Mercurial > repos > marpiech > norwich_tools_docking2
diff test-data/rdock/1nem_rdock.mol2 @ 0:4cc079c67fab draft
planemo upload
| author | marpiech |
|---|---|
| date | Mon, 29 Aug 2016 08:34:42 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rdock/1nem_rdock.mol2 Mon Aug 29 08:34:42 2016 -0400 @@ -0,0 +1,1582 @@ +@<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 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-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 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C3 1 + +# MOE 2011.10 (io_trps.svl 2011.10)