728 42.970 1.00 46.22 -0.271 OA -ATOM 1012 CB LEU B 327 23.848 89.143 45.991 1.00 44.34 0.032 C -ATOM 1013 CG LEU B 327 24.360 89.093 47.430 1.00 45.55 0.002 C -ATOM 1014 CD1 LEU B 327 23.612 88.015 48.197 1.00 48.00 0.000 C -ATOM 1015 CD2 LEU B 327 25.853 88.815 47.435 1.00 47.93 0.000 C -ATOM 1016 N ARG B 328 22.781 90.127 43.201 1.00 45.42 -0.338 N -ATOM 1017 HN ARG B 328 22.026 90.407 43.827 1.00 0.00 0.164 HD -ATOM 1018 CA ARG B 328 22.477 89.825 41.809 1.00 47.89 0.159 C -ATOM 1019 C ARG B 328 23.045 90.835 40.816 1.00 49.17 0.251 C -ATOM 1020 O ARG B 328 23.442 90.463 39.712 1.00 51.35 -0.271 OA -ATOM 1021 CB ARG B 328 20.960 89.727 41.612 1.00 45.50 0.034 C -ATOM 1022 CG ARG B 328 20.316 88.529 42.302 1.00 44.91 0.027 C -ATOM 1023 CD ARG B 328 18.805 88.513 42.095 1.00 45.92 0.116 C -ATOM 1024 NE ARG B 328 18.200 87.296 42.631 1.00 49.21 -0.212 N -ATOM 1025 HE ARG B 328 18.824 86.553 42.946 1.00 0.00 0.178 HD -ATOM 1026 CZ ARG B 328 16.891 87.093 42.736 1.00 49.44 0.666 C -ATOM 1027 NH1 ARG B 328 16.040 88.031 42.342 1.00 52.11 -0.235 N -ATOM 1028 1HH1 ARG B 328 16.392 88.907 41.956 1.00 0.00 0.174 HD -ATOM 1029 2HH1 ARG B 328 15.035 87.875 42.423 1.00 0.00 0.174 HD -ATOM 1030 NH2 ARG B 328 16.433 85.953 43.239 1.00 47.26 -0.235 N -ATOM 1031 1HH2 ARG B 328 17.087 85.232 43.542 1.00 0.00 0.174 HD -ATOM 1032 2HH2 ARG B 328 15.428 85.797 43.320 1.00 0.00 0.174 HD -ATOM 1033 N GLU B 329 23.099 92.103 41.214 1.00 48.97 -0.338 N -ATOM 1034 HN GLU B 329 22.798 92.340 42.159 1.00 0.00 0.164 HD -ATOM 1035 CA GLU B 329 23.579 93.168 40.332 1.00 49.49 0.160 C -ATOM 1036 C GLU B 329 24.990 93.687 40.605 1.00 47.42 0.251 C -ATOM 1037 O GLU B 329 25.404 94.684 40.017 1.00 46.12 -0.271 OA -ATOM 1038 CB GLU B 329 22.618 94.353 40.402 1.00 52.14 0.043 C -ATOM 1039 CG GLU B 329 21.156 93.985 40.282 1.00 61.85 0.100 C -ATOM 1040 CD GLU B 329 20.254 95.197 40.409 1.00 66.93 0.185 C -ATOM 1041 OE1 GLU B 329 20.322 96.080 39.527 1.00 73.06 -0.647 OA -ATOM 1042 OE2 GLU B 329 19.483 95.273 41.390 1.00 68.68 -0.647 OA -ATOM 1043 N CYS B 330 25.737 93.012 41.467 1.00 44.78 -0.337 N -ATOM 1044 HN CYS B 330 25.372 92.159 41.890 1.00 0.00 0.164 HD -ATOM 1045 CA CYS B 330 27.073 93.475 41.817 1.00 47.71 0.171 C -ATOM 1046 C CYS B 330 28.235 93.050 40.920 1.00 49.26 0.252 C -ATOM 1047 O CYS B 330 28.135 92.116 40.122 1.00 50.26 -0.271 OA -ATOM 1048 CB CYS B 330 27.402 93.034 43.236 1.00 46.81 0.100 C -ATOM 1049 SG CYS B 330 27.776 91.274 43.333 1.00 50.74 -0.080 SA -ATOM 1050 N ASN B 331 29.344 93.763 41.079 1.00 48.79 -0.337 N -ATOM 1051 HN ASN B 331 29.327 94.550 41.727 1.00 0.00 0.164 HD -ATOM 1052 CA ASN B 331 30.583 93.473 40.371 1.00 51.27 0.169 C -ATOM 1053 C ASN B 331 31.213 92.365 41.219 1.00 52.77 0.251 C -ATOM 1054 O ASN B 331 31.718 92.626 42.313 1.00 52.53 -0.271 OA -ATOM 1055 CB ASN B 331 31.491 94.705 40.380 1.00 49.05 0.119 C -ATOM 1056 CG ASN B 331 32.894 94.409 39.867 1.00 51.83 0.230 C -ATOM 1057 ND2 ASN B 331 33.593 95.452 39.436 1.00 46.57 -0.369 N -ATOM 1058 1HD2 ASN B 331 34.533 95.254 39.092 1.00 0.00 0.159 HD -ATOM 1059 2HD2 ASN B 331 33.216 96.400 39.429 1.00 0.00 0.159 HD -ATOM 1060 OD1 ASN B 331 33.350 93.261 39.875 1.00 47.55 -0.273 OA -ATOM 1061 N ARG B 332 31.185 91.133 40.726 1.00 51.62 -0.338 N -ATOM 1062 HN ARG B 332 30.778 90.962 39.806 1.00 0.00 0.164 HD -ATOM 1063 CA ARG B 332 31.733 90.027 41.494 1.00 49.92 0.159 C -ATOM 1064 C ARG B 332 33.227 90.117 41.762 1.00 53.80 0.251 C -ATOM 1065 O ARG B 332 33.756 89.367 42.583 1.00 52.49 -0.271 OA -ATOM 1066 CB ARG B 332 31.387 88.702 40.827 1.00 45.57 0.034 C -ATOM 1067 CG ARG B 332 29.894 88.495 40.690 1.00 42.61 0.027 C -ATOM 1068 CD ARG B 332 29.570 87.048 40.409 1.00 38.94 0.116 C -ATOM 1069 NE ARG B 332 28.152 86.837 40.146 1.00 39.75 -0.212 N -ATOM 1070 HE ARG B 332 27.544 87.655 40.101 1.00 0.00 0.178 HD -ATOM 1071 CZ ARG B 332 27.606 85.636 39.961 1.00 40.38 0.666 C -ATOM 1072 NH1 ARG B 332 28.364 84.550 40.018 1.00 36.74 -0.235 N -ATOM 1073 1HH1 ARG B 332 29.362 84.641 40.210 1.00 0.00 0.174 HD -ATOM 1074 2HH1 ARG B 332 27.946 83.630 39.876 1.00 0.00 0.174 HD -ATOM 1075 NH2 ARG B 332 26.310 85.518 39.711 1.00 37.28 -0.235 N -ATOM 1076 1HH2 ARG B 332 25.727 86.354 39.667 1.00 0.00 0.174 HD -ATOM 1077 2HH2 ARG B 332 25.892 84.598 39.569 1.00 0.00 0.174 HD -ATOM 1078 N GLN B 333 33.913 91.027 41.078 1.00 55.68 -0.338 N -ATOM 1079 HN GLN B 333 33.440 91.605 40.383 1.00 0.00 0.164 HD -ATOM 1080 CA GLN B 333 35.337 91.200 41.318 1.00 54.78 0.160 C -ATOM 1081 C GLN B 333 35.462 92.041 42.584 1.00 54.70 0.251 C -ATOM 1082 O GLN B 333 36.415 91.899 43.351 1.00 55.32 -0.271 OA -ATOM 1083 CB GLN B 333 36.010 91.912 40.140 1.00 56.79 0.042 C -ATOM 1084 CG GLN B 333 36.085 91.076 38.872 1.00 57.13 0.090 C -ATOM 1085 CD GLN B 333 36.856 89.782 39.073 1.00 56.63 0.227 C -ATOM 1086 NE2 GLN B 333 36.184 88.654 38.872 1.00 55.08 -0.369 N -ATOM 1087 1HE2 GLN B 333 36.702 87.785 39.007 1.00 0.00 0.159 HD -ATOM 1088 2HE2 GLN B 333 35.202 88.641 38.595 1.00 0.00 0.159 HD -ATOM 1089 OE1 GLN B 333 38.039 89.798 39.407 1.00 59.14 -0.273 OA -ATOM 1090 N GLU B 334 34.485 92.919 42.790 1.00 55.37 -0.338 N -ATOM 1091 HN GLU B 334 33.735 92.989 42.102 1.00 0.00 0.164 HD -ATOM 1092 CA GLU B 334 34.446 93.786 43.964 1.00 57.55 0.160 C -ATOM 1093 C GLU B 334 33.935 92.967 45.148 1.00 57.43 0.251 C -ATOM 1094 O GLU B 334 34.604 92.847 46.181 1.00 55.18 -0.271 OA -ATOM 1095 CB GLU B 334 33.498 94.960 43.714 1.00 62.58 0.043 C -ATOM 1096 CG GLU B 334 33.369 95.919 44.885 1.00 69.67 0.100 C -ATOM 1097 CD GLU B 334 32.207 96.879 44.721 1.00 74.32 0.185 C -ATOM 1098 OE1 GLU B 334 32.142 97.559 43.674 1.00 79.00 -0.647 OA -ATOM 1099 OE2 GLU B 334 31.359 96.954 45.639 1.00 74.17 -0.647 OA -ATOM 1100 N VAL B 335 32.738 92.407 44.982 1.00 54.23 -0.338 N -ATOM 1101 HN VAL B 335 32.241 92.562 44.105 1.00 0.00 0.164 HD -ATOM 1102 CA VAL B 335 32.112 91.581 46.008 1.00 49.67 0.159 C -ATOM 1103 C VAL B 335 32.639 90.162 45.846 1.00 47.95 0.251 C -ATOM 1104 O VAL B 335 31.941 89.282 45.350 1.00 51.25 -0.271 OA -ATOM 1105 CB VAL B 335 30.576 91.568 45.851 1.00 46.70 0.029 C -ATOM 1106 CG1 VAL B 335 29.941 90.797 46.995 1.00 45.17 0.002 C -ATOM 1107 CG2 VAL B 335 30.048 92.987 45.805 1.00 44.62 0.002 C -ATOM 1108 N SER B 336 33.882 89.954 46.264 1.00 50.19 -0.336 N -ATOM 1109 HN SER B 336 34.401 90.732 46.671 1.00 0.00 0.164 HD -ATOM 1110 CA SER B 336 34.529 88.654 46.162 1.00 50.78 0.189 C -ATOM 1111 C SER B 336 34.196 87.718 47.320 1.00 51.46 0.253 C -ATOM 1112 O SER B 336 33.421 88.061 48.212 1.00 53.78 -0.270 OA -ATOM 1113 CB SER B 336 36.046 88.838 46.062 1.00 51.89 0.169 C -ATOM 1114 OG SER B 336 36.520 89.730 47.055 1.00 52.11 -0.380 OA -ATOM 1115 HG SER B 336 37.461 89.844 46.993 1.00 0.00 0.211 HD -ATOM 1116 N ALA B 337 34.797 86.533 47.294 1.00 49.94 -0.337 N -ATOM 1117 HN ALA B 337 35.441 86.326 46.531 1.00 0.00 0.164 HD -ATOM 1118 CA ALA B 337 34.570 85.519 48.315 1.00 50.03 0.159 C -ATOM 1119 C ALA B 337 34.806 86.025 49.734 1.00 49.83 0.251 C -ATOM 1120 O ALA B 337 34.033 85.711 50.637 1.00 50.04 -0.271 OA -ATOM 1121 CB ALA B 337 35.454 84.296 48.040 1.00 46.75 0.034 C -ATOM 1122 N VAL B 338 35.870 86.801 49.933 1.00 50.24 -0.338 N -ATOM 1123 HN VAL B 338 36.480 87.029 49.148 1.00 0.00 0.164 HD -ATOM 1124 CA VAL B 338 36.176 87.330 51.258 1.00 49.68 0.159 C -ATOM 1125 C VAL B 338 35.099 88.309 51.718 1.00 48.88 0.251 C -ATOM 1126 O VAL B 338 34.864 88.471 52.912 1.00 50.22 -0.271 OA -ATOM 1127 CB VAL B 338 37.545 88.046 51.285 1.00 52.98 0.029 C -ATOM 1128 CG1 VAL B 338 37.495 89.317 50.445 1.00 54.75 0.002 C -ATOM 1129 CG2 VAL B 338 37.928 88.366 52.722 1.00 52.71 0.002 C -ATOM 1130 N VAL B 339 34.445 88.964 50.767 1.00 47.51 -0.338 N -ATOM 1131 HN VAL B 339 34.684 88.801 49.789 1.00 0.00 0.164 HD -ATOM 1132 CA VAL B 339 33.393 89.911 51.099 1.00 45.37 0.159 C -ATOM 1133 C VAL B 339 32.117 89.148 51.436 1.00 47.62 0.251 C -ATOM 1134 O VAL B 339 31.339 89.571 52.292 1.00 43.96 -0.271 OA -ATOM 1135 CB VAL B 339 33.115 90.865 49.931 1.00 45.16 0.029 C -ATOM 1136 CG1 VAL B 339 32.023 91.851 50.312 1.00 45.11 0.002 C -ATOM 1137 CG2 VAL B 339 34.392 91.600 49.556 1.00 47.25 0.002 C -ATOM 1138 N LEU B 340 31.896 88.026 50.756 1.00 46.11 -0.338 N -ATOM 1139 HN LEU B 340 32.560 87.730 50.041 1.00 0.00 0.164 HD -ATOM 1140 CA LEU B 340 30.711 87.213 51.024 1.00 45.91 0.159 C -ATOM 1141 C LEU B 340 30.838 86.664 52.445 1.00 45.38 0.251 C -ATOM 1142 O LEU B 340 29.868 86.608 53.200 1.00 41.81 -0.271 OA -ATOM 1143 CB LEU B 340 30.621 86.056 50.029 1.00 45.14 0.032 C -ATOM 1144 CG LEU B 340 30.543 86.401 48.542 1.00 43.88 0.002 C -ATOM 1145 CD1 LEU B 340 30.475 85.100 47.752 1.00 45.19 0.000 C -ATOM 1146 CD2 LEU B 340 29.323 87.287 48.250 1.00 37.44 0.000 C -ATOM 1147 N LEU B 341 32.054 86.264 52.801 1.00 45.97 -0.338 N -ATOM 1148 HN LEU B 341 32.816 86.328 52.126 1.00 0.00 0.164 HD -ATOM 1149 CA LEU B 341 32.326 85.737 54.131 1.00 49.34 0.159 C -ATOM 1150 C LEU B 341 32.064 86.840 55.159 1.00 48.11 0.251 C -ATOM 1151 O LEU B 341 31.441 86.608 56.192 1.00 48.89 -0.271 OA -ATOM 1152 CB LEU B 341 33.783 85.276 54.218 1.00 52.29 0.032 C -ATOM 1153 CG LEU B 341 34.211 84.500 55.466 1.00 56.79 0.002 C -ATOM 1154 CD1 LEU B 341 33.396 83.213 55.591 1.00 57.66 0.000 C -ATOM 1155 CD2 LEU B 341 35.694 84.184 55.369 1.00 56.52 0.000 C -ATOM 1156 N TYR B 342 32.541 88.041 54.859 1.00 45.46 -0.337 N -ATOM 1157 HN TYR B 342 33.048 88.165 53.983 1.00 0.00 0.164 HD -ATOM 1158 CA TYR B 342 32.364 89.190 55.741 1.00 46.48 0.164 C -ATOM 1159 C TYR B 342 30.890 89.517 55.933 1.00 45.88 0.251 C -ATOM 1160 O TYR B 342 30.470 89.856 57.038 1.00 46.08 -0.271 OA -ATOM 1161 CB TYR B 342 33.096 90.408 55.167 1.00 47.30 0.058 C -ATOM 1162 CG TYR B 342 32.873 91.703 55.922 1.00 55.58 -0.020 A -ATOM 1163 CD1 TYR B 342 33.197 91.816 57.275 1.00 55.84 -0.002 A -ATOM 1164 CD2 TYR B 342 32.359 92.827 55.274 1.00 56.33 -0.002 A -ATOM 1165 CE1 TYR B 342 33.016 93.019 57.963 1.00 58.12 0.024 A -ATOM 1166 CE2 TYR B 342 32.175 94.032 55.950 1.00 56.29 0.024 A -ATOM 1167 CZ TYR B 342 32.505 94.122 57.292 1.00 58.32 0.089 A -ATOM 1168 OH TYR B 342 32.324 95.315 57.958 1.00 58.50 -0.359 OA -ATOM 1169 HH TYR B 342 31.974 96.070 57.499 1.00 0.00 0.217 HD -ATOM 1170 N MET B 343 30.106 89.408 54.861 1.00 45.59 -0.337 N -ATOM 1171 HN MET B 343 30.511 89.113 53.973 1.00 0.00 0.164 HD -ATOM 1172 CA MET B 343 28.679 89.703 54.933 1.00 47.21 0.160 C -ATOM 1173 C MET B 343 27.937 88.643 55.744 1.00 47.55 0.251 C -ATOM 1174 O MET B 343 26.936 88.934 56.397 1.00 45.86 -0.271 OA -ATOM 1175 CB MET B 343 28.073 89.791 53.528 1.00 49.90 0.043 C -ATOM 1176 CG MET B 343 28.706 90.849 52.632 1.00 51.07 0.060 C -ATOM 1177 SD MET B 343 27.659 91.305 51.225 1.00 60.44 -0.139 SA -ATOM 1178 CE MET B 343 27.502 89.733 50.405 1.00 48.36 0.069 C -ATOM 1179 N ALA B 344 28.429 87.412 55.692 1.00 46.38 -0.338 N -ATOM 1180 HN ALA B 344 29.254 87.228 55.121 1.00 0.00 0.164 HD -ATOM 1181 CA ALA B 344 27.817 86.318 56.432 1.00 47.23 0.159 C -ATOM 1182 C ALA B 344 28.162 86.457 57.909 1.00 46.49 0.251 C -ATOM 1183 O ALA B 344 27.360 86.121 58.777 1.00 46.22 -0.271 OA -ATOM 1184 CB ALA B 344 28.315 84.982 55.904 1.00 44.73 0.034 C -ATOM 1185 N THR B 345 29.364 86.949 58.188 1.00 45.51 -0.336 N -ATOM 1186 HN THR B 345 29.991 87.201 57.424 1.00 0.00 0.164 HD -ATOM 1187 CA THR B 345 29.804 87.135 59.561 1.00 45.91 0.186 C -ATOM 1188 C THR B 345 28.943 88.196 60.233 1.00 44.61 0.253 C -ATOM 1189 O THR B 345 28.535 88.039 61.380 1.00 45.63 -0.270 OA -ATOM 1190 CB THR B 345 31.282 87.569 59.624 1.00 48.50 0.140 C -ATOM 1191 CG2 THR B 345 31.669 87.946 61.046 1.00 45.81 0.034 C -ATOM 1192 OG1 THR B 345 32.115 86.492 59.177 1.00 51.77 -0.382 OA -ATOM 1193 HG1 THR B 345 33.026 86.759 59.216 1.00 0.00 0.210 HD -ATOM 1194 N GLN B 346 28.658 89.268 59.503 1.00 43.78 -0.337 N -ATOM 1195 HN GLN B 346 29.020 89.331 58.551 1.00 0.00 0.164 HD -ATOM 1196 CA GLN B 346 27.842 90.356 60.026 1.00 44.27 0.160 C -ATOM 1197 C GLN B 346 26.435 89.895 60.386 1.00 42.12 0.251 C -ATOM 1198 O GLN B 346 25.907 90.258 61.433 1.00 43.51 -0.271 OA -ATOM 1199 CB GLN B 346 27.748 91.478 59.000 1.00 42.02 0.042 C -ATOM 1200 CG GLN B 346 29.088 92.022 58.564 1.00 48.35 0.090 C -ATOM 1201 CD GLN B 346 28.953 93.152 57.576 1.00 46.02 0.227 C -ATOM 1202 NE2 GLN B 346 29.387 92.911 56.345 1.00 44.94 -0.369 N -ATOM 1203 1HE2 GLN B 346 29.296 93.676 55.676 1.00 0.00 0.159 HD -ATOM 1204 2HE2 GLN B 346 29.799 92.020 56.070 1.00 0.00 0.159 HD -ATOM 1205 OE1 GLN B 346 28.454 94.231 57.909 1.00 49.26 -0.273 OA -ATOM 1206 N ILE B 347 25.827 89.107 59.504 1.00 41.15 -0.338 N -ATOM 1207 HN ILE B 347 26.320 88.845 58.651 1.00 0.00 0.164 HD -ATOM 1208 CA ILE B 347 24.476 88.608 59.723 1.00 36.97 0.159 C -ATOM 1209 C ILE B 347 24.400 87.688 60.946 1.00 35.56 0.251 C -ATOM 1210 O ILE B 347 23.468 87.793 61.745 1.00 37.56 -0.271 OA -ATOM 1211 CB ILE B 347 23.952 87.867 58.460 1.00 41.25 0.029 C -ATOM 1212 CG1 ILE B 347 23.798 88.866 57.307 1.00 38.78 0.002 C -ATOM 1213 CG2 ILE B 347 22.612 87.200 58.754 1.00 35.71 0.002 C -ATOM 1214 CD1 ILE B 347 23.465 88.231 55.971 1.00 39.11 0.000 C -ATOM 1215 N SER B 348 25.371 86.792 61.098 1.00 32.63 -0.336 N -ATOM 1216 HN SER B 348 26.119 86.735 60.407 1.00 0.00 0.164 HD -ATOM 1217 CA SER B 348 25.374 85.891 62.244 1.00 37.65 0.189 C -ATOM 1218 C SER B 348 25.622 86.696 63.522 1.00 39.72 0.254 C -ATOM 1219 O SER B 348 25.186 86.313 64.600 1.00 39.52 -0.270 OA -ATOM 1220 CB SER B 348 26.441 84.798 62.082 1.00 39.08 0.169 C -ATOM 1221 OG SER B 348 27.744 85.338 61.974 1.00 39.72 -0.380 OA -ATOM 1222 HG SER B 348 28.404 84.662 61.874 1.00 0.00 0.211 HD -ATOM 1223 N SER B 349 26.314 87.822 63.399 1.00 39.81 -0.335 N -ATOM 1224 HN SER B 349 26.668 88.103 62.485 1.00 0.00 0.164 HD -ATOM 1225 CA SER B 349 26.571 88.659 64.565 1.00 41.68 0.189 C -ATOM 1226 C SER B 349 25.253 89.254 65.059 1.00 36.17 0.253 C -ATOM 1227 O SER B 349 24.989 89.296 66.257 1.00 32.69 -0.270 OA -ATOM 1228 CB SER B 349 27.542 89.791 64.216 1.00 37.93 0.169 C -ATOM 1229 OG SER B 349 27.790 90.587 65.359 1.00 44.60 -0.380 OA -ATOM 1230 HG SER B 349 28.392 91.289 65.143 1.00 0.00 0.211 HD -ATOM 1231 N ALA B 350 24.434 89.715 64.119 1.00 37.36 -0.337 N -ATOM 1232 HN ALA B 350 24.722 89.654 63.143 1.00 0.00 0.164 HD -ATOM 1233 CA ALA B 350 23.139 90.305 64.433 1.00 36.42 0.159 C -ATOM 1234 C ALA B 350 22.184 89.252 64.991 1.00 42.46 0.251 C -ATOM 1235 O ALA B 350 21.376 89.545 65.878 1.00 41.06 -0.271 OA -ATOM 1236 CB ALA B 350 22.541 90.929 63.188 1.00 37.98 0.034 C -ATOM 1237 N MET B 351 22.270 88.033 64.464 1.00 40.36 -0.337 N -ATOM 1238 HN MET B 351 22.951 87.852 63.727 1.00 0.00 0.164 HD -ATOM 1239 CA MET B 351 21.407 86.954 64.923 1.00 41.47 0.160 C -ATOM 1240 C MET B 351 21.825 86.447 66.301 1.00 41.57 0.251 C -ATOM 1241 O MET B 351 20.977 86.044 67.095 1.00 36.51 -0.271 OA -ATOM 1242 CB MET B 351 21.403 85.795 63.920 1.00 41.63 0.043 C -ATOM 1243 CG MET B 351 20.660 86.100 62.623 1.00 41.13 0.060 C -ATOM 1244 SD MET B 351 19.047 86.874 62.913 1.00 43.15 -0.139 SA -ATOM 1245 CE MET B 351 18.236 85.597 63.882 1.00 42.87 0.069 C -ATOM 1246 N GLU B 352 23.127 86.467 66.583 1.00 39.99 -0.338 N -ATOM 1247 HN GLU B 352 23.786 86.797 65.878 1.00 0.00 0.164 HD -ATOM 1248 CA GLU B 352 23.629 86.027 67.879 1.00 43.93 0.160 C -ATOM 1249 C GLU B 352 23.086 86.954 68.966 1.00 43.48 0.251 C -ATOM 1250 O GLU B 352 22.755 86.515 70.064 1.00 44.68 -0.271 OA -ATOM 1251 CB GLU B 352 25.164 86.035 67.893 1.00 48.86 0.043 C -ATOM 1252 CG GLU B 352 25.779 85.972 69.293 1.00 57.34 0.100 C -ATOM 1253 CD GLU B 352 27.291 85.764 69.280 1.00 63.06 0.185 C -ATOM 1254 OE1 GLU B 352 27.983 86.423 68.473 1.00 65.40 -0.647 OA -ATOM 1255 OE2 GLU B 352 27.790 84.948 70.087 1.00 67.45 -0.647 OA -ATOM 1256 N TYR B 353 22.986 88.238 68.636 1.00 42.90 -0.337 N -ATOM 1257 HN TYR B 353 23.276 88.525 67.701 1.00 0.00 0.164 HD -ATOM 1258 CA TYR B 353 22.479 89.256 69.553 1.00 41.89 0.164 C -ATOM 1259 C TYR B 353 20.978 89.089 69.784 1.00 44.83 0.251 C -ATOM 1260 O TYR B 353 20.486 89.229 70.905 1.00 37.53 -0.271 OA -ATOM 1261 CB TYR B 353 22.755 90.646 68.974 1.00 42.28 0.058 C -ATOM 1262 CG TYR B 353 21.989 91.768 69.633 1.00 44.38 -0.020 A -ATOM 1263 CD1 TYR B 353 22.502 92.438 70.747 1.00 44.91 -0.002 A -ATOM 1264 CD2 TYR B 353 20.752 92.174 69.130 1.00 41.70 -0.002 A -ATOM 1265 CE1 TYR B 353 21.797 93.498 71.339 1.00 43.06 0.024 A -ATOM 1266 CE2 TYR B 353 20.043 93.218 69.710 1.00 42.52 0.024 A -ATOM 1267 CZ TYR B 353 20.569 93.880 70.810 1.00 44.80 0.089 A -ATOM 1268 OH TYR B 353 19.872 94.936 71.351 1.00 45.54 -0.359 OA -ATOM 1269 HH TYR B 353 20.232 95.389 72.104 1.00 0.00 0.217 HD -ATOM 1270 N LEU B 354 20.255 88.804 68.709 1.00 44.23 -0.338 N -ATOM 1271 HN LEU B 354 20.720 88.708 67.806 1.00 0.00 0.164 HD -ATOM 1272 CA LEU B 354 18.814 88.625 68.788 1.00 45.25 0.159 C -ATOM 1273 C LEU B 354 18.550 87.387 69.637 1.00 45.48 0.251 C -ATOM 1274 O LEU B 354 17.584 87.326 70.400 1.00 44.21 -0.271 OA -ATOM 1275 CB LEU B 354 18.245 88.443 67.382 1.00 46.09 0.032 C -ATOM 1276 CG LEU B 354 16.989 89.230 67.015 1.00 50.52 0.002 C -ATOM 1277 CD1 LEU B 354 17.219 90.721 67.209 1.00 45.57 0.000 C -ATOM 1278 CD2 LEU B 354 16.626 88.932 65.568 1.00 49.98 0.000 C -ATOM 1279 N GLU B 355 19.430 86.403 69.501 1.00 46.83 -0.338 N -ATOM 1280 HN GLU B 355 20.204 86.522 68.847 1.00 0.00 0.164 HD -ATOM 1281 CA GLU B 355 19.330 85.160 70.252 1.00 48.13 0.160 C -ATOM 1282 C GLU B 355 19.435 85.487 71.738 1.00 50.27 0.251 C -ATOM 1283 O GLU B 355 18.570 85.116 72.531 1.00 49.16 -0.271 OA -ATOM 1284 CB GLU B 355 20.468 84.222 69.839 1.00 49.61 0.043 C -ATOM 1285 CG GLU B 355 20.430 82.836 70.457 1.00 52.59 0.100 C -ATOM 1286 CD GLU B 355 21.483 81.916 69.857 1.00 59.47 0.185 C -ATOM 1287 OE1 GLU B 355 22.677 82.065 70.202 1.00 59.55 -0.647 OA -ATOM 1288 OE2 GLU B 355 21.118 81.052 69.025 1.00 59.17 -0.647 OA -ATOM 1289 N LYS B 356 20.498 86.201 72.097 1.00 50.22 -0.338 N -ATOM 1290 HN LYS B 356 21.162 86.487 71.378 1.00 0.00 0.164 HD -ATOM 1291 CA LYS B 356 20.751 86.591 73.479 1.00 51.76 0.159 C -ATOM 1292 C LYS B 356 19.598 87.370 74.107 1.00 51.92 0.251 C -ATOM 1293 O LYS B 356 19.281 87.173 75.280 1.00 55.00 -0.271 OA -ATOM 1294 CB LYS B 356 22.027 87.433 73.557 1.00 57.08 0.032 C -ATOM 1295 CG LYS B 356 22.384 87.884 74.963 1.00 60.99 0.004 C -ATOM 1296 CD LYS B 356 22.726 89.372 75.013 1.00 68.06 0.032 C -ATOM 1297 CE LYS B 356 23.909 89.721 74.114 1.00 68.70 0.206 C -ATOM 1298 NZ LYS B 356 24.292 91.160 74.222 1.00 68.76 -0.064 N -ATOM 1299 HZ1 LYS B 356 25.083 91.393 73.621 1.00 0.00 0.275 HD -ATOM 1300 HZ2 LYS B 356 24.474 91.422 75.191 1.00 0.00 0.275 HD -ATOM 1301 HZ3 LYS B 356 23.495 91.769 74.037 1.00 0.00 0.275 HD -ATOM 1302 N LYS B 357 18.977 88.259 73.338 1.00 51.34 -0.338 N -ATOM 1303 HN LYS B 357 19.279 88.388 72.372 1.00 0.00 0.164 HD -ATOM 1304 CA LYS B 357 17.869 89.053 73.857 1.00 52.55 0.159 C -ATOM 1305 C LYS B 357 16.563 88.264 73.787 1.00 52.39 0.251 C -ATOM 1306 O LYS B 357 15.479 88.810 74.006 1.00 54.66 -0.271 OA -ATOM 1307 CB LYS B 357 17.737 90.372 73.077 1.00 55.59 0.032 C -ATOM 1308 CG LYS B 357 18.961 91.297 73.154 1.00 56.63 0.004 C -ATOM 1309 CD LYS B 357 19.171 91.930 74.542 1.00 63.56 0.032 C -ATOM 1310 CE LYS B 357 18.636 93.368 74.618 1.00 67.06 0.206 C -ATOM 1311 NZ LYS B 357 19.040 94.077 75.877 1.00 68.49 -0.064 N -ATOM 1312 HZ1 LYS B 357 18.685 95.032 75.927 1.00 0.00 0.275 HD -ATOM 1313 HZ2 LYS B 357 20.053 94.058 75.997 1.00 0.00 0.275 HD -ATOM 1314 HZ3 LYS B 357 18.765 93.542 76.701 1.00 0.00 0.275 HD -ATOM 1315 N ASN B 358 16.681 86.976 73.483 1.00 49.52 -0.337 N -ATOM 1316 HN ASN B 358 17.611 86.595 73.308 1.00 0.00 0.164 HD -ATOM 1317 CA ASN B 358 15.525 86.086 73.391 1.00 53.82 0.169 C -ATOM 1318 C ASN B 358 14.467 86.459 72.354 1.00 51.77 0.251 C -ATOM 1319 O ASN B 358 13.276 86.233 72.566 1.00 49.27 -0.271 OA -ATOM 1320 CB ASN B 358 14.857 85.953 74.762 1.00 57.34 0.119 C -ATOM 1321 CG ASN B 358 15.710 85.191 75.751 1.00 63.23 0.230 C -ATOM 1322 ND2 ASN B 358 16.121 85.863 76.823 1.00 64.37 -0.369 N -ATOM 1323 1HD2 ASN B 358 15.880 86.840 76.987 1.00 0.00 0.159 HD -ATOM 1324 2HD2 ASN B 358 16.696 85.349 77.490 1.00 0.00 0.159 HD -ATOM 1325 OD1 ASN B 358 16.002 84.009 75.553 1.00 64.88 -0.273 OA -ATOM 1326 N PHE B 359 14.893 87.037 71.237 1.00 50.74 -0.337 N -ATOM 1327 HN PHE B 359 15.886 87.238 71.119 1.00 0.00 0.164 HD -ATOM 1328 CA PHE B 359 13.956 87.386 70.179 1.00 48.94 0.164 C -ATOM 1329 C PHE B 359 14.117 86.366 69.062 1.00 48.91 0.251 C -ATOM 1330 O PHE B 359 15.153 85.710 68.956 1.00 47.05 -0.271 OA -ATOM 1331 CB PHE B 359 14.239 88.778 69.605 1.00 49.23 0.058 C -ATOM 1332 CG PHE B 359 13.835 89.908 70.502 1.00 54.15 -0.020 A -ATOM 1333 CD1 PHE B 359 14.650 90.303 71.556 1.00 59.49 -0.004 A -ATOM 1334 CD2 PHE B 359 12.643 90.592 70.284 1.00 55.84 -0.004 A -ATOM 1335 CE1 PHE B 359 14.286 91.369 72.384 1.00 59.73 -0.000 A -ATOM 1336 CE2 PHE B 359 12.269 91.656 71.103 1.00 60.03 -0.000 A -ATOM 1337 CZ PHE B 359 13.097 92.045 72.157 1.00 58.83 -0.000 A -ATOM 1338 N ILE B 360 13.084 86.230 68.240 1.00 47.61 -0.338 N -ATOM 1339 HN ILE B 360 12.241 86.778 68.410 1.00 0.00 0.164 HD -ATOM 1340 CA ILE B 360 13.119 85.321 67.102 1.00 45.03 0.159 C -ATOM 1341 C ILE B 360 12.891 86.236 65.909 1.00 43.76 0.251 C -ATOM 1342 O ILE B 360 12.130 87.196 66.012 1.00 44.52 -0.271 OA -ATOM 1343 CB ILE B 360 11.977 84.281 67.164 1.00 47.39 0.029 C -ATOM 1344 CG1 ILE B 360 12.125 83.416 68.411 1.00 46.50 0.002 C -ATOM 1345 CG2 ILE B 360 11.994 83.407 65.917 1.00 49.94 0.002 C -ATOM 1346 CD1 ILE B 360 10.991 82.422 68.591 1.00 53.95 0.000 C -ATOM 1347 N HIS B 361 13.551 85.969 64.787 1.00 42.35 -0.337 N -ATOM 1348 HN HIS B 361 14.184 85.171 64.740 1.00 0.00 0.164 HD -ATOM 1349 CA HIS B 361 13.362 86.824 63.629 1.00 37.28 0.165 C -ATOM 1350 C HIS B 361 12.130 86.373 62.854 1.00 42.02 0.251 C -ATOM 1351 O HIS B 361 11.218 87.170 62.625 1.00 37.92 -0.271 OA -ATOM 1352 CB HIS B 361 14.592 86.809 62.721 1.00 34.94 0.077 C -ATOM 1353 CG HIS B 361 14.512 87.805 61.605 1.00 38.51 0.054 A -ATOM 1354 CD2 HIS B 361 15.235 88.922 61.352 1.00 36.94 0.086 A -ATOM 1355 ND1 HIS B 361 13.534 87.755 60.634 1.00 41.05 -0.340 N -ATOM 1356 HD1 HIS B 361 12.827 87.025 60.547 1.00 0.00 0.167 HD -ATOM 1357 CE1 HIS B 361 13.655 88.799 59.834 1.00 43.74 0.151 A -ATOM 1358 NE2 HIS B 361 14.679 89.523 60.249 1.00 41.38 -0.336 N -ATOM 1359 HE2 HIS B 361 15.004 90.389 59.820 1.00 0.00 0.168 HD -ATOM 1360 N ARG B 362 12.122 85.098 62.454 1.00 43.91 -0.338 N -ATOM 1361 HN ARG B 362 12.937 84.523 62.667 1.00 0.00 0.164 HD -ATOM 1362 CA ARG B 362 11.007 84.476 61.725 1.00 49.09 0.159 C -ATOM 1363 C ARG B 362 10.984 84.569 60.203 1.00 47.30 0.251 C -ATOM 1364 O ARG B 362 10.291 83.792 59.548 1.00 49.17 -0.271 OA -ATOM 1365 CB ARG B 362 9.665 84.989 62.250 1.00 47.78 0.034 C -ATOM 1366 CG ARG B 362 8.965 84.061 63.214 1.00 53.51 0.027 C -ATOM 1367 CD ARG B 362 7.611 84.641 63.578 1.00 63.27 0.116 C -ATOM 1368 NE ARG B 362 6.991 83.952 64.704 1.00 73.72 -0.212 N -ATOM 1369 HE ARG B 362 7.347 83.030 64.958 1.00 0.00 0.178 HD -ATOM 1370 CZ ARG B 362 5.989 84.455 65.419 1.00 78.38 0.666 C -ATOM 1371 NH1 ARG B 362 5.496 85.652 65.120 1.00 79.63 -0.235 N -ATOM 1372 1HH1 ARG B 362 5.883 86.179 64.337 1.00 0.00 0.174 HD -ATOM 1373 2HH1 ARG B 362 4.727 86.038 65.668 1.00 0.00 0.174 HD -ATOM 1374 NH2 ARG B 362 5.486 83.769 66.438 1.00 79.55 -0.235 N -ATOM 1375 1HH2 ARG B 362 5.864 82.850 66.668 1.00 0.00 0.174 HD -ATOM 1376 2HH2 ARG B 362 4.717 84.155 66.986 1.00 0.00 0.174 HD -ATOM 1377 N ASP B 363 11.716 85.514 59.631 1.00 45.67 -0.337 N -ATOM 1378 HN ASP B 363 12.272 86.148 60.205 1.00 0.00 0.164 HD -ATOM 1379 CA ASP B 363 11.725 85.646 58.181 1.00 41.11 0.170 C -ATOM 1380 C ASP B 363 13.098 86.114 57.719 1.00 40.65 0.251 C -ATOM 1381 O ASP B 363 13.238 87.123 57.030 1.00 40.60 -0.271 OA -ATOM 1382 CB ASP B 363 10.629 86.621 57.753 1.00 40.55 0.129 C -ATOM 1383 CG ASP B 363 10.401 86.630 56.256 1.00 42.37 0.188 C -ATOM 1384 OD1 ASP B 363 10.935 85.748 55.553 1.00 40.32 -0.647 OA -ATOM 1385 OD2 ASP B 363 9.671 87.524 55.781 1.00 45.37 -0.647 OA -ATOM 1386 N LEU B 364 14.111 85.351 58.114 1.00 38.51 -0.338 N -ATOM 1387 HN LEU B 364 13.911 84.528 58.682 1.00 0.00 0.164 HD -ATOM 1388 CA LEU B 364 15.490 85.642 57.770 1.00 40.49 0.159 C -ATOM 1389 C LEU B 364 15.748 85.230 56.324 1.00 41.07 0.251 C -ATOM 1390 O LEU B 364 15.540 84.078 55.952 1.00 41.06 -0.271 OA -ATOM 1391 CB LEU B 364 16.421 84.871 58.705 1.00 40.42 0.032 C -ATOM 1392 CG LEU B 364 17.882 85.297 58.767 1.00 42.42 0.002 C -ATOM 1393 CD1 LEU B 364 17.968 86.766 59.177 1.00 41.71 0.000 C -ATOM 1394 CD2 LEU B 364 18.615 84.411 59.771 1.00 43.45 0.000 C -ATOM 1395 N ALA B 365 16.198 86.181 55.514 1.00 37.10 -0.338 N -ATOM 1396 HN ALA B 365 16.350 87.118 55.887 1.00 0.00 0.164 HD -ATOM 1397 CA ALA B 365 16.481 85.926 54.110 1.00 38.81 0.159 C -ATOM 1398 C ALA B 365 17.201 87.136 53.537 1.00 40.47 0.251 C -ATOM 1399 O ALA B 365 17.167 88.220 54.123 1.00 44.04 -0.271 OA -ATOM 1400 CB ALA B 365 15.181 85.683 53.345 1.00 35.54 0.034 C -ATOM 1401 N ALA B 366 17.846 86.955 52.391 1.00 37.66 -0.338 N -ATOM 1402 HN ALA B 366 17.835 86.037 51.947 1.00 0.00 0.164 HD -ATOM 1403 CA ALA B 366 18.568 88.048 51.759 1.00 37.36 0.159 C -ATOM 1404 C ALA B 366 17.639 89.215 51.455 1.00 36.88 0.251 C -ATOM 1405 O ALA B 366 18.059 90.370 51.494 1.00 41.13 -0.271 OA -ATOM 1406 CB ALA B 366 19.239 87.563 50.479 1.00 36.20 0.034 C -ATOM 1407 N ARG B 367 16.375 88.918 51.165 1.00 36.20 -0.338 N -ATOM 1408 HN ARG B 367 16.076 87.943 51.170 1.00 0.00 0.164 HD -ATOM 1409 CA ARG B 367 15.408 89.962 50.840 1.00 37.47 0.159 C -ATOM 1410 C ARG B 367 15.084 90.850 52.035 1.00 39.58 0.251 C -ATOM 1411 O ARG B 367 14.469 91.906 51.879 1.00 40.48 -0.271 OA -ATOM 1412 CB ARG B 367 14.112 89.352 50.282 1.00 39.82 0.034 C -ATOM 1413 CG ARG B 367 13.443 88.356 51.214 1.00 38.32 0.027 C -ATOM 1414 CD ARG B 367 12.083 87.891 50.697 1.00 38.54 0.116 C -ATOM 1415 NE ARG B 367 11.494 86.944 51.637 1.00 35.40 -0.212 N -ATOM 1416 HE ARG B 367 10.754 87.281 52.253 1.00 0.00 0.178 HD -ATOM 1417 CZ ARG B 367 11.858 85.672 51.743 1.00 39.37 0.666 C -ATOM 1418 NH1 ARG B 367 12.806 85.181 50.952 1.00 39.13 -0.235 N -ATOM 1419 1HH1 ARG B 367 13.233 85.775 50.241 1.00 0.00 0.174 HD -ATOM 1420 2HH1 ARG B 367 13.086 84.203 51.033 1.00 0.00 0.174 HD -ATOM 1421 NH2 ARG B 367 11.303 84.900 52.667 1.00 39.80 -0.235 N -ATOM 1422 1HH2 ARG B 367 10.575 85.277 53.274 1.00 0.00 0.174 HD -ATOM 1423 2HH2 ARG B 367 11.583 83.922 52.748 1.00 0.00 0.174 HD -ATOM 1424 N ASN B 368 15.500 90.424 53.225 1.00 40.23 -0.337 N -ATOM 1425 HN ASN B 368 16.000 89.537 53.291 1.00 0.00 0.164 HD -ATOM 1426 CA ASN B 368 15.256 91.199 54.439 1.00 41.87 0.169 C -ATOM 1427 C ASN B 368 16.529 91.806 55.011 1.00 43.14 0.251 C -ATOM 1428 O ASN B 368 16.586 92.147 56.190 1.00 44.09 -0.271 OA -ATOM 1429 CB ASN B 368 14.587 90.329 55.509 1.00 42.88 0.119 C -ATOM 1430 CG ASN B 368 13.080 90.327 55.392 1.00 42.86 0.230 C -ATOM 1431 ND2 ASN B 368 12.484 89.139 55.325 1.00 46.50 -0.369 N -ATOM 1432 1HD2 ASN B 368 13.003 88.261 55.345 1.00 0.00 0.159 HD -ATOM 1433 2HD2 ASN B 368 11.467 89.138 55.246 1.00 0.00 0.159 HD -ATOM 1434 OD1 ASN B 368 12.454 91.386 55.368 1.00 41.81 -0.273 OA -ATOM 1435 N CYS B 369 17.551 91.937 54.174 1.00 43.07 -0.337 N -ATOM 1436 HN CYS B 369 17.446 91.632 53.206 1.00 0.00 0.164 HD -ATOM 1437 CA CYS B 369 18.817 92.506 54.606 1.00 44.05 0.171 C -ATOM 1438 C CYS B 369 19.163 93.698 53.722 1.00 45.02 0.252 C -ATOM 1439 O CYS B 369 18.729 93.767 52.570 1.00 43.08 -0.271 OA -ATOM 1440 CB CYS B 369 19.923 91.453 54.534 1.00 38.25 0.100 C -ATOM 1441 SG CYS B 369 19.694 90.076 55.668 1.00 42.97 -0.080 SA -ATOM 1442 N LEU B 370 19.933 94.633 54.272 1.00 40.84 -0.337 N -ATOM 1443 HN LEU B 370 20.254 94.510 55.232 1.00 0.00 0.164 HD -ATOM 1444 CA LEU B 370 20.332 95.831 53.539 1.00 43.08 0.159 C -ATOM 1445 C LEU B 370 21.842 95.917 53.439 1.00 40.71 0.251 C -ATOM 1446 O LEU B 370 22.558 95.310 54.229 1.00 42.49 -0.271 OA -ATOM 1447 CB LEU B 370 19.819 97.092 54.236 1.00 42.39 0.032 C -ATOM 1448 CG LEU B 370 18.315 97.313 54.389 1.00 42.77 0.002 C -ATOM 1449 CD1 LEU B 370 17.656 97.374 53.020 1.00 43.01 0.000 C -ATOM 1450 CD2 LEU B 370 17.729 96.198 55.231 1.00 48.97 0.000 C -ATOM 1451 N VAL B 371 22.322 96.676 52.461 1.00 40.28 -0.338 N -ATOM 1452 HN VAL B 371 21.675 97.150 51.831 1.00 0.00 0.164 HD -ATOM 1453 CA VAL B 371 23.754 96.844 52.272 1.00 42.22 0.159 C -ATOM 1454 C VAL B 371 24.088 98.326 52.322 1.00 43.56 0.251 C -ATOM 1455 O VAL B 371 23.490 99.134 51.612 1.00 44.01 -0.271 OA -ATOM 1456 CB VAL B 371 24.222 96.275 50.914 1.00 39.08 0.029 C -ATOM 1457 CG1 VAL B 371 25.744 96.309 50.831 1.00 38.10 0.002 C -ATOM 1458 CG2 VAL B 371 23.716 94.856 50.746 1.00 38.10 0.002 C -ATOM 1459 N GLY B 372 25.035 98.678 53.182 1.00 44.86 -0.336 N -ATOM 1460 HN GLY B 372 25.481 97.968 53.763 1.00 0.00 0.164 HD -ATOM 1461 CA GLY B 372 25.440 100.064 53.301 1.00 45.48 0.189 C -ATOM 1462 C GLY B 372 26.768 100.262 52.605 1.00 47.52 0.253 C -ATOM 1463 O GLY B 372 27.174 99.436 51.785 1.00 44.70 -0.270 OA -ATOM 1464 N GLU B 373 27.453 101.351 52.934 1.00 51.07 -0.337 N -ATOM 1465 HN GLU B 373 27.069 101.996 53.625 1.00 0.00 0.164 HD -ATOM 1466 CA GLU B 373 28.742 101.638 52.325 1.00 52.60 0.160 C -ATOM 1467 C GLU B 373 29.776 100.670 52.880 1.00 49.91 0.251 C -ATOM 1468 O GLU B 373 29.658 100.205 54.012 1.00 48.06 -0.271 OA -ATOM 1469 CB GLU B 373 29.163 103.077 52.631 1.00 59.32 0.043 C -ATOM 1470 CG GLU B 373 30.043 103.709 51.565 1.00 66.60 0.100 C -ATOM 1471 CD GLU B 373 29.277 104.012 50.290 1.00 72.06 0.185 C -ATOM 1472 OE1 GLU B 373 28.258 104.733 50.369 1.00 74.97 -0.647 OA -ATOM 1473 OE2 GLU B 373 29.691 103.534 49.210 1.00 76.33 -0.647 OA -ATOM 1474 N ASN B 374 30.782 100.362 52.071 1.00 50.75 -0.337 N -ATOM 1475 HN ASN B 374 30.808 100.773 51.138 1.00 0.00 0.164 HD -ATOM 1476 CA ASN B 374 31.852 99.456 52.472 1.00 51.23 0.169 C -ATOM 1477 C ASN B 374 31.360 98.057 52.837 1.00 49.34 0.251 C -ATOM 1478 O ASN B 374 31.865 97.432 53.769 1.00 48.33 -0.271 OA -ATOM 1479 CB ASN B 374 32.631 100.059 53.641 1.00 57.43 0.119 C -ATOM 1480 CG ASN B 374 33.260 101.396 53.289 1.00 62.52 0.230 C -ATOM 1481 ND2 ASN B 374 32.840 102.449 53.982 1.00 64.66 -0.369 N -ATOM 1482 1HD2 ASN B 374 33.262 103.347 53.746 1.00 0.00 0.159 HD -ATOM 1483 2HD2 ASN B 374 32.138 102.379 54.719 1.00 0.00 0.159 HD -ATOM 1484 OD1 ASN B 374 34.108 101.481 52.399 1.00 65.43 -0.273 OA -ATOM 1485 N HIS B 375 30.367 97.575 52.098 1.00 47.47 -0.337 N -ATOM 1486 HN HIS B 375 29.972 98.156 51.359 1.00 0.00 0.164 HD -ATOM 1487 CA HIS B 375 29.826 96.237 52.314 1.00 47.74 0.165 C -ATOM 1488 C HIS B 375 29.304 95.998 53.723 1.00 44.50 0.251 C -ATOM 1489 O HIS B 375 29.449 94.905 54.283 1.00 41.71 -0.271 OA -ATOM 1490 CB HIS B 375 30.896 95.207 51.958 1.00 51.06 0.077 C -ATOM 1491 CG HIS B 375 31.372 95.321 50.545 1.00 52.88 0.054 A -ATOM 1492 CD2 HIS B 375 30.713 95.657 49.411 1.00 51.98 0.086 A -ATOM 1493 ND1 HIS B 375 32.684 95.112 50.180 1.00 54.17 -0.340 N -ATOM 1494 HD1 HIS B 375 33.436 94.839 50.812 1.00 0.00 0.167 HD -ATOM 1495 CE1 HIS B 375 32.814 95.321 48.882 1.00 54.37 0.151 A -ATOM 1496 NE2 HIS B 375 31.633 95.653 48.392 1.00 53.75 -0.336 N -ATOM 1497 HE2 HIS B 375 31.437 95.871 47.415 1.00 0.00 0.168 HD -ATOM 1498 N LEU B 376 28.698 97.038 54.285 1.00 41.92 -0.338 N -ATOM 1499 HN LEU B 376 28.642 97.914 53.765 1.00 0.00 0.164 HD -ATOM 1500 CA LEU B 376 28.112 96.974 55.613 1.00 45.47 0.159 C -ATOM 1501 C LEU B 376 26.752 96.324 55.382 1.00 42.97 0.251 C -ATOM 1502 O LEU B 376 26.012 96.738 54.491 1.00 39.45 -0.271 OA -ATOM 1503 CB LEU B 376 27.916 98.386 56.178 1.00 40.75 0.032 C -ATOM 1504 CG LEU B 376 27.933 98.582 57.698 1.00 48.67 0.002 C -ATOM 1505 CD1 LEU B 376 27.477 100.005 58.020 1.00 47.57 0.000 C -ATOM 1506 CD2 LEU B 376 27.037 97.571 58.386 1.00 42.83 0.000 C -ATOM 1507 N VAL B 377 26.431 95.305 56.170 1.00 43.20 -0.338 N -ATOM 1508 HN VAL B 377 27.089 94.994 56.884 1.00 0.00 0.164 HD -ATOM 1509 CA VAL B 377 25.151 94.625 56.028 1.00 45.83 0.159 C -ATOM 1510 C VAL B 377 24.359 94.604 57.330 1.00 44.54 0.251 C -ATOM 1511 O VAL B 377 24.893 94.268 58.389 1.00 43.34 -0.271 OA -ATOM 1512 CB VAL B 377 25.343 93.172 55.547 1.00 46.68 0.029 C -ATOM 1513 CG1 VAL B 377 23.999 92.483 55.442 1.00 49.77 0.002 C -ATOM 1514 CG2 VAL B 377 26.043 93.164 54.200 1.00 46.39 0.002 C -ATOM 1515 N LYS B 378 23.084 94.970 57.245 1.00 43.50 -0.338 N -ATOM 1516 HN LYS B 378 22.705 95.251 56.341 1.00 0.00 0.164 HD -ATOM 1517 CA LYS B 378 22.218 94.978 58.414 1.00 44.23 0.159 C -ATOM 1518 C LYS B 378 20.972 94.132 58.201 1.00 43.11 0.251 C -ATOM 1519 O LYS B 378 20.404 94.110 57.111 1.00 43.44 -0.271 OA -ATOM 1520 CB LYS B 378 21.799 96.409 58.776 1.00 45.43 0.032 C -ATOM 1521 CG LYS B 378 22.728 97.091 59.774 1.00 48.24 0.004 C -ATOM 1522 CD LYS B 378 23.717 98.005 59.094 1.00 50.86 0.032 C -ATOM 1523 CE LYS B 378 23.290 99.459 59.226 1.00 54.33 0.206 C -ATOM 1524 NZ LYS B 378 23.361 99.953 60.637 1.00 53.28 -0.064 N -ATOM 1525 HZ1 LYS B 378 23.075 100.928 60.726 1.00 0.00 0.275 HD -ATOM 1526 HZ2 LYS B 378 24.291 99.807 61.030 1.00 0.00 0.275 HD -ATOM 1527 HZ3 LYS B 378 22.822 99.354 61.263 1.00 0.00 0.275 HD -ATOM 1528 N VAL B 379 20.553 93.434 59.250 1.00 42.09 -0.338 N -ATOM 1529 HN VAL B 379 21.080 93.478 60.122 1.00 0.00 0.164 HD -ATOM 1530 CA VAL B 379 19.357 92.607 59.180 1.00 39.06 0.159 C -ATOM 1531 C VAL B 379 18.143 93.487 59.456 1.00 41.73 0.251 C -ATOM 1532 O VAL B 379 18.201 94.436 60.251 1.00 36.73 -0.271 OA -ATOM 1533 CB VAL B 379 19.386 91.470 60.222 1.00 42.29 0.029 C -ATOM 1534 CG1 VAL B 379 18.054 90.728 60.217 1.00 38.55 0.002 C -ATOM 1535 CG2 VAL B 379 20.531 90.510 59.918 1.00 41.15 0.002 C -ATOM 1536 N ALA B 380 17.040 93.170 58.795 1.00 38.27 -0.338 N -ATOM 1537 HN ALA B 380 17.052 92.377 58.154 1.00 0.00 0.164 HD -ATOM 1538 CA ALA B 380 15.816 93.928 58.965 1.00 39.90 0.159 C -ATOM 1539 C ALA B 380 14.625 92.978 58.893 1.00 41.97 0.251 C -ATOM 1540 O ALA B 380 14.795 91.764 58.750 1.00 38.02 -0.271 OA -ATOM 1541 CB ALA B 380 15.714 94.985 57.871 1.00 36.31 0.034 C -ATOM 1542 N ASP B 381 13.425 93.535 59.005 1.00 40.71 -0.337 N -ATOM 1543 HN ASP B 381 13.356 94.541 59.160 1.00 0.00 0.164 HD -ATOM 1544 CA ASP B 381 12.202 92.743 58.911 1.00 44.98 0.170 C -ATOM 1545 C ASP B 381 11.152 93.648 58.295 1.00 42.69 0.252 C -ATOM 1546 O ASP B 381 10.478 94.398 58.995 1.00 42.92 -0.271 OA -ATOM 1547 CB ASP B 381 11.739 92.266 60.286 1.00 46.36 0.129 C -ATOM 1548 CG ASP B 381 10.585 91.279 60.197 1.00 52.76 0.188 C -ATOM 1549 OD1 ASP B 381 9.566 91.607 59.552 1.00 55.91 -0.647 OA -ATOM 1550 OD2 ASP B 381 10.695 90.175 60.768 1.00 56.26 -0.647 OA -ATOM 1551 N PHE B 382 11.021 93.568 56.977 1.00 42.29 -0.337 N -ATOM 1552 HN PHE B 382 11.591 92.897 56.463 1.00 0.00 0.164 HD -ATOM 1553 CA PHE B 382 10.086 94.411 56.243 1.00 44.71 0.164 C -ATOM 1554 C PHE B 382 8.643 93.923 56.218 1.00 45.58 0.251 C -ATOM 1555 O PHE B 382 7.775 94.601 55.669 1.00 47.77 -0.271 OA -ATOM 1556 CB PHE B 382 10.587 94.581 54.806 1.00 44.03 0.058 C -ATOM 1557 CG PHE B 382 12.011 95.054 54.713 1.00 42.22 -0.020 A -ATOM 1558 CD1 PHE B 382 12.884 94.493 53.783 1.00 40.74 -0.004 A -ATOM 1559 CD2 PHE B 382 12.476 96.071 55.539 1.00 45.39 -0.004 A -ATOM 1560 CE1 PHE B 382 14.195 94.941 53.678 1.00 45.20 -0.000 A -ATOM 1561 CE2 PHE B 382 13.789 96.528 55.441 1.00 42.75 -0.000 A -ATOM 1562 CZ PHE B 382 14.649 95.964 54.509 1.00 42.32 -0.000 A -ATOM 1563 N GLY B 383 8.380 92.764 56.815 1.00 44.09 -0.336 N -ATOM 1564 HN GLY B 383 9.128 92.249 57.280 1.00 0.00 0.164 HD -ATOM 1565 CA GLY B 383 7.028 92.231 56.806 1.00 48.34 0.189 C -ATOM 1566 C GLY B 383 6.614 91.972 55.368 1.00 50.90 0.253 C -ATOM 1567 O GLY B 383 5.533 92.367 54.931 1.00 51.41 -0.270 OA -ATOM 1568 N LEU B 384 7.491 91.295 54.634 1.00 52.75 -0.337 N -ATOM 1569 HN LEU B 384 8.353 90.974 55.076 1.00 0.00 0.164 HD -ATOM 1570 CA LEU B 384 7.275 90.992 53.228 1.00 55.19 0.159 C -ATOM 1571 C LEU B 384 6.114 90.057 52.892 1.00 58.94 0.251 C -ATOM 1572 O LEU B 384 5.530 90.167 51.816 1.00 59.47 -0.271 OA -ATOM 1573 CB LEU B 384 8.573 90.446 52.632 1.00 54.88 0.032 C -ATOM 1574 CG LEU B 384 9.726 91.454 52.662 1.00 51.59 0.002 C -ATOM 1575 CD1 LEU B 384 11.017 90.796 52.208 1.00 45.97 0.000 C -ATOM 1576 CD2 LEU B 384 9.373 92.637 51.771 1.00 53.04 0.000 C -ATOM 1577 N SER B 385 5.774 89.140 53.792 1.00 64.05 -0.336 N -ATOM 1578 HN SER B 385 6.291 89.076 54.669 1.00 0.00 0.164 HD -ATOM 1579 CA SER B 385 4.665 88.222 53.535 1.00 70.12 0.189 C -ATOM 1580 C SER B 385 3.354 88.996 53.607 1.00 75.85 0.253 C -ATOM 1581 O SER B 385 2.314 88.534 53.139 1.00 76.77 -0.270 OA -ATOM 1582 CB SER B 385 4.644 87.096 54.572 1.00 67.12 0.169 C -ATOM 1583 OG SER B 385 4.282 87.583 55.852 1.00 58.83 -0.380 OA -ATOM 1584 HG SER B 385 4.269 86.884 56.496 1.00 0.00 0.211 HD -ATOM 1585 N ARG B 386 3.428 90.182 54.200 1.00 82.61 -0.337 N -ATOM 1586 HN ARG B 386 4.336 90.493 54.546 1.00 0.00 0.164 HD -ATOM 1587 CA ARG B 386 2.281 91.063 54.383 1.00 88.74 0.159 C -ATOM 1588 C ARG B 386 1.923 91.878 53.135 1.00 92.31 0.251 C -ATOM 1589 O ARG B 386 0.913 92.586 53.123 1.00 92.08 -0.271 OA -ATOM 1590 CB ARG B 386 2.571 92.001 55.564 1.00 90.89 0.034 C -ATOM 1591 CG ARG B 386 1.681 93.230 55.686 1.00 93.95 0.027 C -ATOM 1592 CD ARG B 386 2.246 94.181 56.733 1.00 95.77 0.116 C -ATOM 1593 NE ARG B 386 1.632 95.505 56.687 1.00 96.72 -0.212 N -ATOM 1594 HE ARG B 386 0.852 95.649 56.046 1.00 0.00 0.178 HD -ATOM 1595 CZ ARG B 386 2.028 96.535 57.430 1.00 97.73 0.666 C -ATOM 1596 NH1 ARG B 386 3.037 96.392 58.279 1.00 97.41 -0.235 N -ATOM 1597 1HH1 ARG B 386 3.341 97.182 58.849 1.00 0.00 0.174 HD -ATOM 1598 2HH1 ARG B 386 3.504 95.489 58.362 1.00 0.00 0.174 HD -ATOM 1599 NH2 ARG B 386 1.421 97.710 57.322 1.00 97.83 -0.235 N -ATOM 1600 1HH2 ARG B 386 1.725 98.500 57.892 1.00 0.00 0.174 HD -ATOM 1601 2HH2 ARG B 386 0.645 97.820 56.669 1.00 0.00 0.174 HD -ATOM 1602 N LEU B 387 2.728 91.772 52.081 1.00 95.98 -0.338 N -ATOM 1603 HN LEU B 387 3.538 91.153 52.117 1.00 0.00 0.164 HD -ATOM 1604 CA LEU B 387 2.449 92.543 50.874 1.00 99.89 0.159 C -ATOM 1605 C LEU B 387 3.150 92.098 49.589 1.00102.93 0.251 C -ATOM 1606 O LEU B 387 2.554 92.136 48.510 1.00104.09 -0.271 OA -ATOM 1607 CB LEU B 387 2.756 94.022 51.144 1.00 98.96 0.032 C -ATOM 1608 CG LEU B 387 3.996 94.333 51.993 1.00 98.28 0.002 C -ATOM 1609 CD1 LEU B 387 5.267 93.986 51.236 1.00 97.78 0.000 C -ATOM 1610 CD2 LEU B 387 3.992 95.803 52.361 1.00 98.14 0.000 C -ATOM 1611 N MET B 388 4.407 91.680 49.699 1.00105.85 -0.337 N -ATOM 1612 HN MET B 388 4.844 91.655 50.620 1.00 0.00 0.164 HD -ATOM 1613 CA MET B 388 5.177 91.256 48.532 1.00107.68 0.160 C -ATOM 1614 C MET B 388 4.792 89.870 48.025 1.00108.48 0.251 C -ATOM 1615 O MET B 388 5.165 88.855 48.613 1.00109.34 -0.271 OA -ATOM 1616 CB MET B 388 6.676 91.300 48.854 1.00108.44 0.043 C -ATOM 1617 CG MET B 388 7.590 90.839 47.725 1.00108.77 0.060 C -ATOM 1618 SD MET B 388 8.091 89.110 47.867 1.00109.33 -0.139 SA -ATOM 1619 CE MET B 388 9.663 89.289 48.714 1.00105.50 0.069 C -ATOM 1620 N THR B 389 4.042 89.840 46.927 1.00108.91 -0.336 N -ATOM 1621 HN THR B 389 3.762 90.720 46.494 1.00 0.00 0.164 HD -ATOM 1622 CA THR B 389 3.608 88.585 46.324 1.00109.26 0.186 C -ATOM 1623 C THR B 389 4.803 87.844 45.727 1.00109.02 0.253 C -ATOM 1624 O THR B 389 5.945 88.282 45.862 1.00108.94 -0.270 OA -ATOM 1625 CB THR B 389 2.553 88.839 45.217 1.00109.72 0.140 C -ATOM 1626 CG2 THR B 389 3.046 89.897 44.240 1.00109.05 0.034 C -ATOM 1627 OG1 THR B 389 2.282 87.617 44.516 1.00108.56 -0.382 OA -ATOM 1628 HG1 THR B 389 1.974 86.957 45.126 1.00 0.00 0.210 HD -ATOM 1629 N GLY B 390 4.537 86.718 45.074 1.00108.54 -0.336 N -ATOM 1630 HN GLY B 390 3.574 86.392 44.996 1.00 0.00 0.164 HD -ATOM 1631 CA GLY B 390 5.610 85.950 44.472 1.00107.43 0.189 C -ATOM 1632 C GLY B 390 5.700 84.538 45.010 1.00107.08 0.253 C -ATOM 1633 O GLY B 390 5.191 84.240 46.092 1.00107.57 -0.270 OA -ATOM 1634 N ASP B 391 6.361 83.668 44.252 1.00106.09 -0.337 N -ATOM 1635 HN ASP B 391 6.765 83.990 43.372 1.00 0.00 0.164 HD -ATOM 1636 CA ASP B 391 6.530 82.270 44.632 1.00103.55 0.170 C -ATOM 1637 C ASP B 391 7.237 82.178 45.984 1.00100.42 0.252 C -ATOM 1638 O ASP B 391 7.327 81.105 46.583 1.00 99.63 -0.271 OA -ATOM 1639 CB ASP B 391 7.344 81.537 43.563 1.00105.12 0.129 C -ATOM 1640 CG ASP B 391 7.140 80.036 43.602 1.00107.68 0.188 C -ATOM 1641 OD1 ASP B 391 7.918 79.311 42.944 1.00108.66 -0.647 OA -ATOM 1642 OD2 ASP B 391 6.195 79.581 44.280 1.00108.47 -0.647 OA -ATOM 1643 N THR B 392 7.738 83.318 46.454 1.00 96.37 -0.336 N -ATOM 1644 HN THR B 392 7.635 84.168 45.900 1.00 0.00 0.164 HD -ATOM 1645 CA THR B 392 8.428 83.391 47.732 1.00 92.38 0.186 C -ATOM 1646 C THR B 392 7.475 83.004 48.850 1.00 90.43 0.253 C -ATOM 1647 O THR B 392 7.679 81.999 49.527 1.00 89.91 -0.270 OA -ATOM 1648 CB THR B 392 8.945 84.812 48.024 1.00 91.96 0.140 C -ATOM 1649 CG2 THR B 392 9.643 84.850 49.372 1.00 90.52 0.034 C -ATOM 1650 OG1 THR B 392 9.865 85.212 47.002 1.00 91.73 -0.382 OA -ATOM 1651 HG1 THR B 392 9.428 85.188 46.159 1.00 0.00 0.210 HD -ATOM 1652 N TYR B 393 6.435 83.805 49.054 1.00 88.33 -0.337 N -ATOM 1653 HN TYR B 393 6.304 84.632 48.471 1.00 0.00 0.164 HD -ATOM 1654 CA TYR B 393 5.484 83.500 50.110 1.00 87.81 0.164 C -ATOM 1655 C TYR B 393 4.281 82.724 49.614 1.00 88.50 0.251 C -ATOM 1656 O TYR B 393 3.725 83.004 48.552 1.00 87.91 -0.271 OA -ATOM 1657 CB TYR B 393 5.041 84.773 50.823 1.00 84.96 0.058 C -ATOM 1658 CG TYR B 393 6.185 85.463 51.516 1.00 81.76 -0.020 A -ATOM 1659 CD1 TYR B 393 6.928 86.443 50.860 1.00 79.05 -0.002 A -ATOM 1660 CD2 TYR B 393 6.547 85.115 52.817 1.00 79.35 -0.002 A -ATOM 1661 CE1 TYR B 393 8.001 87.063 51.480 1.00 77.45 0.024 A -ATOM 1662 CE2 TYR B 393 7.623 85.728 53.451 1.00 77.45 0.024 A -ATOM 1663 CZ TYR B 393 8.345 86.704 52.775 1.00 77.81 0.089 A -ATOM 1664 OH TYR B 393 9.405 87.331 53.389 1.00 73.09 -0.359 OA -ATOM 1665 HH TYR B 393 9.641 87.085 54.276 1.00 0.00 0.217 HD -ATOM 1666 N THR B 394 3.885 81.743 50.411 1.00 88.86 -0.336 N -ATOM 1667 HN THR B 394 4.381 81.592 51.290 1.00 0.00 0.164 HD -ATOM 1668 CA THR B 394 2.772 80.877 50.078 1.00 90.08 0.186 C -ATOM 1669 C THR B 394 1.830 80.741 51.265 1.00 90.30 0.253 C -ATOM 1670 O THR B 394 2.140 81.197 52.363 1.00 90.29 -0.270 OA -ATOM 1671 CB THR B 394 3.311 79.491 49.664 1.00 90.77 0.140 C -ATOM 1672 CG2 THR B 394 2.205 78.461 49.607 1.00 91.02 0.034 C -ATOM 1673 OG1 THR B 394 3.947 79.597 48.385 1.00 90.67 -0.382 OA -ATOM 1674 HG1 THR B 394 4.279 78.744 48.130 1.00 0.00 0.210 HD -ATOM 1675 N ALA B 395 0.683 80.108 51.032 1.00 92.17 -0.337 N -ATOM 1676 HN ALA B 395 0.503 79.756 50.092 1.00 0.00 0.164 HD -ATOM 1677 CA ALA B 395 -0.330 79.894 52.062 1.00 93.30 0.159 C -ATOM 1678 C ALA B 395 0.110 78.906 53.144 1.00 94.85 0.251 C -ATOM 1679 O ALA B 395 0.607 77.816 52.850 1.00 95.37 -0.271 OA -ATOM 1680 CB ALA B 395 -1.619 79.412 51.418 1.00 92.96 0.034 C -ATOM 1681 N HIS B 396 -0.096 79.294 54.400 1.00 96.13 -0.337 N -ATOM 1682 HN HIS B 396 -0.534 80.199 54.573 1.00 0.00 0.164 HD -ATOM 1683 CA HIS B 396 0.285 78.465 55.537 1.00 97.49 0.165 C -ATOM 1684 C HIS B 396 -0.261 79.037 56.841 1.00 97.02 0.251 C -ATOM 1685 O HIS B 396 -0.073 80.220 57.138 1.00 96.46 -0.271 OA -ATOM 1686 CB HIS B 396 1.808 78.377 55.606 1.00100.00 0.077 C -ATOM 1687 CG HIS B 396 2.318 77.268 56.469 1.00103.17 0.054 A -ATOM 1688 CD2 HIS B 396 2.879 76.081 56.145 1.00104.07 0.086 A -ATOM 1689 ND1 HIS B 396 2.308 77.324 57.848 1.00105.51 -0.340 N -ATOM 1690 HD1 HIS B 396 1.943 78.097 58.405 1.00 0.00 0.167 HD -ATOM 1691 CE1 HIS B 396 2.846 76.219 58.333 1.00105.21 0.151 A -ATOM 1692 NE2 HIS B 396 3.201 75.448 57.321 1.00105.24 -0.336 N -ATOM 1693 HE2 HIS B 396 3.642 74.532 57.400 1.00 0.00 0.168 HD -ATOM 1694 N ALA B 397 -0.919 78.182 57.620 1.00 96.42 -0.338 N -ATOM 1695 HN ALA B 397 -1.013 77.212 57.318 1.00 0.00 0.164 HD -ATOM 1696 CA ALA B 397 -1.510 78.584 58.889 1.00 95.22 0.159 C -ATOM 1697 C ALA B 397 -2.421 79.762 58.603 1.00 94.55 0.251 C -ATOM 1698 O ALA B 397 -2.515 80.707 59.388 1.00 95.07 -0.271 OA -ATOM 1699 CB ALA B 397 -0.426 78.976 59.875 1.00 94.46 0.034 C -ATOM 1700 N GLY B 398 -3.087 79.690 57.456 1.00 93.37 -0.336 N -ATOM 1701 HN GLY B 398 -2.964 78.877 56.853 1.00 0.00 0.164 HD -ATOM 1702 CA GLY B 398 -3.985 80.751 57.051 1.00 92.57 0.189 C -ATOM 1703 C GLY B 398 -3.207 81.961 56.573 1.00 92.15 0.253 C -ATOM 1704 O GLY B 398 -3.670 82.704 55.706 1.00 93.22 -0.270 OA -ATOM 1705 N ALA B 399 -2.021 82.159 57.142 1.00 90.20 -0.337 N -ATOM 1706 HN ALA B 399 -1.703 81.507 57.859 1.00 0.00 0.164 HD -ATOM 1707 CA ALA B 399 -1.160 83.279 56.775 1.00 86.69 0.159 C -ATOM 1708 C ALA B 399 -0.246 82.850 55.633 1.00 83.96 0.251 C -ATOM 1709 O ALA B 399 -0.533 81.878 54.934 1.00 82.76 -0.271 OA -ATOM 1710 CB ALA B 399 -0.330 83.722 57.977 1.00 86.13 0.034 C -ATOM 1711 N LYS B 400 0.848 83.577 55.435 1.00 80.89 -0.338 N -ATOM 1712 HN LYS B 400 1.034 84.382 56.033 1.00 0.00 0.164 HD -ATOM 1713 CA LYS B 400 1.785 83.237 54.373 1.00 77.37 0.159 C -ATOM 1714 C LYS B 400 3.196 83.069 54.909 1.00 74.19 0.251 C -ATOM 1715 O LYS B 400 3.632 83.820 55.776 1.00 72.06 -0.271 OA -ATOM 1716 CB LYS B 400 1.761 84.300 53.271 1.00 78.88 0.032 C -ATOM 1717 CG LYS B 400 0.458 84.337 52.487 1.00 79.79 0.004 C -ATOM 1718 CD LYS B 400 0.579 85.204 51.247 1.00 82.91 0.032 C -ATOM 1719 CE LYS B 400 -0.699 85.165 50.423 1.00 83.71 0.206 C -ATOM 1720 NZ LYS B 400 -0.578 85.965 49.173 1.00 83.83 -0.064 N -ATOM 1721 HZ1 LYS B 400 -1.435 85.939 48.620 1.00 0.00 0.275 HD -ATOM 1722 HZ2 LYS B 400 0.228 85.671 48.621 1.00 0.00 0.275 HD -ATOM 1723 HZ3 LYS B 400 -0.295 86.924 49.373 1.00 0.00 0.275 HD -ATOM 1724 N PHE B 401 3.903 82.075 54.380 1.00 73.11 -0.337 N -ATOM 1725 HN PHE B 401 3.476 81.499 53.654 1.00 0.00 0.164 HD -ATOM 1726 CA PHE B 401 5.268 81.778 54.800 1.00 71.48 0.164 C -ATOM 1727 C PHE B 401 6.141 81.423 53.602 1.00 68.24 0.254 C -ATOM 1728 O PHE B 401 5.652 80.894 52.604 1.00 69.79 -0.270 OA -ATOM 1729 CB PHE B 401 5.273 80.593 55.777 1.00 76.06 0.058 C -ATOM 1730 CG PHE B 401 4.671 80.898 57.124 1.00 80.39 -0.020 A -ATOM 1731 CD1 PHE B 401 4.005 79.905 57.836 1.00 81.97 -0.004 A -ATOM 1732 CD2 PHE B 401 4.787 82.164 57.694 1.00 82.77 -0.004 A -ATOM 1733 CE1 PHE B 401 3.462 80.169 59.093 1.00 83.90 -0.000 A -ATOM 1734 CE2 PHE B 401 4.248 82.437 58.950 1.00 82.28 -0.000 A -ATOM 1735 CZ PHE B 401 3.585 81.439 59.650 1.00 83.17 -0.000 A -ATOM 1736 N PRO B 402 7.446 81.731 53.678 1.00 64.67 -0.312 N -ATOM 1737 CA PRO B 402 8.375 81.422 52.587 1.00 60.15 0.163 C -ATOM 1738 C PRO B 402 8.840 79.978 52.780 1.00 57.73 0.251 C -ATOM 1739 O PRO B 402 9.864 79.720 53.416 1.00 57.02 -0.271 OA -ATOM 1740 CB PRO B 402 9.489 82.436 52.797 1.00 61.76 0.034 C -ATOM 1741 CG PRO B 402 9.562 82.521 54.288 1.00 61.06 0.027 C -ATOM 1742 CD PRO B 402 8.099 82.579 54.694 1.00 63.09 0.105 C -ATOM 1743 N ILE B 403 8.062 79.046 52.237 1.00 54.84 -0.338 N -ATOM 1744 HN ILE B 403 7.239 79.345 51.715 1.00 0.00 0.164 HD -ATOM 1745 CA ILE B 403 8.329 77.615 52.352 1.00 49.28 0.159 C -ATOM 1746 C ILE B 403 9.788 77.196 52.181 1.00 46.51 0.251 C -ATOM 1747 O ILE B 403 10.310 76.417 52.979 1.00 46.17 -0.271 OA -ATOM 1748 CB ILE B 403 7.473 76.822 51.343 1.00 53.22 0.029 C -ATOM 1749 CG1 ILE B 403 5.990 77.127 51.569 1.00 56.68 0.002 C -ATOM 1750 CG2 ILE B 403 7.728 75.331 51.496 1.00 54.57 0.002 C -ATOM 1751 CD1 ILE B 403 5.478 76.726 52.943 1.00 60.66 0.000 C -ATOM 1752 N LYS B 404 10.449 77.710 51.150 1.00 43.32 -0.338 N -ATOM 1753 HN LYS B 404 9.979 78.368 50.528 1.00 0.00 0.164 HD -ATOM 1754 CA LYS B 404 11.839 77.345 50.897 1.00 45.29 0.159 C -ATOM 1755 C LYS B 404 12.862 77.845 51.927 1.00 45.08 0.251 C -ATOM 1756 O LYS B 404 14.029 77.462 51.874 1.00 40.37 -0.271 OA -ATOM 1757 CB LYS B 404 12.253 77.799 49.495 1.00 47.44 0.032 C -ATOM 1758 CG LYS B 404 11.600 77.010 48.364 1.00 51.71 0.004 C -ATOM 1759 CD LYS B 404 12.136 77.457 47.010 1.00 59.07 0.032 C -ATOM 1760 CE LYS B 404 11.398 76.797 45.852 1.00 63.83 0.206 C -ATOM 1761 NZ LYS B 404 11.518 75.316 45.872 1.00 66.28 -0.064 N -ATOM 1762 HZ1 LYS B 404 11.024 74.874 45.097 1.00 0.00 0.275 HD -ATOM 1763 HZ2 LYS B 404 11.212 74.935 46.767 1.00 0.00 0.275 HD -ATOM 1764 HZ3 LYS B 404 12.496 75.027 45.897 1.00 0.00 0.275 HD -ATOM 1765 N TRP B 405 12.421 78.690 52.857 1.00 43.26 -0.337 N -ATOM 1766 HN TRP B 405 11.442 78.974 52.835 1.00 0.00 0.164 HD -ATOM 1767 CA TRP B 405 13.287 79.230 53.914 1.00 44.35 0.164 C -ATOM 1768 C TRP B 405 12.816 78.714 55.275 1.00 45.92 0.251 C -ATOM 1769 O TRP B 405 13.487 78.902 56.289 1.00 46.80 -0.271 OA -ATOM 1770 CB TRP B 405 13.220 80.766 53.931 1.00 41.89 0.060 C -ATOM 1771 CG TRP B 405 14.113 81.469 52.947 1.00 37.51 -0.001 A -ATOM 1772 CD1 TRP B 405 15.362 81.976 53.188 1.00 41.01 0.068 A -ATOM 1773 CD2 TRP B 405 13.824 81.756 51.572 1.00 40.95 0.013 A -ATOM 1774 CE2 TRP B 405 14.943 82.443 51.044 1.00 39.54 0.056 A -ATOM 1775 CE3 TRP B 405 12.727 81.503 50.734 1.00 39.21 0.001 A -ATOM 1776 NE1 TRP B 405 15.866 82.564 52.051 1.00 38.04 -0.352 N -ATOM 1777 HE1 TRP B 405 16.777 83.016 51.970 1.00 0.00 0.166 HD -ATOM 1778 CZ2 TRP B 405 14.994 82.879 49.716 1.00 37.01 0.017 A -ATOM 1779 CZ3 TRP B 405 12.780 81.938 49.414 1.00 37.12 0.000 A -ATOM 1780 CH2 TRP B 405 13.905 82.619 48.920 1.00 41.36 0.002 A -ATOM 1781 N THR B 406 11.663 78.053 55.282 1.00 45.75 -0.336 N -ATOM 1782 HN THR B 406 11.185 77.892 54.395 1.00 0.00 0.164 HD -ATOM 1783 CA THR B 406 11.053 77.548 56.507 1.00 45.29 0.186 C -ATOM 1784 C THR B 406 11.493 76.167 56.975 1.00 45.66 0.253 C -ATOM 1785 O THR B 406 11.519 75.208 56.203 1.00 45.29 -0.270 OA -ATOM 1786 CB THR B 406 9.529 77.543 56.367 1.00 45.72 0.140 C -ATOM 1787 CG2 THR B 406 8.869 77.184 57.689 1.00 49.56 0.034 C -ATOM 1788 OG1 THR B 406 9.095 78.843 55.952 1.00 49.87 -0.382 OA -ATOM 1789 HG1 THR B 406 8.149 78.840 55.865 1.00 0.00 0.210 HD -ATOM 1790 N ALA B 407 11.810 76.080 58.264 1.00 44.67 -0.337 N -ATOM 1791 HN ALA B 407 11.737 76.917 58.842 1.00 0.00 0.164 HD -ATOM 1792 CA ALA B 407 12.258 74.839 58.886 1.00 43.43 0.160 C -ATOM 1793 C ALA B 407 11.137 73.786 58.939 1.00 45.39 0.254 C -ATOM 1794 O ALA B 407 9.954 74.122 59.030 1.00 36.97 -0.270 OA -ATOM 1795 CB ALA B 407 12.770 75.135 60.293 1.00 36.35 0.034 C -ATOM 1796 N PRO B 408 11.503 72.496 58.881 1.00 47.56 -0.312 N -ATOM 1797 CA PRO B 408 10.539 71.388 58.922 1.00 49.63 0.163 C -ATOM 1798 C PRO B 408 9.515 71.499 60.052 1.00 50.38 0.251 C -ATOM 1799 O PRO B 408 8.307 71.433 59.810 1.00 51.33 -0.271 OA -ATOM 1800 CB PRO B 408 11.435 70.163 59.075 1.00 52.37 0.034 C -ATOM 1801 CG PRO B 408 12.646 70.551 58.281 1.00 52.18 0.027 C -ATOM 1802 CD PRO B 408 12.876 71.989 58.711 1.00 47.72 0.105 C -ATOM 1803 N GLU B 409 10.001 71.669 61.279 1.00 47.91 -0.338 N -ATOM 1804 HN GLU B 409 11.011 71.723 61.410 1.00 0.00 0.164 HD -ATOM 1805 CA GLU B 409 9.127 71.780 62.443 1.00 47.85 0.160 C -ATOM 1806 C GLU B 409 8.154 72.949 62.306 1.00 49.49 0.251 C -ATOM 1807 O GLU B 409 7.024 72.886 62.796 1.00 51.37 -0.271 OA -ATOM 1808 CB GLU B 409 9.954 71.976 63.714 1.00 50.73 0.043 C -ATOM 1809 CG GLU B 409 10.641 73.333 63.782 1.00 49.30 0.100 C -ATOM 1810 CD GLU B 409 12.117 73.270 63.443 1.00 49.71 0.185 C -ATOM 1811 OE1 GLU B 409 12.510 72.407 62.631 1.00 51.12 -0.647 OA -ATOM 1812 OE2 GLU B 409 12.883 74.095 63.983 1.00 51.98 -0.647 OA -ATOM 1813 N SER B 410 8.603 74.018 61.652 1.00 44.40 -0.336 N -ATOM 1814 HN SER B 410 9.552 74.008 61.279 1.00 0.00 0.164 HD -ATOM 1815 CA SER B 410 7.776 75.204 61.454 1.00 45.83 0.189 C -ATOM 1816 C SER B 410 6.685 74.939 60.424 1.00 46.48 0.253 C -ATOM 1817 O SER B 410 5.587 75.477 60.523 1.00 48.07 -0.270 OA -ATOM 1818 CB SER B 410 8.639 76.385 60.992 1.00 44.33 0.169 C -ATOM 1819 OG SER B 410 9.675 76.658 61.922 1.00 43.10 -0.380 OA -ATOM 1820 HG SER B 410 10.209 77.389 61.636 1.00 0.00 0.211 HD -ATOM 1821 N LEU B 411 7.001 74.117 59.428 1.00 47.38 -0.337 N -ATOM 1822 HN LEU B 411 7.939 73.719 59.391 1.00 0.00 0.164 HD -ATOM 1823 CA LEU B 411 6.041 73.769 58.386 1.00 49.69 0.159 C -ATOM 1824 C LEU B 411 4.993 72.780 58.900 1.00 50.59 0.251 C -ATOM 1825 O LEU B 411 3.801 72.933 58.633 1.00 49.41 -0.271 OA -ATOM 1826 CB LEU B 411 6.764 73.159 57.178 1.00 48.27 0.032 C -ATOM 1827 CG LEU B 411 7.581 74.106 56.288 1.00 45.55 0.002 C -ATOM 1828 CD1 LEU B 411 8.377 73.319 55.249 1.00 45.56 0.000 C -ATOM 1829 CD2 LEU B 411 6.642 75.077 55.611 1.00 46.75 0.000 C -ATOM 1830 N ALA B 412 5.440 71.783 59.656 1.00 52.49 -0.338 N -ATOM 1831 HN ALA B 412 6.434 71.738 59.879 1.00 0.00 0.164 HD -ATOM 1832 CA ALA B 412 4.548 70.749 60.177 1.00 57.20 0.159 C -ATOM 1833 C ALA B 412 3.726 71.100 61.417 1.00 59.67 0.251 C -ATOM 1834 O ALA B 412 2.547 70.746 61.495 1.00 59.80 -0.271 OA -ATOM 1835 CB ALA B 412 5.345 69.472 60.437 1.00 55.68 0.034 C -ATOM 1836 N TYR B 413 4.332 71.787 62.383 1.00 61.57 -0.337 N -ATOM 1837 HN TYR B 413 5.303 72.076 62.265 1.00 0.00 0.164 HD -ATOM 1838 CA TYR B 413 3.617 72.131 63.611 1.00 62.41 0.164 C -ATOM 1839 C TYR B 413 3.602 73.622 63.935 1.00 60.98 0.251 C -ATOM 1840 O TYR B 413 3.224 74.019 65.039 1.00 54.23 -0.271 OA -ATOM 1841 CB TYR B 413 4.216 71.361 64.792 1.00 66.43 0.058 C -ATOM 1842 CG TYR B 413 4.663 69.960 64.436 1.00 72.86 -0.020 A -ATOM 1843 CD1 TYR B 413 5.924 69.730 63.882 1.00 75.43 -0.002 A -ATOM 1844 CD2 TYR B 413 3.817 68.868 64.622 1.00 75.63 -0.002 A -ATOM 1845 CE1 TYR B 413 6.331 68.443 63.522 1.00 77.75 0.024 A -ATOM 1846 CE2 TYR B 413 4.213 67.576 64.263 1.00 78.28 0.024 A -ATOM 1847 CZ TYR B 413 5.471 67.371 63.714 1.00 78.89 0.089 A -ATOM 1848 OH TYR B 413 5.864 66.100 63.356 1.00 79.66 -0.359 OA -ATOM 1849 HH TYR B 413 5.275 65.366 63.487 1.00 0.00 0.217 HD -ATOM 1850 N ASN B 414 4.007 74.443 62.972 1.00 60.67 -0.337 N -ATOM 1851 HN ASN B 414 4.303 74.053 62.077 1.00 0.00 0.164 HD -ATOM 1852 CA ASN B 414 4.038 75.890 63.163 1.00 62.84 0.169 C -ATOM 1853 C ASN B 414 4.831 76.309 64.395 1.00 60.64 0.251 C -ATOM 1854 O ASN B 414 4.504 77.299 65.046 1.00 57.18 -0.271 OA -ATOM 1855 CB ASN B 414 2.614 76.438 63.258 1.00 67.26 0.119 C -ATOM 1856 CG ASN B 414 1.893 76.419 61.928 1.00 73.04 0.230 C -ATOM 1857 ND2 ASN B 414 1.123 75.364 61.692 1.00 73.40 -0.369 N -ATOM 1858 1HD2 ASN B 414 1.009 74.604 62.362 1.00 0.00 0.159 HD -ATOM 1859 2HD2 ASN B 414 0.637 75.351 60.795 1.00 0.00 0.159 HD -ATOM 1860 OD1 ASN B 414 2.031 77.338 61.118 1.00 76.92 -0.273 OA -ATOM 1861 N LYS B 415 5.875 75.551 64.711 1.00 59.71 -0.338 N -ATOM 1862 HN LYS B 415 6.090 74.734 64.139 1.00 0.00 0.164 HD -ATOM 1863 CA LYS B 415 6.718 75.862 65.856 1.00 59.77 0.159 C -ATOM 1864 C LYS B 415 7.915 76.696 65.413 1.00 58.43 0.251 C -ATOM 1865 O LYS B 415 8.851 76.186 64.792 1.00 58.59 -0.271 OA -ATOM 1866 CB LYS B 415 7.201 74.574 66.529 1.00 64.86 0.032 C -ATOM 1867 CG LYS B 415 6.091 73.781 67.207 1.00 71.55 0.004 C -ATOM 1868 CD LYS B 415 6.595 72.447 67.744 1.00 76.07 0.032 C -ATOM 1869 CE LYS B 415 5.465 71.656 68.389 1.00 78.31 0.206 C -ATOM 1870 NZ LYS B 415 5.894 70.292 68.808 1.00 78.93 -0.064 N -ATOM 1871 HZ1 LYS B 415 5.137 69.762 69.240 1.00 0.00 0.275 HD -ATOM 1872 HZ2 LYS B 415 6.709 70.335 69.420 1.00 0.00 0.275 HD -ATOM 1873 HZ3 LYS B 415 6.303 69.779 68.027 1.00 0.00 0.275 HD -ATOM 1874 N PHE B 416 7.871 77.985 65.723 1.00 53.98 -0.337 N -ATOM 1875 HN PHE B 416 7.059 78.352 66.220 1.00 0.00 0.164 HD -ATOM 1876 CA PHE B 416 8.957 78.886 65.369 1.00 52.76 0.164 C -ATOM 1877 C PHE B 416 9.841 79.144 66.576 1.00 51.11 0.251 C -ATOM 1878 O PHE B 416 9.355 79.300 67.693 1.00 52.83 -0.271 OA -ATOM 1879 CB PHE B 416 8.413 80.218 64.857 1.00 50.17 0.058 C -ATOM 1880 CG PHE B 416 7.721 80.121 63.534 1.00 54.39 -0.020 A -ATOM 1881 CD1 PHE B 416 6.405 79.681 63.452 1.00 54.94 -0.004 A -ATOM 1882 CD2 PHE B 416 8.385 80.478 62.366 1.00 54.34 -0.004 A -ATOM 1883 CE1 PHE B 416 5.759 79.601 62.221 1.00 56.03 -0.000 A -ATOM 1884 CE2 PHE B 416 7.751 80.401 61.132 1.00 55.73 -0.000 A -ATOM 1885 CZ PHE B 416 6.435 79.963 61.058 1.00 55.82 -0.000 A -ATOM 1886 N SER B 417 11.144 79.191 66.349 1.00 47.39 -0.336 N -ATOM 1887 HN SER B 417 11.497 79.052 65.402 1.00 0.00 0.164 HD -ATOM 1888 CA SER B 417 12.076 79.439 67.434 1.00 47.42 0.189 C -ATOM 1889 C SER B 417 13.384 79.974 66.874 1.00 47.40 0.253 C -ATOM 1890 O SER B 417 13.507 80.230 65.677 1.00 47.39 -0.270 OA -ATOM 1891 CB SER B 417 12.339 78.149 68.222 1.00 43.71 0.169 C -ATOM 1892 OG SER B 417 13.054 77.208 67.441 1.00 39.03 -0.380 OA -ATOM 1893 HG SER B 417 13.217 76.409 67.929 1.00 0.00 0.211 HD -ATOM 1894 N ILE B 418 14.361 80.136 67.753 1.00 47.40 -0.337 N -ATOM 1895 HN ILE B 418 14.194 79.905 68.732 1.00 0.00 0.164 HD -ATOM 1896 CA ILE B 418 15.661 80.633 67.355 1.00 48.26 0.159 C -ATOM 1897 C ILE B 418 16.301 79.617 66.401 1.00 45.79 0.251 C -ATOM 1898 O ILE B 418 17.032 79.987 65.479 1.00 44.19 -0.271 OA -ATOM 1899 CB ILE B 418 16.549 80.860 68.608 1.00 46.43 0.029 C -ATOM 1900 CG1 ILE B 418 17.400 82.114 68.417 1.00 48.11 0.002 C -ATOM 1901 CG2 ILE B 418 17.412 79.640 68.884 1.00 45.13 0.002 C -ATOM 1902 CD1 ILE B 418 18.308 82.069 67.227 1.00 48.96 0.000 C -ATOM 1903 N LYS B 419 16.007 78.336 66.615 1.00 46.30 -0.338 N -ATOM 1904 HN LYS B 419 15.385 78.088 67.385 1.00 0.00 0.164 HD -ATOM 1905 CA LYS B 419 16.556 77.279 65.771 1.00 44.64 0.159 C -ATOM 1906 C LYS B 419 15.925 77.267 64.379 1.00 44.82 0.251 C -ATOM 1907 O LYS B 419 16.535 76.788 63.421 1.00 47.43 -0.271 OA -ATOM 1908 CB LYS B 419 16.379 75.915 66.440 1.00 47.35 0.032 C -ATOM 1909 CG LYS B 419 17.202 75.736 67.709 1.00 49.72 0.004 C -ATOM 1910 CD LYS B 419 18.691 75.849 67.421 1.00 47.13 0.032 C -ATOM 1911 CE LYS B 419 19.519 75.550 68.656 1.00 45.98 0.206 C -ATOM 1912 NZ LYS B 419 20.958 75.832 68.401 1.00 49.71 -0.064 N -ATOM 1913 HZ1 LYS B 419 21.515 75.631 69.232 1.00 0.00 0.275 HD -ATOM 1914 HZ2 LYS B 419 21.104 76.785 68.068 1.00 0.00 0.275 HD -ATOM 1915 HZ3 LYS B 419 21.303 75.330 67.583 1.00 0.00 0.275 HD -ATOM 1916 N SER B 420 14.707 77.782 64.258 1.00 41.60 -0.336 N -ATOM 1917 HN SER B 420 14.217 78.140 65.078 1.00 0.00 0.164 HD -ATOM 1918 CA SER B 420 14.077 77.832 62.946 1.00 43.13 0.189 C -ATOM 1919 C SER B 420 14.754 78.976 62.193 1.00 41.45 0.254 C -ATOM 1920 O SER B 420 14.919 78.912 60.975 1.00 41.75 -0.270 OA -ATOM 1921 CB SER B 420 12.558 78.045 63.055 1.00 41.00 0.169 C -ATOM 1922 OG SER B 420 12.223 79.222 63.764 1.00 52.30 -0.380 OA -ATOM 1923 HG SER B 420 11.285 79.354 63.831 1.00 0.00 0.211 HD -ATOM 1924 N ASP B 421 15.164 80.016 62.921 1.00 39.77 -0.337 N -ATOM 1925 HN ASP B 421 14.981 80.036 63.924 1.00 0.00 0.164 HD -ATOM 1926 CA ASP B 421 15.873 81.126 62.292 1.00 37.44 0.170 C -ATOM 1927 C ASP B 421 17.214 80.577 61.810 1.00 37.08 0.251 C -ATOM 1928 O ASP B 421 17.734 80.999 60.778 1.00 36.38 -0.271 OA -ATOM 1929 CB ASP B 421 16.146 82.266 63.279 1.00 39.97 0.129 C -ATOM 1930 CG ASP B 421 14.912 83.085 63.597 1.00 46.97 0.188 C -ATOM 1931 OD1 ASP B 421 13.957 83.090 62.787 1.00 47.16 -0.647 OA -ATOM 1932 OD2 ASP B 421 14.912 83.746 64.661 1.00 50.54 -0.647 OA -ATOM 1933 N VAL B 422 17.775 79.637 62.567 1.00 33.02 -0.338 N -ATOM 1934 HN VAL B 422 17.304 79.332 63.419 1.00 0.00 0.164 HD -ATOM 1935 CA VAL B 422 19.054 79.035 62.198 1.00 36.44 0.159 C -ATOM 1936 C VAL B 422 18.945 78.272 60.875 1.00 38.23 0.251 C -ATOM 1937 O VAL B 422 19.888 78.250 60.083 1.00 40.47 -0.271 OA -ATOM 1938 CB VAL B 422 19.568 78.071 63.298 1.00 37.51 0.029 C -ATOM 1939 CG1 VAL B 422 20.818 77.337 62.812 1.00 36.35 0.002 C -ATOM 1940 CG2 VAL B 422 19.881 78.853 64.572 1.00 34.87 0.002 C -ATOM 1941 N TRP B 423 17.796 77.647 60.631 1.00 38.90 -0.337 N -ATOM 1942 HN TRP B 423 17.042 77.682 61.317 1.00 0.00 0.164 HD -ATOM 1943 CA TRP B 423 17.611 76.911 59.382 1.00 37.96 0.164 C -ATOM 1944 C TRP B 423 17.557 77.922 58.248 1.00 33.76 0.251 C -ATOM 1945 O TRP B 423 18.247 77.775 57.243 1.00 33.02 -0.271 OA -ATOM 1946 CB TRP B 423 16.317 76.088 59.415 1.00 36.76 0.060 C -ATOM 1947 CG TRP B 423 15.986 75.416 58.106 1.00 42.85 -0.001 A -ATOM 1948 CD1 TRP B 423 15.540 76.020 56.960 1.00 46.50 0.068 A -ATOM 1949 CD2 TRP B 423 16.056 74.012 57.816 1.00 38.45 0.013 A -ATOM 1950 CE2 TRP B 423 15.633 73.838 56.477 1.00 41.58 0.056 A -ATOM 1951 CE3 TRP B 423 16.433 72.884 58.557 1.00 41.07 0.001 A -ATOM 1952 NE1 TRP B 423 15.326 75.077 55.978 1.00 44.40 -0.352 N -ATOM 1953 HE1 TRP B 423 14.993 75.270 55.033 1.00 0.00 0.166 HD -ATOM 1954 CZ2 TRP B 423 15.577 72.580 55.863 1.00 40.24 0.017 A -ATOM 1955 CZ3 TRP B 423 16.380 71.626 57.943 1.00 40.67 0.000 A -ATOM 1956 CH2 TRP B 423 15.955 71.489 56.612 1.00 41.80 0.002 A -ATOM 1957 N ALA B 424 16.734 78.950 58.427 1.00 33.67 -0.338 N -ATOM 1958 HN ALA B 424 16.196 79.008 59.292 1.00 0.00 0.164 HD -ATOM 1959 CA ALA B 424 16.577 79.995 57.428 1.00 36.84 0.159 C -ATOM 1960 C ALA B 424 17.920 80.673 57.147 1.00 39.93 0.251 C -ATOM 1961 O ALA B 424 18.171 81.120 56.029 1.00 41.78 -0.271 OA -ATOM 1962 CB ALA B 424 15.538 81.024 57.904 1.00 35.37 0.034 C -ATOM 1963 N PHE B 425 18.785 80.743 58.157 1.00 41.75 -0.337 N -ATOM 1964 HN PHE B 425 18.528 80.362 59.068 1.00 0.00 0.164 HD -ATOM 1965 CA PHE B 425 20.099 81.359 57.977 1.00 43.51 0.164 C -ATOM 1966 C PHE B 425 20.921 80.510 57.013 1.00 44.33 0.251 C -ATOM 1967 O PHE B 425 21.627 81.034 56.150 1.00 44.00 -0.271 OA -ATOM 1968 CB PHE B 425 20.846 81.465 59.309 1.00 41.03 0.058 C -ATOM 1969 CG PHE B 425 22.227 82.054 59.179 1.00 40.39 -0.020 A -ATOM 1970 CD1 PHE B 425 22.396 83.408 58.902 1.00 41.59 -0.004 A -ATOM 1971 CD2 PHE B 425 23.355 81.250 59.297 1.00 36.50 -0.004 A -ATOM 1972 CE1 PHE B 425 23.675 83.954 58.742 1.00 40.99 -0.000 A -ATOM 1973 CE2 PHE B 425 24.636 81.785 59.139 1.00 42.92 -0.000 A -ATOM 1974 CZ PHE B 425 24.795 83.139 58.861 1.00 39.73 -0.000 A -ATOM 1975 N GLY B 426 20.833 79.192 57.177 1.00 45.81 -0.336 N -ATOM 1976 HN GLY B 426 20.249 78.814 57.923 1.00 0.00 0.164 HD -ATOM 1977 CA GLY B 426 21.560 78.288 56.304 1.00 40.63 0.189 C -ATOM 1978 C GLY B 426 21.194 78.540 54.852 1.00 40.02 0.253 C -ATOM 1979 O GLY B 426 22.050 78.486 53.969 1.00 40.34 -0.270 OA -ATOM 1980 N VAL B 427 19.918 78.812 54.598 1.00 34.79 -0.337 N -ATOM 1981 HN VAL B 427 19.245 78.830 55.364 1.00 0.00 0.164 HD -ATOM 1982 CA VAL B 427 19.468 79.084 53.242 1.00 37.36 0.159 C -ATOM 1983 C VAL B 427 20.017 80.443 52.823 1.00 38.06 0.251 C -ATOM 1984 O VAL B 427 20.434 80.625 51.681 1.00 39.05 -0.271 OA -ATOM 1985 CB VAL B 427 17.925 79.092 53.147 1.00 39.99 0.029 C -ATOM 1986 CG1 VAL B 427 17.485 79.341 51.708 1.00 37.02 0.002 C -ATOM 1987 CG2 VAL B 427 17.371 77.764 53.631 1.00 40.07 0.002 C -ATOM 1988 N LEU B 428 20.021 81.396 53.754 1.00 39.64 -0.338 N -ATOM 1989 HN LEU B 428 19.652 81.191 54.683 1.00 0.00 0.164 HD -ATOM 1990 CA LEU B 428 20.543 82.727 53.469 1.00 36.14 0.159 C -ATOM 1991 C LEU B 428 22.005 82.592 53.062 1.00 34.95 0.251 C -ATOM 1992 O LEU B 428 22.488 83.329 52.208 1.00 39.78 -0.271 OA -ATOM 1993 CB LEU B 428 20.410 83.634 54.698 1.00 38.86 0.032 C -ATOM 1994 CG LEU B 428 21.080 85.016 54.681 1.00 37.61 0.002 C -ATOM 1995 CD1 LEU B 428 20.808 85.753 53.380 1.00 37.71 0.000 C -ATOM 1996 CD2 LEU B 428 20.552 85.825 55.855 1.00 41.60 0.000 C -ATOM 1997 N LEU B 429 22.701 81.641 53.676 1.00 35.82 -0.338 N -ATOM 1998 HN LEU B 429 22.243 81.075 54.390 1.00 0.00 0.164 HD -ATOM 1999 CA LEU B 429 24.100 81.384 53.359 1.00 38.01 0.159 C -ATOM 2000 C LEU B 429 24.203 80.876 51.930 1.00 42.21 0.251 C -ATOM 2001 O LEU B 429 25.123 81.235 51.189 1.00 41.90 -0.271 OA -ATOM 2002 CB LEU B 429 24.682 80.326 54.294 1.00 38.19 0.032 C -ATOM 2003 CG LEU B 429 25.458 80.788 55.523 1.00 41.65 0.002 C -ATOM 2004 CD1 LEU B 429 26.068 79.571 56.206 1.00 43.36 0.000 C -ATOM 2005 CD2 LEU B 429 26.555 81.767 55.104 1.00 43.09 0.000 C -ATOM 2006 N TRP B 430 23.254 80.025 51.552 1.00 41.28 -0.337 N -ATOM 2007 HN TRP B 430 22.529 79.759 52.218 1.00 0.00 0.164 HD -ATOM 2008 CA TRP B 430 23.227 79.465 50.211 1.00 42.13 0.164 C -ATOM 2009 C TRP B 430 22.981 80.587 49.197 1.00 44.07 0.251 C -ATOM 2010 O TRP B 430 23.538 80.581 48.100 1.00 45.20 -0.271 OA -ATOM 2011 CB TRP B 430 22.125 78.418 50.111 1.00 43.08 0.060 C -ATOM 2012 CG TRP B 430 22.156 77.657 48.835 1.00 49.45 -0.001 A -ATOM 2013 CD1 TRP B 430 22.866 76.520 48.570 1.00 47.92 0.068 A -ATOM 2014 CD2 TRP B 430 21.468 77.992 47.628 1.00 49.72 0.013 A -ATOM 2015 CE2 TRP B 430 21.807 77.013 46.669 1.00 50.02 0.056 A -ATOM 2016 CE3 TRP B 430 20.597 79.028 47.261 1.00 49.58 0.001 A -ATOM 2017 NE1 TRP B 430 22.662 76.127 47.271 1.00 48.22 -0.352 N -ATOM 2018 HE1 TRP B 430 23.079 75.309 46.826 1.00 0.00 0.166 HD -ATOM 2019 CZ2 TRP B 430 21.304 77.037 45.365 1.00 48.11 0.017 A -ATOM 2020 CZ3 TRP B 430 20.098 79.052 45.966 1.00 52.83 0.000 A -ATOM 2021 CH2 TRP B 430 20.455 78.060 45.033 1.00 49.33 0.002 A -ATOM 2022 N GLU B 431 22.147 81.551 49.575 1.00 43.13 -0.338 N -ATOM 2023 HN GLU B 431 21.709 81.497 50.495 1.00 0.00 0.164 HD -ATOM 2024 CA GLU B 431 21.842 82.683 48.708 1.00 46.13 0.160 C -ATOM 2025 C GLU B 431 23.085 83.529 48.457 1.00 47.35 0.251 C -ATOM 2026 O GLU B 431 23.356 83.929 47.326 1.00 52.17 -0.271 OA -ATOM 2027 CB GLU B 431 20.781 83.587 49.334 1.00 42.28 0.043 C -ATOM 2028 CG GLU B 431 19.443 82.951 49.615 1.00 42.51 0.100 C -ATOM 2029 CD GLU B 431 18.411 83.993 50.017 1.00 43.26 0.185 C -ATOM 2030 OE1 GLU B 431 18.001 84.785 49.142 1.00 42.72 -0.647 OA -ATOM 2031 OE2 GLU B 431 18.023 84.037 51.207 1.00 40.21 -0.647 OA -ATOM 2032 N ILE B 432 23.825 83.819 49.522 1.00 45.89 -0.338 N -ATOM 2033 HN ILE B 432 23.542 83.468 50.437 1.00 0.00 0.164 HD -ATOM 2034 CA ILE B 432 25.032 84.627 49.412 1.00 43.12 0.159 C -ATOM 2035 C ILE B 432 26.083 83.903 48.574 1.00 45.83 0.251 C -ATOM 2036 O ILE B 432 26.733 84.504 47.716 1.00 46.60 -0.271 OA -ATOM 2037 CB ILE B 432 25.605 84.956 50.815 1.00 42.29 0.029 C -ATOM 2038 CG1 ILE B 432 24.607 85.839 51.581 1.00 41.69 0.002 C -ATOM 2039 CG2 ILE B 432 26.968 85.648 50.686 1.00 37.88 0.002 C -ATOM 2040 CD1 ILE B 432 25.041 86.197 53.007 1.00 38.55 0.000 C -ATOM 2041 N ALA B 433 26.237 82.607 48.819 1.00 47.49 -0.338 N -ATOM 2042 HN ALA B 433 25.667 82.165 49.540 1.00 0.00 0.164 HD -ATOM 2043 CA ALA B 433 27.200 81.802 48.083 1.00 46.38 0.159 C -ATOM 2044 C ALA B 433 26.891 81.796 46.591 1.00 46.90 0.251 C -ATOM 2045 O ALA B 433 27.804 81.747 45.769 1.00 47.19 -0.271 OA -ATOM 2046 CB ALA B 433 27.202 80.371 48.615 1.00 45.44 0.034 C -ATOM 2047 N THR B 434 25.607 81.863 46.243 1.00 43.96 -0.336 N -ATOM 2048 HN THR B 434 24.894 81.937 46.969 1.00 0.00 0.164 HD -ATOM 2049 CA THR B 434 25.201 81.833 44.839 1.00 43.74 0.186 C -ATOM 2050 C THR B 434 24.974 83.204 44.218 1.00 44.33 0.253 C -ATOM 2051 O THR B 434 24.612 83.302 43.046 1.00 44.15 -0.270 OA -ATOM 2052 CB THR B 434 23.901 81.020 44.649 1.00 46.56 0.140 C -ATOM 2053 CG2 THR B 434 24.048 79.624 45.241 1.00 42.53 0.034 C -ATOM 2054 OG1 THR B 434 22.815 81.699 45.294 1.00 44.62 -0.382 OA -ATOM 2055 HG1 THR B 434 22.723 82.570 44.925 1.00 0.00 0.210 HD -ATOM 2056 N TYR B 435 25.179 84.259 45.000 1.00 42.75 -0.337 N -ATOM 2057 HN TYR B 435 25.487 84.113 45.961 1.00 0.00 0.164 HD -ATOM 2058 CA TYR B 435 24.975 85.618 44.518 1.00 41.36 0.164 C -ATOM 2059 C TYR B 435 23.514 85.931 44.217 1.00 41.88 0.251 C -ATOM 2060 O TYR B 435 23.209 86.592 43.224 1.00 42.26 -0.271 OA -ATOM 2061 CB TYR B 435 25.827 85.881 43.270 1.00 41.53 0.058 C -ATOM 2062 CG TYR B 435 27.297 86.077 43.569 1.00 40.59 -0.020 A -ATOM 2063 CD1 TYR B 435 27.784 87.313 44.010 1.00 39.66 -0.002 A -ATOM 2064 CD2 TYR B 435 28.195 85.023 43.442 1.00 39.60 -0.002 A -ATOM 2065 CE1 TYR B 435 29.132 87.489 44.315 1.00 35.84 0.024 A -ATOM 2066 CE2 TYR B 435 29.546 85.184 43.751 1.00 40.26 0.024 A -ATOM 2067 CZ TYR B 435 30.005 86.418 44.188 1.00 39.80 0.089 A -ATOM 2068 OH TYR B 435 31.328 86.569 44.523 1.00 41.31 -0.359 OA -ATOM 2069 HH TYR B 435 31.926 85.836 44.436 1.00 0.00 0.217 HD -ATOM 2070 N GLY B 436 22.609 85.444 45.062 1.00 42.17 -0.336 N -ATOM 2071 HN GLY B 436 22.904 84.860 45.844 1.00 0.00 0.164 HD -ATOM 2072 CA GLY B 436 21.198 85.745 44.870 1.00 40.66 0.189 C -ATOM 2073 C GLY B 436 20.298 84.772 44.127 1.00 43.38 0.253 C -ATOM 2074 O GLY B 436 19.208 85.157 43.697 1.00 43.79 -0.270 OA -ATOM 2075 N MET B 437 20.722 83.524 43.965 1.00 42.83 -0.337 N -ATOM 2076 HN MET B 437 21.635 83.246 44.325 1.00 0.00 0.164 HD -ATOM 2077 CA MET B 437 19.885 82.549 43.273 1.00 49.56 0.160 C -ATOM 2078 C MET B 437 18.720 82.117 44.150 1.00 50.64 0.251 C -ATOM 2079 O MET B 437 18.804 82.156 45.373 1.00 51.38 -0.271 OA -ATOM 2080 CB MET B 437 20.692 81.308 42.884 1.00 54.72 0.043 C -ATOM 2081 CG MET B 437 21.568 81.470 41.655 1.00 61.08 0.060 C -ATOM 2082 SD MET B 437 22.231 79.874 41.117 1.00 72.83 -0.139 SA -ATOM 2083 CE MET B 437 20.785 79.169 40.303 1.00 70.56 0.069 C -ATOM 2084 N SER B 438 17.631 81.702 43.518 1.00 53.01 -0.336 N -ATOM 2085 HN SER B 438 17.613 81.706 42.498 1.00 0.00 0.164 HD -ATOM 2086 CA SER B 438 16.461 81.241 44.249 1.00 54.54 0.189 C -ATOM 2087 C SER B 438 16.759 79.850 44.800 1.00 54.75 0.257 C -ATOM 2088 O SER B 438 17.398 79.038 44.131 1.00 57.07 -0.270 OA -ATOM 2089 CB SER B 438 15.257 81.183 43.315 1.00 57.64 0.169 C -ATOM 2090 OG SER B 438 15.042 82.442 42.709 1.00 62.90 -0.380 OA -ATOM 2091 HG SER B 438 14.292 82.406 42.127 1.00 0.00 0.211 HD -ATOM 2092 N PRO B 439 16.310 79.560 46.033 1.00 53.51 -0.312 N -ATOM 2093 CA PRO B 439 16.521 78.265 46.692 1.00 50.55 0.163 C -ATOM 2094 C PRO B 439 15.781 77.130 45.980 1.00 51.54 0.251 C -ATOM 2095 O PRO B 439 14.718 77.347 45.399 1.00 49.77 -0.271 OA -ATOM 2096 CB PRO B 439 15.971 78.498 48.096 1.00 53.99 0.034 C -ATOM 2097 CG PRO B 439 16.103 79.972 48.288 1.00 56.68 0.027 C -ATOM 2098 CD PRO B 439 15.669 80.508 46.956 1.00 53.67 0.105 C -ATOM 2099 N TYR B 440 16.337 75.923 46.048 1.00 50.39 -0.337 N -ATOM 2100 HN TYR B 440 17.208 75.810 46.567 1.00 0.00 0.164 HD -ATOM 2101 CA TYR B 440 15.742 74.752 45.404 1.00 52.12 0.164 C -ATOM 2102 C TYR B 440 15.229 75.127 44.016 1.00 50.82 0.254 C -ATOM 2103 O TYR B 440 14.044 74.994 43.720 1.00 52.03 -0.270 OA -ATOM 2104 CB TYR B 440 14.592 74.200 46.252 1.00 52.34 0.058 C -ATOM 2105 CG TYR B 440 14.980 73.904 47.682 1.00 51.44 -0.020 A -ATOM 2106 CD1 TYR B 440 14.850 74.874 48.676 1.00 49.67 -0.002 A -ATOM 2107 CD2 TYR B 440 15.516 72.666 48.035 1.00 53.25 -0.002 A -ATOM 2108 CE1 TYR B 440 15.247 74.618 49.989 1.00 49.90 0.024 A -ATOM 2109 CE2 TYR B 440 15.917 72.399 49.342 1.00 51.16 0.024 A -ATOM 2110 CZ TYR B 440 15.780 73.381 50.314 1.00 50.26 0.089 A -ATOM 2111 OH TYR B 440 16.180 73.125 51.605 1.00 48.52 -0.359 OA -ATOM 2112 HH TYR B 440 16.086 73.797 52.270 1.00 0.00 0.217 HD -ATOM 2113 N PRO B 441 16.128 75.607 43.147 1.00 50.72 -0.312 N -ATOM 2114 CA PRO B 441 15.750 76.005 41.791 1.00 50.56 0.163 C -ATOM 2115 C PRO B 441 15.180 74.865 40.953 1.00 51.83 0.251 C -ATOM 2116 O PRO B 441 15.832 73.836 40.748 1.00 51.92 -0.271 OA -ATOM 2117 CB PRO B 441 17.054 76.567 41.225 1.00 51.16 0.034 C -ATOM 2118 CG PRO B 441 18.102 75.764 41.935 1.00 50.37 0.027 C -ATOM 2119 CD PRO B 441 17.586 75.716 43.346 1.00 48.25 0.105 C -ATOM 2120 N GLY B 442 13.952 75.057 40.483 1.00 50.46 -0.336 N -ATOM 2121 HN GLY B 442 13.460 75.923 40.702 1.00 0.00 0.164 HD -ATOM 2122 CA GLY B 442 13.300 74.055 39.664 1.00 50.72 0.189 C -ATOM 2123 C GLY B 442 12.395 73.127 40.446 1.00 50.92 0.253 C -ATOM 2124 O GLY B 442 11.463 72.550 39.887 1.00 49.75 -0.270 OA -ATOM 2125 N ILE B 443 12.661 72.980 41.739 1.00 51.89 -0.337 N -ATOM 2126 HN ILE B 443 13.443 73.489 42.152 1.00 0.00 0.164 HD -ATOM 2127 CA ILE B 443 11.852 72.102 42.577 1.00 51.76 0.159 C -ATOM 2128 C ILE B 443 10.549 72.776 42.979 1.00 54.37 0.251 C -ATOM 2129 O ILE B 443 10.544 73.918 43.439 1.00 56.52 -0.271 OA -ATOM 2130 CB ILE B 443 12.611 71.694 43.842 1.00 48.10 0.029 C -ATOM 2131 CG1 ILE B 443 13.966 71.104 43.455 1.00 47.84 0.002 C -ATOM 2132 CG2 ILE B 443 11.791 70.687 44.632 1.00 47.19 0.002 C -ATOM 2133 CD1 ILE B 443 14.825 70.713 44.632 1.00 50.74 0.000 C -ATOM 2134 N ASP B 444 9.445 72.059 42.816 1.00 59.51 -0.337 N -ATOM 2135 HN ASP B 444 9.514 71.109 42.450 1.00 0.00 0.164 HD -ATOM 2136 CA ASP B 444 8.138 72.602 43.149 1.00 63.91 0.170 C -ATOM 2137 C ASP B 444 7.838 72.575 44.648 1.00 63.76 0.251 C -ATOM 2138 O ASP B 444 8.008 71.556 45.319 1.00 61.45 -0.271 OA -ATOM 2139 CB ASP B 444 7.053 71.858 42.362 1.00 73.09 0.129 C -ATOM 2140 CG ASP B 444 7.310 71.878 40.857 1.00 81.69 0.188 C -ATOM 2141 OD1 ASP B 444 7.885 72.874 40.363 1.00 84.47 -0.647 OA -ATOM 2142 OD2 ASP B 444 6.928 70.907 40.167 1.00 86.76 -0.647 OA -ATOM 2143 N LEU B 445 7.388 73.719 45.155 1.00 61.63 -0.338 N -ATOM 2144 HN LEU B 445 7.261 74.510 44.523 1.00 0.00 0.164 HD -ATOM 2145 CA LEU B 445 7.066 73.904 46.565 1.00 63.08 0.159 C -ATOM 2146 C LEU B 445 6.351 72.732 47.235 1.00 61.27 0.251 C -ATOM 2147 O LEU B 445 6.596 72.436 48.405 1.00 62.08 -0.271 OA -ATOM 2148 CB LEU B 445 6.226 75.172 46.733 1.00 61.68 0.032 C -ATOM 2149 CG LEU B 445 6.836 76.465 46.185 1.00 64.84 0.002 C -ATOM 2150 CD1 LEU B 445 5.871 77.615 46.420 1.00 66.55 0.000 C -ATOM 2151 CD2 LEU B 445 8.166 76.746 46.860 1.00 63.83 0.000 C -ATOM 2152 N SER B 446 5.474 72.064 46.498 1.00 60.76 -0.336 N -ATOM 2153 HN SER B 446 5.323 72.340 45.528 1.00 0.00 0.164 HD -ATOM 2154 CA SER B 446 4.720 70.941 47.048 1.00 59.35 0.189 C -ATOM 2155 C SER B 446 5.580 69.737 47.437 1.00 57.35 0.253 C -ATOM 2156 O SER B 446 5.134 68.873 48.189 1.00 57.70 -0.270 OA -ATOM 2157 CB SER B 446 3.655 70.492 46.046 1.00 58.49 0.169 C -ATOM 2158 OG SER B 446 4.253 70.048 44.839 1.00 59.86 -0.380 OA -ATOM 2159 HG SER B 446 3.592 69.769 44.217 1.00 0.00 0.211 HD -ATOM 2160 N GLN B 447 6.807 69.680 46.929 1.00 54.81 -0.337 N -ATOM 2161 HN GLN B 447 7.132 70.434 46.324 1.00 0.00 0.164 HD -ATOM 2162 CA GLN B 447 7.703 68.559 47.219 1.00 55.48 0.160 C -ATOM 2163 C GLN B 447 8.768 68.867 48.271 1.00 54.12 0.251 C -ATOM 2164 O GLN B 447 9.441 67.963 48.770 1.00 52.37 -0.271 OA -ATOM 2165 CB GLN B 447 8.393 68.107 45.928 1.00 53.95 0.042 C -ATOM 2166 CG GLN B 447 7.429 67.689 44.837 1.00 55.14 0.090 C -ATOM 2167 CD GLN B 447 6.638 66.459 45.218 1.00 53.26 0.227 C -ATOM 2168 NE2 GLN B 447 5.342 66.634 45.445 1.00 52.00 -0.369 N -ATOM 2169 1HE2 GLN B 447 4.886 67.543 45.364 1.00 0.00 0.159 HD -ATOM 2170 2HE2 GLN B 447 4.808 65.804 45.702 1.00 0.00 0.159 HD -ATOM 2171 OE1 GLN B 447 7.187 65.364 45.316 1.00 57.08 -0.273 OA -ATOM 2172 N VAL B 448 8.915 70.143 48.606 1.00 55.02 -0.338 N -ATOM 2173 HN VAL B 448 8.310 70.841 48.173 1.00 0.00 0.164 HD -ATOM 2174 CA VAL B 448 9.916 70.576 49.575 1.00 51.09 0.159 C -ATOM 2175 C VAL B 448 9.948 69.794 50.888 1.00 50.08 0.251 C -ATOM 2176 O VAL B 448 10.990 69.251 51.262 1.00 48.91 -0.271 OA -ATOM 2177 CB VAL B 448 9.751 72.074 49.888 1.00 51.50 0.029 C -ATOM 2178 CG1 VAL B 448 10.746 72.501 50.951 1.00 50.05 0.002 C -ATOM 2179 CG2 VAL B 448 9.951 72.885 48.613 1.00 49.00 0.002 C -ATOM 2180 N TYR B 449 8.823 69.728 51.591 1.00 49.33 -0.337 N -ATOM 2181 HN TYR B 449 7.975 70.174 51.242 1.00 0.00 0.164 HD -ATOM 2182 CA TYR B 449 8.805 69.016 52.864 1.00 50.76 0.164 C -ATOM 2183 C TYR B 449 9.240 67.560 52.751 1.00 50.84 0.251 C -ATOM 2184 O TYR B 449 10.174 67.135 53.430 1.00 49.36 -0.271 OA -ATOM 2185 CB TYR B 449 7.419 69.061 53.516 1.00 48.45 0.058 C -ATOM 2186 CG TYR B 449 7.443 68.536 54.938 1.00 46.80 -0.020 A -ATOM 2187 CD1 TYR B 449 7.856 69.350 55.993 1.00 43.28 -0.002 A -ATOM 2188 CD2 TYR B 449 7.117 67.207 55.221 1.00 44.43 -0.002 A -ATOM 2189 CE1 TYR B 449 7.948 68.857 57.294 1.00 46.67 0.024 A -ATOM 2190 CE2 TYR B 449 7.209 66.702 56.520 1.00 44.35 0.024 A -ATOM 2191 CZ TYR B 449 7.626 67.533 57.550 1.00 48.41 0.089 A -ATOM 2192 OH TYR B 449 7.740 67.039 58.831 1.00 47.72 -0.359 OA -ATOM 2193 HH TYR B 449 8.025 67.608 59.536 1.00 0.00 0.217 HD -ATOM 2194 N GLU B 450 8.559 66.796 51.899 1.00 52.40 -0.338 N -ATOM 2195 HN GLU B 450 7.801 67.207 51.354 1.00 0.00 0.164 HD -ATOM 2196 CA GLU B 450 8.876 65.380 51.730 1.00 50.03 0.160 C -ATOM 2197 C GLU B 450 10.320 65.148 51.315 1.00 48.46 0.251 C -ATOM 2198 O GLU B 450 10.973 64.232 51.812 1.00 51.56 -0.271 OA -ATOM 2199 CB GLU B 450 7.931 64.738 50.710 1.00 55.87 0.043 C -ATOM 2200 CG GLU B 450 8.166 63.250 50.515 1.00 57.71 0.100 C -ATOM 2201 CD GLU B 450 7.112 62.603 49.646 1.00 61.16 0.185 C -ATOM 2202 OE1 GLU B 450 6.783 63.175 48.584 1.00 64.81 -0.647 OA -ATOM 2203 OE2 GLU B 450 6.617 61.520 50.021 1.00 63.15 -0.647 OA -ATOM 2204 N LEU B 451 10.823 65.970 50.402 1.00 46.85 -0.338 N -ATOM 2205 HN LEU B 451 10.239 66.704 50.002 1.00 0.00 0.164 HD -ATOM 2206 CA LEU B 451 12.207 65.827 49.970 1.00 44.16 0.159 C -ATOM 2207 C LEU B 451 13.117 66.004 51.182 1.00 45.64 0.251 C -ATOM 2208 O LEU B 451 14.005 65.188 51.428 1.00 45.62 -0.271 OA -ATOM 2209 CB LEU B 451 12.546 66.870 48.905 1.00 43.01 0.032 C -ATOM 2210 CG LEU B 451 11.963 66.656 47.508 1.00 43.47 0.002 C -ATOM 2211 CD1 LEU B 451 12.209 67.888 46.656 1.00 44.92 0.000 C -ATOM 2212 CD2 LEU B 451 12.608 65.432 46.864 1.00 46.65 0.000 C -ATOM 2213 N LEU B 452 12.886 67.071 51.944 1.00 46.52 -0.338 N -ATOM 2214 HN LEU B 452 12.137 67.715 51.690 1.00 0.00 0.164 HD -ATOM 2215 CA LEU B 452 13.685 67.337 53.136 1.00 47.63 0.159 C -ATOM 2216 C LEU B 452 13.528 66.193 54.140 1.00 49.06 0.251 C -ATOM 2217 O LEU B 452 14.483 65.811 54.818 1.00 47.18 -0.271 OA -ATOM 2218 CB LEU B 452 13.256 68.659 53.784 1.00 47.13 0.032 C -ATOM 2219 CG LEU B 452 13.564 69.953 53.021 1.00 45.08 0.002 C -ATOM 2220 CD1 LEU B 452 13.007 71.139 53.788 1.00 43.06 0.000 C -ATOM 2221 CD2 LEU B 452 15.065 70.096 52.831 1.00 43.74 0.000 C -ATOM 2222 N GLU B 453 12.316 65.651 54.224 1.00 51.09 -0.338 N -ATOM 2223 HN GLU B 453 11.569 66.015 53.632 1.00 0.00 0.164 HD -ATOM 2224 CA GLU B 453 12.022 64.552 55.136 1.00 53.61 0.160 C -ATOM 2225 C GLU B 453 12.854 63.326 54.775 1.00 52.75 0.251 C -ATOM 2226 O GLU B 453 13.283 62.580 55.652 1.00 52.83 -0.271 OA -ATOM 2227 CB GLU B 453 10.530 64.210 55.077 1.00 58.18 0.043 C -ATOM 2228 CG GLU B 453 10.101 63.090 56.013 1.00 64.73 0.100 C -ATOM 2229 CD GLU B 453 8.587 62.945 56.098 1.00 69.01 0.185 C -ATOM 2230 OE1 GLU B 453 7.947 62.691 55.053 1.00 65.85 -0.647 OA -ATOM 2231 OE2 GLU B 453 8.041 63.089 57.215 1.00 69.82 -0.647 OA -ATOM 2232 N LYS B 454 13.082 63.126 53.481 1.00 52.62 -0.338 N -ATOM 2233 HN LYS B 454 12.693 63.778 52.800 1.00 0.00 0.164 HD -ATOM 2234 CA LYS B 454 13.875 61.996 53.012 1.00 51.51 0.159 C -ATOM 2235 C LYS B 454 15.343 62.393 52.814 1.00 50.97 0.251 C -ATOM 2236 O LYS B 454 16.053 61.842 51.968 1.00 50.09 -0.271 OA -ATOM 2237 CB LYS B 454 13.283 61.437 51.714 1.00 51.70 0.032 C -ATOM 2238 CG LYS B 454 11.899 60.816 51.898 1.00 51.40 0.004 C -ATOM 2239 CD LYS B 454 11.296 60.410 50.567 1.00 48.77 0.032 C -ATOM 2240 CE LYS B 454 9.824 60.065 50.706 1.00 49.44 0.206 C -ATOM 2241 NZ LYS B 454 9.592 58.918 51.617 1.00 46.72 -0.064 N -ATOM 2242 HZ1 LYS B 454 8.603 58.686 51.710 1.00 0.00 0.275 HD -ATOM 2243 HZ2 LYS B 454 10.018 59.082 52.529 1.00 0.00 0.275 HD -ATOM 2244 HZ3 LYS B 454 10.134 58.104 51.327 1.00 0.00 0.275 HD -ATOM 2245 N ASP B 455 15.778 63.362 53.612 1.00 49.06 -0.337 N -ATOM 2246 HN ASP B 455 15.116 63.786 54.263 1.00 0.00 0.164 HD -ATOM 2247 CA ASP B 455 17.151 63.852 53.607 1.00 45.55 0.170 C -ATOM 2248 C ASP B 455 17.678 64.595 52.391 1.00 45.48 0.252 C -ATOM 2249 O ASP B 455 18.889 64.640 52.186 1.00 45.98 -0.271 OA -ATOM 2250 CB ASP B 455 18.119 62.715 53.934 1.00 48.09 0.129 C -ATOM 2251 CG ASP B 455 17.925 62.173 55.334 1.00 54.91 0.188 C -ATOM 2252 OD1 ASP B 455 17.612 62.973 56.243 1.00 59.31 -0.647 OA -ATOM 2253 OD2 ASP B 455 18.097 60.951 55.532 1.00 57.71 -0.647 OA -ATOM 2254 N TYR B 456 16.805 65.175 51.576 1.00 43.02 -0.337 N -ATOM 2255 HN TYR B 456 15.802 65.093 51.743 1.00 0.00 0.164 HD -ATOM 2256 CA TYR B 456 17.310 65.931 50.437 1.00 44.87 0.164 C -ATOM 2257 C TYR B 456 17.773 67.294 50.950 1.00 42.99 0.251 C -ATOM 2258 O TYR B 456 17.097 67.913 51.774 1.00 41.44 -0.271 OA -ATOM 2259 CB TYR B 456 16.229 66.150 49.377 1.00 45.59 0.058 C -ATOM 2260 CG TYR B 456 16.747 66.913 48.175 1.00 47.10 -0.020 A -ATOM 2261 CD1 TYR B 456 17.454 66.262 47.163 1.00 46.32 -0.002 A -ATOM 2262 CD2 TYR B 456 16.578 68.295 48.074 1.00 46.82 -0.002 A -ATOM 2263 CE1 TYR B 456 17.980 66.965 46.082 1.00 48.04 0.024 A -ATOM 2264 CE2 TYR B 456 17.101 69.008 47.002 1.00 48.78 0.024 A -ATOM 2265 CZ TYR B 456 17.802 68.339 46.007 1.00 51.72 0.089 A -ATOM 2266 OH TYR B 456 18.334 69.044 44.941 1.00 50.92 -0.359 OA -ATOM 2267 HH TYR B 456 18.212 69.985 44.890 1.00 0.00 0.217 HD -ATOM 2268 N ARG B 457 18.922 67.756 50.470 1.00 44.74 -0.338 N -ATOM 2269 HN ARG B 457 19.447 67.189 49.805 1.00 0.00 0.164 HD -ATOM 2270 CA ARG B 457 19.452 69.059 50.873 1.00 48.44 0.159 C -ATOM 2271 C ARG B 457 20.146 69.700 49.677 1.00 49.91 0.251 C -ATOM 2272 O ARG B 457 20.821 69.013 48.911 1.00 48.57 -0.271 OA -ATOM 2273 CB ARG B 457 20.459 68.908 52.024 1.00 47.10 0.034 C -ATOM 2274 CG ARG B 457 19.874 68.392 53.340 1.00 47.75 0.027 C -ATOM 2275 CD ARG B 457 18.959 69.418 53.998 1.00 43.45 0.116 C -ATOM 2276 NE ARG B 457 18.473 68.964 55.300 1.00 43.61 -0.212 N -ATOM 2277 HE ARG B 457 18.851 69.420 56.130 1.00 0.00 0.178 HD -ATOM 2278 CZ ARG B 457 17.574 68.000 55.482 1.00 44.65 0.666 C -ATOM 2279 NH1 ARG B 457 17.042 67.371 54.441 1.00 42.47 -0.235 N -ATOM 2280 1HH1 ARG B 457 17.325 67.629 53.496 1.00 0.00 0.174 HD -ATOM 2281 2HH1 ARG B 457 16.353 66.632 54.581 1.00 0.00 0.174 HD -ATOM 2282 NH2 ARG B 457 17.206 67.664 56.712 1.00 39.59 -0.235 N -ATOM 2283 1HH2 ARG B 457 17.615 68.147 57.512 1.00 0.00 0.174 HD -ATOM 2284 2HH2 ARG B 457 16.517 66.925 56.852 1.00 0.00 0.174 HD -ATOM 2285 N MET B 458 19.984 71.012 49.515 1.00 52.55 -0.337 N -ATOM 2286 HN MET B 458 19.409 71.535 50.175 1.00 0.00 0.164 HD -ATOM 2287 CA MET B 458 20.621 71.709 48.402 1.00 52.62 0.160 C -ATOM 2288 C MET B 458 22.101 71.376 48.363 1.00 53.40 0.251 C -ATOM 2289 O MET B 458 22.749 71.239 49.403 1.00 51.42 -0.271 OA -ATOM 2290 CB MET B 458 20.447 73.222 48.521 1.00 54.31 0.043 C -ATOM 2291 CG MET B 458 19.024 73.706 48.310 1.00 57.78 0.060 C -ATOM 2292 SD MET B 458 18.940 75.500 48.150 1.00 56.57 -0.139 SA -ATOM 2293 CE MET B 458 18.845 76.000 49.890 1.00 52.75 0.069 C -ATOM 2294 N GLU B 459 22.629 71.249 47.152 1.00 55.65 -0.338 N -ATOM 2295 HN GLU B 459 22.031 71.390 46.338 1.00 0.00 0.164 HD -ATOM 2296 CA GLU B 459 24.031 70.916 46.945 1.00 60.44 0.160 C -ATOM 2297 C GLU B 459 24.965 72.116 47.117 1.00 59.59 0.251 C -ATOM 2298 O GLU B 459 24.542 73.270 47.029 1.00 59.19 -0.271 OA -ATOM 2299 CB GLU B 459 24.199 70.313 45.550 1.00 63.06 0.043 C -ATOM 2300 CG GLU B 459 23.673 71.202 44.443 1.00 68.77 0.100 C -ATOM 2301 CD GLU B 459 23.502 70.462 43.135 1.00 74.42 0.185 C -ATOM 2302 OE1 GLU B 459 24.476 69.824 42.680 1.00 74.07 -0.647 OA -ATOM 2303 OE2 GLU B 459 22.391 70.522 42.562 1.00 77.45 -0.647 OA -ATOM 2304 N ARG B 460 26.239 71.832 47.363 1.00 58.53 -0.338 N -ATOM 2305 HN ARG B 460 26.527 70.856 47.428 1.00 0.00 0.164 HD -ATOM 2306 CA ARG B 460 27.236 72.879 47.543 1.00 60.76 0.160 C -ATOM 2307 C ARG B 460 27.376 73.732 46.284 1.00 61.64 0.254 C -ATOM 2308 O ARG B 460 27.797 73.243 45.234 1.00 60.26 -0.270 OA -ATOM 2309 CB ARG B 460 28.587 72.257 47.900 1.00 61.01 0.034 C -ATOM 2310 CG ARG B 460 29.688 73.270 48.165 1.00 66.21 0.027 C -ATOM 2311 CD ARG B 460 30.880 72.626 48.864 1.00 67.22 0.116 C -ATOM 2312 NE ARG B 460 31.666 71.778 47.975 1.00 70.59 -0.212 N -ATOM 2313 HE ARG B 460 31.615 70.768 48.109 1.00 0.00 0.178 HD -ATOM 2314 CZ ARG B 460 32.444 72.239 47.002 1.00 70.04 0.666 C -ATOM 2315 NH1 ARG B 460 32.544 73.543 46.791 1.00 71.64 -0.235 N -ATOM 2316 1HH1 ARG B 460 33.141 73.897 46.044 1.00 0.00 0.174 HD -ATOM 2317 2HH1 ARG B 460 32.021 74.193 47.378 1.00 0.00 0.174 HD -ATOM 2318 NH2 ARG B 460 33.123 71.395 46.239 1.00 73.02 -0.235 N -ATOM 2319 1HH2 ARG B 460 33.720 71.749 45.492 1.00 0.00 0.174 HD -ATOM 2320 2HH2 ARG B 460 33.046 70.391 46.401 1.00 0.00 0.174 HD -ATOM 2321 N PRO B 461 27.015 75.023 46.373 1.00 62.36 -0.312 N -ATOM 2322 CA PRO B 461 27.112 75.930 45.226 1.00 62.62 0.163 C -ATOM 2323 C PRO B 461 28.536 75.995 44.683 1.00 64.00 0.251 C -ATOM 2324 O PRO B 461 29.503 75.825 45.425 1.00 61.66 -0.271 OA -ATOM 2325 CB PRO B 461 26.658 77.267 45.804 1.00 62.56 0.034 C -ATOM 2326 CG PRO B 461 25.681 76.858 46.859 1.00 60.45 0.027 C -ATOM 2327 CD PRO B 461 26.394 75.705 47.523 1.00 61.10 0.105 C -ATOM 2328 N GLU B 462 28.656 76.240 43.384 1.00 66.71 -0.338 N -ATOM 2329 HN GLU B 462 27.814 76.369 42.823 1.00 0.00 0.164 HD -ATOM 2330 CA GLU B 462 29.959 76.329 42.740 1.00 70.91 0.160 C -ATOM 2331 C GLU B 462 30.786 77.441 43.382 1.00 68.63 0.251 C -ATOM 2332 O GLU B 462 30.293 78.548 43.600 1.00 67.85 -0.271 OA -ATOM 2333 CB GLU B 462 29.781 76.606 41.243 1.00 73.76 0.043 C -ATOM 2334 CG GLU B 462 31.054 76.487 40.418 1.00 83.52 0.100 C -ATOM 2335 CD GLU B 462 31.594 75.065 40.362 1.00 88.99 0.185 C -ATOM 2336 OE1 GLU B 462 30.947 74.149 40.917 1.00 90.90 -0.647 OA -ATOM 2337 OE2 GLU B 462 32.669 74.861 39.757 1.00 91.99 -0.647 OA -ATOM 2338 N GLY B 463 32.039 77.133 43.702 1.00 68.97 -0.336 N -ATOM 2339 HN GLY B 463 32.388 76.192 43.521 1.00 0.00 0.164 HD -ATOM 2340 CA GLY B 463 32.917 78.120 44.307 1.00 68.10 0.189 C -ATOM 2341 C GLY B 463 32.741 78.341 45.799 1.00 67.27 0.253 C -ATOM 2342 O GLY B 463 33.477 79.124 46.401 1.00 67.64 -0.270 OA -ATOM 2343 N CYS B 464 31.771 77.663 46.403 1.00 67.65 -0.337 N -ATOM 2344 HN CYS B 464 31.185 77.032 45.856 1.00 0.00 0.164 HD -ATOM 2345 CA CYS B 464 31.529 77.806 47.835 1.00 64.80 0.171 C -ATOM 2346 C CYS B 464 32.488 76.925 48.624 1.00 63.63 0.255 C -ATOM 2347 O CYS B 464 32.559 75.719 48.400 1.00 65.40 -0.270 OA -ATOM 2348 CB CYS B 464 30.089 77.422 48.174 1.00 64.16 0.100 C -ATOM 2349 SG CYS B 464 29.715 77.472 49.941 1.00 62.67 -0.080 SA -ATOM 2350 N PRO B 465 33.243 77.517 49.560 1.00 63.38 -0.312 N -ATOM 2351 CA PRO B 465 34.192 76.740 50.362 1.00 64.99 0.163 C -ATOM 2352 C PRO B 465 33.514 75.687 51.240 1.00 67.30 0.251 C -ATOM 2353 O PRO B 465 32.495 75.957 51.877 1.00 67.63 -0.271 OA -ATOM 2354 CB PRO B 465 34.918 77.813 51.172 1.00 63.51 0.034 C -ATOM 2355 CG PRO B 465 33.892 78.889 51.305 1.00 64.46 0.027 C -ATOM 2356 CD PRO B 465 33.277 78.941 49.935 1.00 61.91 0.105 C -ATOM 2357 N GLU B 466 34.094 74.489 51.262 1.00 67.98 -0.338 N -ATOM 2358 HN GLU B 466 34.942 74.346 50.714 1.00 0.00 0.164 HD -ATOM 2359 CA GLU B 466 33.565 73.370 52.039 1.00 69.95 0.160 C -ATOM 2360 C GLU B 466 33.181 73.771 53.458 1.00 68.32 0.251 C -ATOM 2361 O GLU B 466 32.091 73.448 53.933 1.00 67.99 -0.271 OA -ATOM 2362 CB GLU B 466 34.599 72.247 52.115 1.00 74.09 0.043 C -ATOM 2363 CG GLU B 466 35.258 71.899 50.795 1.00 80.47 0.100 C -ATOM 2364 CD GLU B 466 36.253 70.760 50.933 1.00 86.17 0.185 C -ATOM 2365 OE1 GLU B 466 37.011 70.750 51.927 1.00 88.80 -0.647 OA -ATOM 2366 OE2 GLU B 466 36.284 69.882 50.045 1.00 87.25 -0.647 OA -ATOM 2367 N LYS B 467 34.092 74.468 54.128 1.00 66.60 -0.338 N -ATOM 2368 HN LYS B 467 34.971 74.700 53.665 1.00 0.00 0.164 HD -ATOM 2369 CA LYS B 467 33.882 74.914 55.500 1.00 64.62 0.159 C -ATOM 2370 C LYS B 467 32.552 75.654 55.663 1.00 59.46 0.251 C -ATOM 2371 O LYS B 467 31.893 75.547 56.696 1.00 55.68 -0.271 OA -ATOM 2372 CB LYS B 467 35.042 75.819 55.929 1.00 69.56 0.032 C -ATOM 2373 CG LYS B 467 36.040 75.172 56.881 1.00 73.43 0.004 C -ATOM 2374 CD LYS B 467 37.150 76.141 57.263 1.00 78.43 0.032 C -ATOM 2375 CE LYS B 467 37.153 76.421 58.760 1.00 79.51 0.206 C -ATOM 2376 NZ LYS B 467 38.031 77.576 59.120 1.00 82.50 -0.064 N -ATOM 2377 HZ1 LYS B 467 38.033 77.764 60.123 1.00 0.00 0.275 HD -ATOM 2378 HZ2 LYS B 467 37.778 78.410 58.590 1.00 0.00 0.275 HD -ATOM 2379 HZ3 LYS B 467 38.979 77.441 58.769 1.00 0.00 0.275 HD -ATOM 2380 N VAL B 468 32.157 76.401 54.638 1.00 56.21 -0.338 N -ATOM 2381 HN VAL B 468 32.738 76.452 53.801 1.00 0.00 0.164 HD -ATOM 2382 CA VAL B 468 30.906 77.149 54.689 1.00 51.50 0.159 C -ATOM 2383 C VAL B 468 29.708 76.243 54.406 1.00 50.52 0.251 C -ATOM 2384 O VAL B 468 28.657 76.383 55.037 1.00 46.87 -0.271 OA -ATOM 2385 CB VAL B 468 30.917 78.312 53.681 1.00 49.90 0.029 C -ATOM 2386 CG1 VAL B 468 29.613 79.086 53.759 1.00 48.66 0.002 C -ATOM 2387 CG2 VAL B 468 32.095 79.229 53.972 1.00 49.70 0.002 C -ATOM 2388 N TYR B 469 29.871 75.313 53.467 1.00 48.05 -0.337 N -ATOM 2389 HN TYR B 469 30.764 75.248 52.978 1.00 0.00 0.164 HD -ATOM 2390 CA TYR B 469 28.797 74.383 53.123 1.00 50.90 0.164 C -ATOM 2391 C TYR B 469 28.498 73.492 54.327 1.00 51.34 0.251 C -ATOM 2392 O TYR B 469 27.338 73.208 54.630 1.00 48.97 -0.271 OA -ATOM 2393 CB TYR B 469 29.194 73.514 51.926 1.00 51.04 0.058 C -ATOM 2394 CG TYR B 469 28.100 72.572 51.469 1.00 51.87 -0.020 A -ATOM 2395 CD1 TYR B 469 26.877 73.064 51.012 1.00 51.30 -0.002 A -ATOM 2396 CD2 TYR B 469 28.282 71.190 51.503 1.00 53.00 -0.002 A -ATOM 2397 CE1 TYR B 469 25.859 72.203 50.600 1.00 51.40 0.024 A -ATOM 2398 CE2 TYR B 469 27.269 70.317 51.094 1.00 51.54 0.024 A -ATOM 2399 CZ TYR B 469 26.062 70.831 50.644 1.00 51.96 0.089 A -ATOM 2400 OH TYR B 469 25.059 69.978 50.243 1.00 50.44 -0.359 OA -ATOM 2401 HH TYR B 469 25.198 69.039 50.273 1.00 0.00 0.217 HD -ATOM 2402 N GLU B 470 29.554 73.058 55.009 1.00 52.64 -0.338 N -ATOM 2403 HN GLU B 470 30.488 73.319 54.692 1.00 0.00 0.164 HD -ATOM 2404 CA GLU B 470 29.419 72.222 56.194 1.00 55.84 0.160 C -ATOM 2405 C GLU B 470 28.551 72.940 57.220 1.00 55.96 0.251 C -ATOM 2406 O GLU B 470 27.690 72.337 57.855 1.00 57.50 -0.271 OA -ATOM 2407 CB GLU B 470 30.792 71.950 56.806 1.00 60.62 0.043 C -ATOM 2408 CG GLU B 470 31.671 71.009 56.005 1.00 68.53 0.100 C -ATOM 2409 CD GLU B 470 33.121 71.048 56.458 1.00 74.86 0.185 C -ATOM 2410 OE1 GLU B 470 33.360 71.125 57.683 1.00 78.48 -0.647 OA -ATOM 2411 OE2 GLU B 470 34.020 70.992 55.589 1.00 77.84 -0.647 OA -ATOM 2412 N LEU B 471 28.794 74.235 57.379 1.00 55.69 -0.338 N -ATOM 2413 HN LEU B 471 29.528 74.671 56.821 1.00 0.00 0.164 HD -ATOM 2414 CA LEU B 471 28.047 75.055 58.324 1.00 53.89 0.159 C -ATOM 2415 C LEU B 471 26.609 75.155 57.829 1.00 50.22 0.251 C -ATOM 2416 O LEU B 471 25.658 75.213 58.610 1.00 47.81 -0.271 OA -ATOM 2417 CB LEU B 471 28.672 76.449 58.397 1.00 56.51 0.032 C -ATOM 2418 CG LEU B 471 28.331 77.336 59.591 1.00 56.96 0.002 C -ATOM 2419 CD1 LEU B 471 28.864 76.698 60.867 1.00 60.07 0.000 C -ATOM 2420 CD2 LEU B 471 28.949 78.708 59.388 1.00 58.28 0.000 C -ATOM 2421 N MET B 472 26.472 75.169 56.511 1.00 49.58 -0.337 N -ATOM 2422 HN MET B 472 27.310 75.122 55.932 1.00 0.00 0.164 HD -ATOM 2423 CA MET B 472 25.177 75.249 55.856 1.00 48.54 0.160 C -ATOM 2424 C MET B 472 24.386 73.976 56.171 1.00 48.08 0.251 C -ATOM 2425 O MET B 472 23.217 74.034 56.551 1.00 49.20 -0.271 OA -ATOM 2426 CB MET B 472 25.386 75.374 54.343 1.00 52.40 0.043 C -ATOM 2427 CG MET B 472 24.412 76.284 53.626 1.00 54.97 0.060 C -ATOM 2428 SD MET B 472 24.735 76.325 51.855 1.00 55.91 -0.139 SA -ATOM 2429 CE MET B 472 26.023 77.531 51.761 1.00 52.49 0.069 C -ATOM 2430 N ARG B 473 25.038 72.827 56.019 1.00 45.44 -0.338 N -ATOM 2431 HN ARG B 473 26.011 72.844 55.712 1.00 0.00 0.164 HD -ATOM 2432 CA ARG B 473 24.397 71.544 56.280 1.00 47.10 0.159 C -ATOM 2433 C ARG B 473 24.023 71.404 57.752 1.00 47.76 0.251 C -ATOM 2434 O ARG B 473 23.009 70.784 58.088 1.00 45.69 -0.271 OA -ATOM 2435 CB ARG B 473 25.324 70.393 55.871 1.00 48.79 0.034 C -ATOM 2436 CG ARG B 473 25.638 70.334 54.381 1.00 49.69 0.027 C -ATOM 2437 CD ARG B 473 24.361 70.198 53.562 1.00 58.18 0.116 C -ATOM 2438 NE ARG B 473 23.632 68.972 53.880 1.00 61.09 -0.212 N -ATOM 2439 HE ARG B 473 22.758 69.059 54.399 1.00 0.00 0.178 HD -ATOM 2440 CZ ARG B 473 24.031 67.750 53.539 1.00 62.66 0.666 C -ATOM 2441 NH1 ARG B 473 25.158 67.580 52.858 1.00 61.92 -0.235 N -ATOM 2442 1HH1 ARG B 473 25.713 68.392 52.588 1.00 0.00 0.174 HD -ATOM 2443 2HH1 ARG B 473 25.464 66.643 52.596 1.00 0.00 0.174 HD -ATOM 2444 NH2 ARG B 473 23.309 66.694 53.890 1.00 61.82 -0.235 N -ATOM 2445 1HH2 ARG B 473 22.443 66.825 54.413 1.00 0.00 0.174 HD -ATOM 2446 2HH2 ARG B 473 23.615 65.757 53.628 1.00 0.00 0.174 HD -ATOM 2447 N ALA B 474 24.843 71.983 58.626 1.00 43.97 -0.338 N -ATOM 2448 HN ALA B 474 25.662 72.485 58.284 1.00 0.00 0.164 HD -ATOM 2449 CA ALA B 474 24.597 71.917 60.062 1.00 43.91 0.159 C -ATOM 2450 C ALA B 474 23.336 72.688 60.422 1.00 42.71 0.251 C -ATOM 2451 O ALA B 474 22.599 72.302 61.330 1.00 44.78 -0.271 OA -ATOM 2452 CB ALA B 474 25.790 72.476 60.824 1.00 41.55 0.034 C -ATOM 2453 N CYS B 475 23.096 73.782 59.704 1.00 43.40 -0.337 N -ATOM 2454 HN CYS B 475 23.756 74.049 58.974 1.00 0.00 0.164 HD -ATOM 2455 CA CYS B 475 21.916 74.613 59.929 1.00 40.35 0.171 C -ATOM 2456 C CYS B 475 20.679 73.882 59.440 1.00 42.22 0.252 C -ATOM 2457 O CYS B 475 19.559 74.203 59.840 1.00 41.69 -0.271 OA -ATOM 2458 CB CYS B 475 22.037 75.935 59.165 1.00 40.68 0.100 C -ATOM 2459 SG CYS B 475 23.302 77.068 59.791 1.00 44.56 -0.080 SA -ATOM 2460 N TRP B 476 20.889 72.895 58.572 1.00 41.78 -0.337 N -ATOM 2461 HN TRP B 476 21.844 72.661 58.302 1.00 0.00 0.164 HD -ATOM 2462 CA TRP B 476 19.784 72.145 58.003 1.00 46.21 0.164 C -ATOM 2463 C TRP B 476 19.530 70.778 58.621 1.00 47.89 0.251 C -ATOM 2464 O TRP B 476 18.956 69.905 57.973 1.00 47.70 -0.271 OA -ATOM 2465 CB TRP B 476 19.976 71.996 56.490 1.00 45.04 0.060 C -ATOM 2466 CG TRP B 476 19.950 73.305 55.743 1.00 48.16 -0.001 A -ATOM 2467 CD1 TRP B 476 19.223 74.420 56.062 1.00 45.92 0.068 A -ATOM 2468 CD2 TRP B 476 20.653 73.619 54.535 1.00 48.09 0.013 A -ATOM 2469 CE2 TRP B 476 20.304 74.941 54.180 1.00 45.18 0.056 A -ATOM 2470 CE3 TRP B 476 21.545 72.910 53.717 1.00 51.29 0.001 A -ATOM 2471 NE1 TRP B 476 19.432 75.405 55.129 1.00 43.64 -0.352 N -ATOM 2472 HE1 TRP B 476 19.007 76.332 55.141 1.00 0.00 0.166 HD -ATOM 2473 CZ2 TRP B 476 20.815 75.573 53.041 1.00 47.44 0.017 A -ATOM 2474 CZ3 TRP B 476 22.056 73.540 52.582 1.00 52.81 0.000 A -ATOM 2475 CH2 TRP B 476 21.687 74.859 52.256 1.00 52.08 0.002 A -ATOM 2476 N GLN B 477 19.953 70.586 59.867 1.00 47.92 -0.338 N -ATOM 2477 HN GLN B 477 20.444 71.335 60.355 1.00 0.00 0.164 HD -ATOM 2478 CA GLN B 477 19.720 69.314 60.541 1.00 47.97 0.160 C -ATOM 2479 C GLN B 477 18.220 69.201 60.774 1.00 48.21 0.251 C -ATOM 2480 O GLN B 477 17.566 70.180 61.134 1.00 50.67 -0.271 OA -ATOM 2481 CB GLN B 477 20.466 69.256 61.877 1.00 46.98 0.042 C -ATOM 2482 CG GLN B 477 21.973 69.243 61.733 1.00 54.60 0.090 C -ATOM 2483 CD GLN B 477 22.465 68.040 60.949 1.00 59.08 0.227 C -ATOM 2484 NE2 GLN B 477 23.030 68.287 59.771 1.00 62.09 -0.369 N -ATOM 2485 1HE2 GLN B 477 23.142 69.231 59.402 1.00 0.00 0.159 HD -ATOM 2486 2HE2 GLN B 477 23.361 67.479 59.244 1.00 0.00 0.159 HD -ATOM 2487 OE1 GLN B 477 22.330 66.902 61.394 1.00 60.66 -0.273 OA -ATOM 2488 N TRP B 478 17.673 68.008 60.566 1.00 48.07 -0.337 N -ATOM 2489 HN TRP B 478 18.266 67.227 60.284 1.00 0.00 0.164 HD -ATOM 2490 CA TRP B 478 16.241 67.795 60.734 1.00 46.26 0.164 C -ATOM 2491 C TRP B 478 15.714 68.171 62.119 1.00 44.14 0.251 C -ATOM 2492 O TRP B 478 14.676 68.826 62.239 1.00 43.06 -0.271 OA -ATOM 2493 CB TRP B 478 15.884 66.337 60.417 1.00 48.42 0.060 C -ATOM 2494 CG TRP B 478 14.408 66.104 60.401 1.00 48.46 -0.001 A -ATOM 2495 CD1 TRP B 478 13.647 65.593 61.410 1.00 49.20 0.068 A -ATOM 2496 CD2 TRP B 478 13.500 66.462 59.354 1.00 48.55 0.013 A -ATOM 2497 CE2 TRP B 478 12.200 66.143 59.801 1.00 50.11 0.056 A -ATOM 2498 CE3 TRP B 478 13.659 67.026 58.081 1.00 51.03 0.001 A -ATOM 2499 NE1 TRP B 478 12.318 65.614 61.059 1.00 52.53 -0.352 N -ATOM 2500 HE1 TRP B 478 11.546 65.289 61.641 1.00 0.00 0.166 HD -ATOM 2501 CZ2 TRP B 478 11.061 66.369 59.021 1.00 50.82 0.017 A -ATOM 2502 CZ3 TRP B 478 12.523 67.253 57.302 1.00 50.16 0.000 A -ATOM 2503 CH2 TRP B 478 11.243 66.923 57.777 1.00 51.21 0.002 A -ATOM 2504 N ASN B 479 16.423 67.755 63.161 1.00 45.09 -0.337 N -ATOM 2505 HN ASN B 479 17.271 67.210 63.003 1.00 0.00 0.164 HD -ATOM 2506 CA ASN B 479 16.015 68.061 64.528 1.00 45.92 0.169 C -ATOM 2507 C ASN B 479 16.596 69.406 64.956 1.00 45.78 0.255 C -ATOM 2508 O ASN B 479 17.815 69.583 64.998 1.00 47.81 -0.270 OA -ATOM 2509 CB ASN B 479 16.483 66.956 65.481 1.00 50.53 0.119 C -ATOM 2510 CG ASN B 479 16.066 67.210 66.924 1.00 56.71 0.230 C -ATOM 2511 ND2 ASN B 479 16.538 66.363 67.835 1.00 55.57 -0.369 N -ATOM 2512 1HD2 ASN B 479 17.149 65.583 67.594 1.00 0.00 0.159 HD -ATOM 2513 2HD2 ASN B 479 16.259 66.533 68.801 1.00 0.00 0.159 HD -ATOM 2514 OD1 ASN B 479 15.327 68.153 67.215 1.00 58.73 -0.273 OA -ATOM 2515 N PRO B 480 15.725 70.371 65.290 1.00 45.28 -0.312 N -ATOM 2516 CA PRO B 480 16.148 71.709 65.714 1.00 45.56 0.163 C -ATOM 2517 C PRO B 480 17.229 71.763 66.790 1.00 44.86 0.251 C -ATOM 2518 O PRO B 480 18.109 72.621 66.739 1.00 47.06 -0.271 OA -ATOM 2519 CB PRO B 480 14.839 72.371 66.150 1.00 47.78 0.034 C -ATOM 2520 CG PRO B 480 13.946 71.216 66.489 1.00 50.73 0.027 C -ATOM 2521 CD PRO B 480 14.264 70.221 65.414 1.00 45.37 0.105 C -ATOM 2522 N SER B 481 17.181 70.846 67.750 1.00 46.11 -0.336 N -ATOM 2523 HN SER B 481 16.441 70.144 67.743 1.00 0.00 0.164 HD -ATOM 2524 CA SER B 481 18.178 70.836 68.814 1.00 47.31 0.189 C -ATOM 2525 C SER B 481 19.544 70.411 68.284 1.00 48.02 0.254 C -ATOM 2526 O SER B 481 20.569 70.700 68.898 1.00 48.97 -0.270 OA -ATOM 2527 CB SER B 481 17.745 69.901 69.955 1.00 51.11 0.169 C -ATOM 2528 OG SER B 481 17.778 68.539 69.562 1.00 50.21 -0.380 OA -ATOM 2529 HG SER B 481 17.510 67.961 70.267 1.00 0.00 0.211 HD -ATOM 2530 N ASP B 482 19.553 69.728 67.141 1.00 49.16 -0.337 N -ATOM 2531 HN ASP B 482 18.666 69.518 66.684 1.00 0.00 0.164 HD -ATOM 2532 CA ASP B 482 20.795 69.269 66.520 1.00 50.75 0.170 C -ATOM 2533 C ASP B 482 21.500 70.423 65.814 1.00 51.02 0.251 C -ATOM 2534 O ASP B 482 22.668 70.318 65.447 1.00 52.47 -0.271 OA -ATOM 2535 CB ASP B 482 20.509 68.168 65.494 1.00 58.07 0.129 C -ATOM 2536 CG ASP B 482 20.055 66.872 66.133 1.00 64.28 0.188 C -ATOM 2537 OD1 ASP B 482 19.175 66.917 67.018 1.00 68.08 -0.647 OA -ATOM 2538 OD2 ASP B 482 20.573 65.804 65.740 1.00 66.07 -0.647 OA -ATOM 2539 N ARG B 483 20.784 71.523 65.622 1.00 48.51 -0.338 N -ATOM 2540 HN ARG B 483 19.818 71.558 65.948 1.00 0.00 0.164 HD -ATOM 2541 CA ARG B 483 21.357 72.680 64.954 1.00 49.07 0.160 C -ATOM 2542 C ARG B 483 22.162 73.514 65.941 1.00 50.00 0.254 C -ATOM 2543 O ARG B 483 21.809 73.618 67.117 1.00 48.70 -0.270 OA -ATOM 2544 CB ARG B 483 20.247 73.534 64.334 1.00 46.81 0.034 C -ATOM 2545 CG ARG B 483 19.358 72.773 63.360 1.00 44.59 0.027 C -ATOM 2546 CD ARG B 483 18.123 73.574 62.993 1.00 44.85 0.116 C -ATOM 2547 NE ARG B 483 17.101 72.722 62.395 1.00 38.52 -0.212 N -ATOM 2548 HE ARG B 483 17.403 71.856 61.949 1.00 0.00 0.178 HD -ATOM 2549 CZ ARG B 483 15.802 73.001 62.394 1.00 42.59 0.666 C -ATOM 2550 NH1 ARG B 483 15.356 74.117 62.957 1.00 34.53 -0.235 N -ATOM 2551 1HH1 ARG B 483 14.359 74.331 62.956 1.00 0.00 0.174 HD -ATOM 2552 2HH1 ARG B 483 16.017 74.772 63.374 1.00 0.00 0.174 HD -ATOM 2553 NH2 ARG B 483 14.941 72.148 61.851 1.00 48.78 -0.235 N -ATOM 2554 1HH2 ARG B 483 13.944 72.362 61.850 1.00 0.00 0.174 HD -ATOM 2555 2HH2 ARG B 483 15.284 71.290 61.418 1.00 0.00 0.174 HD -ATOM 2556 N PRO B 484 23.265 74.115 65.471 1.00 50.79 -0.312 N -ATOM 2557 CA PRO B 484 24.118 74.946 66.325 1.00 48.53 0.163 C -ATOM 2558 C PRO B 484 23.469 76.300 66.568 1.00 47.93 0.251 C -ATOM 2559 O PRO B 484 22.572 76.703 65.825 1.00 46.83 -0.271 OA -ATOM 2560 CB PRO B 484 25.395 75.069 65.509 1.00 48.66 0.034 C -ATOM 2561 CG PRO B 484 24.861 75.115 64.099 1.00 52.42 0.027 C -ATOM 2562 CD PRO B 484 23.827 74.007 64.112 1.00 47.94 0.105 C -ATOM 2563 N SER B 485 23.923 76.993 67.610 1.00 46.41 -0.336 N -ATOM 2564 HN SER B 485 24.656 76.587 68.192 1.00 0.00 0.164 HD -ATOM 2565 CA SER B 485 23.405 78.313 67.944 1.00 43.67 0.189 C -ATOM 2566 C SER B 485 24.118 79.347 67.091 1.00 43.92 0.254 C -ATOM 2567 O SER B 485 25.133 79.047 66.449 1.00 44.03 -0.270 OA -ATOM 2568 CB SER B 485 23.662 78.629 69.416 1.00 48.41 0.169 C -ATOM 2569 OG SER B 485 25.054 78.615 69.690 1.00 49.69 -0.380 OA -ATOM 2570 HG SER B 485 25.214 78.812 70.606 1.00 0.00 0.211 HD -ATOM 2571 N PHE B 486 23.589 80.565 67.090 1.00 41.64 -0.337 N -ATOM 2572 HN PHE B 486 22.746 80.745 67.636 1.00 0.00 0.164 HD -ATOM 2573 CA PHE B 486 24.186 81.646 66.327 1.00 42.65 0.164 C -ATOM 2574 C PHE B 486 25.507 82.076 66.951 1.00 48.66 0.251 C -ATOM 2575 O PHE B 486 26.369 82.640 66.274 1.00 48.28 -0.271 OA -ATOM 2576 CB PHE B 486 23.220 82.825 66.241 1.00 43.12 0.058 C -ATOM 2577 CG PHE B 486 22.192 82.675 65.154 1.00 41.40 -0.020 A -ATOM 2578 CD1 PHE B 486 22.579 82.641 63.818 1.00 40.43 -0.004 A -ATOM 2579 CD2 PHE B 486 20.848 82.563 65.459 1.00 37.96 -0.004 A -ATOM 2580 CE1 PHE B 486 21.638 82.498 62.801 1.00 42.33 -0.000 A -ATOM 2581 CE2 PHE B 486 19.894 82.418 64.450 1.00 43.67 -0.000 A -ATOM 2582 CZ PHE B 486 20.288 82.387 63.119 1.00 44.38 -0.000 A -ATOM 2583 N ALA B 487 25.672 81.806 68.244 1.00 50.12 -0.338 N -ATOM 2584 HN ALA B 487 24.923 81.353 68.768 1.00 0.00 0.164 HD -ATOM 2585 CA ALA B 487 26.918 82.155 68.912 1.00 50.58 0.159 C -ATOM 2586 C ALA B 487 28.005 81.246 68.345 1.00 49.15 0.251 C -ATOM 2587 O ALA B 487 29.108 81.696 68.052 1.00 49.92 -0.271 OA -ATOM 2588 CB ALA B 487 26.790 81.956 70.414 1.00 51.47 0.034 C -ATOM 2589 N GLU B 488 27.679 79.966 68.183 1.00 49.57 -0.338 N -ATOM 2590 HN GLU B 488 26.745 79.654 68.448 1.00 0.00 0.164 HD -ATOM 2591 CA GLU B 488 28.625 78.997 67.636 1.00 52.59 0.160 C -ATOM 2592 C GLU B 488 28.897 79.274 66.160 1.00 53.67 0.251 C -ATOM 2593 O GLU B 488 30.012 79.074 65.670 1.00 55.59 -0.271 OA -ATOM 2594 CB GLU B 488 28.078 77.575 67.793 1.00 55.50 0.043 C -ATOM 2595 CG GLU B 488 28.010 77.090 69.231 1.00 61.36 0.100 C -ATOM 2596 CD GLU B 488 27.361 75.721 69.354 1.00 65.99 0.185 C -ATOM 2597 OE1 GLU B 488 26.164 75.597 69.018 1.00 63.63 -0.647 OA -ATOM 2598 OE2 GLU B 488 28.048 74.769 69.786 1.00 71.01 -0.647 OA -ATOM 2599 N ILE B 489 27.868 79.733 65.455 1.00 50.98 -0.338 N -ATOM 2600 HN ILE B 489 26.971 79.874 65.920 1.00 0.00 0.164 HD -ATOM 2601 CA ILE B 489 27.988 80.039 64.037 1.00 49.02 0.159 C -ATOM 2602 C ILE B 489 28.901 81.245 63.822 1.00 48.92 0.251 C -ATOM 2603 O ILE B 489 29.761 81.234 62.941 1.00 45.77 -0.271 OA -ATOM 2604 CB ILE B 489 26.596 80.329 63.416 1.00 45.04 0.029 C -ATOM 2605 CG1 ILE B 489 25.764 79.040 63.387 1.00 44.78 0.002 C -ATOM 2606 CG2 ILE B 489 26.757 80.912 62.021 1.00 46.26 0.002 C -ATOM 2607 CD1 ILE B 489 24.347 79.211 62.872 1.00 40.67 0.000 C -ATOM 2608 N HIS B 490 28.704 82.284 64.629 1.00 51.34 -0.337 N -ATOM 2609 HN HIS B 490 27.972 82.232 65.337 1.00 0.00 0.164 HD -ATOM 2610 CA HIS B 490 29.509 83.497 64.526 1.00 52.32 0.165 C -ATOM 2611 C HIS B 490 30.969 83.171 64.808 1.00 53.57 0.251 C -ATOM 2612 O HIS B 490 31.872 83.654 64.122 1.00 45.70 -0.271 OA -ATOM 2613 CB HIS B 490 29.020 84.551 65.521 1.00 55.30 0.077 C -ATOM 2614 CG HIS B 490 29.803 85.825 65.475 1.00 59.98 0.054 A -ATOM 2615 CD2 HIS B 490 30.614 86.408 66.390 1.00 61.28 0.086 A -ATOM 2616 ND1 HIS B 490 29.823 86.647 64.368 1.00 60.67 -0.340 N -ATOM 2617 HD1 HIS B 490 29.308 86.483 63.503 1.00 0.00 0.167 HD -ATOM 2618 CE1 HIS B 490 30.612 87.680 64.602 1.00 60.41 0.151 A -ATOM 2619 NE2 HIS B 490 31.105 87.559 65.822 1.00 62.50 -0.336 N -ATOM 2620 HE2 HIS B 490 31.746 88.214 66.270 1.00 0.00 0.168 HD -ATOM 2621 N GLN B 491 31.185 82.348 65.828 1.00 56.40 -0.338 N -ATOM 2622 HN GLN B 491 30.386 81.997 66.357 1.00 0.00 0.164 HD -ATOM 2623 CA GLN B 491 32.522 81.932 66.215 1.00 59.70 0.160 C -ATOM 2624 C GLN B 491 33.201 81.256 65.031 1.00 61.42 0.251 C -ATOM 2625 O GLN B 491 34.383 81.474 64.775 1.00 59.41 -0.271 OA -ATOM 2626 CB GLN B 491 32.446 80.957 67.392 1.00 63.30 0.042 C -ATOM 2627 CG GLN B 491 33.799 80.495 67.899 1.00 69.42 0.090 C -ATOM 2628 CD GLN B 491 34.640 81.643 68.417 1.00 73.97 0.227 C -ATOM 2629 NE2 GLN B 491 35.790 81.868 67.788 1.00 74.92 -0.369 N -ATOM 2630 1HE2 GLN B 491 36.356 82.641 68.137 1.00 0.00 0.159 HD -ATOM 2631 2HE2 GLN B 491 36.105 81.303 66.999 1.00 0.00 0.159 HD -ATOM 2632 OE1 GLN B 491 34.259 82.325 69.370 1.00 76.23 -0.273 OA -ATOM 2633 N ALA B 492 32.439 80.441 64.306 1.00 62.82 -0.338 N -ATOM 2634 HN ALA B 492 31.462 80.313 64.568 1.00 0.00 0.164 HD -ATOM 2635 CA ALA B 492 32.962 79.725 63.147 1.00 62.98 0.159 C -ATOM 2636 C ALA B 492 33.365 80.680 62.030 1.00 63.71 0.251 C -ATOM 2637 O ALA B 492 34.462 80.575 61.484 1.00 64.68 -0.271 OA -ATOM 2638 CB ALA B 492 31.927 78.733 62.635 1.00 64.24 0.034 C -ATOM 2639 N PHE B 493 32.473 81.603 61.685 1.00 63.23 -0.337 N -ATOM 2640 HN PHE B 493 31.572 81.633 62.162 1.00 0.00 0.164 HD -ATOM 2641 CA PHE B 493 32.762 82.572 60.636 1.00 66.54 0.164 C -ATOM 2642 C PHE B 493 33.888 83.513 61.035 1.00 68.04 0.251 C -ATOM 2643 O PHE B 493 34.659 83.960 60.186 1.00 68.34 -0.271 OA -ATOM 2644 CB PHE B 493 31.516 83.391 60.293 1.00 65.27 0.058 C -ATOM 2645 CG PHE B 493 30.646 82.756 59.254 1.00 68.07 -0.020 A -ATOM 2646 CD1 PHE B 493 31.166 82.426 58.005 1.00 66.76 -0.004 A -ATOM 2647 CD2 PHE B 493 29.306 82.490 59.515 1.00 66.62 -0.004 A -ATOM 2648 CE1 PHE B 493 30.367 81.841 57.031 1.00 66.62 -0.000 A -ATOM 2649 CE2 PHE B 493 28.498 81.905 58.545 1.00 68.15 -0.000 A -ATOM 2650 CZ PHE B 493 29.032 81.580 57.300 1.00 65.95 -0.000 A -ATOM 2651 N GLU B 494 33.978 83.817 62.326 1.00 69.70 -0.338 N -ATOM 2652 HN GLU B 494 33.306 83.421 62.983 1.00 0.00 0.164 HD -ATOM 2653 CA GLU B 494 35.020 84.705 62.815 1.00 72.98 0.160 C -ATOM 2654 C GLU B 494 36.358 83.980 62.758 1.00 74.90 0.251 C -ATOM 2655 O GLU B 494 37.407 84.611 62.661 1.00 75.94 -0.271 OA -ATOM 2656 CB GLU B 494 34.721 85.146 64.247 1.00 74.74 0.043 C -ATOM 2657 CG GLU B 494 35.660 86.227 64.764 1.00 82.17 0.100 C -ATOM 2658 CD GLU B 494 35.327 86.660 66.179 1.00 87.43 0.185 C -ATOM 2659 OE1 GLU B 494 34.384 86.089 66.769 1.00 90.63 -0.647 OA -ATOM 2660 OE2 GLU B 494 36.009 87.570 66.702 1.00 88.07 -0.647 OA -ATOM 2661 N THR B 495 36.317 82.653 62.817 1.00 77.31 -0.336 N -ATOM 2662 HN THR B 495 35.416 82.184 62.914 1.00 0.00 0.164 HD -ATOM 2663 CA THR B 495 37.536 81.853 62.746 1.00 80.18 0.186 C -ATOM 2664 C THR B 495 38.042 81.872 61.310 1.00 80.90 0.253 C -ATOM 2665 O THR B 495 39.239 82.018 61.066 1.00 81.34 -0.270 OA -ATOM 2666 CB THR B 495 37.285 80.396 63.173 1.00 80.26 0.140 C -ATOM 2667 CG2 THR B 495 38.523 79.548 62.921 1.00 80.29 0.034 C -ATOM 2668 OG1 THR B 495 36.961 80.356 64.568 1.00 80.67 -0.382 OA -ATOM 2669 HG1 THR B 495 36.188 80.885 64.725 1.00 0.00 0.210 HD -ATOM 2670 N MET B 496 37.121 81.723 60.362 1.00 82.31 -0.337 N -ATOM 2671 HN MET B 496 36.148 81.580 60.632 1.00 0.00 0.164 HD -ATOM 2672 CA MET B 496 37.468 81.759 58.946 1.00 84.62 0.160 C -ATOM 2673 C MET B 496 37.860 83.196 58.616 1.00 87.04 0.251 C -ATOM 2674 O MET B 496 37.836 83.618 57.460 1.00 86.75 -0.271 OA -ATOM 2675 CB MET B 496 36.269 81.338 58.096 1.00 81.82 0.043 C -ATOM 2676 CG MET B 496 35.860 79.888 58.278 1.00 80.74 0.060 C -ATOM 2677 SD MET B 496 34.320 79.500 57.429 1.00 75.91 -0.139 SA -ATOM 2678 CE MET B 496 33.187 79.402 58.804 1.00 78.90 0.069 C -ATOM 2679 N PHE B 497 38.211 83.936 59.663 1.00 90.42 -0.337 N -ATOM 2680 HN PHE B 497 38.193 83.501 60.585 1.00 0.00 0.164 HD -ATOM 2681 CA PHE B 497 38.620 85.332 59.572 1.00 93.05 0.164 C -ATOM 2682 C PHE B 497 39.740 85.555 60.585 1.00 94.67 0.251 C -ATOM 2683 O PHE B 497 40.909 85.261 60.324 1.00 92.26 -0.271 OA -ATOM 2684 CB PHE B 497 37.450 86.253 59.933 1.00 93.91 0.058 C -ATOM 2685 CG PHE B 497 36.866 86.994 58.768 1.00 93.96 -0.020 A -ATOM 2686 CD1 PHE B 497 35.755 86.498 58.095 1.00 94.24 -0.004 A -ATOM 2687 CD2 PHE B 497 37.420 88.200 58.351 1.00 93.85 -0.004 A -ATOM 2688 CE1 PHE B 497 35.202 87.197 57.023 1.00 94.81 -0.000 A -ATOM 2689 CE2 PHE B 497 36.877 88.904 57.282 1.00 94.40 -0.000 A -ATOM 2690 CZ PHE B 497 35.764 88.402 56.616 1.00 95.25 -0.000 A -ATOM 2691 N GLN B 498 39.346 86.074 61.747 1.00 97.48 -0.339 N -ATOM 2692 HN GLN B 498 38.354 86.278 61.866 1.00 0.00 0.164 HD -ATOM 2693 CA GLN B 498 40.241 86.370 62.861 1.00 99.26 0.146 C -ATOM 2694 C GLN B 498 41.016 87.663 62.621 1.00 99.49 0.229 C -ATOM 2695 O GLN B 498 42.257 87.648 62.759 1.00100.35 -0.286 OA -ATOM 2696 CB GLN B 498 41.211 85.205 63.093 1.00100.80 0.040 C -ATOM 2697 CG GLN B 498 41.391 84.831 64.556 1.00102.53 0.090 C -ATOM 2698 CD GLN B 498 40.090 84.391 65.210 1.00103.58 0.227 C -ATOM 2699 NE2 GLN B 498 40.041 83.136 65.647 1.00102.89 -0.369 N -ATOM 2700 1HE2 GLN B 498 39.169 82.841 66.086 1.00 0.00 0.159 HD -ATOM 2701 2HE2 GLN B 498 40.827 82.492 65.558 1.00 0.00 0.159 HD -ATOM 2702 OE1 GLN B 498 39.140 85.169 65.318 1.00103.62 -0.273 OA -TER 2703 GLN B 498
--- a/tools/rdock/bin/ht_protocol_finder.pl Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,232 +0,0 @@ -#!/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, $nruns); -} - -
--- a/tools/rdock/bin/make_grid.csh Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,11 +0,0 @@ -#!/bin/csh -f -# Creates vdW grids for all receptor prm files listed on command line -# -set gridstep = 0.3 -set border = 1.0 - -foreach grid ('vdw1' 'vdw5') - foreach file ($argv) - $RBT_ROOT/bin/rbcalcgrid -r${file} -pcalcgrid_${grid}.prm -o_${grid}.grd -g${gridstep} -b${border} - end -end
--- a/tools/rdock/bin/run_rbdock.pl Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,116 +0,0 @@ -#!/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; - - - - - - - - - - - - - - - -
--- a/tools/rdock/bin/run_rbscreen.pl Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,416 +0,0 @@ -#!/usr/bin/perl -use File::stat; -use lib "$ENV{'RBT_ROOT'}/lib"; -use strict; -require "run_rbfuncs.pl"; - -my $rbtroot = $ENV{'RBT_ROOT'}; -my $rbthome = $ENV{'RBT_HOME'}; -my $rbtligdb = $ENV{'RBT_LIGDB'}; -my $recepDir = "$rbtroot/data/receptors"; -my $scriptDir = "$rbtroot/data/scripts"; -my $filterDir = "$rbtroot/data/filters"; -my $libraryDir = "$rbtligdb/dock"; -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($recepDir); -my %receptor_table = get_prm_table($rbthome); -my %script_table = get_prm_table($scriptDir); -my %library_table = get_dock_table($libraryDir); - -#GET ALL THE INPUTS -#my $library = get_selection(\%library_table,"library"); -my $isOK; -my @libraries; -my $receptor; -my $script; - -do { - @libraries = get_multiple_selection(\%library_table,"library"); - $isOK = get_input("\nIs this OK (Y/N)","Y"); -} until ($isOK eq "Y"); - -do { - $receptor = get_selection(\%receptor_table,"receptor"); - $isOK = get_input("\nIs this OK (Y/N)","Y"); -} until ($isOK eq "Y"); - -# (SJ) check whether all the required files are in the dir -# DM 7 Feb 2002 - get PSF/CRD filenames from PRM file -print "\nLooking for all required target files in $rbthome...\n\n"; -my $prm_file = "$rbthome/".$receptor; -my $prm_root = substr($prm_file, 0, rindex($prm_file,".")); -my $as_file = "${prm_root}.as"; -my $vdw1_file = "${prm_root}_vdw1.grd"; -my $vdw5_file = "${prm_root}_vdw5.grd"; - -#Set the default file names equal to their parameter names so that -#error messages make sense if the parameters are missing completely from -#the .prm file. -my $psf_file = "RECEPTOR_TOPOL_FILE"; -my $crd_file = "RECEPTOR_COORD_FILE"; -my $mol2_file; - -# DM 12 May 2003 -# Optional target files for experimental restraints -# -# These default restraint suffixes and filenames should be synchronised -# with the default parameter values in the relevant C++ class source files ($RBT_ROOT/fw/src/.cxx) -# They are used if the user does not explicitly define the parameter in the -# receptor .prm file -# -# Note: this code searches for specific SECTION names in the receptor .prm file -# thus forcing a naming convention for the restraint terms that is not mandatory in the C++ code itself -# -# Pharmacophore restraint file -# SECTION PHARMA -# CONSTRAINTS_FILE = explicit filename -# OPTIONAL_FILE = explicit filename -my $ph4_filename = ".const";#synchronise with RbtPharmaSF::_CONSTRAINTS_FILE -my $ph4_optfilename = ""; -my $has_ph4 = 0; -# Tether restraint file -# SECTION TETHER -# REFERENCE_FILE = suffix to the root receptor.prm filename -my $tether_suffix = "_reference.sd";#synchronise with RbtTetherSF::_REFERENCE_FILE -my $has_tether = 0; -# Nmr restraint file -# SECTION NMR -# FILENAME = explicit filename (not suffix) -my $nmr_filename = "default.noe";#synchronise with RbtTetherSF::_FILENAME -my $has_nmr = 0; - -open PRMHANDLE,$prm_file || die "Cannot read $prm_file"; -while (<PRMHANDLE>) { - my @fields = split(' ',$_); - my $nfields = scalar(@fields); - $psf_file = "$rbthome/".$fields[1] if (($fields[0] eq 'RECEPTOR_TOPOL_FILE') && ($nfields > 1)); - $crd_file = "$rbthome/".$fields[1] if (($fields[0] eq 'RECEPTOR_COORD_FILE') && ($nfields > 1)); - $mol2_file = "$rbthome/".$fields[1] if (($fields[0] eq 'RECEPTOR_FILE') && ($nfields > 1)); - chomp $psf_file; - chomp $crd_file; - $has_ph4 = 1 if (($nfields > 1) && ($fields[0] eq 'SECTION') && ($fields[1] eq 'PHARMA') ); - $ph4_filename = "$rbthome/".$fields[1] if (($nfields > 1) && ($fields[0] eq 'CONSTRAINTS_FILE') && $has_ph4); - $ph4_optfilename = "$rbthome/".$fields[1] if (($nfields > 1) && ($fields[0] eq 'OPTIONAL_FILE') && $has_ph4); - $has_tether = 1 if (($nfields > 1) && ($fields[0] eq 'SECTION') && ($fields[1] eq 'TETHER') ); - $tether_suffix = $fields[1] if (($nfields > 1) && ($fields[0] eq 'REFERENCE_FILE') && $has_tether); - $has_nmr = 1 if (($nfields > 1) && ($fields[0] eq 'SECTION') && ($fields[1] eq 'NMR') ); - $nmr_filename = "$rbthome/".$fields[1] if (($nfields > 1) && ($fields[0] eq 'FILENAME') && $has_nmr); -} -close PRMHANDLE; - -my @src_files = ($prm_file,$as_file, $vdw1_file, $vdw5_file); -# check for either MOL2 or PSF/CRD -if ($mol2_file ne "") { - push (@src_files,"$mol2_file"); -} -else { - push (@src_files,"$psf_file"); - push (@src_files,"$crd_file"); -} -push (@src_files,"${ph4_filename}") if ($has_ph4); -push (@src_files,"${ph4_optfilename}") if (($has_ph4) && ($ph4_optfilename ne "")); -push (@src_files,"${prm_root}${tether_suffix}") if ($has_tether); -push (@src_files,"${nmr_filename}") if ($has_nmr); - -my $is_file_missing = 0; -foreach my $srcfile ( @src_files) { # search through all the target files - if(-e $srcfile) { - print "Found: $srcfile"; - my $sb = stat($srcfile); - #if ($sb->size < 1024) {print " WARNING size is suspiciously small ",$sb->size}; - print "\n"; - } - else { - print "ERROR: $srcfile is missing\n"; - $is_file_missing = 1; - } -} - -if ($is_file_missing) { - print "\nCannot continue - please generate all required target files and place in $rbthome\n"; - exit; -} - -do { - $script = get_selection(\%script_table,"docking script"); - $isOK = get_input("\nIs this OK (Y/N)","Y"); -} until ($isOK eq "Y"); - -my $flags = get_input("Enter optional rbdock flags","-ap -an"); -my $mode; -do -{ - $mode = get_input("High Throughput (HT) or Exhaustive Docking (ED)", "HT"); -}until (($mode eq "HT") || ($mode eq "ED")); - -my $HT; -my $filter; -my $FILTERFILE; -my $nRedock; -my $nStages; -my @targets; -my @runs; -my $redockTarget; -my $redockTargetDef = -20.0;#Default score threshold for redocking phase - -if ($mode eq "ED") -{ - $HT = 0; - my $run = get_input("Enter number of runs/ligand",50); - $flags = $flags . " -n" . $run; - $run--; - $filter = "1\nif - SCORE.NRUNS $run 0.0 -1.0,\n0\n"; -} -else -{ - $HT = 1; - $nStages = get_input("Number of stages (excluding redocking, enter 0 for redocking only)",2); - - #GET AND STORE THE TARGET SCORES AND NUMBER OF RUNS FOR EACH STAGE - - if ($nStages > 0) { - for (my $n = 0; $n < $nStages; $n++) { - print "\nDOCKING STAGE $n\n"; - my $target = get_input("Enter target score",-20.0); - my $run = get_input("Enter number of runs/ligand",20); - if ($run > 0) - { - push @targets,$target; - push @runs,$run; - } - } - $nStages = @targets; - print "\n"; - #Default score threshold for redocking is equal to target score for last docking stage - $redockTargetDef = $targets[$nStages-1]; - } - - $nRedock = get_input("Enter number of redocking runs/ligand",0); - if ($nRedock > 0) { - $redockTarget = get_input("Enter target score for redocking",$redockTargetDef); - } - else - { - $redockTarget = $redockTargetDef; - } - my $nPhases = $nStages; - if ($nRedock > 0) - { - $nPhases++; - } - $filter = "$nPhases\n"; - my $nr; - for (my $n = 0; $n < $nStages ; $n++) - { - $nr = $runs[$n] - 1; - $filter .= "if - $targets[$n] SCORE.INTER 1.0 if - SCORE.NRUNS $nr 0.0 -1.0,\n"; - } - if ($nRedock > 0) - { - $nr = $nRedock - 1; - $filter .= "if - SCORE.NRUNS $nr 0.0 -1.0,\n"; - } - my %filter_table = get_filter_table($filterDir, $redockTarget); - my @wfilters; - do { - print "\nSelect filters. Only the conformations that pass all the\n", - "filters chosen AND have SCORE.INTER lower than ", $redockTarget, - "\nAND SCORE.RESTR.CAVITY < 1.0 will be written down\n"; - @wfilters = get_multiple_selection(\%filter_table,"filters"); - $isOK = get_input("\nIs this OK (Y/N)","Y"); - } until ($isOK eq "Y"); - - for (my $i = 0 ; $i < @wfilters ; $i++) # remove the no filters - { - if ($wfilters[$i] eq "1no_other_filters") - { - splice(@wfilters, $i, 1); - } - } - - my $nwfilters = @wfilters + 2; - $filter .= "$nwfilters\n"; - $filter .= "- SCORE.INTER $redockTarget,\n"; - $filter .= "- SCORE.RESTR.CAVITY 1.0,\n"; - foreach my $wfilter (@wfilters) { - open(FF, "$filterDir/$wfilter") || open(FF, "./$wfilter") || - die "cannot open $wfilter for reading: $!"; - my $line; - while ($line = <FF>){ $filter .= $line;} - $filter .= ",\n"; - } -} - - - - my $runRoot = get_input("Enter run name","rbdock"); - - my $pwd = `pwd`; - chomp $pwd; - - #Make a subdirectory for each docking stage - #plus a tmp directory - mkdir($runRoot,0755); - mkdir("$runRoot/tmp",0755); - mkdir("$runRoot/tmp/condor_logs",0755); - mkdir("$runRoot/log",0755); - mkdir("$runRoot/sd",0755); - mkdir("$runRoot/errors",0755); - chdir "$runRoot/tmp"; - - my $filterFile = "${runRoot}_filter.txt"; - print "Writing $filterFile...\n"; -open FILTERHANDLE,">$filterFile"; -print FILTERHANDLE $filter; -#WRITE THE CUSTOM DOCKING SCRIPT FOR USE BY CONDOR -#This will be the Condor "Executable" -#gzipped SD file to dock is passed as $1 argument -#Run name is passed as $2 argument -my $nqsFile = "run_${runRoot}.csh"; -print "Writing $nqsFile...\n"; -open NQSHANDLE,">$nqsFile"; -print NQSHANDLE "#!/bin/tcsh -f\n"; -print NQSHANDLE "#CONDOR EXECUTABLE SCRIPT WRITTEN BY run_rbscreen.pl\n"; - -# DM 14 Mar 2003 -#Create a tmp runtime directory on the local disk for rDock SD and log files -#These will be compressed before copying back to the submission directory -#on the file server -#There are now two tmp directories: -# /tmp/ribodock/<version> - stores the grid files etc that are common between runs -# /tmp/${PROG}.XXXXXX - stores the I/O SD and log files unique to each run - -print NQSHANDLE "set PROG = \${0:t}\n"; -print NQSHANDLE "set TMPDIR = `mktemp -d /tmp/\${PROG}.XXXXXX`\n"; - -# synchronizing target files -my $versionidx = index $rbtroot,"ribodock"; -my $targetdir = "/tmp/".substr($rbtroot,$versionidx); -print NQSHANDLE "mkdir -pv -m0775 /tmp/ribodock\n"; -print NQSHANDLE "mkdir -pv -m0775 $targetdir\n"; -print NQSHANDLE "setenv RBT_HOME $targetdir\n"; -print NQSHANDLE "rsync -avz ".join(" ",@src_files)." $targetdir\n"; - -# Copy the compressed sd file to the tmp directory and uncompress -# DM 28 Feb 2002 - use the /tmp directory on the local disk instead -# DM 14 Mar 2003 - use TMPDIR = /tmp/${PROG}.XXXXXX instead -print NQSHANDLE "set gzfile = \$1\n"; -print NQSHANDLE "set runName = \$2\n"; -print NQSHANDLE "set copied_gzfile = \${TMPDIR}/\${gzfile:t}\n"; -print NQSHANDLE "set sdfile = \${copied_gzfile:r}\n"; -print NQSHANDLE "echo Ligand_DB : \$gzfile\n"; -print NQSHANDLE "echo Local copy: \$copied_gzfile\n"; -print NQSHANDLE "echo Unzipped : \$sdfile\n"; -print NQSHANDLE "cp -f \$gzfile \$copied_gzfile\n"; -print NQSHANDLE "gunzip -f \$copied_gzfile\n"; - -my $target = $redockTarget; -print NQSHANDLE "#\n"; -print NQSHANDLE "set outRoot = \${TMPDIR}/\${runName}\n"; -print NQSHANDLE "set logFile = \${outRoot}.log\n"; -print NQSHANDLE "if (-e \$logFile) rm -f \$logFile\n"; -print NQSHANDLE "\$RBT_ROOT/bin/rbdock -i\$sdfile -o\${outRoot} -r$receptor -p$script -t$filterFile $flags > \$logFile\n"; - -# Compress the SD and log files and copy back to submission directory -# The ..._errors.sd files are generated by the pharmacophore restraints term for ligands that -# do not fulfill the feature requirements -print NQSHANDLE "if (-e \${outRoot}.sd) then\n"; -print NQSHANDLE " gzip -9vf \${outRoot}.sd\n"; -print NQSHANDLE " cp \${outRoot}.sd.gz ../sd\n"; -print NQSHANDLE "endif\n"; -print NQSHANDLE "if (-e \${logFile}) then\n"; -print NQSHANDLE " gzip -9vf \${logFile}\n"; -print NQSHANDLE " cp \${logFile}.gz ../log\n"; -print NQSHANDLE "endif\n"; -print NQSHANDLE "if (-e \${outRoot}_errors.sd) then\n"; -print NQSHANDLE " gzip -9vf \${outRoot}_errors.sd\n"; -print NQSHANDLE " cp \${outRoot}_errors.sd.gz ../errors\n"; -print NQSHANDLE "endif\n"; - -print NQSHANDLE "rm -rf \${TMPDIR}\n"; -close NQSHANDLE; -chmod 0755,$nqsFile; - -#PREPARE THE CONDOR JOB FILE -my $condorFile = "run_${runRoot}.cmd"; -print "Writing $condorFile...\n"; -open CMDHANDLE,">$condorFile"; -print CMDHANDLE "#CONDOR COMMAND FILE WRITTEN BY run_rbscreen.pl\n"; -print CMDHANDLE "universe = vanilla\n"; -print CMDHANDLE "initialdir = $pwd/$runRoot/tmp\n"; -print CMDHANDLE "environment = RBT_ROOT=$rbtroot;RBT_LIGDB=$rbtligdb;RBT_HOME=$rbthome;LD_LIBRARY_PATH=/usr/local/lib:$rbtroot/lib;\n"; -print CMDHANDLE "executable = ${nqsFile}\n"; -#Stop Condor filling your mailbox -print CMDHANDLE "Notification = Error\n"; -print CMDHANDLE "log = run_${runRoot}.log\n"; -# Added by DM, Enspiral Discovery, 28 Feb 2005 -# Prevent rDock jobs running on dedicated Catalyst nodes -print CMDHANDLE "Requirements = CATALYST_NODE =!= True\n"; - -#GET THE LIST OF COMPRESSED SD FILES TO DOCK -my $iFile=0; -foreach my $library (@libraries) { - my @libFiles = glob "$library_table{$library}"; - foreach my $libFile (@libFiles) { - $iFile++; - my $runName = "${runRoot}_$iFile"; - print CMDHANDLE "output = condor_logs/run_${runName}.out\n"; - print CMDHANDLE "error = condor_logs/run_${runName}.err\n"; - print CMDHANDLE "arguments = $libFile $runName\n"; - print CMDHANDLE "queue\n"; - } -} -close CMDHANDLE; - -#WRITE THE CUSTOM CLEANUP SCRIPT -#This will be run by the user from the command line -#after all the jobs have finished -my $cleanFile = "clean_${runRoot}.csh"; -print "Writing $cleanFile...\n"; -open CLEANHANDLE,">$cleanFile"; -print CLEANHANDLE "#!/bin/tcsh -f\n"; -print CLEANHANDLE "#CLEANUP SCRIPT WRITTEN BY run_rbscreen.pl\n"; -print CLEANHANDLE "set sdout = ../${runRoot}_raw_hits.sd\n"; -print CLEANHANDLE "if (-e \${sdout}) then\n"; -print CLEANHANDLE " echo ARE YOU SURE YOU WANT TO DO THIS\n"; -print CLEANHANDLE " echo \${sdout} already exists\n"; -print CLEANHANDLE " echo To rerun the script remove \${sdout} manually first\n"; -print CLEANHANDLE " exit\n"; -print CLEANHANDLE "endif\n"; -print CLEANHANDLE "echo All compressed SD files in ../sd/ will be concatenated into a single compressed file \${sdout}.gz\n"; -print CLEANHANDLE "touch \${sdout}\n"; -print CLEANHANDLE "foreach file (../sd/*.sd.gz)\n"; -print CLEANHANDLE " echo Sorting and concatenating \${file}...\n"; -print CLEANHANDLE " zcat \${file} | \${RBT_ROOT}/bin/sdsort -n -fSCORE -s >> \${sdout}\n"; -print CLEANHANDLE "end\n"; -print CLEANHANDLE "echo Each block of consecutive records per ligand have been presorted by SCORE "; -print CLEANHANDLE "ready for filtering\n"; -print CLEANHANDLE "echo Compressing \${sdout}...\n"; -print CLEANHANDLE "gzip -9vf \${sdout}\n"; -print CLEANHANDLE "echo DONE\n"; -print CLEANHANDLE "echo You may now safely remove the ../sd/ directory if you wish to save disk space\n"; -close CLEANHANDLE; -chmod 0755,$cleanFile; - -print "To submit, cd $runRoot/tmp; condor_submit $condorFile\n"; -print "When all jobs have completed, run $runRoot/tmp/$cleanFile to concatenate the output files\n";
--- a/tools/rdock/bin/sdfield Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,31 +0,0 @@ -#!/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); - $sdRec->writeRec();#write record -} - -sub printHelpAndExit { - print "\nAdding fields to SD files\n"; - print "Usage:\n"; - print "\tsdfield <Fieldname> <value> <infile[s]>\n"; - print "\t-h\tthis help\n"; - print "\t\n"; -}
--- a/tools/rdock/bin/sdfilter Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,221 +0,0 @@ -#!/usr/bin/perl -# Filters SD records by given data field * -# * -# Usage: sdfilter -f'$<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[$suppBase++]; - } - } - #print "Supplier list:\n"; - #print join("\n",@suppliers); - return @suppliers; -} - -####################################################################### -sub printHelpAndExit { - print "\nFilters SD records by data fields\n"; - print "\nUsage:\tsdfilter -f'\$<DataField> <Operator> <Value>' [-s<DataField>] [sdFiles]\n"; - print "or\tsdfilter -f<filename> [-s<DataField>] [sdFiles]\n\n"; - print "Note:\tMultiple filters are allowed and are OR'd together.\n"; - print "\tFilters can be provided in a file, one per line.\n"; - print "\n\tStandard Perl operators should be used. e.g.\n"; - print "\teq ne lt gt le ge for strings\n\t== != < > <= >= for numeric\n"; - print "\n\t_REC (record #) is provided as a pseudo-data field\n"; - print "\tif -s option is used, _COUNT (#occurrences of DataField) is provided as a pseudo-data field\n"; - print "\n\tIf SD file list not given, reads from standard input\n"; - print "\tOutput is to standard output\n\n"; - exit; -}
--- a/tools/rdock/bin/sdmodify Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,59 +0,0 @@ -#!/usr/bin/perl -# Script to set the first title line equal to a given data field -# -# Usage: sdmodify -f<DataField> [sdFiles] -# -# If sdFiles not given, reads from standard input -# Output is to standard output - -use lib "$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}; - } - $sdRec->writeRec(); -} - -#!/usr/bin/perl -# Script to set the first title line equal to a given data field -# -# Usage: sdmodify -f<DataField> [sdFiles] -# -# If sdFiles not given, reads from standard input -# Output is to standard output - -sub printHelpAndExit { - print "\nScript to set the first title line equal to a given data field.\n"; - print "\nUsage:\tsdmodify -f<DataField> [sdFiles]\n"; - print "\n\tIf sdFiles not given, reads from standard input.\n"; - print "\n\tOutput is to standard output.\n\n"; - exit; -}
--- a/tools/rdock/bin/sdreport Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,437 +0,0 @@ -#!/usr/bin/perl -# Produces text summaries of SD records * -# * -# Usage: sdreport [-l] [-t] [-s<DataField>] [sdFiles] * -# * -# -l output data fields for each record as processed * -# -t tabulate Rbt.Score.* fields for each record as processed * -# -s summarise data fields for all records * -# -s<DataField> summarise data fields for each unique value * -# of <DataField> * -# * -# Note: If -l or -t are combined with -s, the listing/table is output * -# within each ligand summary * -# If sdFiles not given, reads from standard input * -# Output is to standard output * -# Default is equivalent to sdfilter -l * -#******************************************************************************* -use lib "$ENV{'RBT_ROOT'}/lib"; - -use SDRecord; - -# Default field names and headings for rDock v4.00 scores -my @defaultFields = ('SCORE','SCORE.INTER','SCORE.INTRA','SCORE.RESTR','SCORE.INTER.VDW'); -my @defaultHeadings = ('TOTAL','INTER','INTRA','RESTR','VDW'); - -# Default field names and headings for normalised scores (score / #ligand heavy atoms) -my @defaultNormFields = ('SCORE.norm','SCORE.INTER.norm','SCORE.INTRA.norm','SCORE.RESTR.norm','SCORE.heavy'); -my @defaultNormHeadings = ('TOTALn','INTERn','INTRAn','RESTRn','#heavy'); - -# Default field names and headings for rDock v3.00 scores -my @defaultOldFields = ('Rbt.Score.Corrected','Rbt.Score.Inter','Rbt.Score.Intra','Rbt.Score.IntraMin','Rbt.Score.Restraint'); -my @defaultOldHeadings = ('TOTAL','INTER','INTRA','INTRAMIN','RESTR'); - -my $listFormat = 0; -my $summaryFormat = 0; -my $tableFormat = 0; -my $supplierFormat = 0; -my $csvFormat = 0; -my $summaryKey = "_TITLE1"; -my $oldFields = 0;#If true, use old default field names for component scores -my $headings = 1;#DM 21 Nov 2000, If false, don't output headings -my @outputFields; -my @outputHeadings; - -#Print help if no command line arguments -printHelpAndExit() if (scalar(@ARGV) == 0); - -#Parse command line arguments -my $nArgs = scalar(@ARGV); - -while (scalar(@ARGV)) { - my $arg = shift @ARGV; - printHelpAndExit() if ($arg eq '-h'); - if (index($arg,'-l')==0) { - $listFormat = 1; - } - elsif (index($arg,'-o')==0) { - $oldFields = 1; - } - # 7 Feb 2005 (DM) Option to report normalised aggregate scores - elsif (index($arg,'-norm')==0) { - $oldFields = 2; - } - elsif (index($arg,'-sup')==0) { - $supplierFormat = 1; - } - elsif (index($arg,'-s')==0) { - $summaryFormat = 1; - } - elsif (index($arg,'-id')==0) { - $summaryKey = substr($arg,3); - } - elsif (index($arg,'-nh')==0) { - $headings = 0; - } - elsif (index($arg,'-t')==0) { - $tableFormat = 1; - push @outputFields, split(',',substr($arg,2)); - push @outputHeadings, @outputFields; - } - elsif (index($arg,'-c')==0) { - $csvFormat = 1; - push @outputFields, split(',',substr($arg,2)); - push @outputHeadings, @outputFields; - } - else { - push @files,$arg;#must be a filename - } -} -push @ARGV,@files;#put the filenames back in the arg list - -#use -l if neither table format is specified -$listFormat = (!$tableFormat && !$csvFormat && !$supplierFormat); - -#If no output fields defined for -t or -c use the defaults (old or new) -if (scalar(@outputFields)==0) { - if ($oldFields == 1) { - @outputFields = @defaultOldFields; - @outputHeadings = @defaultOldHeadings; - } - elsif ($oldFields == 2) { - @outputFields = @defaultNormFields; - @outputHeadings = @defaultNormHeadings; - } - else { - @outputFields = @defaultFields; - @outputHeadings = @defaultHeadings; - } -} - -my $sdRec = new SDRecord; -my %summary;#hash of SDRecord lists, indexed by user-defined summary key -my %indexByName; -my %indexByNum; -my $idx = 0; -my $nRec = 0; - -#Column headings for tab and csv format -#DM 21 Nov 2000 - if $headings is false, then don't output the column headings -if ($tableFormat && !$summaryFormat && $headings) { - tabHeadings($summaryKey,@outputHeadings); -} -if ($csvFormat && !$summaryFormat && $headings) { - csvHeadings($summaryKey,@outputHeadings); -} - -#read records -while ($sdRec->readRec('LINES'=>1,'DATA'=>1)) { - $sdRec->addData('_REC' => ++$nRec);#add record# as temp data field - if ($listFormat && !$summaryFormat) { - print "\n\nRECORD #$nRec\n"; - $sdRec->writeData(); - } - if ($tableFormat && !$summaryFormat) { - @recList = ($sdRec); - tabScores(\@recList,$summaryKey,@outputFields); - } - elsif ($csvFormat && !$summaryFormat) { - @recList = ($sdRec); - csvScores(\@recList,$summaryKey,@outputFields); - } - elsif ($supplierFormat && !$summaryFormat) { - @recList = ($sdRec); - tabulateSuppliers(\@recList,$summaryKey); - } - #add record to summary, indexed by user field value - #keep a separate index of unique values of user field values, - #indexed by number in the order the values first appear - #In this way we can maintain the sorted order of ligands - #when we come to print out the summary - if ($summaryFormat) { - my $summaryValue = $sdRec->{'DATA'}->{$summaryKey}; - #New data field value encountered - if (!defined $indexByName{$summaryValue}) { - $idx++;#incr the number of unique values - #keep cross-referenced indexes (field value <-> number) - $indexByName{$summaryValue} = $idx; - $indexByNum{$idx} = $summaryValue; - } - push @{$summary{$summaryValue}},$sdRec->copy('DATA'=>1); - } -} - -#Print summary if required -if ($summaryFormat) { - print "\n===============================================================\n"; - print "SUMMARY BY $summaryKey\n"; - foreach $idx (sort {$a<=>$b} keys %indexByNum) {#numberic sort of index numbers - my $key = $indexByNum{$idx};#look up corresponding data field value - print "\n===============================================================\n"; - print "$summaryKey = $key (#$idx)\n\n"; - writeSummary($summary{$key}); - if ($listFormat) { - print "\nIndividual records:\n"; - foreach $rec (@{$summary{$key}}) { - print "\n"; - $rec->writeData(); - } - } - if ($tableFormat) { - print "\nScores:\n"; - tabHeadings($summaryKey,@outputHeadings); - tabScores($summary{$key},$summaryKey,@outputFields); - } - if ($csvFormat) { - print "\nScores:\n"; - csvHeadings($summaryKey,@outputHeadings); - csvScores($summary{$key},$summaryKey,@outputFields); - } - } -} - -############################################################## -# writes a summary to STDOUT for a list of SDRecords -# Input is a reference to an array of SDRecords -sub writeSummary { - my $recListRef = shift; - - #Extract the list of data values for each fieldname into a hash array - #(key=fieldname, value=array ref) - my %fields; - foreach $rec (@{$recListRef}) { - my ($key,$value); - while ( ($key,$value) = each %{$rec->{'DATA'}}) { - push @{$fields{$key}},$value; - } - } - - #Look for constant fields and store separately - my %constFields; - foreach $key (keys %fields) { - my @values = sort @{$fields{$key}}; - my $nVal = scalar(@values); - if ($values[0] eq $values[$nVal -1]) { - $constFields{$key} = $values[0];#store the field name and the constant value - delete $fields{$key};#remove from (non-const) array - } - } - - #Print constant fields - print "\nConstant fields:\n\n"; - foreach $key (sort keys %constFields) { - printf "%-40s%s\n",$key,$constFields{$key}; - } - #Print min and max value for non-const fields - print "\nVariable fields:\n\n"; - foreach $key (sort keys %fields) { - my @values = @{$fields{$key}}; - #Look at first value to decide whether to do text or numeric sort - if (isNaN($values[0])) { - @values = sort @values;#text sort - } - else { - @values = sort {$a <=> $b} @values;#numeric sort - } - my $nVal = scalar(@values); - printf "%-40s",$key; - print "Min = $values[0]\tMax = $values[$nVal-1]\t(N = $nVal)\n"; - } -} - -############################################################## -# function isNaN equivalent to the C++, java, javascript isNaN -# From P Vaglio, ~intranet/lib/rbt_func.pl -sub isNaN { - local($_) = @_; - s/\s+//g; # strip white space - # match +or- beginning of line 0 or 1 time - # then any numeric 0 or more - # then a decimal point - # then any numeric 0 or more after decimal point - # then possibly an e or E then + or - then any numreci at least once - if (/^([+-]?)(\d*)(\.(\d*))?([Ee]([+-]?\d+))?$/ && (defined $2 || defined $4)) { - return 0; - } else { - return 1; - } -} - -############################################################## -# output corresponding headings for use with tabScores -sub tabHeadings { - my $summaryKey = shift; - my @fieldNames = @_; - printf("%-10s%-30s","REC",$summaryKey); - foreach $field (@fieldNames) { - printf("%10s",$field); - } - print "\n"; -} - -############################################################## -# tab-delimited output of named data field values -sub tabScores { - my $recListRef = shift; - my $summaryKey = shift; - my @fieldNames = @_; - foreach $rec (@{$recListRef}) { - printf("%03d\t%-30.30s",$rec->{'DATA'}->{'_REC'},$rec->{'DATA'}->{$summaryKey}); - foreach $field (@fieldNames) { - my $val = $rec->{'DATA'}->{$field}; - if (isNaN($val)) { - printf("%-10.12s",$val); - } - else { - printf("%10.3f",$val); - } - } - print "\n"; - } -} - -############################################################## -# output corresponding headings for use with csvScores -sub csvHeadings { - my $summaryKey = shift; - my @fieldNames = @_; - printf("%s,%s","REC",$summaryKey); - foreach $field (@fieldNames) { - printf(",%s",$field); - } - print "\n"; -} - -############################################################## -# comma-delimited output of named data field values -sub csvScores { - my $recListRef = shift; - my $summaryKey = shift; - my @fieldNames = @_; - foreach $rec (@{$recListRef}) { - printf("%d,%s",$rec->{'DATA'}->{'_REC'},$rec->{'DATA'}->{$summaryKey}); - foreach $field (@fieldNames) { - my $val = $rec->{'DATA'}->{$field}; - if (isNaN($val)) { - printf(",%s",$val); - } - else { - printf(",%.3f",$val); - } - } - print "\n"; - } -} - - -############################################################## -# standardised output of Catalyst supplier field -# Input is a reference to an array of SDRecords -# and a ligand identifier field to output in column 1 (def=Name) -sub tabulateSuppliers { - my $recListRef = shift; - my $summaryKey = shift || 'Name'; - foreach $rec (@{$recListRef}) { - my $suppBase = $rec->{'DATAREF'}->{'Supplier'}+1; - my $linesRef = $rec->{'LINES'}; - my $name = $rec->{'DATA'}->{$summaryKey}; - - #Output some useful compound info - my $name = $rec->{'DATA'}->{$summaryKey}; - my $molFormula = $rec->{'DATA'}->{'MolFormula'}; - my $molWt = $rec->{'DATA'}->{'MolWt'}; - my $casNum = $rec->{'DATA'}->{'CAS_num'}; - my $mdlNum = $rec->{'DATA'}->{'MDLNUMBER'}; - print "\n\n====================================================================================================\n"; - printf("%-10.10s%s\n","Name:",$name); - printf("%-10.10s%s\n","Formula:",$molFormula); - printf("%-10.10s%s\n","Mol.wt:",$molWt); - printf("%-10.10s%s\n","CAS #:",$casNum); - printf("%-10.10s%s\n","MDL #:",$mdlNum); - - #Get all the supplier record lines into a list - #Record is terminated by blank line - my @lines; - my $nLines = 0; - for (; $$linesRef[$suppBase+$nLines] ne ""; $nLines++) { - push @lines,$$linesRef[$suppBase+$nLines]; - } - - #Column headings - printf("\n%-20.20s%-40.40s%-40.40s\n", - "Supplier", - "Comment", - "Price" - ); - print "----------------------------------------------------------------------------------------------------\n"; - - #Loop over each supplier - my $iLine = 0; - for (; $iLine < $nLines; $iLine++) { - #collect supplier info lines - my @supplierInfo = (); - for (; $lines[$iLine] ne "." && $iLine < $nLines; $iLine++) { - push @supplierInfo,$lines[$iLine]; - } - #Check for incomplete record - if ($iLine == $nLines) { - print "** INCOMPLETE RECORD **\n"; - last; - } - my $nSupplierInfo = scalar(@supplierInfo); - my $supplier = $supplierInfo[0]; - #loop over each grade - for ($iLine++; ($lines[$iLine] ne "........................") && ($iLine < $nLines); $iLine++) { - #collect grade info lines - my @gradeInfo = (); - for (; index($lines[$iLine],"_") ne 0 && $iLine < $nLines; $iLine++) { - push @gradeInfo,$lines[$iLine]; - } - #Check for incomplete record - if ($iLine == $nLines) { - print "** INCOMPLETE RECORD **\n"; - last; - } - my $grade = $gradeInfo[0]; - #loop over each price info line - for (; index($lines[$iLine],".") ne 0 && $iLine < $nLines; $iLine++) { - my @priceInfo = split(" ",$lines[$iLine]); - my $price = join(" ",@priceInfo); - printf("%-20.20s%-40.39s%-40.40s\n", - $supplier, - $grade, - $price); - } - #Check for incomplete record - if ($iLine == $nLines) { - print "** INCOMPLETE RECORD **\n"; - last; - } - last if $lines[$iLine] eq "........................"; - } - } - } -} - - -####################################################################### -sub printHelpAndExit { - print "\nProduces text summaries of SD records\n"; - print "\nUsage:\tsdreport [-l] [-t[<FieldName,FieldName...>]] [-c<FieldName,FieldName...>] [-id<IDField>] [-nh] [-o] [-s] [-sup] [sdFiles]\n"; - print "\n\t-l (list format) output all data fields for each record as processed\n"; - print "\t-t (tab format) tabulate selected fields for each record as processed\n"; - print "\t-c (csv format) comma delimited output of selected fields for each record as processed\n"; - print "\t-s (summary format) output summary statistics for each unique value of ligand ID\n"; - print "\t-sup (supplier format) tabulate supplier details (from Catalyst)\n"; - print "\t-id<IDField> data field to use as ligand ID\n"; - print "\t-nh don't output column headings in -t and -c formats\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"; - print "\t-norm use normalised score field names as default columns in -t and -c formats (normalised = score / #ligand heavy atoms)\n"; - print "\nNote:\tIf -l, -t or -c are combined with -s, the listing/table is output within each ligand summary\n"; - print "\t-sup should not be combined with other options\n"; - print "\tDefault field names for -t and -c are rDock score field names\n"; - print "\tDefault ID field name is Name\n"; - print "\n\tIf sdFiles not given, reads from standard input\n"; - print "\tOutput is to standard output\n\n"; - exit; -}
--- a/tools/rdock/bin/sdrmsd Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,272 +0,0 @@ -#! /usr/bin/env python -# -# Calculate SMART RMSD with or without molecular superposition (FIT or NOFIT) -# Script distributed under GNU LGPL 3.0 along rDock software. -# -# This algorithm takes into account molecular automorphism. That is, it identifies -# molecules which are the same but might have atom orders changed and still be able to -# match the pairs and correctly calculate the RMSD. -# -# Author: Daniel Alvarez-Garcia -# Date: 08-11-2013 - -import math -import pybel -import numpy as npy -import optparse - -def superpose3D(ref, target, weights=None,refmask=None,targetmask=None,returnRotMat=False): - """superpose3D performs 3d superposition using a weighted Kabsch algorithm : http://dx.doi.org/10.1107%2FS0567739476001873 & doi: 10.1529/biophysj.105.066654 - definition : superpose3D(ref, target, weights,refmask,targetmask) - @parameter 1 : ref - xyz coordinates of the reference structure (the ligand for instance) - @type 1 : float64 numpy array (nx3) - --- - @parameter 2 : target - theoretical target positions to which we should move (does not need to be physically relevant. - @type 2 : float 64 numpy array (nx3) - --- - @parameter 3: weights - numpy array of atom weights (usuallly between 0 and 1) - @type 3 : float 64 numpy array (n) - @parameter 4: mask - a numpy boolean mask for designating atoms to include - Note ref and target positions must have the same dimensions -> n*3 numpy arrays where n is the number of points (or atoms) - Returns a set of new coordinates, aligned to the target state as well as the rmsd - """ - if weights == None : - weights=1.0 - if refmask == None : - refmask=npy.ones(len(ref),"bool") - if targetmask == None : - targetmask=npy.ones(len(target),"bool") - #first get the centroid of both states - ref_centroid = npy.mean(ref[refmask]*weights,axis=0) - #print ref_centroid - refCenteredCoords=ref-ref_centroid - #print refCenteredCoords - target_centroid=npy.mean(target[targetmask]*weights,axis=0) - targetCenteredCoords=target-target_centroid - #print targetCenteredCoords - #the following steps come from : http://www.pymolwiki.org/index.php/OptAlign#The_Code and http://en.wikipedia.org/wiki/Kabsch_algorithm - # Initial residual, see Kabsch. - 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) - reftmp=npy.copy(refCenteredCoords[refmask]) - targettmp=npy.copy(targetCenteredCoords[targetmask]) - #print refCenteredCoords[refmask] - #single value decomposition of the dotProduct of both position vectors - try: - dotProd = npy.dot( npy.transpose(reftmp), targettmp* weights) - V, S, Wt = npy.linalg.svd(dotProd ) - except Exception: - try: - dotProd = npy.dot( npy.transpose(reftmp), targettmp) - V, S, Wt = npy.linalg.svd(dotProd ) - except Exception: - print >> sys.stderr,"Couldn't perform the Single Value Decomposition, skipping alignment" - return ref, 0 - # we already have our solution, in the results from SVD. - # we just need to check for reflections and then produce - # the rotation. V and Wt are orthonormal, so their det's - # are +/-1. - reflect = float(str(float(npy.linalg.det(V) * npy.linalg.det(Wt)))) - if reflect == -1.0: - S[-1] = -S[-1] - V[:,-1] = -V[:,-1] - rmsd = E0 - (2.0 * sum(S)) - rmsd = npy.sqrt(abs(rmsd / len(ref[refmask]))) #get the rmsd - #U is simply V*Wt - U = npy.dot(V, Wt) #get the rotation matrix - # rotate and translate the molecule - new_coords = npy.dot((refCenteredCoords), U)+ target_centroid #translate & rotate - #new_coords=(refCenteredCoords + target_centroid) - #print U - if returnRotMat : - return new_coords,rmsd, U - return new_coords,rmsd - - -def squared_distance(coordsA, coordsB): - """Find the squared distance between two 3-tuples""" - sqrdist = sum( (a-b)**2 for a, b in zip(coordsA, coordsB) ) - return sqrdist - -def rmsd(allcoordsA, allcoordsB): - """Find the RMSD between two lists of 3-tuples""" - deviation = sum(squared_distance(atomA, atomB) for - (atomA, atomB) in zip(allcoordsA, allcoordsB)) - return math.sqrt(deviation / float(len(allcoordsA))) - -def mapToCrystal(xtal, pose): - """Some docking programs might alter the order of the atoms in the output (like Autodock Vina does...) - this will mess up the rmsd calculation with OpenBabel""" - query = pybel.ob.CompileMoleculeQuery(xtal.OBMol) - mapper=pybel.ob.OBIsomorphismMapper.GetInstance(query) - mappingpose = pybel.ob.vvpairUIntUInt() - exit=mapper.MapUnique(pose.OBMol,mappingpose) - return mappingpose[0] - -def parseArguments(): - optparse.OptionParser.format_epilog = lambda self, formatter: self.epilog - epilog = """Args: - reference.sdf SDF file with the reference molecule. - input.sdf SDF file with the molecules to be compared to reference.\n""" - parser = optparse.OptionParser("usage: %prog [options] reference.sdf input.sdf", epilog=epilog) - parser.add_option("-f", "--fit",dest="fit", action="store_true", default=False, - help="Superpose molecules before RMSD calculation") - parser.add_option("--threshold","-t",dest="threshold", action="store", nargs=1, - help="Discard poses with RMSD < THRESHOLD with respect previous poses which where not rejected based on same principle. A Population SDField will be added to output SD with the population number.", type=float) - parser.add_option("-o","--out", dest="outfilename", metavar="FILE", default=False, - help="If declared, write an output SDF file with the input molecules with a new sdfield <RMSD>. If molecule was fitted, the fitted molecule coordinates will be saved.") - (options, args) = parser.parse_args() - - #Check we have two arguments - if len(args) < 2: - parser.error("Incorrect number of arguments. Use -h or --help options to print help.") - - return options, args - -def updateCoords(obmol, newcoords): - "Update OBMol coordinates. newcoords is a numpy array" - for i,atom in enumerate(obmol): - atom.OBAtom.SetVector(*newcoords[i]) - -def getAutomorphRMSD(target, molec, fit=False): - """ - Use Automorphism to reorder target coordinates to match ref coordinates atom order - for correct RMSD comparison. Only the lowest RMSD will be returned. - - Returns: - If fit=False: bestRMSD (float) RMSD of the best matching mapping. - If fit=True: (bestRMSD, molecCoordinates) (float, npy.array) RMSD of best match and its molecule fitted coordinates. - """ - mappings = pybel.ob.vvpairUIntUInt() - bitvec = pybel.ob.OBBitVec() - lookup = [] - for i, atom in enumerate(target): - lookup.append(i) - success = pybel.ob.FindAutomorphisms(target.OBMol, mappings) - targetcoords = [atom.coords for atom in target] - mappose = npy.array(mapToCrystal(target, molec)) - mappose = mappose[npy.argsort(mappose[:,0])][:,1] - posecoords = npy.array([atom.coords for atom in molec])[mappose] - resultrmsd = 999999999999 - for mapping in mappings: - automorph_coords = [None] * len(targetcoords) - for x, y in mapping: - automorph_coords[lookup.index(x)] = targetcoords[lookup.index(y)] - mapping_rmsd = rmsd(posecoords, automorph_coords) - if mapping_rmsd < resultrmsd: - resultrmsd = mapping_rmsd - fitted_result = False - if fit: - fitted_pose, fitted_rmsd = superpose3D(npy.array(automorph_coords), npy.array(posecoords)) - if fitted_rmsd < resultrmsd: - resultrmsd = fitted_rmsd - fitted_result = fitted_pose - - if fit: - return (resultrmsd, fitted_pose) - else: - return resultrmsd - -def saveMolecWithRMSD(outsdf, molec, rmsd, population=False): - newData = pybel.ob.OBPairData() - newData.SetAttribute("RMSD") - newData.SetValue('%.3f'%rmsd) - - if population: - popData = pybel.ob.OBPairData() - popData.SetAttribute("Population") - popData.SetValue('%i'%population) - molec.OBMol.CloneData(popData) - - molec.OBMol.CloneData(newData) # Add new data - outsdf.write(molec) - -if __name__ == "__main__": - import sys, os - - (opts, args) = parseArguments() - - xtal = args[0] - poses = args[1] - - if not os.path.exists(xtal) or not os.path.exists(poses): - sys.exit("Input files not found. Please check the path given is correct.") - - fit = opts.fit - outfname = opts.outfilename - threshold = opts.threshold - - # Read crystal pose - crystal = next(pybel.readfile("sdf", xtal)) - crystal.removeh() - crystalnumatoms = len(crystal.atoms) - - #If outfname is defined, prepare an output SDF sink to write molecules - if outfname: - outsdf = pybel.Outputfile('sdf', outfname, overwrite=True) - - # Find the RMSD between the crystal pose and each docked pose - dockedposes = pybel.readfile("sdf", poses) - if fit: print "POSE\tRMSD_FIT" - else: print "POSE\tRMSD_NOFIT" - skipped = [] - moleclist = {} # Save all poses with their dockid - population = {} # Poses to be written - outlist = {} - for docki, dockedpose in enumerate(dockedposes): - dockedpose.removeh() - natoms = len(dockedpose.atoms) - if natoms != crystalnumatoms: - skipped.append(docki+1) - continue - if fit: - resultrmsd, fitted_result = getAutomorphRMSD(crystal, dockedpose, fit=True) - updateCoords(dockedpose, fitted_result) - else: - resultrmsd = getAutomorphRMSD(crystal, dockedpose, fit=False) - - if threshold: - # Calculate RMSD between all previous poses - # Discard if rmsd < FILTER threshold - if moleclist: - match = None - bestmatchrmsd = 999999 - for did,prevmol in moleclist.iteritems(): - tmprmsd = getAutomorphRMSD(prevmol, dockedpose) - if tmprmsd < threshold: - if tmprmsd < bestmatchrmsd: - bestmatchrmsd = tmprmsd - match = did - - if match != None: - # Do not write this one - # sum one up to the matching previous molecule id - print >> sys.stderr, "Pose %i matches pose %i with %.3f RMSD"%(docki+1, match+1, bestmatchrmsd) - population[match] += 1 - else: - # There's no match. Print info for this one and write to outsdf if needed - # Save this one! - if outfname: outlist[docki] = (dockedpose, resultrmsd) - print "%d\t%.2f"%((docki+1),resultrmsd) - moleclist[docki] = dockedpose - population[docki] = 1 - else: - # First molecule in list. Append for sure - moleclist[docki] = dockedpose - population[docki] = 1 - if outfname: outlist[docki] = (dockedpose, resultrmsd) - else: - # Just write best rmsd found and the molecule to outsdf if demanded - if outfname: saveMolecWithRMSD(outsdf, dockedpose, resultrmsd) - print "%d\t%.2f"%((docki+1),resultrmsd) - - if outlist: - # Threshold applied and outlist need to be written - for docki in sorted(outlist.iterkeys()): - molrmsd = outlist[docki] - # Get number of matchs in thresholding operation - pop = population.get(docki) - if not pop: pop = 1 - # Save molecule - saveMolecWithRMSD(outsdf, molrmsd[0], molrmsd[1], pop) - - if skipped: print >> sys.stderr, "SKIPPED input molecules due to number of atom missmatch: %s"%skipped
--- a/tools/rdock/bin/sdsort Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,98 +0,0 @@ -#!/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; -}
--- a/tools/rdock/bin/sdsplit Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,72 +0,0 @@ -#!/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; -}
--- a/tools/rdock/bin/sdtether Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,263 +0,0 @@ -#! /usr/bin/env python -# -# Substitute for rbtether of rDock. Will align input molecules to a reference fragment defined by a smarts string, -# it will add a TETHERED ATOM property field to the output SDF that is correctly understood by rDock -# rDock will restrain the matching atom positions to the reference molecule coordinates. -# -# Initially implemented with a conformational search algorithm to better match target coordinates. -# But had problems with OBabel FF generating non-sense conformers. So in this version the conformer search is commented out. -# Now if the input molecule do not have a good conformation, might not align well with the target. This effect will be -# dimished or even vanish if the SMARTS string is defined for a rigid region (like a ring). -# I'm still trying to incorporate somehow this conformational search. -# -# Script distributed under GNU LGPL 3.0 along rDock software. -# -# Author: Daniel Alvarez-Garcia -# Date: 08-11-2013 - -import math -import pybel -import numpy as npy - -def superpose3D(ref, target, weights=None,refmask=None,targetmask=None,returnRotMat=False): - """superpose3D performs 3d superposition using a weighted Kabsch algorithm : http://dx.doi.org/10.1107%2FS0567739476001873 & doi: 10.1529/biophysj.105.066654 - definition : superpose3D(ref, target, weights,refmask,targetmask) - @parameter 1 : ref - xyz coordinates of the reference structure (the ligand for instance) - @type 1 : float64 numpy array (nx3) - --- - @parameter 2 : target - theoretical target positions to which we should move (does not need to be physically relevant. - @type 2 : float 64 numpy array (nx3) - --- - @parameter 3: weights - numpy array of atom weights (usuallly between 0 and 1) - @type 3 : float 64 numpy array (n) - @parameter 4: mask - a numpy boolean mask for designating atoms to include - Note ref and target positions must have the same dimensions -> n*3 numpy arrays where n is the number of points (or atoms) - Returns a set of new coordinates, aligned to the target state as well as the rmsd - """ - if weights == None : - weights=1.0 - if refmask == None : - refmask=npy.ones(len(ref),"bool") - if targetmask == None : - targetmask=npy.ones(len(target),"bool") - #first get the centroid of both states - ref_centroid = npy.mean(ref[refmask]*weights,axis=0) - #print ref_centroid - refCenteredCoords=ref-ref_centroid - #print refCenteredCoords - target_centroid=npy.mean(target[targetmask]*weights,axis=0) - targetCenteredCoords=target-target_centroid - #print targetCenteredCoords - #the following steps come from : http://www.pymolwiki.org/index.php/OptAlign#The_Code and http://en.wikipedia.org/wiki/Kabsch_algorithm - # Initial residual, see Kabsch. - 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) - reftmp=npy.copy(refCenteredCoords[refmask]) - targettmp=npy.copy(targetCenteredCoords[targetmask]) - #print refCenteredCoords[refmask] - #single value decomposition of the dotProduct of both position vectors - try: - dotProd = npy.dot( npy.transpose(reftmp), targettmp* weights) - V, S, Wt = npy.linalg.svd(dotProd ) - except Exception: - try: - dotProd = npy.dot( npy.transpose(reftmp), targettmp) - V, S, Wt = npy.linalg.svd(dotProd ) - except Exception: - print >> sys.stderr,"Couldn't perform the Single Value Decomposition, skipping alignment" - return ref, 0 - # we already have our solution, in the results from SVD. - # we just need to check for reflections and then produce - # the rotation. V and Wt are orthonormal, so their det's - # are +/-1. - reflect = float(str(float(npy.linalg.det(V) * npy.linalg.det(Wt)))) - if reflect == -1.0: - S[-1] = -S[-1] - V[:,-1] = -V[:,-1] - rmsd = E0 - (2.0 * sum(S)) - rmsd = npy.sqrt(abs(rmsd / len(ref[refmask]))) #get the rmsd - #U is simply V*Wt - U = npy.dot(V, Wt) #get the rotation matrix - # rotate and translate the molecule - new_coords = npy.dot((refCenteredCoords), U)+ target_centroid #translate & rotate - #new_coords=(refCenteredCoords + target_centroid) - #print U - if returnRotMat : - return U, ref_centroid, target_centroid, rmsd - return new_coords,rmsd - - -def squared_distance(coordsA, coordsB): - """Find the squared distance between two 3-tuples""" - sqrdist = sum( (a-b)**2 for a, b in zip(coordsA, coordsB) ) - return sqrdist - -def rmsd(allcoordsA, allcoordsB): - """Find the RMSD between two lists of 3-tuples""" - deviation = sum(squared_distance(atomA, atomB) for - (atomA, atomB) in zip(allcoordsA, allcoordsB)) - return math.sqrt(deviation / float(len(allcoordsA))) - -def mapToCrystal(xtal, pose): - """Some docking programs might alter the order of the atoms in the output (like Autodock Vina does...) - this will mess up the rmsd calculation with OpenBabel""" - query = pybel.ob.CompileMoleculeQuery(xtal.OBMol) - mapper=pybel.ob.OBIsomorphismMapper.GetInstance(query) - mappingpose = pybel.ob.vvpairUIntUInt() - exit=mapper.MapUnique(pose.OBMol,mappingpose) - return mappingpose[0] - -def takeCoords(obmol): - """Take coordinates of an OBMol as a npy array""" - return npy.array([atom.coords for atom in obmol]) - -def updateCoords(obmol, newcoords): - "Update OBMol coordinates. newcoords is a numpy array" - for i,atom in enumerate(obmol): - atom.OBAtom.SetVector(*newcoords[i]) - -def prepareAtomString(idlist): - s = "" - n = len(idlist) - for i, id in enumerate(idlist): - s += "%i"%id - if (i+1) == n: s+="\n" - elif (i+1)%35 == 0: s+=",\n" - else: s+="," - return s - - -if __name__ == "__main__": - import sys - - if len(sys.argv) != 5: - sys.exit("USAGE: %s reference.sdf input.sdf output.sdf 'SMARTS'"%sys.argv[0]) - - refsdf = sys.argv[1] - molsdf = sys.argv[2] - outsdf = sys.argv[3] - smarts = pybel.Smarts(sys.argv[4]) - - # Read reference pose and get atom list matching smarts query - # if more than 1 match, take the first one - ref = next(pybel.readfile("sdf", refsdf)) - refMatchIds = smarts.findall(ref) - numRefMatchs = len(refMatchIds) - - if not numRefMatchs: - sys.exit("No match found in the reference structure and the SMARTS string given. Please check it.") - - if numRefMatchs > 1: - print "More than one match in the reference molecule for the SMARTS string given. Will tether each input molecule all possible ways." - - refIndxPerMatch = [npy.array(rmi) - 1 for rmi in refMatchIds] - - # Take coordinates for the reference matched atoms - refCoords = takeCoords(ref) - refMatchCoords = [npy.take(refCoords, refIndx, axis=0) for refIndx in refIndxPerMatch] - - # Do the same for molecule in molsdf - out=pybel.Outputfile('sdf', outsdf, overwrite=True) - molSupp = pybel.readfile("sdf", molsdf) - ff = pybel.ob.OBForceField_FindForceField('MMFF94') - for i,mol in enumerate(molSupp): - print "## Molecule %i"%(i+1), - mol.OBMol.DeleteNonPolarHydrogens() - molMatchAllIds = smarts.findall(mol) - numMatchs = len(molMatchAllIds) - - if numMatchs == 0: - print "No_Match", - continue - elif numMatchs ==1: - print "Match", - elif numMatchs > 1: - print "Multiple_Match SMART Matches for this molecule (%d)"%numMatchs, - - # If more than one match, write an output of the same molecule for each match - # Start a default bestcoord and rmsd for later looping for each pose - bestCoordPerMatch = [[0 for i in range(numMatchs)] for i in range(numRefMatchs)] - bestRMSPerMatch = [[999 for i in range(numMatchs)] for i in range(numRefMatchs)] - - # Will do a randomrotorsearch to find conformer with the lower rmsd when superposing - # At least 20 when possible - #ff.Setup(mol.OBMol) - #numats = mol.OBMol.NumAtoms() - #numrot = mol.OBMol.NumRotors() - #print "Atoms: %i, Rotors: %i"%(numats, numrot) - #geomopt = 300 - #genconf = 100 - # increase iterations if bigger molecule or bigger number of rotatable bonds - # for allowing better sampling - #if numats > 40 and numrot > 5: - # geomopt = 300 - # genconf = 150 - #if numats > 55 and numrot > 7: - # genconf = 100 - # geomopt = 500 - #print "\tDoing conformational search with WeightedRotorSearch (%i, %i)..."%(genconf, geomopt), - #ff.SteepestDescent(500, 1.0e-4) - #ff.WeightedRotorSearch(genconf,geomopt) - #ff.ConjugateGradients(500, 1.0e-6) - #ff.GetConformers(mol.OBMol) - #numconf = mol.OBMol.NumConformers() - numconf = 1 - #print "%i conformers generated"%numconf - if numconf > 1: - # Doing conf search - #for i in range(numconf): - # mol.OBMol.SetConformer(i) - # confCoords = takeCoords(mol) - # print 'coord:',confCoords[0,:] - # - # for imatch, molMatchIds in enumerate(molMatchAllIds): - # molMatchIndx = npy.array(molMatchIds) - 1 - # confMatchCoords = npy.take(confCoords, molMatchIndx, axis=0) - # - # # Align: Get rotation matrix between the two sets of coords - # # Apply rotation to the whole target molecule - # rotMat, targetCentroid, refCentroid, rmsd = superpose3D(confMatchCoords, refMatchCoords, returnRotMat=True) - # if rmsd < bestRMSPerMatch[imatch]: - # newcoords = npy.dot((confCoords - targetCentroid), rotMat) + refCentroid - # bestRMSPerMatch[imatch] = rmsd - # bestCoordPerMatch[imatch] = newcoords - # #if bestrms < 0.01: break - pass - else: - molCoords = takeCoords(mol) - for imatch, molMatchIds in enumerate(molMatchAllIds): - # loop in each matching way for the input molecule - molMatchIndx = npy.array(molMatchIds) - 1 - molMatchCoords = npy.take(molCoords, molMatchIndx, axis=0) - - # Loop over the reference matches - # Align: Get rotation matrix between the two sets of coords - # Apply rotation to the whole target molecule - for ir, refMatchCoord in enumerate(refMatchCoords): - rotMat, targetCentroid, refCentroid, rmsd = superpose3D(molMatchCoords, refMatchCoord, returnRotMat=True) - if rmsd < bestRMSPerMatch[ir][imatch]: - newcoords = npy.dot((molCoords - targetCentroid), rotMat) + refCentroid - bestRMSPerMatch[ir][imatch] = rmsd - bestCoordPerMatch[ir][imatch] = newcoords - - # Finally update molecule coordinates with the best matching coordinates found - # change molecule coordinates, set TETHERED ATOMS property and save - for imatch in range(numMatchs): - for irefmatch in range(numRefMatchs): - bestCoord = bestCoordPerMatch[irefmatch][imatch] - bestRMS = bestRMSPerMatch[irefmatch][imatch] - print "\tBest RMSD reached (match %d, refmatch %d): %s"%(imatch, irefmatch, bestRMS) - molMatchID = molMatchAllIds[imatch] - updateCoords(mol, bestCoord) - newData = pybel.ob.OBPairData() - newData.SetAttribute("TETHERED ATOMS") - newData.SetValue(prepareAtomString(molMatchID)) - - mol.OBMol.DeleteData("TETHERED ATOMS") # Remove Previous DATA - mol.OBMol.CloneData(newData) # Add new data - out.write(mol) - - out.close() - - print "DONE" - sys.stdout.close() - sys.stderr.close()
--- a/tools/rdock/bin/to_unix Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,32 +0,0 @@ -#! /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
--- a/tools/rdock/data/RbtElements.dat Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,121 +0,0 @@ -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
--- a/tools/rdock/data/cnx.rtf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,157 +0,0 @@ -*>>>>>>>>> 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/cnx.rtf#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::SP3) -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::SP3) -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 - -* 9 Dec 2002 (SJ) CNX atom types -* types with the same name but not necessarily with the same functionality -MASS 701 H 1.00800 H ! polar H (RBT::SP3) -MASS 702 HC 1.00800 H ! charged polar H ie in ARG,LYS (RBT::SP3) -MASS 703 HA 1.00800 H ! apolar H (RBT::SP3) -MASS 704 C 12.01100 C ! amide C (RBT::SP2) -MASS 705 CH1E 12.01100 C ! Alpha-carbons with one hydrogen (RBT::SP3) -MASS 706 CH2E 12.01100 C ! Carbon with two hydrogens (RBT::SP3) -MASS 707 CH3E 12.01100 C ! Carbon with three hydrogens (RBT::SP3) -MASS 708 CH2G 12.01100 C ! GLY alpha carbon (RBT::SP3) -MASS 709 CH2P 12.01100 C ! Gamma and delta carbons in prolin (RBT::SP3) -MASS 710 C5W 12.01100 C ! TRP gamma carbon in pyrrole ring (RBT::SP2) -MASS 711 CW 12.01100 C ! TRP CD2 and CE2 at the fuse of the rings (RBT::SP2) -MASS 712 CR1E 12.01100 C ! PHE aromatic deltas epss and zeta (RBT::SP2) -MASS 713 C5 12.01100 C ! HIS gamma carbon (RBT::SP2) -MASS 714 CRH 12.01100 C ! HIS doubly protonated CE1 (RBT::SP2) -MASS 715 CR1H 12.01100 C ! HIS delta CD2 (RBT::SP2) -MASS 716 CRHH 12.01100 C ! HIS epsilon CE1 (RBT::SP2) -MASS 717 CF 12.01100 C ! PHE gamma carbon (RBT::SP2) -MASS 718 CY 12.01100 C ! TYR CG (RBT::SP2) -MASS 719 CY2 12.01100 C ! TYR CZ (RBT::SP2) -MASS 720 N 14.00700 N ! PRO N (RBT::TRI) -MASS 721 NR 14.00700 N ! HIS non-protonated ND1 (RBT::SP2) -MASS 722 NH1 14.00700 N ! amide N (RBT::TRI) -MASS 723 NH2 14.00700 N ! ammonium N (RBT::SP3) -MASS 724 NH3 14.00700 N ! charged N (RBT::SP3) -MASS 725 NC2 14.00700 N ! guanidinium charged N (RBT::TRI) -MASS 726 O 15.99900 O ! carbonyl oxygen (RBT::SP2) -MASS 727 OC 15.99900 O ! carboxylate oxygen (RBT::SP2) -MASS 728 OH1 15.99900 O ! hydroxyl oxygen (RBT::SP3) -MASS 729 SH1E 32.06000 S ! CYS SG (RBT::SP3) -MASS 730 SM 32.06000 S ! MET SD (RBT::SP3)
--- a/tools/rdock/data/filters/gpfilter295.filter Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,15 +0,0 @@ -+ * 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
--- a/tools/rdock/data/masses.rtf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,180 +0,0 @@ -* ... -* ... -* Copyright (c) 1986, 1987, 1988, 1989, 1990, 1991, 1992 -* Molecular Simulations Incorporated -* Confidential and Proprietary: All Rights Reserved -* ... -* .... -* TEMPLATE FOR CREATING CHARMm RTF file -* .... -* (%_m) replaced by first 4 characters of molecule name -* in QUANTA (if used) -* .. -* Build RTF for %m -* ... -* sorted alphabetically; metals follow organics -* Atom type numbers 201-229 are reserved for special QUANTA display atom types. -* Last current active number is 234. -* - 22 0 -MASS 7 B 10.81 B ! Boron -MASS 14 C 12.01100 C ! Carbonyl or Guanidinium carbon (RBT::SP2) -MASS 190 C3 12.01100 C ! Carbonyl carbon in 3-membered aliphatic ring (RBT::SP2) -MASS 192 C4 12.01100 C ! Carbonyl carbons in 4-membered aliphatic ring (RBT::SP2) -MASS 21 C5R 12.01100 C ! Aromatic carbon in a five membered ring (RBT::SP2) -MASS 23 C5RE 13.01900 C ! Extended aromatic carbon in five membered ring (RBT::SP2) -MASS 28 C5RP 12.01100 C ! for Aryl-Aryl bond between C5R rings (RBT::SP2) -MASS 189 C5RQ 12.01100 C ! for second Ar-Ar bond between C5RP rings (ortho) (RBT::SP2) -MASS 22 C6R 12.01100 C ! Aromatic carbon in a six membered ring (RBT::SP2) -MASS 24 C6RE 13.01900 C ! Extended aromatic carbon in six membered ring (RBT::SP2) -MASS 29 C6RP 12.01100 C ! for Aryl-Aryl bond between C6R rings (RBT::SP2) -MASS 194 C6RQ 12.01100 C ! Carbon of C6RP type ortho to C6RP pair (RBT::SP2) -MASS 230 CF1 12.01100 C ! Carbon with one Fluorine (RBT::SP3) -MASS 231 CF2 12.01100 C ! Carbon with two Fluorines (RBT::SP3) -MASS 232 CF3 12.01100 C ! Carbons with three Fluorines (RBT::SP3) -MASS 11 CH1E 13.01900 C ! Extended atom carbon with one hydrogen (RBT::SP3) -MASS 12 CH2E 14.02700 C ! Extended atom carbon with two hydrogens (RBT::SP3) -MASS 13 CH3E 15.03500 C ! Extended atom carbon with three hydrogens (RBT::SP3) -MASS 15 CM 12.01100 C ! Carbonmonoxide, or other triply bonded, carbon (RBT::SP) -MASS 199 CP3 12.01100 C ! Carbon on nitrogen in proline ring (RBT::SP3) -MASS 197 CPH1 12.01100 C ! CG and CD2 carbons in histidine ring (RBT::SP2) -MASS 198 CPH2 12.01100 C ! CE1 carbon in histidine ring (RBT::SP2) -MASS 195 CQ66 12.01100 C ! Third adjacent pair of CR66 types in fused rings (RBT::SP2) -MASS 25 CR55 12.01100 C ! Aromatic carbon-merged five membered rings (RBT::SP2) -MASS 26 CR56 12.01100 C ! Aromatic carbon-merged five/six membered rings (RBT::SP2) -MASS 27 CR66 12.01100 C ! Aromatic carbon-merged six membered rings (RBT::SP2) -MASS 196 CS66 12.01100 C ! Second adjacent pair of CR66 types in fused rings (RBT::SP2) -MASS 10 CT 12.01100 C ! Aliphatic carbon (tetrahedral) (RBT::SP3) -MASS 191 CT3 12.01100 C ! in 3-membered aliphatic ring, usually tetrahedral (RBT::SP3) -MASS 193 CT4 12.01100 C ! in 4-membered aliphatic ring, usually tetrahedral (RBT::SP3) -MASS 16 CUA1 12.01100 C ! Carbon in double bond, first pair (RBT::SP2) -MASS 17 CUA2 12.01100 C ! Carbon in double bond, second conjugated pair (RBT::SP2) -MASS 20 CUA3 12.01100 C ! Carbon in double bond, third conjugated pair (RBT::SP2) -MASS 18 CUY1 12.01100 C ! Carbon in triple bond, first pair (RBT::SP) -MASS 19 CUY2 12.01100 C ! Carbon in triple bond, second conjugated pair (RBT::SP) -MASS 1 H 1.00800 H ! Hydrogen bonding hydrogen (neutral group) (RBT::SP3) -MASS 3 HA 1.00800 H ! Aliphatic or aromatic hydrogen (RBT::SP3) -MASS 2 HC 1.00800 H ! Hydrogen bonding hydrogen (charged group) (RBT::SP3) -MASS 9 HMU 1.00800 H ! Mu-bonded hydrogen for metals and boron-hydride (RBT::SP3) -MASS 8 HO 1.00800 H ! Hydrogen on an alcohol oxygen (RBT::SP3) -MASS 4 HT 1.00800 H ! TIPS3P water model hydrogen (RBT::SP3) -MASS 31 N 14.00670 N ! Nitrogen; planar-valence of 3, i.e. nitrile, etc. (RBT::TRI) -MASS 234 N3 14.00670 N ! Nitrogen in a three membered ring (RBT::SP3) -MASS 34 N5R 14.00670 N ! Nitrogen in a five membered aromatic ring (RBT::TRI) -MASS 30 N5RP 14.00670 N ! for Ar-Ar bond between five membered rings (RBT::TRI) -MASS 35 N6R 14.00670 N ! Nitrogen in a six membered aromatic ring (RBT::SP2) -MASS 39 N6RP 14.00670 N ! for Aryl-Aryl bond between six membered rings (RBT::SP2) -MASS 37 NC 14.00670 N ! Charged guanidinium-type nitrogen (RBT::TRI) -MASS 186 NC2 14.00670 N ! for neutral guanidinium group - Arg sidechain (RBT::SP2) -MASS 38 NO2 14.00670 N ! Nitrogen in nitro, or related, group (RBT::TRI) -MASS 32 NP 14.00670 N ! Nitrogen in peptide, amide, or related, group (RBT::TRI) -MASS 183 NR1 14.00670 N ! Protonated nitrogen in neutral histidine ring (RBT::TRI) -MASS 184 NR2 14.00670 N ! Unprotonated nitrogen in neutral histidine ring (RBT::SP2) -MASS 185 NR3 14.00670 N ! Nitrogens in charged histidine ring (RBT::SP2) -MASS 182 NR55 14.00670 N ! N at fused bond between two 5-membered aromatics (RBT::SP2) -MASS 180 NR56 14.00670 N ! N at fused bond between 5 and 6-membered aryls (RBT::SP2) -MASS 181 NR66 14.00670 N ! N at fused bond between two 6-membered aromatics (RBT::SP2) -MASS 36 NT 14.00670 N ! Nitrogen (tetrahedral), i.e. Amine, etc. (RBT::SP3) -MASS 33 NX 14.00670 N ! Proline nitrogen, or similar (RBT::TRI) -MASS 40 O 15.99940 O ! Carbonyl oxygen for amides, or related structures (RBT::SP2) -MASS 56 O2M 15.99940 O ! Oxygen in Si-O-Al or Al-O-Al bond (RBT::SP3) -MASS 52 O5R 15.99940 O ! Oxygen in 5 membered aromatic ring-radicals, etc. (RBT::SP3) -MASS 53 O6R 15.99940 O ! Oxygen in 6 membered aromatic ring-radicals, etc. (RBT::SP3) -MASS 41 OA 15.99940 O ! Carbonyl oxygen for aldehydes, or related (RBT::SP2) -MASS 51 OAC 15.99940 O ! Carbonyl oxygen for acids, or related (RBT::SP2) -MASS 43 OC 15.99940 O ! Charged oxygen (RBT::SP3) -MASS 50 OE 15.99940 O ! Ether oxygen / Acetal oxygen (RBT::SP3) -MASS 47 OH2 15.99940 O ! ST2 water model oxygen (RBT::SP3) -MASS 42 OK 15.99940 O ! Carbonyl oxygen for ketones, or related (RBT::SP2) -MASS 48 OM 15.99940 O ! Carbonmonoxide, or other triply bonded, oxygen -MASS 49 OS 15.99940 O ! Ester oxygen (RBT::TRI) -MASS 57 OSH 0.00000 O ! Massless O for zeolites, or related cage cmpds. -MASS 55 OSI 15.99940 O ! Oxygen in Si-O-Si bond (RBT::SP3) -MASS 45 OT 15.99940 O ! Hydroxyl oxygen (tetrahedral) or Ionizable acid (RBT::SP3) -MASS 46 OW 15.99940 O ! TIP3P water model oxygen (RBT::SP3) -MASS 64 P6R 30.9738 P ! Phosphorous in aromatic 6-membered ring (RBT::SP3) -MASS 61 PO3 30.9738 P ! Phosphorous bonded to three oxygens (RBT::SP2) -MASS 62 PO4 30.9738 P ! Phosphorous bonded to four oxygens (RBT::SP2) -MASS 60 PT 30.9738 P ! Phosphorous, general; usually tetrahedral (RBT::SP3) -MASS 63 PUA1 30.9738 P ! Phosphorous double bond -MASS 233 PUY1 30.9738 P ! Triple bonded phosphorus -MASS 72 S5R 32.0600 S ! Sulphur in a five membered aromatic ring (RBT::SP3) -MASS 73 S6R 32.0600 S ! Sulphur in a six membered aromatic ring (RBT::SP3) -MASS 74 SE 32.060 S ! Thioether sulphur (RBT::SP3) -MASS 71 SH1E 33.06800 S ! Extended atom sulphur with one hydrogen (RBT::SP3) -MASS 75 SK 32.060 S ! Thioketone sulphur (RBT::SP2) -MASS 76 SO1 32.0600 S ! Sulphur bonded to one oxygen (RBT::SP3) -MASS 77 SO2 32.0600 S ! Sulphur bonded to two oxygens (RBT::SP3) -MASS 78 SO3 32.0600 S ! Sulphur bonded to three oxygens (RBT::SP2) -MASS 79 SO4 32.0600 S ! Sulphur bonded to four oxygens (RBT::SP2) -MASS 70 ST 32.06000 S ! Sulphur, general; usually tetrahedral (RBT::SP3) -MASS 94 XBR 79.904 Br ! Bromine -MASS 93 XCL 35.45300 Cl ! Chlorine -MASS 92 XF 18.99840 F ! Fluorine -MASS 95 XI 126.9045 I ! Iodine -MASS 91 MAL 26.9815 Al ! ALuminum -MASS 6 MBE 9.01218 Be ! Beryllium -MASS 84 MCA 40.080 Ca ! Calcium -MASS 83 MK 39.098 K ! Potassium -MASS 80 MLI 6.941 Li ! Lithium -MASS 82 MMG 24.305 Mg ! Magnesium -MASS 81 MNA 22.9898 Na ! Sodium -MASS 90 MSI 28.0855 Si ! Silicon -MASS 177 MSIU 28.08550 Si ! Silicon when as double bond -MASS 86 MFE 55.85 Fe ! Iron -MASS 87 MZN 65.3800 Zn ! Zinc (Added DM 30/7/2001) - -* 4 Jan 1999 (DM) Added old types from -* /darius/dsk1/progs/insightII/insight97/data/xplor/toppar/topallhdg.pro -* just to keep rbscore happy. The numeric force field types are ficticious -* and will not be recognised by Charmm -MASS 301 CX 12.011 C ! (RBT::SP2) -MASS 302 CW 12.011 C ! (RBT::SP2) -MASS 303 CN 12.011 C ! (RBT::SP2) -MASS 304 CA 12.011 C ! (RBT::SP2) -MASS 305 CB 12.011 C ! (RBT::SP2) -MASS 306 CC 12.011 C ! (RBT::SP2) -MASS 307 CV 12.011 C ! (RBT::SP2) -MASS 308 CR 12.011 C ! (RBT::SP2) -MASS 309 CP 12.011 C ! Proline carbon CG,CD (RBT::SP3) -MASS 310 NA 14.007 N ! (RBT::TRI) -MASS 311 NB 14.007 N ! (RBT::TRI) -MASS 312 NH1 14.007 N ! (RBT::TRI) -MASS 313 NH2 14.007 N ! (RBT::TRI) -MASS 314 NH3 14.007 N ! (RBT::SP3) -MASS 315 OH 15.999 O ! (RBT::SP3) -MASS 316 S 32.060 S ! (RBT::SP3) - -* 4 Jan 1999 (DM) Added old types from -* /darius/dsk1/progs/insightII/insight97/data/xplor/toppar/topallhdg.dna -* just to keep rbscore happy. The numeric force field types are ficticious -* and will not be recognised by Charmm -MASS 400 H2 1.00800 H ! (RBT::SP3) -MASS 401 CH 12.01100 C ! (RBT::SP3) -MASS 402 C2 12.01100 C ! (RBT::SP3) -MASS 403 CE 12.01100 C ! (RBT::SP2) -MASS 404 CF 12.01100 C ! (RBT::SP2) -MASS 405 CS 12.01100 C ! (RBT::SP2) -MASS 406 N2 14.00670 N ! (RBT::TRI) Corrected DM 23/8/1999 -MASS 407 NS 14.00670 N ! (RBT::TRI) -MASS 408 NH2E 16.02270 N ! (RBT::SP3) -MASS 409 O2 15.99940 O ! (RBT::SP3) -MASS 411 SD 22.98980 Na ! -MASS 412 P 30.97400 P ! (RBT::SP3) -MASS 413 BR 79.90400 Br ! -MASS 414 MG 24.30500 Mg ! - -* 8 Jun 1999 (DM) Added types to keep wtTARrbt158.psf happy -MASS 450 HE 1.00800 H ! (RBT::SP3) - -* 18 Jan 2001 (DM) Dummy atom type -MASS 666 DUM 0.00000 DU ! Dummy atom - -* Charmm 27 additions -MASS 5 H 1.00800 H ! Nonpolar H prom charmm27 all-atom FF (RBT::SP3) -MASS 54 HG 1.00800 H ! Nonpolar H prom charmm27 all-atom FF (RBT::SP3) -MASS 58 NE 14.00670 N ! charmm27 N - -RESI XXXX 0.0 - -END
--- a/tools/rdock/data/pmf/CFBr.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CFC0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CFC3.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CFCF.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CFCL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CFCN.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CFCO.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CFCP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CFCW.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.9372 - 1.400 2.7472 - 1.600 2.5710 - 1.800 2.5488 - 2.000 2.6887 - 2.200 2.8260 - 2.400 2.8428 - 2.600 2.7085 - 2.800 2.7351 - 3.000 2.4089 - 3.200 2.0655 - 3.400 1.5359 - 3.600 0.9015 - 3.800 0.3403 - 4.000 0.0511 - 4.200 -0.0165 - 4.400 -0.0620 - 4.600 -0.1104 - 4.800 -0.1166 - 5.000 -0.1414 - 5.200 -0.1352 - 5.400 -0.1289 - 5.600 -0.1095 - 5.800 -0.0921 - 6.000 -0.0763 - 6.200 -0.0643 - 6.400 -0.0426 - 6.600 -0.0161 - 6.800 -0.0150 - 7.000 -0.0232 - 7.200 -0.0258 - 7.400 -0.0286 - 7.600 -0.0302 - 7.800 -0.0342 - 8.000 -0.0348 - 8.200 -0.0303 - 8.400 -0.0192 - 8.600 -0.0102 - 8.800 -0.0076 - 9.000 -0.0142 - 9.200 -0.0176 - 9.400 -0.0238 - 9.600 -0.0277 - 9.800 -0.0233 -10.000 -0.0183 -10.200 -0.0174 -10.400 -0.0093 -10.600 -0.0052 -10.800 0.0011 -11.000 0.0045 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CFF_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9258 - 2.200 3.0754 - 2.400 3.1929 - 2.600 2.9896 - 2.800 2.3977 - 3.000 1.5497 - 3.200 0.6644 - 3.400 -0.0247 - 3.600 -0.3523 - 3.800 -0.3267 - 4.000 -0.3610 - 4.200 -0.3042 - 4.400 -0.2130 - 4.600 -0.2167 - 4.800 -0.2907 - 5.000 -0.3624 - 5.200 -0.3845 - 5.400 -0.3160 - 5.600 -0.1650 - 5.800 -0.0747 - 6.000 -0.0804 - 6.200 -0.0793 - 6.400 -0.0793 - 6.600 -0.0472 - 6.800 -0.0223 - 7.000 0.0335 - 7.200 0.0736 - 7.400 0.0726 - 7.600 0.1142 - 7.800 0.1227 - 8.000 0.1099 - 8.200 0.0781 - 8.400 0.0153 - 8.600 0.0013 - 8.800 0.0097 - 9.000 0.0301 - 9.200 0.0544 - 9.400 0.0598 - 9.600 0.0500 - 9.800 0.0204 -10.000 0.0147 -10.200 0.0023 -10.400 -0.0108 -10.600 -0.0215 -10.800 0.0023 -11.000 0.0206 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CFFe.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CFHL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9728 - 1.600 3.0057 - 1.800 3.0786 - 2.000 3.0682 - 2.200 2.8035 - 2.400 2.3058 - 2.600 1.6113 - 2.800 0.9010 - 3.000 0.3724 - 3.200 0.1115 - 3.400 -0.0097 - 3.600 -0.0658 - 3.800 -0.0991 - 4.000 -0.1009 - 4.200 -0.1403 - 4.400 -0.1356 - 4.600 -0.1231 - 4.800 -0.0986 - 5.000 -0.0735 - 5.200 -0.0637 - 5.400 -0.0632 - 5.600 -0.0598 - 5.800 -0.0582 - 6.000 -0.0396 - 6.200 -0.0276 - 6.400 -0.0093 - 6.600 -0.0071 - 6.800 -0.0172 - 7.000 -0.0216 - 7.200 -0.0251 - 7.400 -0.0243 - 7.600 -0.0158 - 7.800 -0.0143 - 8.000 -0.0167 - 8.200 -0.0253 - 8.400 -0.0330 - 8.600 -0.0262 - 8.800 -0.0198 - 9.000 -0.0096 - 9.200 0.0042 - 9.400 0.0080 - 9.600 0.0066 - 9.800 -0.0024 -10.000 -0.0137 -10.200 -0.0170 -10.400 -0.0177 -10.600 -0.0132 -10.800 -0.0097 -11.000 -0.0128 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CFMg.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CFMn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CFN0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CFNA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.8965 - 2.800 3.1493 - 3.000 3.2256 - 3.200 2.8780 - 3.400 2.1329 - 3.600 1.3500 - 3.800 0.6266 - 4.000 0.2428 - 4.200 0.1995 - 4.400 0.3710 - 4.600 0.1256 - 4.800 -0.0419 - 5.000 -0.1397 - 5.200 -0.1416 - 5.400 -0.2155 - 5.600 -0.1478 - 5.800 -0.0930 - 6.000 -0.0357 - 6.200 -0.0626 - 6.400 -0.0124 - 6.600 -0.0199 - 6.800 0.0203 - 7.000 0.0156 - 7.200 0.0752 - 7.400 0.1002 - 7.600 0.0864 - 7.800 0.0615 - 8.000 0.0075 - 8.200 -0.0456 - 8.400 -0.0292 - 8.600 -0.0099 - 8.800 0.0460 - 9.000 0.0524 - 9.200 0.0156 - 9.400 -0.0078 - 9.600 -0.0556 - 9.800 -0.0627 -10.000 -0.0702 -10.200 -0.0334 -10.400 -0.0533 -10.600 -0.0349 -10.800 -0.0226 -11.000 -0.0247 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CFNC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CFND.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CFNP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CFNR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CFNS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CFOA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CFOC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9998 - 1.800 2.9774 - 2.000 3.0066 - 2.200 3.0516 - 2.400 3.0584 - 2.600 2.8807 - 2.800 2.4248 - 3.000 1.7349 - 3.200 0.9744 - 3.400 0.3534 - 3.600 0.0011 - 3.800 -0.1280 - 4.000 -0.0935 - 4.200 -0.0512 - 4.400 -0.0495 - 4.600 -0.0695 - 4.800 -0.0938 - 5.000 -0.1083 - 5.200 -0.0972 - 5.400 -0.0617 - 5.600 -0.0325 - 5.800 -0.0311 - 6.000 -0.0303 - 6.200 -0.0186 - 6.400 -0.0131 - 6.600 -0.0081 - 6.800 -0.0080 - 7.000 -0.0096 - 7.200 -0.0183 - 7.400 -0.0341 - 7.600 -0.0350 - 7.800 -0.0321 - 8.000 -0.0250 - 8.200 -0.0140 - 8.400 -0.0068 - 8.600 -0.0008 - 8.800 -0.0055 - 9.000 -0.0086 - 9.200 -0.0074 - 9.400 -0.0108 - 9.600 -0.0058 - 9.800 0.0028 -10.000 0.0018 -10.200 0.0035 -10.400 0.0009 -10.600 0.0019 -10.800 0.0018 -11.000 -0.0023 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CFOD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9935 - 1.600 2.9775 - 1.800 3.0765 - 2.000 2.9968 - 2.200 2.9124 - 2.400 2.7504 - 2.600 2.4770 - 2.800 2.0540 - 3.000 1.5215 - 3.200 0.9538 - 3.400 0.4381 - 3.600 0.0363 - 3.800 -0.0113 - 4.000 -0.0267 - 4.200 0.0162 - 4.400 0.0052 - 4.600 -0.0483 - 4.800 -0.0999 - 5.000 -0.1168 - 5.200 -0.0965 - 5.400 -0.0605 - 5.600 -0.0138 - 5.800 0.0205 - 6.000 0.0351 - 6.200 0.0454 - 6.400 0.0388 - 6.600 0.0185 - 6.800 0.0105 - 7.000 0.0034 - 7.200 0.0080 - 7.400 0.0047 - 7.600 0.0026 - 7.800 0.0020 - 8.000 0.0032 - 8.200 0.0112 - 8.400 0.0150 - 8.600 0.0078 - 8.800 0.0017 - 9.000 -0.0078 - 9.200 -0.0034 - 9.400 -0.0075 - 9.600 -0.0182 - 9.800 -0.0215 -10.000 -0.0242 -10.200 -0.0260 -10.400 -0.0213 -10.600 -0.0195 -10.800 -0.0192 -11.000 -0.0250 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CFOE.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9535 - 1.800 3.0756 - 2.000 3.0651 - 2.200 2.9273 - 2.400 2.7155 - 2.600 2.3622 - 2.800 1.8856 - 3.000 1.3083 - 3.200 0.7917 - 3.400 0.3705 - 3.600 -0.0568 - 3.800 -0.1641 - 4.000 -0.1708 - 4.200 -0.1701 - 4.400 -0.1548 - 4.600 -0.1397 - 4.800 -0.1027 - 5.000 -0.0762 - 5.200 -0.0325 - 5.400 -0.0060 - 5.600 -0.0175 - 5.800 -0.0444 - 6.000 -0.0596 - 6.200 -0.0357 - 6.400 0.0016 - 6.600 0.0417 - 6.800 0.0578 - 7.000 0.0564 - 7.200 0.0394 - 7.400 0.0191 - 7.600 0.0162 - 7.800 0.0101 - 8.000 -0.0027 - 8.200 -0.0108 - 8.400 -0.0149 - 8.600 -0.0248 - 8.800 -0.0250 - 9.000 -0.0184 - 9.200 -0.0174 - 9.400 -0.0214 - 9.600 -0.0265 - 9.800 -0.0235 -10.000 -0.0226 -10.200 -0.0228 -10.400 -0.0249 -10.600 -0.0187 -10.800 -0.0055 -11.000 0.0069 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CFOR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9191 - 2.400 3.0840 - 2.600 3.2100 - 2.800 2.9856 - 3.000 2.3360 - 3.200 1.4215 - 3.400 0.5181 - 3.600 -0.2116 - 3.800 -0.4808 - 4.000 -0.4152 - 4.200 -0.4025 - 4.400 -0.3399 - 4.600 -0.1787 - 4.800 0.0227 - 5.000 0.1976 - 5.200 0.3051 - 5.400 0.3792 - 5.600 0.3008 - 5.800 0.1842 - 6.000 0.0236 - 6.200 -0.0259 - 6.400 -0.0333 - 6.600 -0.0159 - 6.800 -0.0086 - 7.000 -0.0053 - 7.200 -0.0264 - 7.400 -0.0412 - 7.600 -0.0558 - 7.800 -0.0662 - 8.000 -0.0913 - 8.200 -0.0627 - 8.400 -0.0335 - 8.600 -0.0103 - 8.800 -0.0131 - 9.000 -0.0335 - 9.200 -0.0563 - 9.400 -0.0397 - 9.600 -0.0400 - 9.800 -0.0298 -10.000 -0.0250 -10.200 0.0186 -10.400 0.0270 -10.600 0.0359 -10.800 0.0548 -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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--- a/tools/rdock/data/pmf/CFP_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9732 - 2.200 3.0344 - 2.400 3.0379 - 2.600 2.9957 - 2.800 2.8455 - 3.000 2.5460 - 3.200 2.1300 - 3.400 1.6318 - 3.600 1.1139 - 3.800 0.6616 - 4.000 0.2316 - 4.200 -0.0147 - 4.400 -0.1426 - 4.600 -0.1303 - 4.800 -0.0612 - 5.000 -0.0180 - 5.200 0.0224 - 5.400 0.0550 - 5.600 0.0425 - 5.800 0.0582 - 6.000 0.0993 - 6.200 0.1418 - 6.400 0.1405 - 6.600 0.1455 - 6.800 0.1476 - 7.000 0.1073 - 7.200 0.0632 - 7.400 0.0438 - 7.600 0.0230 - 7.800 -0.0121 - 8.000 -0.0511 - 8.200 -0.0614 - 8.400 -0.0788 - 8.600 -0.0936 - 8.800 -0.0906 - 9.000 -0.0807 - 9.200 -0.0716 - 9.400 -0.0677 - 9.600 -0.0444 - 9.800 -0.0264 -10.000 -0.0105 -10.200 -0.0177 -10.400 -0.0251 -10.600 -0.0278 -10.800 -0.0367 -11.000 -0.0381 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CFSA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CFSD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CFV_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CFZn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNBr.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNC0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNC3.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNCF.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNCL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNCN.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9124 - 2.000 3.2189 - 2.200 2.9529 - 2.400 2.8730 - 2.600 2.5237 - 2.800 2.2156 - 3.000 1.8161 - 3.200 1.2861 - 3.400 0.7773 - 3.600 0.2348 - 3.800 -0.3993 - 4.000 -0.3456 - 4.200 -0.5131 - 4.400 -0.3892 - 4.600 -0.4995 - 4.800 -0.5451 - 5.000 -0.5628 - 5.200 -0.5644 - 5.400 -0.4714 - 5.600 -0.3596 - 5.800 -0.2013 - 6.000 -0.0495 - 6.200 0.0651 - 6.400 0.1099 - 6.600 0.0783 - 6.800 0.0618 - 7.000 0.0554 - 7.200 0.0374 - 7.400 0.0287 - 7.600 0.0162 - 7.800 0.0059 - 8.000 0.0342 - 8.200 0.0651 - 8.400 0.0696 - 8.600 0.0614 - 8.800 0.0627 - 9.000 0.1245 - 9.200 0.1512 - 9.400 0.1735 - 9.600 0.1441 - 9.800 0.0551 -10.000 0.0106 -10.200 -0.0074 -10.400 -0.0126 -10.600 -0.0132 -10.800 -0.0485 -11.000 -0.0462 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CNCO.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9159 - 1.800 3.2102 - 2.000 2.9715 - 2.200 2.9077 - 2.400 2.3696 - 2.600 2.2402 - 2.800 2.1717 - 3.000 1.9767 - 3.200 1.7102 - 3.400 1.1985 - 3.600 0.1795 - 3.800 -0.3639 - 4.000 -0.9628 - 4.200 -0.8895 - 4.400 -1.1668 - 4.600 -1.1271 - 4.800 -0.9011 - 5.000 -0.7572 - 5.200 -0.6000 - 5.400 -0.4196 - 5.600 -0.3043 - 5.800 -0.2504 - 6.000 -0.2173 - 6.200 -0.1596 - 6.400 -0.2350 - 6.600 -0.3502 - 6.800 -0.3726 - 7.000 -0.3060 - 7.200 -0.2217 - 7.400 -0.1253 - 7.600 -0.0803 - 7.800 -0.0770 - 8.000 -0.0598 - 8.200 0.0310 - 8.400 0.0997 - 8.600 0.0977 - 8.800 0.0569 - 9.000 0.0789 - 9.200 0.1034 - 9.400 0.1521 - 9.600 0.2353 - 9.800 0.3064 -10.000 0.3180 -10.200 0.3424 -10.400 0.3830 -10.600 0.3823 -10.800 0.3388 -11.000 0.3072 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CNCP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9174 - 2.200 3.1286 - 2.400 3.1446 - 2.600 2.9013 - 2.800 2.3898 - 3.000 1.7284 - 3.200 1.0980 - 3.400 0.6035 - 3.600 0.3126 - 3.800 0.1701 - 4.000 -0.1822 - 4.200 -0.3413 - 4.400 -0.4886 - 4.600 -0.5850 - 4.800 -0.6257 - 5.000 -0.6269 - 5.200 -0.5722 - 5.400 -0.4828 - 5.600 -0.4253 - 5.800 -0.3953 - 6.000 -0.3462 - 6.200 -0.2847 - 6.400 -0.2410 - 6.600 -0.2268 - 6.800 -0.2240 - 7.000 -0.1982 - 7.200 -0.1625 - 7.400 -0.1084 - 7.600 -0.0826 - 7.800 -0.0893 - 8.000 -0.1001 - 8.200 -0.0795 - 8.400 -0.0519 - 8.600 0.0049 - 8.800 0.0447 - 9.000 0.0618 - 9.200 0.0796 - 9.400 0.1085 - 9.600 0.1211 - 9.800 0.1284 -10.000 0.1183 -10.200 0.1081 -10.400 0.0950 -10.600 0.1079 -10.800 0.1358 -11.000 0.1448 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CNCW.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9130 - 1.800 3.2175 - 2.000 3.0483 - 2.200 2.6035 - 2.400 2.6011 - 2.600 2.4725 - 2.800 2.2521 - 3.000 1.9615 - 3.200 1.5533 - 3.400 0.9828 - 3.600 0.0696 - 3.800 -0.0577 - 4.000 -0.0706 - 4.200 -0.4118 - 4.400 -0.4568 - 4.600 -0.5744 - 4.800 -0.6641 - 5.000 -0.7176 - 5.200 -0.6782 - 5.400 -0.5261 - 5.600 -0.4429 - 5.800 -0.3543 - 6.000 -0.2630 - 6.200 -0.2258 - 6.400 -0.2368 - 6.600 -0.2525 - 6.800 -0.2100 - 7.000 -0.1411 - 7.200 -0.0787 - 7.400 -0.0495 - 7.600 -0.0622 - 7.800 -0.1240 - 8.000 -0.1651 - 8.200 -0.1031 - 8.400 -0.0360 - 8.600 0.0309 - 8.800 0.0371 - 9.000 0.0482 - 9.200 0.0450 - 9.400 0.0766 - 9.600 0.1296 - 9.800 0.1792 -10.000 0.1794 -10.200 0.1265 -10.400 0.0814 -10.600 0.0919 -10.800 0.1054 -11.000 0.1378 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CNF_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNFe.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNHL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9070 - 1.800 3.1339 - 2.000 3.1738 - 2.200 2.9234 - 2.400 2.3094 - 2.600 1.4689 - 2.800 0.6410 - 3.000 -0.0250 - 3.200 -0.2934 - 3.400 -0.2731 - 3.600 -0.4271 - 3.800 -0.3910 - 4.000 -0.4258 - 4.200 -0.4501 - 4.400 -0.4750 - 4.600 -0.4714 - 4.800 -0.3418 - 5.000 -0.2851 - 5.200 -0.2898 - 5.400 -0.2962 - 5.600 -0.2940 - 5.800 -0.2344 - 6.000 -0.1858 - 6.200 -0.1510 - 6.400 -0.1491 - 6.600 -0.1809 - 6.800 -0.1736 - 7.000 -0.1484 - 7.200 -0.1619 - 7.400 -0.1404 - 7.600 -0.0984 - 7.800 -0.0398 - 8.000 -0.0241 - 8.200 -0.0282 - 8.400 -0.0427 - 8.600 -0.0336 - 8.800 -0.0109 - 9.000 0.0088 - 9.200 0.0082 - 9.400 -0.0030 - 9.600 -0.0149 - 9.800 0.0175 -10.000 0.0337 -10.200 0.0578 -10.400 0.0730 -10.600 0.0725 -10.800 0.0756 -11.000 0.0614 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CNMg.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNMn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNN0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNNA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNNC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNND.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNNP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9047 - 2.400 3.1311 - 2.600 3.1967 - 2.800 2.9097 - 3.000 2.2745 - 3.200 1.4406 - 3.400 0.5252 - 3.600 -0.1911 - 3.800 -0.5157 - 4.000 -0.5004 - 4.200 -0.6692 - 4.400 -0.5672 - 4.600 -0.4271 - 4.800 -0.3198 - 5.000 -0.3156 - 5.200 -0.3115 - 5.400 -0.3196 - 5.600 -0.2819 - 5.800 -0.2542 - 6.000 -0.0761 - 6.200 0.0297 - 6.400 0.0965 - 6.600 0.0867 - 6.800 0.0401 - 7.000 -0.0454 - 7.200 -0.1241 - 7.400 -0.1702 - 7.600 -0.1599 - 7.800 -0.2327 - 8.000 -0.2398 - 8.200 -0.1899 - 8.400 -0.1237 - 8.600 -0.0398 - 8.800 0.0050 - 9.000 -0.0050 - 9.200 -0.0528 - 9.400 -0.0484 - 9.600 0.0034 - 9.800 0.0382 -10.000 0.0057 -10.200 0.0022 -10.400 0.0203 -10.600 0.0895 -10.800 0.1358 -11.000 0.1751 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CNNR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9277 - 2.200 3.0957 - 2.400 3.1346 - 2.600 2.9605 - 2.800 2.5063 - 3.000 1.7530 - 3.200 0.9040 - 3.400 0.1586 - 3.600 -0.3348 - 3.800 -0.5490 - 4.000 -0.7525 - 4.200 -0.6980 - 4.400 -0.5842 - 4.600 -0.4451 - 4.800 -0.3241 - 5.000 -0.3274 - 5.200 -0.3536 - 5.400 -0.3246 - 5.600 -0.2564 - 5.800 -0.1464 - 6.000 -0.0521 - 6.200 -0.0047 - 6.400 -0.0128 - 6.600 0.0003 - 6.800 0.0255 - 7.000 0.0755 - 7.200 0.1296 - 7.400 0.1632 - 7.600 0.1562 - 7.800 0.1548 - 8.000 0.0877 - 8.200 0.0031 - 8.400 -0.0444 - 8.600 -0.0151 - 8.800 0.0060 - 9.000 0.0323 - 9.200 0.0837 - 9.400 0.0901 - 9.600 0.0679 - 9.800 0.0567 -10.000 0.0493 -10.200 -0.0068 -10.400 -0.0405 -10.600 -0.0327 -10.800 -0.0063 -11.000 0.0125 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CNNS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNOA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNOC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNOD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNOE.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNOR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNOS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNP_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNSA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNSD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNV_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CNZn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/COBr.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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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--- a/tools/rdock/data/pmf/COC3.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/COCF.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9371 - 1.600 3.0721 - 1.800 3.1376 - 2.000 2.9975 - 2.200 2.5360 - 2.400 1.7839 - 2.600 1.0325 - 2.800 0.4488 - 3.000 0.1573 - 3.200 0.1960 - 3.400 0.1548 - 3.600 0.1448 - 3.800 0.0392 - 4.000 -0.0924 - 4.200 -0.2351 - 4.400 -0.3652 - 4.600 -0.3600 - 4.800 -0.2533 - 5.000 -0.1711 - 5.200 -0.1155 - 5.400 -0.0963 - 5.600 -0.1050 - 5.800 -0.1574 - 6.000 -0.1371 - 6.200 -0.1070 - 6.400 -0.0722 - 6.600 -0.0504 - 6.800 -0.0490 - 7.000 -0.0330 - 7.200 -0.0722 - 7.400 -0.0954 - 7.600 -0.0752 - 7.800 -0.0795 - 8.000 -0.0755 - 8.200 -0.0722 - 8.400 -0.0660 - 8.600 -0.0580 - 8.800 -0.0824 - 9.000 -0.0768 - 9.200 -0.0722 - 9.400 -0.0261 - 9.600 0.0384 - 9.800 0.0996 -10.000 0.1298 -10.200 0.1059 -10.400 0.0499 -10.600 0.0126 -10.800 0.0218 -11.000 0.0670 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/COCL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/COCN.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/COCO.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/COCP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/COCW.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/COF_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/COFe.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/COHL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/COMg.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/COMn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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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--- a/tools/rdock/data/pmf/CONA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CONC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/COND.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CONP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.8715 - 1.800 3.3212 - 2.000 2.9731 - 2.200 2.7076 - 2.400 2.3577 - 2.600 1.8627 - 2.800 1.3828 - 3.000 1.0011 - 3.200 0.5658 - 3.400 0.1900 - 3.600 -0.3457 - 3.800 0.0766 - 4.000 0.0002 - 4.200 -0.1306 - 4.400 -0.3821 - 4.600 -0.7176 - 4.800 -0.8621 - 5.000 -0.6096 - 5.200 -0.3384 - 5.400 -0.2026 - 5.600 -0.1967 - 5.800 -0.1358 - 6.000 -0.0969 - 6.200 -0.0208 - 6.400 0.0133 - 6.600 -0.0136 - 6.800 -0.0605 - 7.000 -0.0806 - 7.200 -0.0535 - 7.400 -0.0384 - 7.600 -0.0765 - 7.800 -0.0862 - 8.000 -0.1581 - 8.200 -0.1227 - 8.400 -0.0519 - 8.600 0.0348 - 8.800 0.1272 - 9.000 0.1284 - 9.200 0.0755 - 9.400 -0.0008 - 9.600 -0.0534 - 9.800 -0.0104 -10.000 0.0311 -10.200 0.0911 -10.400 0.1281 -10.600 0.1389 -10.800 0.1202 -11.000 0.0704 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CONR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9128 - 1.600 3.2181 - 1.800 2.9445 - 2.000 2.8489 - 2.200 2.6647 - 2.400 2.1620 - 2.600 1.5748 - 2.800 1.0575 - 3.000 0.5369 - 3.200 -0.0318 - 3.400 -0.7683 - 3.600 -0.7282 - 3.800 -0.9237 - 4.000 -0.7876 - 4.200 -0.4140 - 4.400 -0.1982 - 4.600 -0.1544 - 4.800 -0.0980 - 5.000 -0.0827 - 5.200 -0.1557 - 5.400 -0.2746 - 5.600 -0.2943 - 5.800 -0.2565 - 6.000 -0.2083 - 6.200 -0.1518 - 6.400 -0.1181 - 6.600 -0.1856 - 6.800 -0.2003 - 7.000 -0.1798 - 7.200 -0.1639 - 7.400 -0.1088 - 7.600 -0.0602 - 7.800 0.0034 - 8.000 -0.0117 - 8.200 -0.0797 - 8.400 -0.1060 - 8.600 -0.0795 - 8.800 0.0205 - 9.000 0.0941 - 9.200 0.1023 - 9.400 0.0716 - 9.600 0.0291 - 9.800 0.0196 -10.000 0.0480 -10.200 0.0952 -10.400 0.1481 -10.600 0.1884 -10.800 0.2091 -11.000 0.1995 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CONS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.8675 - 2.000 3.1721 - 2.200 3.3302 - 2.400 2.8568 - 2.600 1.8441 - 2.800 0.7836 - 3.000 -0.2036 - 3.200 -0.8947 - 3.400 -0.9365 - 3.600 -0.6205 - 3.800 -0.5912 - 4.000 -0.6034 - 4.200 -0.3896 - 4.400 -0.1532 - 4.600 -0.1965 - 4.800 -0.1558 - 5.000 -0.2566 - 5.200 -0.3665 - 5.400 -0.2892 - 5.600 -0.1965 - 5.800 0.0366 - 6.000 0.1148 - 6.200 0.0383 - 6.400 -0.0596 - 6.600 -0.0762 - 6.800 0.1164 - 7.000 0.0479 - 7.200 -0.0109 - 7.400 -0.0331 - 7.600 -0.0967 - 7.800 -0.1262 - 8.000 -0.0712 - 8.200 -0.0817 - 8.400 -0.2037 - 8.600 -0.2334 - 8.800 -0.1401 - 9.000 -0.0045 - 9.200 0.2585 - 9.400 0.4733 - 9.600 0.3915 - 9.800 0.1707 -10.000 0.0044 -10.200 -0.0065 -10.400 0.1175 -10.600 0.2855 -10.800 0.2742 -11.000 0.2243 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/COOA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/COOC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9245 - 1.600 3.1889 - 1.800 2.9119 - 2.000 2.9515 - 2.200 2.7349 - 2.400 2.2215 - 2.600 1.5388 - 2.800 0.7844 - 3.000 0.0588 - 3.200 -0.4857 - 3.400 -0.8218 - 3.600 -0.4078 - 3.800 -0.4491 - 4.000 -0.2208 - 4.200 -0.1664 - 4.400 -0.1649 - 4.600 -0.1483 - 4.800 -0.0470 - 5.000 0.0135 - 5.200 -0.0139 - 5.400 -0.0695 - 5.600 -0.1327 - 5.800 -0.1790 - 6.000 -0.1268 - 6.200 -0.1550 - 6.400 -0.1278 - 6.600 -0.0948 - 6.800 -0.0504 - 7.000 -0.0603 - 7.200 -0.0439 - 7.400 -0.0097 - 7.600 -0.0089 - 7.800 -0.0191 - 8.000 -0.0625 - 8.200 -0.1112 - 8.400 -0.1400 - 8.600 -0.1359 - 8.800 -0.0758 - 9.000 -0.0235 - 9.200 0.0295 - 9.400 0.0392 - 9.600 0.0382 - 9.800 0.0223 -10.000 -0.0037 -10.200 -0.0037 -10.400 0.0019 -10.600 0.0224 -10.800 0.0748 -11.000 0.1083 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/COOD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/COOE.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/COOR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/COOS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/COP_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9196 - 2.000 3.0770 - 2.200 3.2350 - 2.400 2.9813 - 2.600 2.3338 - 2.800 1.2985 - 3.000 0.4629 - 3.200 0.1260 - 3.400 0.2695 - 3.600 0.6025 - 3.800 0.5047 - 4.000 0.2248 - 4.200 -0.0320 - 4.400 -0.2813 - 4.600 -0.1774 - 4.800 -0.1348 - 5.000 -0.1526 - 5.200 -0.1768 - 5.400 -0.1484 - 5.600 -0.1059 - 5.800 -0.1395 - 6.000 -0.1484 - 6.200 -0.1002 - 6.400 -0.1129 - 6.600 -0.1234 - 6.800 -0.1286 - 7.000 -0.1143 - 7.200 -0.1286 - 7.400 -0.1300 - 7.600 -0.1192 - 7.800 -0.1705 - 8.000 -0.1779 - 8.200 -0.1799 - 8.400 -0.1343 - 8.600 -0.1223 - 8.800 -0.1060 - 9.000 -0.0807 - 9.200 -0.0711 - 9.400 -0.0459 - 9.600 -0.0072 - 9.800 -0.0559 -10.000 -0.0899 -10.200 -0.0484 -10.400 -0.0116 -10.600 0.0371 -10.800 0.0797 -11.000 0.1024 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/COSA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/COSD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/COV_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/COZn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CPBr.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CPC0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CPC3.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CPCF.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CPCL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CPCN.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CPCO.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CPCP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
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--- a/tools/rdock/data/pmf/CPF_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9362 - 2.200 3.0653 - 2.400 3.1874 - 2.600 2.9440 - 2.800 2.4454 - 3.000 1.8324 - 3.200 1.1826 - 3.400 0.6243 - 3.600 0.3740 - 3.800 0.3295 - 4.000 0.2661 - 4.200 0.2891 - 4.400 0.3920 - 4.600 0.3797 - 4.800 0.2744 - 5.000 0.2073 - 5.200 0.1321 - 5.400 0.0893 - 5.600 0.1441 - 5.800 0.1652 - 6.000 0.1846 - 6.200 0.1881 - 6.400 0.1274 - 6.600 0.0619 - 6.800 0.0050 - 7.000 0.0370 - 7.200 0.0353 - 7.400 -0.0191 - 7.600 -0.0778 - 7.800 -0.0755 - 8.000 -0.0241 - 8.200 0.0163 - 8.400 -0.0249 - 8.600 -0.0772 - 8.800 -0.1418 - 9.000 -0.1633 - 9.200 -0.1372 - 9.400 -0.1011 - 9.600 -0.0606 - 9.800 -0.0352 -10.000 -0.0327 -10.200 -0.0167 -10.400 -0.0350 -10.600 -0.0511 -10.800 -0.0483 -11.000 -0.0097 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CPFe.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CPHL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9994 - 1.600 2.9487 - 1.800 3.0504 - 2.000 3.1339 - 2.200 2.9992 - 2.400 2.5846 - 2.600 1.9450 - 2.800 1.2136 - 3.000 0.5729 - 3.200 0.2335 - 3.400 0.2048 - 3.600 0.1703 - 3.800 0.1651 - 4.000 0.1600 - 4.200 0.1276 - 4.400 0.0767 - 4.600 0.0733 - 4.800 0.1120 - 5.000 0.1291 - 5.200 0.1179 - 5.400 0.1018 - 5.600 0.0846 - 5.800 0.0660 - 6.000 0.0451 - 6.200 0.0346 - 6.400 0.0154 - 6.600 0.0156 - 6.800 0.0218 - 7.000 0.0243 - 7.200 0.0166 - 7.400 -0.0041 - 7.600 -0.0293 - 7.800 -0.0473 - 8.000 -0.0495 - 8.200 -0.0459 - 8.400 -0.0507 - 8.600 -0.0557 - 8.800 -0.0633 - 9.000 -0.0650 - 9.200 -0.0553 - 9.400 -0.0497 - 9.600 -0.0512 - 9.800 -0.0586 -10.000 -0.0582 -10.200 -0.0502 -10.400 -0.0424 -10.600 -0.0297 -10.800 -0.0247 -11.000 -0.0216 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CPMg.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CPMn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CPN0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CPNA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9015 - 1.800 3.2464 - 2.000 3.0547 - 2.200 2.5873 - 2.400 2.5535 - 2.600 2.1882 - 2.800 2.1629 - 3.000 2.2667 - 3.200 2.3707 - 3.400 2.1473 - 3.600 1.0281 - 3.800 0.9399 - 4.000 1.1974 - 4.200 1.2375 - 4.400 1.6155 - 4.600 1.3678 - 4.800 0.8237 - 5.000 0.2032 - 5.200 -0.0276 - 5.400 0.2359 - 5.600 0.1914 - 5.800 0.1381 - 6.000 0.1679 - 6.200 0.1248 - 6.400 0.1086 - 6.600 0.1012 - 6.800 0.0290 - 7.000 -0.0315 - 7.200 -0.0260 - 7.400 -0.0257 - 7.600 -0.0209 - 7.800 0.0126 - 8.000 0.0369 - 8.200 -0.0002 - 8.400 -0.0016 - 8.600 0.0035 - 8.800 -0.0110 - 9.000 -0.0691 - 9.200 -0.0932 - 9.400 -0.0932 - 9.600 -0.0566 - 9.800 0.0016 -10.000 0.0181 -10.200 0.0144 -10.400 -0.0353 -10.600 -0.0690 -10.800 -0.0650 -11.000 -0.0493 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CPNC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CPND.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9505 - 2.400 3.0588 - 2.600 3.0962 - 2.800 2.9795 - 3.000 2.6930 - 3.200 2.1230 - 3.400 1.3775 - 3.600 0.6333 - 3.800 0.1528 - 4.000 -0.0070 - 4.200 -0.0682 - 4.400 0.0582 - 4.600 0.1337 - 4.800 0.1093 - 5.000 0.0743 - 5.200 0.0445 - 5.400 0.0418 - 5.600 0.0298 - 5.800 0.0439 - 6.000 0.0547 - 6.200 0.0672 - 6.400 0.0941 - 6.600 0.1041 - 6.800 0.1241 - 7.000 0.1124 - 7.200 0.1027 - 7.400 0.0665 - 7.600 0.0315 - 7.800 0.0183 - 8.000 0.0137 - 8.200 0.0136 - 8.400 -0.0128 - 8.600 -0.0373 - 8.800 -0.0415 - 9.000 -0.0337 - 9.200 -0.0195 - 9.400 -0.0179 - 9.600 -0.0361 - 9.800 -0.0732 -10.000 -0.0930 -10.200 -0.0790 -10.400 -0.0666 -10.600 -0.0515 -10.800 -0.0486 -11.000 -0.0392 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CPNP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CPNR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CPNS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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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--- a/tools/rdock/data/pmf/CPOC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CPOD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.6546 - 1.400 2.4847 - 1.600 2.5033 - 1.800 2.8419 - 2.000 3.1708 - 2.200 3.2398 - 2.400 2.9165 - 2.600 2.5312 - 2.800 1.9952 - 3.000 1.3697 - 3.200 0.8614 - 3.400 0.3935 - 3.600 -0.0161 - 3.800 -0.1135 - 4.000 -0.0169 - 4.200 0.0682 - 4.400 0.1363 - 4.600 0.1566 - 4.800 0.1409 - 5.000 0.0960 - 5.200 0.0636 - 5.400 0.0532 - 5.600 0.0496 - 5.800 0.0468 - 6.000 0.0503 - 6.200 0.0534 - 6.400 0.0444 - 6.600 0.0238 - 6.800 0.0233 - 7.000 0.0285 - 7.200 0.0232 - 7.400 0.0064 - 7.600 -0.0174 - 7.800 -0.0330 - 8.000 -0.0352 - 8.200 -0.0258 - 8.400 -0.0163 - 8.600 -0.0237 - 8.800 -0.0409 - 9.000 -0.0590 - 9.200 -0.0645 - 9.400 -0.0592 - 9.600 -0.0514 - 9.800 -0.0439 -10.000 -0.0392 -10.200 -0.0348 -10.400 -0.0293 -10.600 -0.0227 -10.800 -0.0188 -11.000 -0.0216 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CPOE.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.7331 - 1.400 2.5748 - 1.600 2.5379 - 1.800 2.7163 - 2.000 2.7569 - 2.200 2.6073 - 2.400 2.2608 - 2.600 2.1702 - 2.800 1.9017 - 3.000 1.3783 - 3.200 0.9924 - 3.400 0.4960 - 3.600 0.0766 - 3.800 0.0187 - 4.000 0.0795 - 4.200 0.1097 - 4.400 0.1147 - 4.600 0.1036 - 4.800 0.0898 - 5.000 0.0619 - 5.200 0.0561 - 5.400 0.0583 - 5.600 0.0747 - 5.800 0.0880 - 6.000 0.0646 - 6.200 0.0411 - 6.400 0.0170 - 6.600 0.0110 - 6.800 0.0161 - 7.000 0.0295 - 7.200 0.0270 - 7.400 0.0068 - 7.600 0.0015 - 7.800 -0.0020 - 8.000 -0.0213 - 8.200 -0.0385 - 8.400 -0.0604 - 8.600 -0.0738 - 8.800 -0.0861 - 9.000 -0.0716 - 9.200 -0.0419 - 9.400 -0.0397 - 9.600 -0.0438 - 9.800 -0.0409 -10.000 -0.0425 -10.200 -0.0347 -10.400 -0.0306 -10.600 -0.0269 -10.800 -0.0280 -11.000 -0.0185 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CPOR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9276 - 1.800 3.1147 - 2.000 3.1282 - 2.200 2.8732 - 2.400 2.4963 - 2.600 1.9810 - 2.800 1.3788 - 3.000 0.7710 - 3.200 0.2500 - 3.400 -0.0898 - 3.600 -0.4084 - 3.800 -0.3634 - 4.000 -0.2247 - 4.200 -0.1798 - 4.400 -0.1441 - 4.600 -0.1081 - 4.800 -0.0197 - 5.000 0.0539 - 5.200 0.0526 - 5.400 -0.0663 - 5.600 -0.1572 - 5.800 -0.1814 - 6.000 -0.1196 - 6.200 -0.0421 - 6.400 -0.0099 - 6.600 -0.0336 - 6.800 -0.0246 - 7.000 -0.0244 - 7.200 0.0136 - 7.400 0.0288 - 7.600 0.0454 - 7.800 0.0006 - 8.000 -0.0451 - 8.200 -0.0682 - 8.400 -0.0958 - 8.600 -0.1248 - 8.800 -0.1316 - 9.000 -0.1038 - 9.200 -0.0288 - 9.400 0.0155 - 9.600 0.0359 - 9.800 0.0083 -10.000 -0.0296 -10.200 -0.0161 -10.400 0.0228 -10.600 0.0602 -10.800 0.0728 -11.000 0.0617 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CPOS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.9483 - 1.400 2.9155 - 1.600 2.8420 - 1.800 2.9323 - 2.000 3.0561 - 2.200 3.0847 - 2.400 2.9184 - 2.600 2.4944 - 2.800 1.9180 - 3.000 1.2274 - 3.200 0.5826 - 3.400 0.1285 - 3.600 -0.2273 - 3.800 -0.3300 - 4.000 -0.2571 - 4.200 -0.1250 - 4.400 -0.0226 - 4.600 0.0268 - 4.800 0.0147 - 5.000 -0.0209 - 5.200 -0.0563 - 5.400 -0.0909 - 5.600 -0.1094 - 5.800 -0.1122 - 6.000 -0.0955 - 6.200 -0.0555 - 6.400 -0.0156 - 6.600 0.0168 - 6.800 0.0251 - 7.000 0.0148 - 7.200 -0.0018 - 7.400 -0.0167 - 7.600 -0.0266 - 7.800 -0.0348 - 8.000 -0.0408 - 8.200 -0.0457 - 8.400 -0.0473 - 8.600 -0.0350 - 8.800 -0.0203 - 9.000 -0.0093 - 9.200 -0.0060 - 9.400 -0.0044 - 9.600 -0.0082 - 9.800 -0.0131 -10.000 -0.0150 -10.200 -0.0107 -10.400 -0.0052 -10.600 0.0018 -10.800 0.0067 -11.000 0.0107 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CPP_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9914 - 1.800 3.0006 - 2.000 3.0235 - 2.200 3.0320 - 2.400 2.9147 - 2.600 2.7786 - 2.800 2.5717 - 3.000 2.2985 - 3.200 1.9674 - 3.400 1.5620 - 3.600 1.0727 - 3.800 0.5572 - 4.000 0.1309 - 4.200 -0.1134 - 4.400 -0.3175 - 4.600 -0.3971 - 4.800 -0.4277 - 5.000 -0.3866 - 5.200 -0.2703 - 5.400 -0.1351 - 5.600 -0.0195 - 5.800 0.0186 - 6.000 0.0185 - 6.200 0.0175 - 6.400 -0.0024 - 6.600 -0.0120 - 6.800 -0.0407 - 7.000 -0.0634 - 7.200 -0.0656 - 7.400 -0.0570 - 7.600 -0.0303 - 7.800 -0.0163 - 8.000 0.0020 - 8.200 0.0286 - 8.400 0.0451 - 8.600 0.0403 - 8.800 0.0118 - 9.000 -0.0276 - 9.200 -0.0643 - 9.400 -0.0718 - 9.600 -0.0525 - 9.800 -0.0291 -10.000 -0.0047 -10.200 0.0053 -10.400 -0.0044 -10.600 -0.0162 -10.800 -0.0127 -11.000 0.0023 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/CPSA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CPSD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CPV_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/CPZn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHBr.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHC0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHC3.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHCF.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHCL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHCN.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.2312 - 1.400 3.0017 - 1.600 1.8327 - 1.800 1.0196 - 2.000 0.6958 - 2.200 0.7819 - 2.400 1.0890 - 2.600 1.2777 - 2.800 0.7669 - 3.000 0.1496 - 3.200 -0.3494 - 3.400 -0.1735 - 3.600 -0.3239 - 3.800 -0.3773 - 4.000 -0.3745 - 4.200 -0.3179 - 4.400 -0.2532 - 4.600 -0.2520 - 4.800 -0.2325 - 5.000 -0.2117 - 5.200 -0.1632 - 5.400 -0.1935 - 5.600 -0.1596 - 5.800 -0.1107 - 6.000 -0.0824 - 6.200 -0.0336 - 6.400 -0.0402 - 6.600 -0.0773 - 6.800 -0.1019 - 7.000 -0.1399 - 7.200 -0.1110 - 7.400 -0.1075 - 7.600 -0.0554 - 7.800 -0.0398 - 8.000 -0.0458 - 8.200 -0.0240 - 8.400 -0.0502 - 8.600 -0.0533 - 8.800 -0.0258 - 9.000 0.0036 - 9.200 0.0360 - 9.400 0.0441 - 9.600 0.0403 - 9.800 0.0176 -10.000 0.0166 -10.200 0.0090 -10.400 0.0070 -10.600 0.0277 -10.800 0.0347 -11.000 0.0492 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/HHCO.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.1628 - 1.400 3.0988 - 1.600 2.9137 - 1.800 2.4211 - 2.000 1.6392 - 2.200 0.7538 - 2.400 0.0097 - 2.600 -0.4377 - 2.800 -0.5366 - 3.000 -0.7225 - 3.200 -0.4925 - 3.400 -0.4107 - 3.600 -0.2785 - 3.800 -0.1963 - 4.000 -0.2021 - 4.200 -0.2406 - 4.400 -0.2752 - 4.600 -0.3096 - 4.800 -0.2496 - 5.000 -0.1631 - 5.200 -0.0729 - 5.400 -0.0397 - 5.600 -0.0094 - 5.800 -0.0112 - 6.000 -0.0611 - 6.200 -0.1180 - 6.400 -0.1700 - 6.600 -0.1772 - 6.800 -0.1623 - 7.000 -0.1063 - 7.200 -0.0410 - 7.400 -0.0145 - 7.600 -0.0029 - 7.800 -0.0217 - 8.000 -0.0095 - 8.200 0.0267 - 8.400 0.0484 - 8.600 0.0705 - 8.800 0.0610 - 9.000 0.0259 - 9.200 -0.0225 - 9.400 -0.0221 - 9.600 0.0011 - 9.800 0.0114 -10.000 0.0282 -10.200 0.0401 -10.400 0.0531 -10.600 0.0483 -10.800 0.0561 -11.000 0.0536 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/HHCP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.0896 - 1.400 3.0809 - 1.600 2.9370 - 1.800 2.6243 - 2.000 2.1796 - 2.200 1.6200 - 2.400 1.0211 - 2.600 0.5186 - 2.800 0.1708 - 3.000 -0.1720 - 3.200 -0.2223 - 3.400 -0.2228 - 3.600 -0.2243 - 3.800 -0.2927 - 4.000 -0.3584 - 4.200 -0.3668 - 4.400 -0.3328 - 4.600 -0.2750 - 4.800 -0.2218 - 5.000 -0.1839 - 5.200 -0.1820 - 5.400 -0.1729 - 5.600 -0.1582 - 5.800 -0.1430 - 6.000 -0.1425 - 6.200 -0.1286 - 6.400 -0.1149 - 6.600 -0.0913 - 6.800 -0.0660 - 7.000 -0.0455 - 7.200 -0.0385 - 7.400 -0.0361 - 7.600 -0.0310 - 7.800 -0.0185 - 8.000 -0.0195 - 8.200 -0.0216 - 8.400 -0.0307 - 8.600 -0.0347 - 8.800 -0.0339 - 9.000 -0.0212 - 9.200 -0.0041 - 9.400 0.0067 - 9.600 0.0157 - 9.800 0.0248 -10.000 0.0256 -10.200 0.0229 -10.400 0.0273 -10.600 0.0294 -10.800 0.0243 -11.000 0.0334 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/HHCW.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.8881 - 1.400 2.3263 - 1.600 1.7817 - 1.800 1.3230 - 2.000 1.0109 - 2.200 0.9083 - 2.400 0.8394 - 2.600 0.3502 - 2.800 0.0032 - 3.000 -0.2996 - 3.200 -0.3482 - 3.400 -0.3923 - 3.600 -0.3224 - 3.800 -0.2309 - 4.000 -0.2169 - 4.200 -0.2482 - 4.400 -0.2429 - 4.600 -0.1752 - 4.800 -0.1220 - 5.000 -0.0900 - 5.200 -0.0947 - 5.400 -0.1063 - 5.600 -0.1136 - 5.800 -0.1106 - 6.000 -0.0987 - 6.200 -0.0755 - 6.400 -0.0816 - 6.600 -0.0854 - 6.800 -0.0801 - 7.000 -0.0732 - 7.200 -0.0647 - 7.400 -0.0385 - 7.600 -0.0054 - 7.800 0.0353 - 8.000 0.0465 - 8.200 0.0247 - 8.400 -0.0119 - 8.600 -0.0180 - 8.800 -0.0214 - 9.000 -0.0246 - 9.200 -0.0306 - 9.400 -0.0198 - 9.600 -0.0115 - 9.800 -0.0076 -10.000 0.0015 -10.200 -0.0091 -10.400 -0.0219 -10.600 -0.0064 -10.800 0.0058 -11.000 0.0259 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/HHF_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.8731 - 1.400 3.1776 - 1.600 3.2846 - 1.800 2.8611 - 2.000 1.9806 - 2.200 0.9574 - 2.400 -0.3432 - 2.600 -0.4943 - 2.800 0.2366 - 3.000 1.0645 - 3.200 1.1659 - 3.400 0.9308 - 3.600 0.3763 - 3.800 -0.2136 - 4.000 -0.3888 - 4.200 0.0369 - 4.400 -0.0281 - 4.600 -0.0741 - 4.800 -0.0023 - 5.000 -0.0217 - 5.200 0.0311 - 5.400 0.0941 - 5.600 0.1307 - 5.800 0.0347 - 6.000 0.0220 - 6.200 -0.0696 - 6.400 0.0159 - 6.600 0.0860 - 6.800 0.1114 - 7.000 0.0445 - 7.200 -0.0001 - 7.400 -0.0733 - 7.600 -0.0549 - 7.800 -0.0181 - 8.000 0.0826 - 8.200 0.0819 - 8.400 0.0846 - 8.600 0.1254 - 8.800 0.1035 - 9.000 0.0478 - 9.200 0.0232 - 9.400 -0.0274 - 9.600 -0.0237 - 9.800 0.0036 -10.000 -0.0181 -10.200 -0.0315 -10.400 -0.0436 -10.600 -0.0104 -10.800 -0.0253 -11.000 -0.0272 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/HHFe.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHHL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHMg.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHMn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHN0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHNA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHNC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHND.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHNP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHNR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.2613 - 1.400 2.8875 - 1.600 2.0772 - 1.800 1.0333 - 2.000 0.1459 - 2.200 -0.3333 - 2.400 -0.3140 - 2.600 0.0275 - 2.800 -0.0222 - 3.000 -0.0077 - 3.200 -0.0136 - 3.400 -0.0090 - 3.600 -0.0366 - 3.800 -0.0868 - 4.000 -0.1564 - 4.200 -0.1794 - 4.400 -0.1909 - 4.600 -0.1481 - 4.800 -0.1169 - 5.000 -0.1232 - 5.200 -0.1565 - 5.400 -0.1491 - 5.600 -0.1453 - 5.800 -0.0871 - 6.000 -0.0768 - 6.200 -0.0808 - 6.400 -0.0837 - 6.600 -0.1000 - 6.800 -0.0753 - 7.000 -0.0756 - 7.200 -0.0770 - 7.400 -0.0780 - 7.600 -0.0735 - 7.800 -0.0630 - 8.000 -0.0499 - 8.200 -0.0639 - 8.400 -0.0549 - 8.600 -0.0573 - 8.800 -0.0492 - 9.000 -0.0303 - 9.200 -0.0385 - 9.400 -0.0434 - 9.600 -0.0478 - 9.800 -0.0261 -10.000 0.0229 -10.200 0.0574 -10.400 0.0686 -10.600 0.0644 -10.800 0.0420 -11.000 0.0446 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/HHNS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.1276 - 1.400 3.3173 - 1.600 2.9280 - 1.800 1.9715 - 2.000 0.8786 - 2.200 -0.0999 - 2.400 -0.5651 - 2.600 -0.4501 - 2.800 -0.0741 - 3.000 -0.0207 - 3.200 -0.1222 - 3.400 -0.1587 - 3.600 -0.2005 - 3.800 -0.3466 - 4.000 -0.4428 - 4.200 -0.5315 - 4.400 -0.4763 - 4.600 -0.2636 - 4.800 -0.1446 - 5.000 0.0450 - 5.200 0.0840 - 5.400 0.0077 - 5.600 -0.0367 - 5.800 -0.0475 - 6.000 -0.0625 - 6.200 -0.1122 - 6.400 -0.1107 - 6.600 -0.0840 - 6.800 -0.0623 - 7.000 -0.0222 - 7.200 -0.0318 - 7.400 -0.0536 - 7.600 -0.0796 - 7.800 -0.0696 - 8.000 -0.0416 - 8.200 -0.0667 - 8.400 -0.0492 - 8.600 -0.0466 - 8.800 -0.0297 - 9.000 0.0336 - 9.200 -0.0081 - 9.400 0.0067 - 9.600 0.0459 - 9.800 0.0824 -10.000 0.0967 -10.200 0.0639 -10.400 -0.0155 -10.600 -0.0223 -10.800 -0.0213 -11.000 0.0437 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/HHOA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.5599 - 1.400 1.8383 - 1.600 0.8967 - 1.800 -0.0259 - 2.000 -0.5635 - 2.200 -0.6383 - 2.400 -0.6080 - 2.600 -0.2578 - 2.800 -0.0186 - 3.000 0.0118 - 3.200 -0.0194 - 3.400 -0.1014 - 3.600 -0.1227 - 3.800 -0.1224 - 4.000 -0.0835 - 4.200 -0.0171 - 4.400 0.0334 - 4.600 0.0530 - 4.800 0.0165 - 5.000 -0.0472 - 5.200 -0.0627 - 5.400 -0.0525 - 5.600 -0.0494 - 5.800 -0.0201 - 6.000 -0.0172 - 6.200 -0.0683 - 6.400 -0.1008 - 6.600 -0.1292 - 6.800 -0.0614 - 7.000 0.0008 - 7.200 0.0451 - 7.400 0.0644 - 7.600 0.0060 - 7.800 -0.0534 - 8.000 -0.0899 - 8.200 -0.0929 - 8.400 -0.0725 - 8.600 -0.0705 - 8.800 -0.0466 - 9.000 -0.0183 - 9.200 0.0006 - 9.400 0.0086 - 9.600 -0.0122 - 9.800 -0.0291 -10.000 -0.0303 -10.200 0.0098 -10.400 0.0488 -10.600 0.0642 -10.800 0.0617 -11.000 0.0395 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/HHOC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.0777 - 1.400 2.4591 - 1.600 1.4013 - 1.800 0.2458 - 2.000 -0.5855 - 2.200 -0.8657 - 2.400 -0.6326 - 2.600 -0.4018 - 2.800 -0.2593 - 3.000 -0.2906 - 3.200 -0.3276 - 3.400 -0.3165 - 3.600 -0.3318 - 3.800 -0.3494 - 4.000 -0.3044 - 4.200 -0.2638 - 4.400 -0.1906 - 4.600 -0.1154 - 4.800 -0.0903 - 5.000 -0.0949 - 5.200 -0.1335 - 5.400 -0.1345 - 5.600 -0.1246 - 5.800 -0.1297 - 6.000 -0.1110 - 6.200 -0.1123 - 6.400 -0.1178 - 6.600 -0.0932 - 6.800 -0.0981 - 7.000 -0.1071 - 7.200 -0.0995 - 7.400 -0.0816 - 7.600 -0.0337 - 7.800 0.0072 - 8.000 0.0133 - 8.200 0.0295 - 8.400 0.0244 - 8.600 0.0161 - 8.800 0.0236 - 9.000 0.0166 - 9.200 0.0027 - 9.400 -0.0107 - 9.600 -0.0056 - 9.800 0.0071 -10.000 0.0123 -10.200 0.0304 -10.400 0.0485 -10.600 0.0471 -10.800 0.0501 -11.000 0.0634 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/HHOD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHOE.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHOR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHOS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHP_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHSA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHSD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHV_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/HHZn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCBr.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCC0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCC3.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.5679 - 1.400 2.0445 - 1.600 2.0783 - 1.800 2.3719 - 2.000 2.4877 - 2.200 2.3467 - 2.400 1.6079 - 2.600 0.3789 - 2.800 0.0376 - 3.000 -0.0332 - 3.200 0.1005 - 3.400 -0.1721 - 3.600 -0.3890 - 3.800 -0.5005 - 4.000 -0.5216 - 4.200 -0.3417 - 4.400 -0.2972 - 4.600 -0.2700 - 4.800 -0.3483 - 5.000 -0.3959 - 5.200 -0.3485 - 5.400 -0.3399 - 5.600 -0.3164 - 5.800 -0.3147 - 6.000 -0.3186 - 6.200 -0.2969 - 6.400 -0.2272 - 6.600 -0.1693 - 6.800 -0.1358 - 7.000 -0.1260 - 7.200 -0.1384 - 7.400 -0.1265 - 7.600 -0.1199 - 7.800 -0.1134 - 8.000 -0.1017 - 8.200 -0.0448 - 8.400 0.0373 - 8.600 0.0784 - 8.800 0.0933 - 9.000 0.0623 - 9.200 0.0264 - 9.400 0.0167 - 9.600 0.0382 - 9.800 0.0461 -10.000 0.0663 -10.200 0.0586 -10.400 0.0427 -10.600 0.0548 -10.800 0.1228 -11.000 0.1511 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NCCF.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.7471 - 1.400 2.3996 - 1.600 2.5667 - 1.800 2.6096 - 2.000 2.6143 - 2.200 2.4154 - 2.400 1.8821 - 2.600 0.9329 - 2.800 0.4986 - 3.000 0.2492 - 3.200 0.1441 - 3.400 -0.2116 - 3.600 -0.2333 - 3.800 -0.3339 - 4.000 -0.3695 - 4.200 -0.3488 - 4.400 -0.3064 - 4.600 -0.2891 - 4.800 -0.3278 - 5.000 -0.3575 - 5.200 -0.3569 - 5.400 -0.3411 - 5.600 -0.3275 - 5.800 -0.3191 - 6.000 -0.3002 - 6.200 -0.2883 - 6.400 -0.2347 - 6.600 -0.1436 - 6.800 -0.0737 - 7.000 -0.0634 - 7.200 -0.0967 - 7.400 -0.1193 - 7.600 -0.1262 - 7.800 -0.1194 - 8.000 -0.0844 - 8.200 -0.0561 - 8.400 -0.0315 - 8.600 -0.0155 - 8.800 -0.0047 - 9.000 0.0121 - 9.200 0.0252 - 9.400 0.0322 - 9.600 0.0555 - 9.800 0.0803 -10.000 0.0878 -10.200 0.0887 -10.400 0.0816 -10.600 0.0789 -10.800 0.0859 -11.000 0.1067 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NCCL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCCN.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCCO.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCCP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCCW.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCF_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCFe.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCHL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCMg.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCMn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCN0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCNA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCNC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9153 - 1.600 3.0975 - 1.800 3.2091 - 2.000 2.9597 - 2.200 2.3171 - 2.400 1.4219 - 2.600 0.5323 - 2.800 -0.0439 - 3.000 -0.2449 - 3.200 -0.1760 - 3.400 -0.2684 - 3.600 -0.3370 - 3.800 -0.4065 - 4.000 -0.4824 - 4.200 -0.5377 - 4.400 -0.5571 - 4.600 -0.5368 - 4.800 -0.4525 - 5.000 -0.3897 - 5.200 -0.3861 - 5.400 -0.3505 - 5.600 -0.3162 - 5.800 -0.2439 - 6.000 -0.1445 - 6.200 -0.0920 - 6.400 -0.0614 - 6.600 -0.0265 - 6.800 -0.0251 - 7.000 -0.0315 - 7.200 -0.0568 - 7.400 -0.0459 - 7.600 -0.0404 - 7.800 -0.0082 - 8.000 0.0714 - 8.200 0.1079 - 8.400 0.1259 - 8.600 0.1650 - 8.800 0.1701 - 9.000 0.1472 - 9.200 0.1327 - 9.400 0.1154 - 9.600 0.1037 - 9.800 0.0821 -10.000 0.0684 -10.200 0.0561 -10.400 0.0373 -10.600 0.0347 -10.800 0.0439 -11.000 0.0320 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NCND.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.8800 - 1.800 3.2999 - 2.000 2.9303 - 2.200 2.8367 - 2.400 2.4098 - 2.600 1.8385 - 2.800 1.2160 - 3.000 0.6484 - 3.200 0.2986 - 3.400 0.1276 - 3.600 -0.1808 - 3.800 0.2090 - 4.000 -0.2123 - 4.200 -0.3529 - 4.400 -0.5571 - 4.600 -0.6321 - 4.800 -0.5595 - 5.000 -0.4926 - 5.200 -0.5248 - 5.400 -0.6418 - 5.600 -0.6719 - 5.800 -0.5128 - 6.000 -0.3925 - 6.200 -0.2791 - 6.400 -0.1978 - 6.600 -0.1663 - 6.800 -0.1498 - 7.000 -0.1323 - 7.200 -0.1497 - 7.400 -0.1936 - 7.600 -0.2064 - 7.800 -0.2285 - 8.000 -0.1868 - 8.200 -0.1362 - 8.400 -0.0806 - 8.600 -0.0391 - 8.800 -0.0026 - 9.000 0.0351 - 9.200 0.0633 - 9.400 0.0738 - 9.600 0.0855 - 9.800 0.0642 -10.000 0.0832 -10.200 0.1450 -10.400 0.1914 -10.600 0.1887 -10.800 0.1654 -11.000 0.1380 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NCNP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.8710 - 2.200 3.1992 - 2.400 3.2423 - 2.600 2.8504 - 2.800 1.9845 - 3.000 0.9976 - 3.200 0.1101 - 3.400 -0.4266 - 3.600 -0.4775 - 3.800 -0.3157 - 4.000 -0.5431 - 4.200 -0.5337 - 4.400 -0.5817 - 4.600 -0.5406 - 4.800 -0.5351 - 5.000 -0.4691 - 5.200 -0.3326 - 5.400 -0.2007 - 5.600 -0.0655 - 5.800 0.0347 - 6.000 0.0735 - 6.200 0.0455 - 6.400 -0.0749 - 6.600 -0.1654 - 6.800 -0.1963 - 7.000 -0.2200 - 7.200 -0.2040 - 7.400 -0.1824 - 7.600 -0.2158 - 7.800 -0.2173 - 8.000 -0.1646 - 8.200 -0.1015 - 8.400 -0.0671 - 8.600 -0.0610 - 8.800 -0.0564 - 9.000 -0.0550 - 9.200 -0.0566 - 9.400 -0.0293 - 9.600 0.0226 - 9.800 0.0958 -10.000 0.1403 -10.200 0.1605 -10.400 0.1556 -10.600 0.1124 -10.800 0.0622 -11.000 0.0524 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NCNR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9235 - 1.600 3.0930 - 1.800 3.1628 - 2.000 2.9720 - 2.200 2.4404 - 2.400 1.6141 - 2.600 0.7030 - 2.800 -0.0345 - 3.000 -0.3877 - 3.200 -0.4043 - 3.400 -0.4646 - 3.600 -0.3846 - 3.800 -0.2927 - 4.000 -0.2676 - 4.200 -0.2846 - 4.400 -0.3674 - 4.600 -0.4326 - 4.800 -0.4629 - 5.000 -0.4446 - 5.200 -0.3889 - 5.400 -0.2935 - 5.600 -0.2518 - 5.800 -0.1929 - 6.000 -0.1477 - 6.200 -0.0782 - 6.400 -0.0543 - 6.600 -0.0162 - 6.800 0.0174 - 7.000 0.0198 - 7.200 0.0157 - 7.400 0.0238 - 7.600 0.0300 - 7.800 0.0375 - 8.000 0.0194 - 8.200 0.0036 - 8.400 -0.0232 - 8.600 0.0002 - 8.800 0.0160 - 9.000 0.0125 - 9.200 0.0048 - 9.400 -0.0149 - 9.600 -0.0305 - 9.800 -0.0237 -10.000 -0.0238 -10.200 -0.0122 -10.400 -0.0120 -10.600 0.0297 -10.800 0.0636 -11.000 0.0864 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NCNS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.8581 - 1.800 3.2447 - 2.000 3.2310 - 2.200 2.7592 - 2.400 1.9578 - 2.600 0.9926 - 2.800 0.2499 - 3.000 -0.2827 - 3.200 -0.3238 - 3.400 -0.1371 - 3.600 -0.4949 - 3.800 -0.4843 - 4.000 -0.5425 - 4.200 -0.4455 - 4.400 -0.3070 - 4.600 -0.2848 - 4.800 -0.1801 - 5.000 -0.2660 - 5.200 -0.4126 - 5.400 -0.3765 - 5.600 -0.2876 - 5.800 -0.1347 - 6.000 -0.2365 - 6.200 -0.3791 - 6.400 -0.4187 - 6.600 -0.3943 - 6.800 -0.1955 - 7.000 0.0293 - 7.200 0.1371 - 7.400 0.1756 - 7.600 0.0666 - 7.800 0.0741 - 8.000 0.0718 - 8.200 0.0912 - 8.400 0.0731 - 8.600 0.1100 - 8.800 0.1570 - 9.000 0.1761 - 9.200 0.2040 - 9.400 0.2879 - 9.600 0.2122 - 9.800 0.1611 -10.000 0.0900 -10.200 0.0750 -10.400 0.0038 -10.600 0.0824 -10.800 0.1437 -11.000 0.1395 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NCOA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.8979 - 1.600 3.1407 - 1.800 3.1748 - 2.000 2.9681 - 2.200 2.2983 - 2.400 1.2574 - 2.600 0.0065 - 2.800 -0.9252 - 3.000 -1.1885 - 3.200 -0.8756 - 3.400 -0.5792 - 3.600 -0.1503 - 3.800 -0.0543 - 4.000 -0.1405 - 4.200 -0.2618 - 4.400 -0.2488 - 4.600 -0.2585 - 4.800 -0.2637 - 5.000 -0.2494 - 5.200 -0.2700 - 5.400 -0.2895 - 5.600 -0.2601 - 5.800 -0.1923 - 6.000 -0.1896 - 6.200 -0.1847 - 6.400 -0.1927 - 6.600 -0.2523 - 6.800 -0.3185 - 7.000 -0.3006 - 7.200 -0.1952 - 7.400 -0.0728 - 7.600 0.0332 - 7.800 0.1004 - 8.000 0.0837 - 8.200 0.0360 - 8.400 0.0143 - 8.600 0.0317 - 8.800 0.0204 - 9.000 0.0266 - 9.200 0.0406 - 9.400 0.0607 - 9.600 0.1179 - 9.800 0.1612 -10.000 0.1730 -10.200 0.1366 -10.400 0.0955 -10.600 0.0856 -10.800 0.0946 -11.000 0.1333 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NCOC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.7330 - 1.400 2.3527 - 1.600 2.5008 - 1.800 2.7110 - 2.000 2.7086 - 2.200 2.1951 - 2.400 1.0858 - 2.600 -0.4907 - 2.800 -1.2886 - 3.000 -1.5227 - 3.200 -1.2682 - 3.400 -1.1507 - 3.600 -0.9245 - 3.800 -0.8073 - 4.000 -0.7037 - 4.200 -0.5805 - 4.400 -0.5186 - 4.600 -0.5412 - 4.800 -0.5561 - 5.000 -0.5296 - 5.200 -0.4767 - 5.400 -0.4131 - 5.600 -0.3499 - 5.800 -0.3050 - 6.000 -0.2828 - 6.200 -0.2429 - 6.400 -0.1965 - 6.600 -0.1816 - 6.800 -0.2047 - 7.000 -0.2275 - 7.200 -0.2170 - 7.400 -0.1911 - 7.600 -0.1635 - 7.800 -0.1220 - 8.000 -0.0889 - 8.200 -0.0690 - 8.400 -0.0093 - 8.600 0.0632 - 8.800 0.0764 - 9.000 0.0823 - 9.200 0.1211 - 9.400 0.1775 - 9.600 0.2322 - 9.800 0.3003 -10.000 0.3531 -10.200 0.3329 -10.400 0.3028 -10.600 0.2745 -10.800 0.2559 -11.000 0.2492 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NCOD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.7637 - 1.400 2.4778 - 1.600 2.4331 - 1.800 2.7166 - 2.000 2.8958 - 2.200 2.6344 - 2.400 1.7445 - 2.600 0.2689 - 2.800 -0.6499 - 3.000 -1.0848 - 3.200 -0.9601 - 3.400 -0.6954 - 3.600 -0.5711 - 3.800 -0.5194 - 4.000 -0.5273 - 4.200 -0.4892 - 4.400 -0.4398 - 4.600 -0.4212 - 4.800 -0.4226 - 5.000 -0.4202 - 5.200 -0.4141 - 5.400 -0.4190 - 5.600 -0.3899 - 5.800 -0.3378 - 6.000 -0.3131 - 6.200 -0.2640 - 6.400 -0.2088 - 6.600 -0.1636 - 6.800 -0.1567 - 7.000 -0.1668 - 7.200 -0.1664 - 7.400 -0.1488 - 7.600 -0.1193 - 7.800 -0.0631 - 8.000 -0.0433 - 8.200 -0.0387 - 8.400 -0.0396 - 8.600 -0.0133 - 8.800 0.0087 - 9.000 0.0302 - 9.200 0.0467 - 9.400 0.0731 - 9.600 0.1174 - 9.800 0.1752 -10.000 0.1930 -10.200 0.1796 -10.400 0.1477 -10.600 0.1383 -10.800 0.1296 -11.000 0.1446 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NCOE.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCOR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCOS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCP_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCSA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCSD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCV_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NCZn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NDBr.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NDC0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NDC3.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.4069 - 1.400 2.5783 - 1.600 2.8523 - 1.800 3.0252 - 2.000 2.8821 - 2.200 2.2551 - 2.400 1.8476 - 2.600 1.4379 - 2.800 1.2652 - 3.000 1.1924 - 3.200 1.0092 - 3.400 0.8531 - 3.600 0.6610 - 3.800 0.4646 - 4.000 0.2965 - 4.200 0.2488 - 4.400 0.2203 - 4.600 0.1570 - 4.800 0.1333 - 5.000 0.1378 - 5.200 0.1361 - 5.400 0.1462 - 5.600 0.1387 - 5.800 0.1163 - 6.000 0.0998 - 6.200 0.0824 - 6.400 0.0770 - 6.600 0.0855 - 6.800 0.0626 - 7.000 0.0348 - 7.200 0.0150 - 7.400 0.0024 - 7.600 -0.0087 - 7.800 -0.0239 - 8.000 -0.0343 - 8.200 -0.0436 - 8.400 -0.0567 - 8.600 -0.0584 - 8.800 -0.0572 - 9.000 -0.0620 - 9.200 -0.0662 - 9.400 -0.0670 - 9.600 -0.0667 - 9.800 -0.0614 -10.000 -0.0621 -10.200 -0.0544 -10.400 -0.0520 -10.600 -0.0470 -10.800 -0.0341 -11.000 -0.0222 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
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--- a/tools/rdock/data/pmf/NDCL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NDCN.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NDCO.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NDCP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NDCW.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NDF_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NDFe.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NDHL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.7358 - 1.400 2.7654 - 1.600 2.6834 - 1.800 2.4844 - 2.000 2.1307 - 2.200 1.6974 - 2.400 1.1410 - 2.600 0.9453 - 2.800 0.8538 - 3.000 0.6359 - 3.200 0.3751 - 3.400 0.2295 - 3.600 0.1319 - 3.800 0.1224 - 4.000 0.0935 - 4.200 0.0813 - 4.400 0.0898 - 4.600 0.0761 - 4.800 0.0727 - 5.000 0.0909 - 5.200 0.0732 - 5.400 0.0463 - 5.600 0.0297 - 5.800 0.0335 - 6.000 0.0481 - 6.200 0.0446 - 6.400 0.0204 - 6.600 -0.0027 - 6.800 -0.0300 - 7.000 -0.0363 - 7.200 -0.0178 - 7.400 -0.0019 - 7.600 0.0003 - 7.800 -0.0293 - 8.000 -0.0487 - 8.200 -0.0674 - 8.400 -0.0707 - 8.600 -0.0720 - 8.800 -0.0692 - 9.000 -0.0714 - 9.200 -0.0673 - 9.400 -0.0570 - 9.600 -0.0441 - 9.800 -0.0398 -10.000 -0.0336 -10.200 -0.0369 -10.400 -0.0294 -10.600 -0.0271 -10.800 -0.0226 -11.000 -0.0138 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NDMg.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NDMn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NDN0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NDNA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.0006 - 1.400 1.8091 - 1.600 2.0006 - 1.800 2.3892 - 2.000 3.3610 - 2.200 3.4365 - 2.400 2.3822 - 2.600 2.5035 - 2.800 2.1717 - 3.000 1.9339 - 3.200 1.8797 - 3.400 2.4553 - 3.600 2.7548 - 3.800 2.4959 - 4.000 2.3028 - 4.200 1.7436 - 4.400 0.7637 - 4.600 0.4444 - 4.800 0.2843 - 5.000 0.2798 - 5.200 0.0271 - 5.400 0.1343 - 5.600 0.0871 - 5.800 0.2324 - 6.000 0.2183 - 6.200 0.1761 - 6.400 0.0434 - 6.600 -0.0046 - 6.800 0.0245 - 7.000 0.1107 - 7.200 0.1231 - 7.400 0.1968 - 7.600 0.1795 - 7.800 0.1044 - 8.000 -0.0232 - 8.200 -0.0569 - 8.400 -0.0793 - 8.600 -0.0115 - 8.800 0.0349 - 9.000 0.1011 - 9.200 0.1006 - 9.400 0.0486 - 9.600 -0.0933 - 9.800 -0.1547 -10.000 -0.1448 -10.200 -0.1372 -10.400 -0.1423 -10.600 -0.0974 -10.800 -0.0530 -11.000 -0.0326 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NDNC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.6279 - 1.400 2.2935 - 1.600 2.0572 - 1.800 2.2176 - 2.000 2.5018 - 2.200 2.8083 - 2.400 2.5985 - 2.600 2.3914 - 2.800 1.7000 - 3.000 1.0209 - 3.200 0.6371 - 3.400 0.3840 - 3.600 0.1588 - 3.800 0.0939 - 4.000 -0.0766 - 4.200 -0.1508 - 4.400 -0.1284 - 4.600 -0.1202 - 4.800 -0.1237 - 5.000 -0.1373 - 5.200 -0.1305 - 5.400 -0.1251 - 5.600 -0.1022 - 5.800 -0.0439 - 6.000 -0.0100 - 6.200 -0.0213 - 6.400 -0.0314 - 6.600 -0.0318 - 6.800 -0.0297 - 7.000 -0.0140 - 7.200 -0.0081 - 7.400 -0.0206 - 7.600 -0.0464 - 7.800 -0.0688 - 8.000 -0.0739 - 8.200 -0.0705 - 8.400 -0.0602 - 8.600 -0.0490 - 8.800 -0.0441 - 9.000 -0.0373 - 9.200 -0.0266 - 9.400 -0.0205 - 9.600 -0.0251 - 9.800 -0.0342 -10.000 -0.0346 -10.200 -0.0316 -10.400 -0.0297 -10.600 -0.0122 -10.800 -0.0033 -11.000 0.0040 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NDND.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NDNP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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 2.9274 - 1.600 3.1815 - 1.800 2.9993 - 2.000 2.7859 - 2.200 2.6482 - 2.400 2.4258 - 2.600 2.1746 - 2.800 1.8885 - 3.000 1.5284 - 3.200 1.1682 - 3.400 0.6557 - 3.600 0.7107 - 3.800 0.6604 - 4.000 0.5605 - 4.200 0.4771 - 4.400 0.2699 - 4.600 0.0496 - 4.800 -0.0684 - 5.000 -0.1396 - 5.200 -0.1197 - 5.400 -0.0844 - 5.600 -0.0548 - 5.800 -0.0552 - 6.000 -0.0552 - 6.200 -0.0361 - 6.400 -0.0067 - 6.600 0.0019 - 6.800 -0.0125 - 7.000 -0.0451 - 7.200 -0.0552 - 7.400 -0.0465 - 7.600 -0.0335 - 7.800 -0.0350 - 8.000 -0.0292 - 8.200 -0.0346 - 8.400 -0.0486 - 8.600 -0.0555 - 8.800 -0.0535 - 9.000 -0.0593 - 9.200 -0.0576 - 9.400 -0.0493 - 9.600 -0.0510 - 9.800 -0.0543 -10.000 -0.0450 -10.200 -0.0195 -10.400 0.0004 -10.600 0.0007 -10.800 -0.0009 -11.000 -0.0028 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NDNR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NDNS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NDOA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NDOC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NDOD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NDOE.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.9543 - 1.400 3.0388 - 1.600 3.1396 - 1.800 2.9803 - 2.000 2.6060 - 2.200 2.1100 - 2.400 1.5411 - 2.600 0.9496 - 2.800 0.5426 - 3.000 0.3228 - 3.200 0.1849 - 3.400 0.1913 - 3.600 0.3537 - 3.800 0.4061 - 4.000 0.3146 - 4.200 0.1787 - 4.400 0.0720 - 4.600 -0.0162 - 4.800 -0.0214 - 5.000 -0.0206 - 5.200 0.0086 - 5.400 0.0226 - 5.600 0.0349 - 5.800 0.0169 - 6.000 -0.0291 - 6.200 -0.0647 - 6.400 -0.0715 - 6.600 -0.0551 - 6.800 -0.0336 - 7.000 -0.0212 - 7.200 -0.0008 - 7.400 0.0099 - 7.600 0.0088 - 7.800 -0.0035 - 8.000 -0.0182 - 8.200 -0.0383 - 8.400 -0.0448 - 8.600 -0.0411 - 8.800 -0.0114 - 9.000 -0.0038 - 9.200 -0.0208 - 9.400 -0.0535 - 9.600 -0.0723 - 9.800 -0.0723 -10.000 -0.0589 -10.200 -0.0423 -10.400 -0.0233 -10.600 -0.0086 -10.800 0.0088 -11.000 0.0157 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NDOR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.1721 - 1.400 2.0134 - 1.600 2.0827 - 1.800 2.8095 - 2.000 3.1186 - 2.200 2.9002 - 2.400 2.4451 - 2.600 2.5222 - 2.800 2.2808 - 3.000 1.8096 - 3.200 1.1819 - 3.400 0.6096 - 3.600 0.0172 - 3.800 0.1559 - 4.000 0.2784 - 4.200 -0.0856 - 4.400 -0.3384 - 4.600 -0.4747 - 4.800 -0.4980 - 5.000 -0.3096 - 5.200 -0.1231 - 5.400 0.0045 - 5.600 0.1186 - 5.800 0.1937 - 6.000 0.1808 - 6.200 0.0791 - 6.400 -0.0186 - 6.600 -0.0623 - 6.800 -0.1423 - 7.000 -0.1956 - 7.200 -0.1890 - 7.400 -0.1176 - 7.600 -0.0853 - 7.800 -0.0668 - 8.000 -0.0586 - 8.200 -0.0539 - 8.400 -0.0088 - 8.600 0.0188 - 8.800 0.0675 - 9.000 0.0695 - 9.200 0.0239 - 9.400 -0.0106 - 9.600 -0.0388 - 9.800 -0.0349 -10.000 -0.0142 -10.200 0.0239 -10.400 0.0648 -10.600 0.0591 -10.800 0.0371 -11.000 0.0179 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NDOS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.8496 - 1.400 2.7434 - 1.600 2.6991 - 1.800 2.5796 - 2.000 2.4420 - 2.200 2.0782 - 2.400 1.3183 - 2.600 0.6493 - 2.800 0.0802 - 3.000 -0.3737 - 3.200 -0.3351 - 3.400 -0.1932 - 3.600 0.0065 - 3.800 0.0012 - 4.000 -0.0688 - 4.200 -0.1261 - 4.400 -0.1464 - 4.600 -0.1769 - 4.800 -0.1958 - 5.000 -0.2047 - 5.200 -0.1790 - 5.400 -0.1129 - 5.600 -0.0344 - 5.800 0.0315 - 6.000 0.0707 - 6.200 0.0676 - 6.400 0.0335 - 6.600 -0.0018 - 6.800 -0.0293 - 7.000 -0.0406 - 7.200 -0.0405 - 7.400 -0.0259 - 7.600 -0.0093 - 7.800 -0.0031 - 8.000 -0.0053 - 8.200 -0.0057 - 8.400 -0.0205 - 8.600 -0.0363 - 8.800 -0.0519 - 9.000 -0.0528 - 9.200 -0.0367 - 9.400 -0.0186 - 9.600 -0.0016 - 9.800 0.0040 -10.000 0.0012 -10.200 -0.0018 -10.400 -0.0038 -10.600 0.0076 -10.800 0.0156 -11.000 0.0224 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NDP_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.6053 - 1.400 2.5297 - 1.600 2.5795 - 1.800 2.8063 - 2.000 3.1485 - 2.200 3.1590 - 2.400 2.6604 - 2.600 2.3574 - 2.800 2.0264 - 3.000 1.6619 - 3.200 1.2218 - 3.400 0.7083 - 3.600 0.0945 - 3.800 -0.5045 - 4.000 -0.7214 - 4.200 -0.6462 - 4.400 -0.4260 - 4.600 -0.2251 - 4.800 -0.0378 - 5.000 0.0604 - 5.200 0.0532 - 5.400 -0.0295 - 5.600 -0.1009 - 5.800 -0.1411 - 6.000 -0.1320 - 6.200 -0.0683 - 6.400 0.0089 - 6.600 0.0512 - 6.800 0.0810 - 7.000 0.0864 - 7.200 0.0660 - 7.400 0.0429 - 7.600 0.0208 - 7.800 -0.0088 - 8.000 -0.0521 - 8.200 -0.0747 - 8.400 -0.0800 - 8.600 -0.0695 - 8.800 -0.0483 - 9.000 -0.0150 - 9.200 -0.0033 - 9.400 -0.0002 - 9.600 -0.0030 - 9.800 -0.0038 -10.000 -0.0046 -10.200 0.0003 -10.400 -0.0017 -10.600 0.0081 -10.800 0.0192 -11.000 0.0195 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NDSA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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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--- a/tools/rdock/data/pmf/NDV_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NDZn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NRBr.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NRC0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NRC3.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NRCF.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NRCL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NRCN.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NRCO.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.8396 - 1.400 3.2451 - 1.600 3.3642 - 1.800 2.7285 - 2.000 1.6313 - 2.200 0.5272 - 2.400 -0.1948 - 2.600 -0.3141 - 2.800 0.0234 - 3.000 0.3735 - 3.200 -0.1882 - 3.400 -0.6792 - 3.600 -0.8520 - 3.800 -0.8832 - 4.000 -0.7812 - 4.200 -0.6355 - 4.400 -0.6059 - 4.600 -0.6015 - 4.800 -0.6339 - 5.000 -0.6012 - 5.200 -0.6145 - 5.400 -0.6165 - 5.600 -0.5337 - 5.800 -0.4648 - 6.000 -0.3304 - 6.200 -0.1435 - 6.400 -0.0740 - 6.600 -0.0226 - 6.800 -0.0060 - 7.000 0.0015 - 7.200 -0.0147 - 7.400 0.0038 - 7.600 0.0455 - 7.800 0.0137 - 8.000 -0.0429 - 8.200 -0.0858 - 8.400 -0.1026 - 8.600 -0.0124 - 8.800 0.0688 - 9.000 0.1631 - 9.200 0.2034 - 9.400 0.1735 - 9.600 0.0942 - 9.800 0.0201 -10.000 -0.0103 -10.200 0.0116 -10.400 0.0702 -10.600 0.2202 -10.800 0.3464 -11.000 0.4213 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NRCP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.1091 - 1.400 3.3137 - 1.600 2.9458 - 1.800 2.0432 - 2.000 0.9370 - 2.200 -0.1109 - 2.400 -0.5425 - 2.600 -0.3413 - 2.800 0.1330 - 3.000 0.1266 - 3.200 -0.1337 - 3.400 -0.3385 - 3.600 -0.5278 - 3.800 -0.6188 - 4.000 -0.5618 - 4.200 -0.6170 - 4.400 -0.6418 - 4.600 -0.6365 - 4.800 -0.5998 - 5.000 -0.5415 - 5.200 -0.4937 - 5.400 -0.4471 - 5.600 -0.4252 - 5.800 -0.3936 - 6.000 -0.3786 - 6.200 -0.3754 - 6.400 -0.3559 - 6.600 -0.3156 - 6.800 -0.2370 - 7.000 -0.1858 - 7.200 -0.1566 - 7.400 -0.1381 - 7.600 -0.1617 - 7.800 -0.1876 - 8.000 -0.1855 - 8.200 -0.1420 - 8.400 -0.0897 - 8.600 -0.0626 - 8.800 -0.0238 - 9.000 0.0132 - 9.200 0.0459 - 9.400 0.0862 - 9.600 0.1283 - 9.800 0.1570 -10.000 0.1600 -10.200 0.1735 -10.400 0.1961 -10.600 0.2214 -10.800 0.2353 -11.000 0.2449 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NRCW.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.1995 - 1.400 3.3196 - 1.600 2.7843 - 1.800 1.8568 - 2.000 0.8183 - 2.200 0.0871 - 2.400 -0.1108 - 2.600 0.0962 - 2.800 0.4265 - 3.000 0.1271 - 3.200 -0.2251 - 3.400 -0.5013 - 3.600 -0.7465 - 3.800 -0.7670 - 4.000 -0.7090 - 4.200 -0.6177 - 4.400 -0.4686 - 4.600 -0.4313 - 4.800 -0.4954 - 5.000 -0.4998 - 5.200 -0.5108 - 5.400 -0.4743 - 5.600 -0.4686 - 5.800 -0.4369 - 6.000 -0.3740 - 6.200 -0.3352 - 6.400 -0.2998 - 6.600 -0.2319 - 6.800 -0.2263 - 7.000 -0.2015 - 7.200 -0.2026 - 7.400 -0.2030 - 7.600 -0.1849 - 7.800 -0.1519 - 8.000 -0.0872 - 8.200 -0.0855 - 8.400 -0.0925 - 8.600 -0.0650 - 8.800 -0.0263 - 9.000 0.0085 - 9.200 0.0499 - 9.400 0.0765 - 9.600 0.0461 - 9.800 0.0265 -10.000 0.1074 -10.200 0.1652 -10.400 0.2484 -10.600 0.2810 -10.800 0.2770 -11.000 0.2494 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NRF_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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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--- a/tools/rdock/data/pmf/NRHL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NRMg.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NRMn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NRN0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NRNA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NRNC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NRND.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NRNP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NRNR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NRNS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.2415 - 1.400 3.3730 - 1.600 2.9465 - 1.800 1.2488 - 2.000 0.1562 - 2.200 -0.3707 - 2.400 -0.1631 - 2.600 0.4439 - 2.800 0.8227 - 3.000 0.0586 - 3.200 -0.8546 - 3.400 -1.3892 - 3.600 -0.9538 - 3.800 -1.0908 - 4.000 -0.9582 - 4.200 -0.9311 - 4.400 -0.8809 - 4.600 -0.7406 - 4.800 -0.7186 - 5.000 -0.7085 - 5.200 -0.8034 - 5.400 -0.8252 - 5.600 -0.6595 - 5.800 -0.5084 - 6.000 -0.3976 - 6.200 -0.2453 - 6.400 -0.2485 - 6.600 -0.2236 - 6.800 -0.1887 - 7.000 -0.1186 - 7.200 -0.0409 - 7.400 0.0433 - 7.600 0.0625 - 7.800 0.0709 - 8.000 -0.0904 - 8.200 -0.1170 - 8.400 -0.1082 - 8.600 -0.1119 - 8.800 0.0062 - 9.000 0.1020 - 9.200 0.1822 - 9.400 0.2946 - 9.600 0.2774 - 9.800 0.3485 -10.000 0.4030 -10.200 0.6202 -10.400 0.8126 -10.600 0.8226 -10.800 0.7119 -11.000 0.5191 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/NROA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NROC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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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--- a/tools/rdock/data/pmf/NROE.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NROR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NROS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NRP_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NRSA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NRSD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NRV_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/NRZn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OABr.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OAC0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OAC3.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.9427 - 1.400 3.0374 - 1.600 3.2116 - 1.800 3.0542 - 2.000 2.3108 - 2.200 1.6547 - 2.400 1.2642 - 2.600 1.2349 - 2.800 1.4429 - 3.000 1.5958 - 3.200 1.3065 - 3.400 0.6702 - 3.600 0.2870 - 3.800 0.3427 - 4.000 0.3307 - 4.200 0.3178 - 4.400 0.2667 - 4.600 0.1958 - 4.800 0.1740 - 5.000 0.1889 - 5.200 0.2830 - 5.400 0.3005 - 5.600 0.2497 - 5.800 0.1770 - 6.000 0.1551 - 6.200 0.1353 - 6.400 0.1628 - 6.600 0.1739 - 6.800 0.1596 - 7.000 0.1092 - 7.200 0.0585 - 7.400 0.0124 - 7.600 -0.0229 - 7.800 -0.0541 - 8.000 -0.0605 - 8.200 -0.0669 - 8.400 -0.0542 - 8.600 -0.0493 - 8.800 -0.0550 - 9.000 -0.0682 - 9.200 -0.0747 - 9.400 -0.0741 - 9.600 -0.0704 - 9.800 -0.0641 -10.000 -0.0572 -10.200 -0.0560 -10.400 -0.0520 -10.600 -0.0458 -10.800 -0.0383 -11.000 -0.0284 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/OACF.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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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--- a/tools/rdock/data/pmf/OACN.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OACO.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OACP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OACW.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OAF_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OAFe.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OAHL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OAMg.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OAMn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OAN0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OANA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OANC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.1679 - 1.400 2.9474 - 1.600 2.8877 - 1.800 2.7407 - 2.000 2.4353 - 2.200 1.8999 - 2.400 1.1513 - 2.600 0.3318 - 2.800 -0.2937 - 3.000 -0.7341 - 3.200 -0.3571 - 3.400 -0.1038 - 3.600 0.2011 - 3.800 0.3594 - 4.000 0.4050 - 4.200 0.4026 - 4.400 0.3795 - 4.600 0.3095 - 4.800 0.2176 - 5.000 0.1159 - 5.200 0.0354 - 5.400 0.0066 - 5.600 -0.0041 - 5.800 0.0014 - 6.000 0.0262 - 6.200 0.0488 - 6.400 0.0509 - 6.600 0.0445 - 6.800 0.0070 - 7.000 -0.0120 - 7.200 -0.0341 - 7.400 -0.0679 - 7.600 -0.0838 - 7.800 -0.1006 - 8.000 -0.0995 - 8.200 -0.0968 - 8.400 -0.0877 - 8.600 -0.0724 - 8.800 -0.0585 - 9.000 -0.0373 - 9.200 -0.0132 - 9.400 -0.0107 - 9.600 0.0115 - 9.800 0.0251 -10.000 0.0273 -10.200 0.0162 -10.400 0.0010 -10.600 -0.0107 -10.800 -0.0114 -11.000 -0.0012 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/OAND.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OANP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OANR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OANS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OAOA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OAOC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OAOD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OAOE.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OAOR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OAOS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OAP_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OASA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OASD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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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--- a/tools/rdock/data/pmf/OAZn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCBr.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCC0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCC3.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCCF.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCCL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCCN.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCCO.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCCP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCCW.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCF_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCFe.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCHL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.9312 - 1.400 2.1902 - 1.600 1.1306 - 1.800 0.0788 - 2.000 -0.6187 - 2.200 -0.8465 - 2.400 -0.6840 - 2.600 -0.7694 - 2.800 -0.7131 - 3.000 -0.6526 - 3.200 -0.6191 - 3.400 -0.5934 - 3.600 -0.5509 - 3.800 -0.5289 - 4.000 -0.4583 - 4.200 -0.4116 - 4.400 -0.3388 - 4.600 -0.3326 - 4.800 -0.3673 - 5.000 -0.3417 - 5.200 -0.3010 - 5.400 -0.2949 - 5.600 -0.2703 - 5.800 -0.2556 - 6.000 -0.2455 - 6.200 -0.2489 - 6.400 -0.2502 - 6.600 -0.2549 - 6.800 -0.2711 - 7.000 -0.2391 - 7.200 -0.1821 - 7.400 -0.1308 - 7.600 -0.1158 - 7.800 -0.0961 - 8.000 -0.0801 - 8.200 -0.0477 - 8.400 0.0226 - 8.600 0.0699 - 8.800 0.0617 - 9.000 0.0453 - 9.200 0.0141 - 9.400 0.0105 - 9.600 0.0199 - 9.800 0.0510 -10.000 0.0891 -10.200 0.1085 -10.400 0.1123 -10.600 0.1232 -10.800 0.1133 -11.000 0.1333 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/OCMg.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCMn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCN0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCNA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCNC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.2783 - 1.400 2.7913 - 1.600 2.0433 - 1.800 1.1759 - 2.000 0.5009 - 2.200 0.0688 - 2.400 -0.1670 - 2.600 -0.3937 - 2.800 -0.9707 - 3.000 -1.2218 - 3.200 -1.0829 - 3.400 -0.9522 - 3.600 -0.7445 - 3.800 -0.6334 - 4.000 -0.5579 - 4.200 -0.4370 - 4.400 -0.3075 - 4.600 -0.2528 - 4.800 -0.2396 - 5.000 -0.2308 - 5.200 -0.1722 - 5.400 -0.1574 - 5.600 -0.1273 - 5.800 -0.0664 - 6.000 -0.0344 - 6.200 -0.0017 - 6.400 -0.0281 - 6.600 -0.0628 - 6.800 -0.1084 - 7.000 -0.1382 - 7.200 -0.1316 - 7.400 -0.1379 - 7.600 -0.1150 - 7.800 -0.1024 - 8.000 -0.0915 - 8.200 -0.0732 - 8.400 -0.0625 - 8.600 -0.0285 - 8.800 0.0132 - 9.000 0.0394 - 9.200 0.0668 - 9.400 0.0763 - 9.600 0.1088 - 9.800 0.1374 -10.000 0.1709 -10.200 0.1845 -10.400 0.1495 -10.600 0.1161 -10.800 0.0906 -11.000 0.0894 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/OCND.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.1538 - 1.400 3.2331 - 1.600 2.8887 - 1.800 2.1436 - 2.000 1.1644 - 2.200 0.2271 - 2.400 -0.4622 - 2.600 -0.7272 - 2.800 -0.6461 - 3.000 -0.8245 - 3.200 -0.7940 - 3.400 -0.6514 - 3.600 -0.4679 - 3.800 -0.2864 - 4.000 -0.1684 - 4.200 -0.1247 - 4.400 -0.2249 - 4.600 -0.3673 - 4.800 -0.4625 - 5.000 -0.4800 - 5.200 -0.4483 - 5.400 -0.3499 - 5.600 -0.2823 - 5.800 -0.2862 - 6.000 -0.2882 - 6.200 -0.2969 - 6.400 -0.2762 - 6.600 -0.1946 - 6.800 -0.1177 - 7.000 0.0131 - 7.200 0.0323 - 7.400 0.0270 - 7.600 -0.0287 - 7.800 -0.0855 - 8.000 -0.1048 - 8.200 -0.1106 - 8.400 -0.0733 - 8.600 -0.0432 - 8.800 -0.0612 - 9.000 -0.0018 - 9.200 0.0459 - 9.400 0.0913 - 9.600 0.1302 - 9.800 0.1274 -10.000 0.0419 -10.200 0.0090 -10.400 0.0261 -10.600 0.1154 -10.800 0.2314 -11.000 0.2752 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/OCNP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.5210 - 1.400 1.9821 - 1.600 1.5500 - 1.800 1.0732 - 2.000 0.6513 - 2.200 0.5852 - 2.400 0.4119 - 2.600 -0.1854 - 2.800 -0.3701 - 3.000 0.0913 - 3.200 -0.0770 - 3.400 -0.2020 - 3.600 -0.2778 - 3.800 -0.3603 - 4.000 -0.6170 - 4.200 -0.7411 - 4.400 -0.8256 - 4.600 -0.7411 - 4.800 -0.5568 - 5.000 -0.3711 - 5.200 -0.2566 - 5.400 -0.1865 - 5.600 -0.2537 - 5.800 -0.2649 - 6.000 -0.1887 - 6.200 -0.0892 - 6.400 -0.0268 - 6.600 -0.0564 - 6.800 -0.1180 - 7.000 -0.1445 - 7.200 -0.2107 - 7.400 -0.1611 - 7.600 -0.0924 - 7.800 -0.0313 - 8.000 -0.0144 - 8.200 -0.0136 - 8.400 -0.0184 - 8.600 0.0067 - 8.800 0.0320 - 9.000 0.1016 - 9.200 0.1084 - 9.400 0.1031 - 9.600 0.0956 - 9.800 0.0492 -10.000 0.0108 -10.200 0.0149 -10.400 0.0346 -10.600 0.0741 -10.800 0.1329 -11.000 0.1827 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/OCNR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.1979 - 1.400 2.8397 - 1.600 2.2300 - 1.800 1.4368 - 2.000 0.7720 - 2.200 0.2447 - 2.400 -0.1293 - 2.600 -0.3437 - 2.800 -0.7625 - 3.000 -0.8406 - 3.200 -0.7591 - 3.400 -0.6545 - 3.600 -0.5148 - 3.800 -0.5453 - 4.000 -0.5423 - 4.200 -0.4542 - 4.400 -0.4267 - 4.600 -0.4757 - 4.800 -0.4714 - 5.000 -0.3901 - 5.200 -0.2819 - 5.400 -0.2120 - 5.600 -0.1467 - 5.800 -0.1675 - 6.000 -0.2183 - 6.200 -0.2530 - 6.400 -0.2462 - 6.600 -0.2511 - 6.800 -0.2523 - 7.000 -0.2436 - 7.200 -0.2079 - 7.400 -0.1653 - 7.600 -0.0894 - 7.800 -0.0626 - 8.000 0.0147 - 8.200 0.0767 - 8.400 0.0747 - 8.600 0.0508 - 8.800 0.0347 - 9.000 0.0296 - 9.200 0.0557 - 9.400 0.0949 - 9.600 0.1292 - 9.800 0.1245 -10.000 0.1093 -10.200 0.1338 -10.400 0.1407 -10.600 0.1360 -10.800 0.1202 -11.000 0.1130 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/OCNS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCOA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCOC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCOD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
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--- a/tools/rdock/data/pmf/OCOR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCOS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.0247 - 1.400 2.5386 - 1.600 1.8446 - 1.800 1.1176 - 2.000 0.4054 - 2.200 -0.0813 - 2.400 -0.2267 - 2.600 -0.3434 - 2.800 -0.3586 - 3.000 -0.2459 - 3.200 -0.0931 - 3.400 -0.0604 - 3.600 -0.0864 - 3.800 -0.0572 - 4.000 -0.0763 - 4.200 -0.1603 - 4.400 -0.2108 - 4.600 -0.2260 - 4.800 -0.2251 - 5.000 -0.1955 - 5.200 -0.1624 - 5.400 -0.1803 - 5.600 -0.1792 - 5.800 -0.1542 - 6.000 -0.1243 - 6.200 -0.1253 - 6.400 -0.1420 - 6.600 -0.1566 - 6.800 -0.1703 - 7.000 -0.1632 - 7.200 -0.1283 - 7.400 -0.1235 - 7.600 -0.1297 - 7.800 -0.1416 - 8.000 -0.1381 - 8.200 -0.1251 - 8.400 -0.1016 - 8.600 -0.0722 - 8.800 -0.0428 - 9.000 -0.0281 - 9.200 -0.0295 - 9.400 -0.0307 - 9.600 -0.0225 - 9.800 -0.0010 -10.000 0.0281 -10.200 0.0694 -10.400 0.0865 -10.600 0.0893 -10.800 0.0872 -11.000 0.1029 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/OCP_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.0809 - 1.400 3.2478 - 1.600 2.9545 - 1.800 2.2859 - 2.000 1.3687 - 2.200 0.5013 - 2.400 -0.0114 - 2.600 0.0540 - 2.800 0.3963 - 3.000 0.5059 - 3.200 0.4305 - 3.400 0.2579 - 3.600 0.0155 - 3.800 -0.1591 - 4.000 -0.2241 - 4.200 -0.1724 - 4.400 -0.1331 - 4.600 -0.0986 - 4.800 -0.2004 - 5.000 -0.2678 - 5.200 -0.3012 - 5.400 -0.3015 - 5.600 -0.2140 - 5.800 -0.1256 - 6.000 -0.1053 - 6.200 -0.1356 - 6.400 -0.2040 - 6.600 -0.2372 - 6.800 -0.2662 - 7.000 -0.2406 - 7.200 -0.2149 - 7.400 -0.1618 - 7.600 -0.1181 - 7.800 -0.1162 - 8.000 -0.1109 - 8.200 -0.0965 - 8.400 -0.1281 - 8.600 -0.1315 - 8.800 -0.1083 - 9.000 -0.0947 - 9.200 -0.0741 - 9.400 -0.0375 - 9.600 0.0047 - 9.800 0.0089 -10.000 -0.0198 -10.200 -0.0236 -10.400 -0.0032 -10.600 0.0110 -10.800 0.0733 -11.000 0.1430 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/OCSA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCSD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCV_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OCZn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/ODBr.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/ODC0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/ODC3.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/ODCF.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/ODCL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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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--- a/tools/rdock/data/pmf/ODCO.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.2906 - 1.400 2.8606 - 1.600 2.0172 - 1.800 0.9567 - 2.000 0.2119 - 2.200 0.0431 - 2.400 0.3001 - 2.600 0.6945 - 2.800 0.4844 - 3.000 0.0720 - 3.200 -0.4059 - 3.400 -0.8237 - 3.600 -0.8997 - 3.800 -0.8395 - 4.000 -0.6459 - 4.200 -0.3560 - 4.400 -0.1801 - 4.600 -0.1294 - 4.800 -0.1524 - 5.000 -0.1183 - 5.200 -0.1043 - 5.400 -0.1207 - 5.600 -0.1590 - 5.800 -0.2124 - 6.000 -0.2454 - 6.200 -0.2235 - 6.400 -0.1512 - 6.600 -0.0560 - 6.800 0.0024 - 7.000 0.0367 - 7.200 0.0204 - 7.400 -0.0151 - 7.600 -0.0420 - 7.800 -0.0618 - 8.000 -0.0773 - 8.200 -0.0445 - 8.400 0.0378 - 8.600 0.1088 - 8.800 0.1236 - 9.000 0.1353 - 9.200 0.1399 - 9.400 0.1059 - 9.600 0.0763 - 9.800 0.0374 -10.000 -0.0038 -10.200 -0.0446 -10.400 -0.0326 -10.600 0.0037 -10.800 0.0123 -11.000 0.0467 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/ODCP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.7908 - 1.400 2.3846 - 1.600 1.7558 - 1.800 1.3488 - 2.000 1.0680 - 2.200 0.9558 - 2.400 1.0047 - 2.600 0.7688 - 2.800 0.7980 - 3.000 0.5703 - 3.200 0.1878 - 3.400 -0.1133 - 3.600 -0.4891 - 3.800 -0.5699 - 4.000 -0.4718 - 4.200 -0.3874 - 4.400 -0.3540 - 4.600 -0.3471 - 4.800 -0.3527 - 5.000 -0.3392 - 5.200 -0.2864 - 5.400 -0.2251 - 5.600 -0.1662 - 5.800 -0.1411 - 6.000 -0.1254 - 6.200 -0.1053 - 6.400 -0.0768 - 6.600 -0.0283 - 6.800 0.0019 - 7.000 0.0120 - 7.200 0.0069 - 7.400 0.0136 - 7.600 0.0193 - 7.800 0.0151 - 8.000 0.0090 - 8.200 -0.0054 - 8.400 -0.0046 - 8.600 0.0075 - 8.800 0.0018 - 9.000 -0.0001 - 9.200 -0.0212 - 9.400 -0.0182 - 9.600 0.0016 - 9.800 0.0324 -10.000 0.0604 -10.200 0.0481 -10.400 0.0181 -10.600 0.0073 -10.800 0.0133 -11.000 0.0279 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/ODCW.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.5855 - 1.400 2.6032 - 1.600 2.1914 - 1.800 2.1856 - 2.000 2.2656 - 2.200 2.1759 - 2.400 1.7870 - 2.600 0.8849 - 2.800 0.5220 - 3.000 0.0987 - 3.200 -0.4532 - 3.400 -0.3310 - 3.600 -0.5349 - 3.800 -0.5461 - 4.000 -0.5027 - 4.200 -0.4738 - 4.400 -0.4196 - 4.600 -0.3855 - 4.800 -0.3067 - 5.000 -0.2350 - 5.200 -0.1310 - 5.400 -0.1075 - 5.600 -0.1135 - 5.800 -0.1159 - 6.000 -0.1387 - 6.200 -0.1510 - 6.400 -0.0750 - 6.600 0.0133 - 6.800 0.0488 - 7.000 0.0473 - 7.200 0.0482 - 7.400 0.0105 - 7.600 0.0136 - 7.800 0.0016 - 8.000 -0.0195 - 8.200 -0.0300 - 8.400 -0.0230 - 8.600 -0.0009 - 8.800 0.0175 - 9.000 0.0201 - 9.200 0.0279 - 9.400 0.0175 - 9.600 0.0399 - 9.800 0.0229 -10.000 0.0004 -10.200 -0.0180 -10.400 -0.0253 -10.600 -0.0284 -10.800 -0.0219 -11.000 -0.0162 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/ODF_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/ODFe.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/ODHL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.2542 - 1.400 2.9910 - 1.600 2.2757 - 1.800 1.3249 - 2.000 0.3863 - 2.200 -0.2736 - 2.400 -0.4205 - 2.600 -0.1741 - 2.800 -0.1186 - 3.000 -0.2018 - 3.200 -0.1832 - 3.400 -0.2011 - 3.600 -0.2263 - 3.800 -0.1851 - 4.000 -0.1179 - 4.200 -0.1391 - 4.400 -0.2011 - 4.600 -0.2565 - 4.800 -0.2664 - 5.000 -0.2576 - 5.200 -0.2204 - 5.400 -0.1525 - 5.600 -0.1064 - 5.800 -0.0425 - 6.000 -0.0049 - 6.200 -0.0087 - 6.400 -0.0115 - 6.600 -0.0307 - 6.800 -0.0605 - 7.000 -0.0732 - 7.200 -0.0881 - 7.400 -0.1020 - 7.600 -0.1022 - 7.800 -0.0749 - 8.000 -0.0485 - 8.200 -0.0461 - 8.400 -0.0312 - 8.600 -0.0206 - 8.800 -0.0203 - 9.000 -0.0240 - 9.200 -0.0223 - 9.400 -0.0503 - 9.600 -0.0359 - 9.800 -0.0152 -10.000 -0.0002 -10.200 0.0224 -10.400 0.0486 -10.600 0.0591 -10.800 0.0595 -11.000 0.0559 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/ODMg.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/ODMn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/ODN0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/ODNA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/ODNC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/ODND.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
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--- a/tools/rdock/data/pmf/ODNR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/ODNS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.3610 - 1.400 2.6077 - 1.600 1.5819 - 1.800 1.3415 - 2.000 1.4185 - 2.200 1.6893 - 2.400 1.7109 - 2.600 1.3086 - 2.800 0.0473 - 3.000 -0.7464 - 3.200 -0.6129 - 3.400 -0.2873 - 3.600 -0.3004 - 3.800 -0.2012 - 4.000 -0.1913 - 4.200 -0.1892 - 4.400 -0.2696 - 4.600 -0.3600 - 4.800 -0.4088 - 5.000 -0.3872 - 5.200 -0.2188 - 5.400 -0.0876 - 5.600 0.0160 - 5.800 0.0396 - 6.000 0.0200 - 6.200 -0.0391 - 6.400 -0.0555 - 6.600 -0.0479 - 6.800 0.0472 - 7.000 0.0318 - 7.200 0.0408 - 7.400 -0.0313 - 7.600 -0.0749 - 7.800 -0.0326 - 8.000 0.0148 - 8.200 0.0631 - 8.400 -0.0003 - 8.600 -0.0836 - 8.800 -0.1149 - 9.000 -0.1244 - 9.200 0.0101 - 9.400 0.0682 - 9.600 0.1087 - 9.800 0.1000 -10.000 0.0390 -10.200 -0.0234 -10.400 -0.0195 -10.600 -0.0021 -10.800 -0.0353 -11.000 0.0140 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/ODOA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.2082 - 1.400 2.9919 - 1.600 2.3416 - 1.800 1.4397 - 2.000 0.5810 - 2.200 -0.1644 - 2.400 -0.5623 - 2.600 -0.6227 - 2.800 -0.6962 - 3.000 -0.5910 - 3.200 -0.3746 - 3.400 -0.2008 - 3.600 -0.2324 - 3.800 -0.3830 - 4.000 -0.4276 - 4.200 -0.4000 - 4.400 -0.2006 - 4.600 -0.0603 - 4.800 -0.0041 - 5.000 0.0433 - 5.200 0.0903 - 5.400 0.1275 - 5.600 0.1216 - 5.800 0.0940 - 6.000 0.0365 - 6.200 -0.0756 - 6.400 -0.0716 - 6.600 -0.0669 - 6.800 -0.0789 - 7.000 -0.0913 - 7.200 -0.1020 - 7.400 -0.1162 - 7.600 -0.0833 - 7.800 -0.0719 - 8.000 -0.0725 - 8.200 -0.0777 - 8.400 -0.0321 - 8.600 0.0121 - 8.800 0.0426 - 9.000 0.0392 - 9.200 0.0342 - 9.400 0.0390 - 9.600 0.0511 - 9.800 0.0677 -10.000 0.0738 -10.200 0.0481 -10.400 0.0344 -10.600 0.0406 -10.800 0.0755 -11.000 0.0739 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/ODOC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.2513 - 1.400 2.8697 - 1.600 2.0854 - 1.800 1.0633 - 2.000 0.1650 - 2.200 -0.4935 - 2.400 -0.7693 - 2.600 -0.6883 - 2.800 -0.8213 - 3.000 -0.7630 - 3.200 -0.5840 - 3.400 -0.3989 - 3.600 -0.2721 - 3.800 -0.2910 - 4.000 -0.2657 - 4.200 -0.2440 - 4.400 -0.3069 - 4.600 -0.3631 - 4.800 -0.3383 - 5.000 -0.3235 - 5.200 -0.2860 - 5.400 -0.2162 - 5.600 -0.1126 - 5.800 -0.0398 - 6.000 0.0037 - 6.200 0.0217 - 6.400 -0.0145 - 6.600 -0.0395 - 6.800 -0.0311 - 7.000 -0.0156 - 7.200 -0.0145 - 7.400 -0.0270 - 7.600 -0.0427 - 7.800 -0.0347 - 8.000 0.0128 - 8.200 0.1009 - 8.400 0.1438 - 8.600 0.1369 - 8.800 0.0953 - 9.000 0.0299 - 9.200 -0.0304 - 9.400 -0.0393 - 9.600 -0.0233 - 9.800 -0.0035 -10.000 0.0017 -10.200 0.0100 -10.400 0.0256 -10.600 0.0594 -10.800 0.0954 -11.000 0.1185 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/ODOD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/ODOE.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/ODOR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/ODOS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/ODP_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/ODSA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/ODSD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/ODV_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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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--- a/tools/rdock/data/pmf/OWBr.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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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--- a/tools/rdock/data/pmf/OWCF.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.8146 - 1.400 2.2155 - 1.600 2.0823 - 1.800 1.7491 - 2.000 1.3309 - 2.200 0.7739 - 2.400 0.6451 - 2.600 0.4732 - 2.800 0.4299 - 3.000 0.3551 - 3.200 0.1547 - 3.400 -0.0893 - 3.600 -0.3263 - 3.800 -0.4726 - 4.000 -0.5075 - 4.200 -0.4284 - 4.400 -0.3384 - 4.600 -0.2876 - 4.800 -0.2707 - 5.000 -0.2653 - 5.200 -0.2296 - 5.400 -0.1755 - 5.600 -0.1207 - 5.800 -0.0808 - 6.000 -0.0611 - 6.200 -0.0520 - 6.400 -0.0429 - 6.600 -0.0348 - 6.800 -0.0220 - 7.000 -0.0152 - 7.200 -0.0164 - 7.400 -0.0230 - 7.600 -0.0203 - 7.800 -0.0145 - 8.000 -0.0033 - 8.200 0.0062 - 8.400 0.0091 - 8.600 0.0077 - 8.800 -0.0023 - 9.000 -0.0073 - 9.200 -0.0138 - 9.400 -0.0194 - 9.600 -0.0117 - 9.800 -0.0029 -10.000 0.0059 -10.200 0.0121 -10.400 0.0199 -10.600 0.0358 -10.800 0.0430 -11.000 0.0582 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/OWCL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OWCN.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OWCO.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.4610 - 1.400 2.3868 - 1.600 2.1616 - 1.800 1.7831 - 2.000 1.2771 - 2.200 0.5366 - 2.400 0.4835 - 2.600 0.5286 - 2.800 0.3480 - 3.000 0.1939 - 3.200 -0.1731 - 3.400 -0.5011 - 3.600 -0.7121 - 3.800 -0.7903 - 4.000 -0.6938 - 4.200 -0.4874 - 4.400 -0.2980 - 4.600 -0.2025 - 4.800 -0.1337 - 5.000 -0.1283 - 5.200 -0.1369 - 5.400 -0.1498 - 5.600 -0.1315 - 5.800 -0.1127 - 6.000 -0.0911 - 6.200 -0.0550 - 6.400 -0.0436 - 6.600 -0.0597 - 6.800 -0.0366 - 7.000 -0.0556 - 7.200 -0.0776 - 7.400 -0.0805 - 7.600 -0.0863 - 7.800 -0.0848 - 8.000 -0.0705 - 8.200 -0.0399 - 8.400 -0.0275 - 8.600 -0.0356 - 8.800 -0.0092 - 9.000 0.0086 - 9.200 0.0235 - 9.400 0.0435 - 9.600 0.0627 - 9.800 0.0697 -10.000 0.0760 -10.200 0.0770 -10.400 0.0622 -10.600 0.0265 -10.800 0.0090 -11.000 0.0319 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/OWCP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OWCW.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OWF_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OWFe.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OWHL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
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--- a/tools/rdock/data/pmf/OWN0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OWNA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OWNC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.9501 - 1.400 2.8530 - 1.600 2.6237 - 1.800 2.2472 - 2.000 1.7196 - 2.200 1.1106 - 2.400 0.5006 - 2.600 -0.0851 - 2.800 -0.7221 - 3.000 -0.5952 - 3.200 -0.7057 - 3.400 -0.6256 - 3.600 -0.5884 - 3.800 -0.5648 - 4.000 -0.5335 - 4.200 -0.4360 - 4.400 -0.2765 - 4.600 -0.1700 - 4.800 -0.1362 - 5.000 -0.0999 - 5.200 -0.0999 - 5.400 -0.0509 - 5.600 0.0000 - 5.800 0.0255 - 6.000 0.0049 - 6.200 -0.0158 - 6.400 -0.0196 - 6.600 -0.0310 - 6.800 -0.0363 - 7.000 -0.0310 - 7.200 -0.0641 - 7.400 -0.0831 - 7.600 -0.0702 - 7.800 -0.0492 - 8.000 -0.0393 - 8.200 -0.0298 - 8.400 -0.0286 - 8.600 -0.0355 - 8.800 -0.0142 - 9.000 0.0026 - 9.200 0.0323 - 9.400 0.0538 - 9.600 0.0619 - 9.800 0.0645 -10.000 0.0583 -10.200 0.0524 -10.400 0.0529 -10.600 0.0481 -10.800 0.0418 -11.000 0.0378 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/OWND.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OWNP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 2.4317 - 1.400 1.9699 - 1.600 1.3548 - 1.800 0.8135 - 2.000 0.5865 - 2.200 0.4427 - 2.400 -0.0481 - 2.600 0.2509 - 2.800 0.0952 - 3.000 -0.1046 - 3.200 -0.1953 - 3.400 -0.1771 - 3.600 -0.1857 - 3.800 -0.3410 - 4.000 -0.4280 - 4.200 -0.4548 - 4.400 -0.5239 - 4.600 -0.5445 - 4.800 -0.5239 - 5.000 -0.4407 - 5.200 -0.3408 - 5.400 -0.2312 - 5.600 -0.1516 - 5.800 -0.1183 - 6.000 -0.1073 - 6.200 -0.0891 - 6.400 -0.1013 - 6.600 -0.1437 - 6.800 -0.1863 - 7.000 -0.2192 - 7.200 -0.2278 - 7.400 -0.1831 - 7.600 -0.1385 - 7.800 -0.1017 - 8.000 -0.0722 - 8.200 -0.0465 - 8.400 -0.0086 - 8.600 -0.0057 - 8.800 -0.0028 - 9.000 -0.0060 - 9.200 -0.0018 - 9.400 0.0235 - 9.600 0.0444 - 9.800 0.0641 -10.000 0.0776 -10.200 0.0723 -10.400 0.0762 -10.600 0.0833 -10.800 0.1060 -11.000 0.1177 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/OWNR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OWNS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.1687 - 1.400 2.8889 - 1.600 2.2915 - 1.800 1.4429 - 2.000 0.5728 - 2.200 -0.0332 - 2.400 -0.3484 - 2.600 -0.3243 - 2.800 -0.5855 - 3.000 -0.5180 - 3.200 -0.4788 - 3.400 -0.4469 - 3.600 -0.3813 - 3.800 -0.3833 - 4.000 -0.4337 - 4.200 -0.3974 - 4.400 -0.4201 - 4.600 -0.3295 - 4.800 -0.3199 - 5.000 -0.3027 - 5.200 -0.2377 - 5.400 -0.1688 - 5.600 -0.1026 - 5.800 -0.0590 - 6.000 -0.0504 - 6.200 -0.0634 - 6.400 -0.0358 - 6.600 -0.0116 - 6.800 0.0029 - 7.000 -0.0672 - 7.200 -0.1314 - 7.400 -0.1175 - 7.600 -0.1033 - 7.800 -0.0544 - 8.000 -0.0265 - 8.200 -0.1003 - 8.400 -0.1293 - 8.600 -0.1186 - 8.800 -0.0476 - 9.000 0.0216 - 9.200 0.0567 - 9.400 0.0750 - 9.600 0.0469 - 9.800 0.0848 -10.000 0.1209 -10.200 0.1329 -10.400 0.1643 -10.600 0.1637 -10.800 0.1318 -11.000 0.0947 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/OWOA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OWOC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OWOD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OWOE.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OWOR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OWOS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OWP_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OWSA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OWSD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OWV_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/OWZn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SABr.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SAC0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SAC3.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SACF.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SACL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SACN.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SACO.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SACP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SACW.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SAF_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SAFe.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SAHL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SAMg.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SAMn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SAN0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SANA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SANC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SAND.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SANP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SANR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SANS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SAOA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SAOC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SAOD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SAOE.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SAOR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SAOS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SAP_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SASA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SASD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SAV_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SAZn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDBr.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDC0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDC3.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDCF.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDCL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDCN.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDCO.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDCP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDCW.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 0.200 3.0000 - 0.400 3.0000 - 0.600 3.0000 - 0.800 3.0000 - 1.000 3.0000 - 1.200 3.2347 - 1.400 3.3336 - 1.600 2.8502 - 1.800 1.8420 - 2.000 0.0754 - 2.200 -1.2679 - 2.400 -0.9084 - 2.600 0.3932 - 2.800 1.7086 - 3.000 1.7278 - 3.200 1.2039 - 3.400 0.0595 - 3.600 -0.8932 - 3.800 -0.8417 - 4.000 -0.5620 - 4.200 -0.4865 - 4.400 -0.2097 - 4.600 0.0047 - 4.800 0.0515 - 5.000 -0.1101 - 5.200 -0.1951 - 5.400 -0.1993 - 5.600 -0.0704 - 5.800 0.0761 - 6.000 -0.0066 - 6.200 -0.1108 - 6.400 -0.1547 - 6.600 -0.1388 - 6.800 -0.1104 - 7.000 -0.0881 - 7.200 -0.0476 - 7.400 0.0543 - 7.600 0.0376 - 7.800 0.0598 - 8.000 0.0247 - 8.200 -0.1336 - 8.400 -0.2045 - 8.600 -0.1609 - 8.800 -0.0396 - 9.000 0.0480 - 9.200 0.0388 - 9.400 0.0502 - 9.600 -0.0268 - 9.800 -0.0827 -10.000 -0.1482 -10.200 -0.1552 -10.400 -0.1062 -10.600 -0.0102 -10.800 0.1437 -11.000 0.2298 -11.200 0.0000 -11.400 0.0000 -11.600 0.0000 -11.800 0.0000 -12.000 0.0000
--- a/tools/rdock/data/pmf/SDF_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDFe.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDHL.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDMg.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDMn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDN0.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDNA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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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--- a/tools/rdock/data/pmf/SDND.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDNP.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDNR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDNS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDOA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDOC.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDOD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDOE.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDOR.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDOS.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDP_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDSA.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDSD.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDV_.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/SDZn.pmf Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,60 +0,0 @@ - 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
--- a/tools/rdock/data/pmf/smoothed/m2pmf.awk Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,41 +0,0 @@ -#!/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); - } -}
--- a/tools/rdock/data/pmf/smoothed/pmf2m.awk Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,20 +0,0 @@ -#!/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 " "; -}
--- a/tools/rdock/data/pmf/smoothed/smoother.m Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,2310 +0,0 @@ -## natural-cubic-spline interpolation -## usage: yspline = spline(x,y,xspline) -## example: -## x = 0:10; y = sin(x); -## xspline = 0:0.1:10; yspline = spline(x,y,xspline); -## ##plot(x,y,"+",xspline,yspline); -## Given the vectors x and y, which tabulate a function, with -## x(1) < x(2) < x(3) <... or x(1) > x(2) > x(3) >..., and given -## the vector xspline, this function returns a natural-cubic-spline -## interpolated vector yspline. -## author: Zdenek Remes, May 22, 1999 - - -function ynew = spline(x,y,xnew) -[x,index]=sort(x); -y=y(index); -n=length(y); -y2(1)=0.0; -y2(n)=0.0; -u(1)=0.0; -for i=2:n-1 - sig=(x(i)-x(i-1))/(x(i+1)-x(i-1)); - p=sig*y2(i-1)+2.0; - y2(i)=(sig-1.0)/p; - u(i)=(y(i+1)-y(i))/(x(i+1)-x(i))-(y(i)-y(i-1))/(x(i)-x(i-1)); - u(i)=(6.0*u(i)/(x(i+1)-x(i-1))-sig*u(i-1))/p; -endfor; -k=n-1; -while (k >= 1) - y2(k)=y2(k)*y2(k+1)+u(k); - k--; -endwhile; - -i1=1; in=length(xnew); - -#if (xnew(1) < x(1)) -# error("spline: bad xspline"); -#endif; -#if (xnew(in) > x(n)) -# error("spline: bad xspline"); -#endif; - -if (xnew(1) == x(1)) - ynew(1)=y(1); - i1=2; -endif; -if (xnew(in) == x(n)) - ynew(in)=y(n); - in=in-1; -endif; - - -for i=i1:in - khi=n; - klo=1; - while ((khi-klo) > 1) - k=floor((khi+klo)/2); - if (x(k) > xnew(i)) - khi=k; - else - klo=k; - endif; - endwhile; - h=x(khi)-x(klo); - a=(x(khi)-xnew(i))/h; - b=(xnew(i)-x(klo))/h; - ynew(i)=a*y(klo)+b*y(khi)+((a^3-a)*y2(klo)+(b^3-b)*y2(khi))*(h*h)/6.0; -endfor; -endfunction; - -## Savitzky-Golay smoothing filter -## usage: [xsavgol,ysavgol]=savgol(x,y,nl,nr,m) -## example: x=0:0.01:3;y1=sin(x.^3);y=y1+(rand(1,301)-0.5)/3; -## [xsavgol,ysavgol]=savgol(x,y,10,10,2); -## ##plot(x,y,"+",xsavgol,ysavgol,x,y1) -## Given vectors x, y containing a tabulated data y=f(x) with -## equally spaced x's this function calculates smoothed data -## ysavgol=g(xsavgol) by Savitzky-Golay smoothing filter. -## nl is the number of leftward (past) data points used, while -## nr is the number of rightward (future) data points, making -## the total number of data points used nl+nr+1. m is the order -## of the smoothing polynomial, also equal to the highest -## conserved moment; usual values are m=2 or m=4. -## The idea of Savitzky-Golay filtering is to smooth the -## underlying data y=f(x) within the moving window not by a -## constant (whose estimate is the average), but by a poly- -## nomial of higher order. Thus for a point y(i) the function -## savgol fits by a least-squares method a polynomial to -## points y(i-nl), ..., y(i+nr) in the moving window, and -## then set g(i-nl+1) to the value of that polynomial at -## position x(i). -## Zdenek Remes, Mai 22, 1999 - -function [xnew,ynew]=savgol(x,y,nl, nr, M) - - if max(diff(x,2))>100*eps - error("The x's must be equally spaced.") - endif - for i=-nl:nr - for j=0:M - A(i+nl+1,j+1)=i^j; - endfor - endfor - AA=inv(A'*A); - for i=-nl:nr - cc=0; - for m=0:M - cc=cc+AA(1,m+1)*i^m; - endfor - c(i+nl+1)=cc; - endfor - - nx=length(x); - for i=nl:nx-nr-1 - yy=0; - for j=-nl:nr - yy=yy+c(j+nl+1)*y(i+j+1); - endfor - xnew(i-nl+1)=x(i+1); - ynew(i-nl+1)=yy; - endfor -endfunction - -## x=0:0.01:3; -## y1=sin(x.^3); -## y=y1+(rand(1,301)-0.5)/3; -## [xsavgol,ysavgol]=savgol(x,y,10,10,2); -## plot(x,y,"+",xsavgol,ysavgol,x,y1); -## pause; -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 ]; -##load -force CPNA.dat; -##[xs,ys]=savgol(x,y,5,5,4); -##save -ascii CPNA.sm xs ys; - -load -force CFBr.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFBr.sm xs ys; -printf("CFBr.sm\n"); -load -force CFC0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFC0.sm xs ys; -printf("CFC0.sm\n"); -load -force CFC3.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFC3.sm xs ys; -printf("CFC3.sm\n"); -load -force CFCF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFCF.sm xs ys; -printf("CFCF.sm\n"); -load -force CFCL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFCL.sm xs ys; -printf("CFCL.sm\n"); -load -force CFCN.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFCN.sm xs ys; -printf("CFCN.sm\n"); -load -force CFCO.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFCO.sm xs ys; -printf("CFCO.sm\n"); -load -force CFCP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFCP.sm xs ys; -printf("CFCP.sm\n"); -load -force CFCW.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFCW.sm xs ys; -printf("CFCW.sm\n"); -load -force CFF_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFF_.sm xs ys; -printf("CFF_.sm\n"); -load -force CFFe.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFFe.sm xs ys; -printf("CFFe.sm\n"); -load -force CFHL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFHL.sm xs ys; -printf("CFHL.sm\n"); -load -force CFMg.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFMg.sm xs ys; -printf("CFMg.sm\n"); -load -force CFMn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFMn.sm xs ys; -printf("CFMn.sm\n"); -load -force CFN0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFN0.sm xs ys; -printf("CFN0.sm\n"); -load -force CFNA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFNA.sm xs ys; -printf("CFNA.sm\n"); -load -force CFNC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFNC.sm xs ys; -printf("CFNC.sm\n"); -load -force CFND.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFND.sm xs ys; -printf("CFND.sm\n"); -load -force CFNP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFNP.sm xs ys; -printf("CFNP.sm\n"); -load -force CFNR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFNR.sm xs ys; -printf("CFNR.sm\n"); -load -force CFNS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFNS.sm xs ys; -printf("CFNS.sm\n"); -load -force CFOA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFOA.sm xs ys; -printf("CFOA.sm\n"); -load -force CFOC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFOC.sm xs ys; -printf("CFOC.sm\n"); -load -force CFOD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFOD.sm xs ys; -printf("CFOD.sm\n"); -load -force CFOE.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFOE.sm xs ys; -printf("CFOE.sm\n"); -load -force CFOR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFOR.sm xs ys; -printf("CFOR.sm\n"); -load -force CFOS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFOS.sm xs ys; -printf("CFOS.sm\n"); -load -force CFP_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFP_.sm xs ys; -printf("CFP_.sm\n"); -load -force CFSA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFSA.sm xs ys; -printf("CFSA.sm\n"); -load -force CFSD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFSD.sm xs ys; -printf("CFSD.sm\n"); -load -force CFV_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFV_.sm xs ys; -printf("CFV_.sm\n"); -load -force CFZn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFZn.sm xs ys; -printf("CFZn.sm\n"); -load -force CFcF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFcF.sm xs ys; -printf("CFcF.sm\n"); -load -force CFcP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CFcP.sm xs ys; -printf("CFcP.sm\n"); -load -force CNBr.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNBr.sm xs ys; -printf("CNBr.sm\n"); -load -force CNC0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNC0.sm xs ys; -printf("CNC0.sm\n"); -load -force CNC3.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNC3.sm xs ys; -printf("CNC3.sm\n"); -load -force CNCF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNCF.sm xs ys; -printf("CNCF.sm\n"); -load -force CNCL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNCL.sm xs ys; -printf("CNCL.sm\n"); -load -force CNCN.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNCN.sm xs ys; -printf("CNCN.sm\n"); -load -force CNCO.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNCO.sm xs ys; -printf("CNCO.sm\n"); -load -force CNCP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNCP.sm xs ys; -printf("CNCP.sm\n"); -load -force CNCW.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNCW.sm xs ys; -printf("CNCW.sm\n"); -load -force CNF_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNF_.sm xs ys; -printf("CNF_.sm\n"); -load -force CNFe.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNFe.sm xs ys; -printf("CNFe.sm\n"); -load -force CNHL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNHL.sm xs ys; -printf("CNHL.sm\n"); -load -force CNMg.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNMg.sm xs ys; -printf("CNMg.sm\n"); -load -force CNMn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNMn.sm xs ys; -printf("CNMn.sm\n"); -load -force CNN0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNN0.sm xs ys; -printf("CNN0.sm\n"); -load -force CNNA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNNA.sm xs ys; -printf("CNNA.sm\n"); -load -force CNNC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNNC.sm xs ys; -printf("CNNC.sm\n"); -load -force CNND.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNND.sm xs ys; -printf("CNND.sm\n"); -load -force CNNP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNNP.sm xs ys; -printf("CNNP.sm\n"); -load -force CNNR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNNR.sm xs ys; -printf("CNNR.sm\n"); -load -force CNNS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNNS.sm xs ys; -printf("CNNS.sm\n"); -load -force CNOA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNOA.sm xs ys; -printf("CNOA.sm\n"); -load -force CNOC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNOC.sm xs ys; -printf("CNOC.sm\n"); -load -force CNOD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNOD.sm xs ys; -printf("CNOD.sm\n"); -load -force CNOE.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNOE.sm xs ys; -printf("CNOE.sm\n"); -load -force CNOR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNOR.sm xs ys; -printf("CNOR.sm\n"); -load -force CNOS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNOS.sm xs ys; -printf("CNOS.sm\n"); -load -force CNP_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNP_.sm xs ys; -printf("CNP_.sm\n"); -load -force CNSA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNSA.sm xs ys; -printf("CNSA.sm\n"); -load -force CNSD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNSD.sm xs ys; -printf("CNSD.sm\n"); -load -force CNV_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNV_.sm xs ys; -printf("CNV_.sm\n"); -load -force CNZn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNZn.sm xs ys; -printf("CNZn.sm\n"); -load -force CNcF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNcF.sm xs ys; -printf("CNcF.sm\n"); -load -force CNcP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CNcP.sm xs ys; -printf("CNcP.sm\n"); -load -force COBr.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COBr.sm xs ys; -printf("COBr.sm\n"); -load -force COC0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COC0.sm xs ys; -printf("COC0.sm\n"); -load -force COC3.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COC3.sm xs ys; -printf("COC3.sm\n"); -load -force COCF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COCF.sm xs ys; -printf("COCF.sm\n"); -load -force COCL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COCL.sm xs ys; -printf("COCL.sm\n"); -load -force COCN.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COCN.sm xs ys; -printf("COCN.sm\n"); -load -force COCO.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COCO.sm xs ys; -printf("COCO.sm\n"); -load -force COCP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COCP.sm xs ys; -printf("COCP.sm\n"); -load -force COCW.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COCW.sm xs ys; -printf("COCW.sm\n"); -load -force COF_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COF_.sm xs ys; -printf("COF_.sm\n"); -load -force COFe.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COFe.sm xs ys; -printf("COFe.sm\n"); -load -force COHL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COHL.sm xs ys; -printf("COHL.sm\n"); -load -force COMg.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COMg.sm xs ys; -printf("COMg.sm\n"); -load -force COMn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COMn.sm xs ys; -printf("COMn.sm\n"); -load -force CON0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CON0.sm xs ys; -printf("CON0.sm\n"); -load -force CONA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CONA.sm xs ys; -printf("CONA.sm\n"); -load -force CONC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CONC.sm xs ys; -printf("CONC.sm\n"); -load -force COND.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COND.sm xs ys; -printf("COND.sm\n"); -load -force CONP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CONP.sm xs ys; -printf("CONP.sm\n"); -load -force CONR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CONR.sm xs ys; -printf("CONR.sm\n"); -load -force CONS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CONS.sm xs ys; -printf("CONS.sm\n"); -load -force COOA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COOA.sm xs ys; -printf("COOA.sm\n"); -load -force COOC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COOC.sm xs ys; -printf("COOC.sm\n"); -load -force COOD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COOD.sm xs ys; -printf("COOD.sm\n"); -load -force COOE.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COOE.sm xs ys; -printf("COOE.sm\n"); -load -force COOR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COOR.sm xs ys; -printf("COOR.sm\n"); -load -force COOS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COOS.sm xs ys; -printf("COOS.sm\n"); -load -force COP_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COP_.sm xs ys; -printf("COP_.sm\n"); -load -force COSA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COSA.sm xs ys; -printf("COSA.sm\n"); -load -force COSD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COSD.sm xs ys; -printf("COSD.sm\n"); -load -force COV_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COV_.sm xs ys; -printf("COV_.sm\n"); -load -force COZn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COZn.sm xs ys; -printf("COZn.sm\n"); -load -force COcF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COcF.sm xs ys; -printf("COcF.sm\n"); -load -force COcP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii COcP.sm xs ys; -printf("COcP.sm\n"); -load -force CPBr.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPBr.sm xs ys; -printf("CPBr.sm\n"); -load -force CPC0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPC0.sm xs ys; -printf("CPC0.sm\n"); -load -force CPC3.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPC3.sm xs ys; -printf("CPC3.sm\n"); -load -force CPCF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPCF.sm xs ys; -printf("CPCF.sm\n"); -load -force CPCL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPCL.sm xs ys; -printf("CPCL.sm\n"); -load -force CPCN.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPCN.sm xs ys; -printf("CPCN.sm\n"); -load -force CPCO.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPCO.sm xs ys; -printf("CPCO.sm\n"); -load -force CPCP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPCP.sm xs ys; -printf("CPCP.sm\n"); -load -force CPCW.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPCW.sm xs ys; -printf("CPCW.sm\n"); -load -force CPF_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPF_.sm xs ys; -printf("CPF_.sm\n"); -load -force CPFe.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPFe.sm xs ys; -printf("CPFe.sm\n"); -load -force CPHL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPHL.sm xs ys; -printf("CPHL.sm\n"); -load -force CPMg.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPMg.sm xs ys; -printf("CPMg.sm\n"); -load -force CPMn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPMn.sm xs ys; -printf("CPMn.sm\n"); -load -force CPN0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPN0.sm xs ys; -printf("CPN0.sm\n"); -load -force CPNA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPNA.sm xs ys; -printf("CPNA.sm\n"); -load -force CPNC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPNC.sm xs ys; -printf("CPNC.sm\n"); -load -force CPND.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPND.sm xs ys; -printf("CPND.sm\n"); -load -force CPNP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPNP.sm xs ys; -printf("CPNP.sm\n"); -load -force CPNR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPNR.sm xs ys; -printf("CPNR.sm\n"); -load -force CPNS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPNS.sm xs ys; -printf("CPNS.sm\n"); -load -force CPOA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPOA.sm xs ys; -printf("CPOA.sm\n"); -load -force CPOC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPOC.sm xs ys; -printf("CPOC.sm\n"); -load -force CPOD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPOD.sm xs ys; -printf("CPOD.sm\n"); -load -force CPOE.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPOE.sm xs ys; -printf("CPOE.sm\n"); -load -force CPOR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPOR.sm xs ys; -printf("CPOR.sm\n"); -load -force CPOS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPOS.sm xs ys; -printf("CPOS.sm\n"); -load -force CPP_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPP_.sm xs ys; -printf("CPP_.sm\n"); -load -force CPSA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPSA.sm xs ys; -printf("CPSA.sm\n"); -load -force CPSD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPSD.sm xs ys; -printf("CPSD.sm\n"); -load -force CPV_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPV_.sm xs ys; -printf("CPV_.sm\n"); -load -force CPZn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPZn.sm xs ys; -printf("CPZn.sm\n"); -load -force CPcF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPcF.sm xs ys; -printf("CPcF.sm\n"); -load -force CPcP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii CPcP.sm xs ys; -printf("CPcP.sm\n"); -load -force HHBr.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHBr.sm xs ys; -printf("HHBr.sm\n"); -load -force HHC0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHC0.sm xs ys; -printf("HHC0.sm\n"); -load -force HHC3.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHC3.sm xs ys; -printf("HHC3.sm\n"); -load -force HHCF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHCF.sm xs ys; -printf("HHCF.sm\n"); -load -force HHCL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHCL.sm xs ys; -printf("HHCL.sm\n"); -load -force HHCN.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHCN.sm xs ys; -printf("HHCN.sm\n"); -load -force HHCO.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHCO.sm xs ys; -printf("HHCO.sm\n"); -load -force HHCP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHCP.sm xs ys; -printf("HHCP.sm\n"); -load -force HHCW.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHCW.sm xs ys; -printf("HHCW.sm\n"); -load -force HHF_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHF_.sm xs ys; -printf("HHF_.sm\n"); -load -force HHFe.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHFe.sm xs ys; -printf("HHFe.sm\n"); -load -force HHHL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHHL.sm xs ys; -printf("HHHL.sm\n"); -load -force HHMg.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHMg.sm xs ys; -printf("HHMg.sm\n"); -load -force HHMn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHMn.sm xs ys; -printf("HHMn.sm\n"); -load -force HHN0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHN0.sm xs ys; -printf("HHN0.sm\n"); -load -force HHNA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHNA.sm xs ys; -printf("HHNA.sm\n"); -load -force HHNC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHNC.sm xs ys; -printf("HHNC.sm\n"); -load -force HHND.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHND.sm xs ys; -printf("HHND.sm\n"); -load -force HHNP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHNP.sm xs ys; -printf("HHNP.sm\n"); -load -force HHNR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHNR.sm xs ys; -printf("HHNR.sm\n"); -load -force HHNS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHNS.sm xs ys; -printf("HHNS.sm\n"); -load -force HHOA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHOA.sm xs ys; -printf("HHOA.sm\n"); -load -force HHOC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHOC.sm xs ys; -printf("HHOC.sm\n"); -load -force HHOD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHOD.sm xs ys; -printf("HHOD.sm\n"); -load -force HHOE.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHOE.sm xs ys; -printf("HHOE.sm\n"); -load -force HHOR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHOR.sm xs ys; -printf("HHOR.sm\n"); -load -force HHOS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHOS.sm xs ys; -printf("HHOS.sm\n"); -load -force HHP_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHP_.sm xs ys; -printf("HHP_.sm\n"); -load -force HHSA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHSA.sm xs ys; -printf("HHSA.sm\n"); -load -force HHSD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHSD.sm xs ys; -printf("HHSD.sm\n"); -load -force HHV_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHV_.sm xs ys; -printf("HHV_.sm\n"); -load -force HHZn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHZn.sm xs ys; -printf("HHZn.sm\n"); -load -force HHcF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHcF.sm xs ys; -printf("HHcF.sm\n"); -load -force HHcP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii HHcP.sm xs ys; -printf("HHcP.sm\n"); -load -force NCBr.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCBr.sm xs ys; -printf("NCBr.sm\n"); -load -force NCC0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCC0.sm xs ys; -printf("NCC0.sm\n"); -load -force NCC3.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCC3.sm xs ys; -printf("NCC3.sm\n"); -load -force NCCF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCCF.sm xs ys; -printf("NCCF.sm\n"); -load -force NCCL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCCL.sm xs ys; -printf("NCCL.sm\n"); -load -force NCCN.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCCN.sm xs ys; -printf("NCCN.sm\n"); -load -force NCCO.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCCO.sm xs ys; -printf("NCCO.sm\n"); -load -force NCCP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCCP.sm xs ys; -printf("NCCP.sm\n"); -load -force NCCW.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCCW.sm xs ys; -printf("NCCW.sm\n"); -load -force NCF_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCF_.sm xs ys; -printf("NCF_.sm\n"); -load -force NCFe.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCFe.sm xs ys; -printf("NCFe.sm\n"); -load -force NCHL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCHL.sm xs ys; -printf("NCHL.sm\n"); -load -force NCMg.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCMg.sm xs ys; -printf("NCMg.sm\n"); -load -force NCMn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCMn.sm xs ys; -printf("NCMn.sm\n"); -load -force NCN0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCN0.sm xs ys; -printf("NCN0.sm\n"); -load -force NCNA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCNA.sm xs ys; -printf("NCNA.sm\n"); -load -force NCNC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCNC.sm xs ys; -printf("NCNC.sm\n"); -load -force NCND.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCND.sm xs ys; -printf("NCND.sm\n"); -load -force NCNP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCNP.sm xs ys; -printf("NCNP.sm\n"); -load -force NCNR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCNR.sm xs ys; -printf("NCNR.sm\n"); -load -force NCNS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCNS.sm xs ys; -printf("NCNS.sm\n"); -load -force NCOA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCOA.sm xs ys; -printf("NCOA.sm\n"); -load -force NCOC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCOC.sm xs ys; -printf("NCOC.sm\n"); -load -force NCOD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCOD.sm xs ys; -printf("NCOD.sm\n"); -load -force NCOE.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCOE.sm xs ys; -printf("NCOE.sm\n"); -load -force NCOR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCOR.sm xs ys; -printf("NCOR.sm\n"); -load -force NCOS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCOS.sm xs ys; -printf("NCOS.sm\n"); -load -force NCP_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCP_.sm xs ys; -printf("NCP_.sm\n"); -load -force NCSA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCSA.sm xs ys; -printf("NCSA.sm\n"); -load -force NCSD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCSD.sm xs ys; -printf("NCSD.sm\n"); -load -force NCV_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCV_.sm xs ys; -printf("NCV_.sm\n"); -load -force NCZn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCZn.sm xs ys; -printf("NCZn.sm\n"); -load -force NCcF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCcF.sm xs ys; -printf("NCcF.sm\n"); -load -force NCcP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NCcP.sm xs ys; -printf("NCcP.sm\n"); -load -force NDBr.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDBr.sm xs ys; -printf("NDBr.sm\n"); -load -force NDC0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDC0.sm xs ys; -printf("NDC0.sm\n"); -load -force NDC3.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDC3.sm xs ys; -printf("NDC3.sm\n"); -load -force NDCF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDCF.sm xs ys; -printf("NDCF.sm\n"); -load -force NDCL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDCL.sm xs ys; -printf("NDCL.sm\n"); -load -force NDCN.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDCN.sm xs ys; -printf("NDCN.sm\n"); -load -force NDCO.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDCO.sm xs ys; -printf("NDCO.sm\n"); -load -force NDCP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDCP.sm xs ys; -printf("NDCP.sm\n"); -load -force NDCW.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDCW.sm xs ys; -printf("NDCW.sm\n"); -load -force NDF_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDF_.sm xs ys; -printf("NDF_.sm\n"); -load -force NDFe.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDFe.sm xs ys; -printf("NDFe.sm\n"); -load -force NDHL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDHL.sm xs ys; -printf("NDHL.sm\n"); -load -force NDMg.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDMg.sm xs ys; -printf("NDMg.sm\n"); -load -force NDMn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDMn.sm xs ys; -printf("NDMn.sm\n"); -load -force NDN0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDN0.sm xs ys; -printf("NDN0.sm\n"); -load -force NDNA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDNA.sm xs ys; -printf("NDNA.sm\n"); -load -force NDNC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDNC.sm xs ys; -printf("NDNC.sm\n"); -load -force NDND.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDND.sm xs ys; -printf("NDND.sm\n"); -load -force NDNP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDNP.sm xs ys; -printf("NDNP.sm\n"); -load -force NDNR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDNR.sm xs ys; -printf("NDNR.sm\n"); -load -force NDNS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDNS.sm xs ys; -printf("NDNS.sm\n"); -load -force NDOA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDOA.sm xs ys; -printf("NDOA.sm\n"); -load -force NDOC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDOC.sm xs ys; -printf("NDOC.sm\n"); -load -force NDOD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDOD.sm xs ys; -printf("NDOD.sm\n"); -load -force NDOE.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDOE.sm xs ys; -printf("NDOE.sm\n"); -load -force NDOR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDOR.sm xs ys; -printf("NDOR.sm\n"); -load -force NDOS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDOS.sm xs ys; -printf("NDOS.sm\n"); -load -force NDP_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDP_.sm xs ys; -printf("NDP_.sm\n"); -load -force NDSA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDSA.sm xs ys; -printf("NDSA.sm\n"); -load -force NDSD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDSD.sm xs ys; -printf("NDSD.sm\n"); -load -force NDV_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDV_.sm xs ys; -printf("NDV_.sm\n"); -load -force NDZn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDZn.sm xs ys; -printf("NDZn.sm\n"); -load -force NDcF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDcF.sm xs ys; -printf("NDcF.sm\n"); -load -force NDcP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NDcP.sm xs ys; -printf("NDcP.sm\n"); -load -force NRBr.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRBr.sm xs ys; -printf("NRBr.sm\n"); -load -force NRC0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRC0.sm xs ys; -printf("NRC0.sm\n"); -load -force NRC3.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRC3.sm xs ys; -printf("NRC3.sm\n"); -load -force NRCF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRCF.sm xs ys; -printf("NRCF.sm\n"); -load -force NRCL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRCL.sm xs ys; -printf("NRCL.sm\n"); -load -force NRCN.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRCN.sm xs ys; -printf("NRCN.sm\n"); -load -force NRCO.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRCO.sm xs ys; -printf("NRCO.sm\n"); -load -force NRCP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRCP.sm xs ys; -printf("NRCP.sm\n"); -load -force NRCW.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRCW.sm xs ys; -printf("NRCW.sm\n"); -load -force NRF_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRF_.sm xs ys; -printf("NRF_.sm\n"); -load -force NRFe.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRFe.sm xs ys; -printf("NRFe.sm\n"); -load -force NRHL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRHL.sm xs ys; -printf("NRHL.sm\n"); -load -force NRMg.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRMg.sm xs ys; -printf("NRMg.sm\n"); -load -force NRMn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRMn.sm xs ys; -printf("NRMn.sm\n"); -load -force NRN0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRN0.sm xs ys; -printf("NRN0.sm\n"); -load -force NRNA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRNA.sm xs ys; -printf("NRNA.sm\n"); -load -force NRNC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRNC.sm xs ys; -printf("NRNC.sm\n"); -load -force NRND.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRND.sm xs ys; -printf("NRND.sm\n"); -load -force NRNP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRNP.sm xs ys; -printf("NRNP.sm\n"); -load -force NRNR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRNR.sm xs ys; -printf("NRNR.sm\n"); -load -force NRNS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRNS.sm xs ys; -printf("NRNS.sm\n"); -load -force NROA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NROA.sm xs ys; -printf("NROA.sm\n"); -load -force NROC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NROC.sm xs ys; -printf("NROC.sm\n"); -load -force NROD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NROD.sm xs ys; -printf("NROD.sm\n"); -load -force NROE.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NROE.sm xs ys; -printf("NROE.sm\n"); -load -force NROR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NROR.sm xs ys; -printf("NROR.sm\n"); -load -force NROS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NROS.sm xs ys; -printf("NROS.sm\n"); -load -force NRP_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRP_.sm xs ys; -printf("NRP_.sm\n"); -load -force NRSA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRSA.sm xs ys; -printf("NRSA.sm\n"); -load -force NRSD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRSD.sm xs ys; -printf("NRSD.sm\n"); -load -force NRV_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRV_.sm xs ys; -printf("NRV_.sm\n"); -load -force NRZn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRZn.sm xs ys; -printf("NRZn.sm\n"); -load -force NRcF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRcF.sm xs ys; -printf("NRcF.sm\n"); -load -force NRcP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii NRcP.sm xs ys; -printf("NRcP.sm\n"); -load -force OABr.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OABr.sm xs ys; -printf("OABr.sm\n"); -load -force OAC0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OAC0.sm xs ys; -printf("OAC0.sm\n"); -load -force OAC3.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OAC3.sm xs ys; -printf("OAC3.sm\n"); -load -force OACF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OACF.sm xs ys; -printf("OACF.sm\n"); -load -force OACL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OACL.sm xs ys; -printf("OACL.sm\n"); -load -force OACN.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OACN.sm xs ys; -printf("OACN.sm\n"); -load -force OACO.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OACO.sm xs ys; -printf("OACO.sm\n"); -load -force OACP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OACP.sm xs ys; -printf("OACP.sm\n"); -load -force OACW.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OACW.sm xs ys; -printf("OACW.sm\n"); -load -force OAF_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OAF_.sm xs ys; -printf("OAF_.sm\n"); -load -force OAFe.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OAFe.sm xs ys; -printf("OAFe.sm\n"); -load -force OAHL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OAHL.sm xs ys; -printf("OAHL.sm\n"); -load -force OAMg.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OAMg.sm xs ys; -printf("OAMg.sm\n"); -load -force OAMn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OAMn.sm xs ys; -printf("OAMn.sm\n"); -load -force OAN0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OAN0.sm xs ys; -printf("OAN0.sm\n"); -load -force OANA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OANA.sm xs ys; -printf("OANA.sm\n"); -load -force OANC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OANC.sm xs ys; -printf("OANC.sm\n"); -load -force OAND.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OAND.sm xs ys; -printf("OAND.sm\n"); -load -force OANP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OANP.sm xs ys; -printf("OANP.sm\n"); -load -force OANR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OANR.sm xs ys; -printf("OANR.sm\n"); -load -force OANS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OANS.sm xs ys; -printf("OANS.sm\n"); -load -force OAOA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OAOA.sm xs ys; -printf("OAOA.sm\n"); -load -force OAOC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OAOC.sm xs ys; -printf("OAOC.sm\n"); -load -force OAOD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OAOD.sm xs ys; -printf("OAOD.sm\n"); -load -force OAOE.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OAOE.sm xs ys; -printf("OAOE.sm\n"); -load -force OAOR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OAOR.sm xs ys; -printf("OAOR.sm\n"); -load -force OAOS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OAOS.sm xs ys; -printf("OAOS.sm\n"); -load -force OAP_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OAP_.sm xs ys; -printf("OAP_.sm\n"); -load -force OASA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OASA.sm xs ys; -printf("OASA.sm\n"); -load -force OASD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OASD.sm xs ys; -printf("OASD.sm\n"); -load -force OAV_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OAV_.sm xs ys; -printf("OAV_.sm\n"); -load -force OAZn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OAZn.sm xs ys; -printf("OAZn.sm\n"); -load -force OAcF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OAcF.sm xs ys; -printf("OAcF.sm\n"); -load -force OAcP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OAcP.sm xs ys; -printf("OAcP.sm\n"); -load -force OCBr.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCBr.sm xs ys; -printf("OCBr.sm\n"); -load -force OCC0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCC0.sm xs ys; -printf("OCC0.sm\n"); -load -force OCC3.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCC3.sm xs ys; -printf("OCC3.sm\n"); -load -force OCCF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCCF.sm xs ys; -printf("OCCF.sm\n"); -load -force OCCL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCCL.sm xs ys; -printf("OCCL.sm\n"); -load -force OCCN.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCCN.sm xs ys; -printf("OCCN.sm\n"); -load -force OCCO.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCCO.sm xs ys; -printf("OCCO.sm\n"); -load -force OCCP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCCP.sm xs ys; -printf("OCCP.sm\n"); -load -force OCCW.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCCW.sm xs ys; -printf("OCCW.sm\n"); -load -force OCF_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCF_.sm xs ys; -printf("OCF_.sm\n"); -load -force OCFe.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCFe.sm xs ys; -printf("OCFe.sm\n"); -load -force OCHL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCHL.sm xs ys; -printf("OCHL.sm\n"); -load -force OCMg.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCMg.sm xs ys; -printf("OCMg.sm\n"); -load -force OCMn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCMn.sm xs ys; -printf("OCMn.sm\n"); -load -force OCN0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCN0.sm xs ys; -printf("OCN0.sm\n"); -load -force OCNA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCNA.sm xs ys; -printf("OCNA.sm\n"); -load -force OCNC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCNC.sm xs ys; -printf("OCNC.sm\n"); -load -force OCND.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCND.sm xs ys; -printf("OCND.sm\n"); -load -force OCNP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCNP.sm xs ys; -printf("OCNP.sm\n"); -load -force OCNR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCNR.sm xs ys; -printf("OCNR.sm\n"); -load -force OCNS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCNS.sm xs ys; -printf("OCNS.sm\n"); -load -force OCOA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCOA.sm xs ys; -printf("OCOA.sm\n"); -load -force OCOC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCOC.sm xs ys; -printf("OCOC.sm\n"); -load -force OCOD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCOD.sm xs ys; -printf("OCOD.sm\n"); -load -force OCOE.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCOE.sm xs ys; -printf("OCOE.sm\n"); -load -force OCOR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCOR.sm xs ys; -printf("OCOR.sm\n"); -load -force OCOS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCOS.sm xs ys; -printf("OCOS.sm\n"); -load -force OCP_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCP_.sm xs ys; -printf("OCP_.sm\n"); -load -force OCSA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCSA.sm xs ys; -printf("OCSA.sm\n"); -load -force OCSD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCSD.sm xs ys; -printf("OCSD.sm\n"); -load -force OCV_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCV_.sm xs ys; -printf("OCV_.sm\n"); -load -force OCZn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCZn.sm xs ys; -printf("OCZn.sm\n"); -load -force OCcF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCcF.sm xs ys; -printf("OCcF.sm\n"); -load -force OCcP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OCcP.sm xs ys; -printf("OCcP.sm\n"); -load -force ODBr.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODBr.sm xs ys; -printf("ODBr.sm\n"); -load -force ODC0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODC0.sm xs ys; -printf("ODC0.sm\n"); -load -force ODC3.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODC3.sm xs ys; -printf("ODC3.sm\n"); -load -force ODCF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODCF.sm xs ys; -printf("ODCF.sm\n"); -load -force ODCL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODCL.sm xs ys; -printf("ODCL.sm\n"); -load -force ODCN.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODCN.sm xs ys; -printf("ODCN.sm\n"); -load -force ODCO.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODCO.sm xs ys; -printf("ODCO.sm\n"); -load -force ODCP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODCP.sm xs ys; -printf("ODCP.sm\n"); -load -force ODCW.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODCW.sm xs ys; -printf("ODCW.sm\n"); -load -force ODF_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODF_.sm xs ys; -printf("ODF_.sm\n"); -load -force ODFe.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODFe.sm xs ys; -printf("ODFe.sm\n"); -load -force ODHL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODHL.sm xs ys; -printf("ODHL.sm\n"); -load -force ODMg.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODMg.sm xs ys; -printf("ODMg.sm\n"); -load -force ODMn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODMn.sm xs ys; -printf("ODMn.sm\n"); -load -force ODN0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODN0.sm xs ys; -printf("ODN0.sm\n"); -load -force ODNA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODNA.sm xs ys; -printf("ODNA.sm\n"); -load -force ODNC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODNC.sm xs ys; -printf("ODNC.sm\n"); -load -force ODND.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODND.sm xs ys; -printf("ODND.sm\n"); -load -force ODNP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODNP.sm xs ys; -printf("ODNP.sm\n"); -load -force ODNR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODNR.sm xs ys; -printf("ODNR.sm\n"); -load -force ODNS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODNS.sm xs ys; -printf("ODNS.sm\n"); -load -force ODOA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODOA.sm xs ys; -printf("ODOA.sm\n"); -load -force ODOC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODOC.sm xs ys; -printf("ODOC.sm\n"); -load -force ODOD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODOD.sm xs ys; -printf("ODOD.sm\n"); -load -force ODOE.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODOE.sm xs ys; -printf("ODOE.sm\n"); -load -force ODOR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODOR.sm xs ys; -printf("ODOR.sm\n"); -load -force ODOS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODOS.sm xs ys; -printf("ODOS.sm\n"); -load -force ODP_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODP_.sm xs ys; -printf("ODP_.sm\n"); -load -force ODSA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODSA.sm xs ys; -printf("ODSA.sm\n"); -load -force ODSD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODSD.sm xs ys; -printf("ODSD.sm\n"); -load -force ODV_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODV_.sm xs ys; -printf("ODV_.sm\n"); -load -force ODZn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODZn.sm xs ys; -printf("ODZn.sm\n"); -load -force ODcF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODcF.sm xs ys; -printf("ODcF.sm\n"); -load -force ODcP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii ODcP.sm xs ys; -printf("ODcP.sm\n"); -load -force OWBr.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWBr.sm xs ys; -printf("OWBr.sm\n"); -load -force OWC0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWC0.sm xs ys; -printf("OWC0.sm\n"); -load -force OWC3.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWC3.sm xs ys; -printf("OWC3.sm\n"); -load -force OWCF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWCF.sm xs ys; -printf("OWCF.sm\n"); -load -force OWCL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWCL.sm xs ys; -printf("OWCL.sm\n"); -load -force OWCN.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWCN.sm xs ys; -printf("OWCN.sm\n"); -load -force OWCO.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWCO.sm xs ys; -printf("OWCO.sm\n"); -load -force OWCP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWCP.sm xs ys; -printf("OWCP.sm\n"); -load -force OWCW.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWCW.sm xs ys; -printf("OWCW.sm\n"); -load -force OWF_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWF_.sm xs ys; -printf("OWF_.sm\n"); -load -force OWFe.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWFe.sm xs ys; -printf("OWFe.sm\n"); -load -force OWHL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWHL.sm xs ys; -printf("OWHL.sm\n"); -load -force OWMg.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWMg.sm xs ys; -printf("OWMg.sm\n"); -load -force OWMn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWMn.sm xs ys; -printf("OWMn.sm\n"); -load -force OWN0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWN0.sm xs ys; -printf("OWN0.sm\n"); -load -force OWNA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWNA.sm xs ys; -printf("OWNA.sm\n"); -load -force OWNC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWNC.sm xs ys; -printf("OWNC.sm\n"); -load -force OWND.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWND.sm xs ys; -printf("OWND.sm\n"); -load -force OWNP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWNP.sm xs ys; -printf("OWNP.sm\n"); -load -force OWNR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWNR.sm xs ys; -printf("OWNR.sm\n"); -load -force OWNS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWNS.sm xs ys; -printf("OWNS.sm\n"); -load -force OWOA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWOA.sm xs ys; -printf("OWOA.sm\n"); -load -force OWOC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWOC.sm xs ys; -printf("OWOC.sm\n"); -load -force OWOD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWOD.sm xs ys; -printf("OWOD.sm\n"); -load -force OWOE.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWOE.sm xs ys; -printf("OWOE.sm\n"); -load -force OWOR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWOR.sm xs ys; -printf("OWOR.sm\n"); -load -force OWOS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWOS.sm xs ys; -printf("OWOS.sm\n"); -load -force OWP_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWP_.sm xs ys; -printf("OWP_.sm\n"); -load -force OWSA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWSA.sm xs ys; -printf("OWSA.sm\n"); -load -force OWSD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWSD.sm xs ys; -printf("OWSD.sm\n"); -load -force OWV_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWV_.sm xs ys; -printf("OWV_.sm\n"); -load -force OWZn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWZn.sm xs ys; -printf("OWZn.sm\n"); -load -force OWcF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWcF.sm xs ys; -printf("OWcF.sm\n"); -load -force OWcP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii OWcP.sm xs ys; -printf("OWcP.sm\n"); -load -force SABr.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SABr.sm xs ys; -printf("SABr.sm\n"); -load -force SAC0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SAC0.sm xs ys; -printf("SAC0.sm\n"); -load -force SAC3.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SAC3.sm xs ys; -printf("SAC3.sm\n"); -load -force SACF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SACF.sm xs ys; -printf("SACF.sm\n"); -load -force SACL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SACL.sm xs ys; -printf("SACL.sm\n"); -load -force SACN.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SACN.sm xs ys; -printf("SACN.sm\n"); -load -force SACO.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SACO.sm xs ys; -printf("SACO.sm\n"); -load -force SACP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SACP.sm xs ys; -printf("SACP.sm\n"); -load -force SACW.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SACW.sm xs ys; -printf("SACW.sm\n"); -load -force SAF_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SAF_.sm xs ys; -printf("SAF_.sm\n"); -load -force SAFe.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SAFe.sm xs ys; -printf("SAFe.sm\n"); -load -force SAHL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SAHL.sm xs ys; -printf("SAHL.sm\n"); -load -force SAMg.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SAMg.sm xs ys; -printf("SAMg.sm\n"); -load -force SAMn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SAMn.sm xs ys; -printf("SAMn.sm\n"); -load -force SAN0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SAN0.sm xs ys; -printf("SAN0.sm\n"); -load -force SANA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SANA.sm xs ys; -printf("SANA.sm\n"); -load -force SANC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SANC.sm xs ys; -printf("SANC.sm\n"); -load -force SAND.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SAND.sm xs ys; -printf("SAND.sm\n"); -load -force SANP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SANP.sm xs ys; -printf("SANP.sm\n"); -load -force SANR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SANR.sm xs ys; -printf("SANR.sm\n"); -load -force SANS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SANS.sm xs ys; -printf("SANS.sm\n"); -load -force SAOA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SAOA.sm xs ys; -printf("SAOA.sm\n"); -load -force SAOC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SAOC.sm xs ys; -printf("SAOC.sm\n"); -load -force SAOD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SAOD.sm xs ys; -printf("SAOD.sm\n"); -load -force SAOE.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SAOE.sm xs ys; -printf("SAOE.sm\n"); -load -force SAOR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SAOR.sm xs ys; -printf("SAOR.sm\n"); -load -force SAOS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SAOS.sm xs ys; -printf("SAOS.sm\n"); -load -force SAP_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SAP_.sm xs ys; -printf("SAP_.sm\n"); -load -force SASA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SASA.sm xs ys; -printf("SASA.sm\n"); -load -force SASD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SASD.sm xs ys; -printf("SASD.sm\n"); -load -force SAV_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SAV_.sm xs ys; -printf("SAV_.sm\n"); -load -force SAZn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SAZn.sm xs ys; -printf("SAZn.sm\n"); -load -force SAcF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SAcF.sm xs ys; -printf("SAcF.sm\n"); -load -force SAcP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SAcP.sm xs ys; -printf("SAcP.sm\n"); -load -force SDBr.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDBr.sm xs ys; -printf("SDBr.sm\n"); -load -force SDC0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDC0.sm xs ys; -printf("SDC0.sm\n"); -load -force SDC3.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDC3.sm xs ys; -printf("SDC3.sm\n"); -load -force SDCF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDCF.sm xs ys; -printf("SDCF.sm\n"); -load -force SDCL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDCL.sm xs ys; -printf("SDCL.sm\n"); -load -force SDCN.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDCN.sm xs ys; -printf("SDCN.sm\n"); -load -force SDCO.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDCO.sm xs ys; -printf("SDCO.sm\n"); -load -force SDCP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDCP.sm xs ys; -printf("SDCP.sm\n"); -load -force SDCW.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDCW.sm xs ys; -printf("SDCW.sm\n"); -load -force SDF_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDF_.sm xs ys; -printf("SDF_.sm\n"); -load -force SDFe.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDFe.sm xs ys; -printf("SDFe.sm\n"); -load -force SDHL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDHL.sm xs ys; -printf("SDHL.sm\n"); -load -force SDMg.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDMg.sm xs ys; -printf("SDMg.sm\n"); -load -force SDMn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDMn.sm xs ys; -printf("SDMn.sm\n"); -load -force SDN0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDN0.sm xs ys; -printf("SDN0.sm\n"); -load -force SDNA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDNA.sm xs ys; -printf("SDNA.sm\n"); -load -force SDNC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDNC.sm xs ys; -printf("SDNC.sm\n"); -load -force SDND.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDND.sm xs ys; -printf("SDND.sm\n"); -load -force SDNP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDNP.sm xs ys; -printf("SDNP.sm\n"); -load -force SDNR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDNR.sm xs ys; -printf("SDNR.sm\n"); -load -force SDNS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDNS.sm xs ys; -printf("SDNS.sm\n"); -load -force SDOA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDOA.sm xs ys; -printf("SDOA.sm\n"); -load -force SDOC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDOC.sm xs ys; -printf("SDOC.sm\n"); -load -force SDOD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDOD.sm xs ys; -printf("SDOD.sm\n"); -load -force SDOE.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDOE.sm xs ys; -printf("SDOE.sm\n"); -load -force SDOR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDOR.sm xs ys; -printf("SDOR.sm\n"); -load -force SDOS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDOS.sm xs ys; -printf("SDOS.sm\n"); -load -force SDP_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDP_.sm xs ys; -printf("SDP_.sm\n"); -load -force SDSA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDSA.sm xs ys; -printf("SDSA.sm\n"); -load -force SDSD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDSD.sm xs ys; -printf("SDSD.sm\n"); -load -force SDV_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDV_.sm xs ys; -printf("SDV_.sm\n"); -load -force SDZn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDZn.sm xs ys; -printf("SDZn.sm\n"); -load -force SDcF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDcF.sm xs ys; -printf("SDcF.sm\n"); -load -force SDcP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii SDcP.sm xs ys; -printf("SDcP.sm\n"); -load -force cFBr.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFBr.sm xs ys; -printf("cFBr.sm\n"); -load -force cFC0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFC0.sm xs ys; -printf("cFC0.sm\n"); -load -force cFC3.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFC3.sm xs ys; -printf("cFC3.sm\n"); -load -force cFCF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFCF.sm xs ys; -printf("cFCF.sm\n"); -load -force cFCL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFCL.sm xs ys; -printf("cFCL.sm\n"); -load -force cFCN.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFCN.sm xs ys; -printf("cFCN.sm\n"); -load -force cFCO.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFCO.sm xs ys; -printf("cFCO.sm\n"); -load -force cFCP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFCP.sm xs ys; -printf("cFCP.sm\n"); -load -force cFCW.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFCW.sm xs ys; -printf("cFCW.sm\n"); -load -force cFF_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFF_.sm xs ys; -printf("cFF_.sm\n"); -load -force cFFe.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFFe.sm xs ys; -printf("cFFe.sm\n"); -load -force cFHL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFHL.sm xs ys; -printf("cFHL.sm\n"); -load -force cFMg.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFMg.sm xs ys; -printf("cFMg.sm\n"); -load -force cFMn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFMn.sm xs ys; -printf("cFMn.sm\n"); -load -force cFN0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFN0.sm xs ys; -printf("cFN0.sm\n"); -load -force cFNA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFNA.sm xs ys; -printf("cFNA.sm\n"); -load -force cFNC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFNC.sm xs ys; -printf("cFNC.sm\n"); -load -force cFND.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFND.sm xs ys; -printf("cFND.sm\n"); -load -force cFNP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFNP.sm xs ys; -printf("cFNP.sm\n"); -load -force cFNR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFNR.sm xs ys; -printf("cFNR.sm\n"); -load -force cFNS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFNS.sm xs ys; -printf("cFNS.sm\n"); -load -force cFOA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFOA.sm xs ys; -printf("cFOA.sm\n"); -load -force cFOC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFOC.sm xs ys; -printf("cFOC.sm\n"); -load -force cFOD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFOD.sm xs ys; -printf("cFOD.sm\n"); -load -force cFOE.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFOE.sm xs ys; -printf("cFOE.sm\n"); -load -force cFOR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFOR.sm xs ys; -printf("cFOR.sm\n"); -load -force cFOS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFOS.sm xs ys; -printf("cFOS.sm\n"); -load -force cFP_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFP_.sm xs ys; -printf("cFP_.sm\n"); -load -force cFSA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFSA.sm xs ys; -printf("cFSA.sm\n"); -load -force cFSD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFSD.sm xs ys; -printf("cFSD.sm\n"); -load -force cFV_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFV_.sm xs ys; -printf("cFV_.sm\n"); -load -force cFZn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFZn.sm xs ys; -printf("cFZn.sm\n"); -load -force cFcF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFcF.sm xs ys; -printf("cFcF.sm\n"); -load -force cFcP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cFcP.sm xs ys; -printf("cFcP.sm\n"); -load -force cPBr.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPBr.sm xs ys; -printf("cPBr.sm\n"); -load -force cPC0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPC0.sm xs ys; -printf("cPC0.sm\n"); -load -force cPC3.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPC3.sm xs ys; -printf("cPC3.sm\n"); -load -force cPCF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPCF.sm xs ys; -printf("cPCF.sm\n"); -load -force cPCL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPCL.sm xs ys; -printf("cPCL.sm\n"); -load -force cPCN.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPCN.sm xs ys; -printf("cPCN.sm\n"); -load -force cPCO.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPCO.sm xs ys; -printf("cPCO.sm\n"); -load -force cPCP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPCP.sm xs ys; -printf("cPCP.sm\n"); -load -force cPCW.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPCW.sm xs ys; -printf("cPCW.sm\n"); -load -force cPF_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPF_.sm xs ys; -printf("cPF_.sm\n"); -load -force cPFe.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPFe.sm xs ys; -printf("cPFe.sm\n"); -load -force cPHL.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPHL.sm xs ys; -printf("cPHL.sm\n"); -load -force cPMg.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPMg.sm xs ys; -printf("cPMg.sm\n"); -load -force cPMn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPMn.sm xs ys; -printf("cPMn.sm\n"); -load -force cPN0.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPN0.sm xs ys; -printf("cPN0.sm\n"); -load -force cPNA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPNA.sm xs ys; -printf("cPNA.sm\n"); -load -force cPNC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPNC.sm xs ys; -printf("cPNC.sm\n"); -load -force cPND.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPND.sm xs ys; -printf("cPND.sm\n"); -load -force cPNP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPNP.sm xs ys; -printf("cPNP.sm\n"); -load -force cPNR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPNR.sm xs ys; -printf("cPNR.sm\n"); -load -force cPNS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPNS.sm xs ys; -printf("cPNS.sm\n"); -load -force cPOA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPOA.sm xs ys; -printf("cPOA.sm\n"); -load -force cPOC.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPOC.sm xs ys; -printf("cPOC.sm\n"); -load -force cPOD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPOD.sm xs ys; -printf("cPOD.sm\n"); -load -force cPOE.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPOE.sm xs ys; -printf("cPOE.sm\n"); -load -force cPOR.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPOR.sm xs ys; -printf("cPOR.sm\n"); -load -force cPOS.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPOS.sm xs ys; -printf("cPOS.sm\n"); -load -force cPP_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPP_.sm xs ys; -printf("cPP_.sm\n"); -load -force cPSA.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPSA.sm xs ys; -printf("cPSA.sm\n"); -load -force cPSD.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPSD.sm xs ys; -printf("cPSD.sm\n"); -load -force cPV_.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPV_.sm xs ys; -printf("cPV_.sm\n"); -load -force cPZn.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPZn.sm xs ys; -printf("cPZn.sm\n"); -load -force cPcF.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPcF.sm xs ys; -printf("cPcF.sm\n"); -load -force cPcP.dat; -[xs,ys]=savgol(x,y,5,5,4); -save -ascii cPcP.sm xs ys; -printf("cPcP.sm\n");
--- a/tools/rdock/data/scripts/dock.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,104 +0,0 @@ -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
--- a/tools/rdock/data/scripts/dock_grid.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,96 +0,0 @@ -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 -
--- a/tools/rdock/data/scripts/dock_solv.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,104 +0,0 @@ -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
--- a/tools/rdock/data/scripts/dock_solv_grid.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,96 +0,0 @@ -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 -
--- a/tools/rdock/data/scripts/minimise.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,22 +0,0 @@ -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
--- a/tools/rdock/data/scripts/minimise_solv.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,22 +0,0 @@ -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
--- a/tools/rdock/data/scripts/score.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,12 +0,0 @@ -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
--- a/tools/rdock/data/scripts/score_pmf.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,12 +0,0 @@ -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
--- a/tools/rdock/data/scripts/score_solv.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,12 +0,0 @@ -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
--- a/tools/rdock/data/sf/RbtInterGridSF.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,139 +0,0 @@ -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
--- a/tools/rdock/data/sf/RbtInterIdxSF.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,126 +0,0 @@ -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
--- a/tools/rdock/data/sf/RbtIntraSF.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,73 +0,0 @@ -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
--- a/tools/rdock/data/sf/RbtIonicAtoms.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,197 +0,0 @@ -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
--- a/tools/rdock/data/sf/RbtPMFIdxSF.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,46 +0,0 @@ -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) - -
--- a/tools/rdock/data/sf/RbtSolvGridSF.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,104 +0,0 @@ -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
--- a/tools/rdock/data/sf/RbtSolvIdxSF.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,90 +0,0 @@ -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
--- a/tools/rdock/data/sf/RbtTargetSF.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,9 +0,0 @@ -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
--- a/tools/rdock/data/sf/Tripos52_dihedrals.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,247 +0,0 @@ -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 -
--- a/tools/rdock/data/sf/Tripos52_vdw.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,324 +0,0 @@ -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
--- a/tools/rdock/data/sf/Tripos52_vdw.prm.old Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,319 +0,0 @@ -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
--- a/tools/rdock/data/sf/calcgrid_vdw1.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,14 +0,0 @@ -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
--- a/tools/rdock/data/sf/calcgrid_vdw5.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,14 +0,0 @@ -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
--- a/tools/rdock/data/sf/solvation_asp.prm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,353 +0,0 @@ -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
--- a/tools/rdock/data/top_all22_prot_na.inp Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,124 +0,0 @@ -*>>>>>>>>> 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
--- a/tools/rdock/lib/SDRecord.pm Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,227 +0,0 @@ -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;
--- a/tools/rdock/lib/run_rbfuncs.pl Mon Aug 29 06:57:00 2016 -0400 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,296 +0,0 @@ -#!/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;