Mercurial > repos > bgruening > autodock_vina
view test-data/ligand2_docked.sdf @ 8:7a871df65202 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 944ea4bb8a9cd4244152a4a4fecd0485fabc2ad0"
| author | bgruening |
|---|---|
| date | Tue, 28 Jul 2020 08:13:41 -0400 |
| parents | 7b2f205b3f68 |
| children | 90ea16534012 |
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= OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 30.6630 -43.6920 75.9580 C 0 0 0 0 0 1 0 0 0 0 0 0 34.9860 -42.7620 78.3530 C 0 0 0 0 0 1 0 0 0 0 0 0 32.1620 -43.8570 76.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8840 -43.2860 77.0850 C 0 0 0 0 0 3 0 0 0 0 0 0 34.2670 -43.4120 77.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9330 -44.1500 76.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2380 -44.7360 75.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8570 -44.5700 75.0810 C 0 0 0 0 0 3 0 0 0 0 0 0 34.9310 -45.5200 74.0510 C 0 0 0 0 0 1 0 0 0 0 0 0 37.2490 -43.5480 75.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3550 -44.3030 76.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 37.0120 -42.4630 75.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7080 -45.0190 76.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 38.6290 -44.1290 75.4640 C 0 0 0 0 0 2 0 0 0 0 0 0 38.5260 -46.2360 74.4260 C 0 0 0 0 0 1 0 0 0 0 0 0 38.8100 -44.8480 74.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 2 1 0 0 0 0 6 11 1 0 0 0 0 6 5 1 0 0 0 0 7 6 2 0 0 0 0 8 7 1 0 0 0 0 8 3 2 0 0 0 0 9 7 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 10 2 0 0 0 0 14 10 1 0 0 0 0 16 15 1 0 0 0 0 16 14 1 0 0 0 0 M END > <MODEL> 1 > <REMARK> VINA RESULT: -4.9 0.000 0.000 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_5 2 A between atoms: C_2 and C_12 3 A between atoms: C_2 and O_15 4 A between atoms: C_3 and O_15 5 A between atoms: C_4 and C_7 6 A between atoms: C_8 and N_13 7 A between atoms: C_9 and C_11 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 3 > <SCORE> -4.9 > <RMSD_LB> 0.000 > <RMSD_UB> 0.000 $$$$ = OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 30.6380 -43.6200 76.0040 C 0 0 0 0 0 1 0 0 0 0 0 0 34.8470 -45.5590 74.0520 C 0 0 0 0 0 1 0 0 0 0 0 0 32.1370 -43.7980 76.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8070 -44.5440 75.1040 C 0 0 0 0 0 3 0 0 0 0 0 0 34.1860 -44.7340 75.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9040 -44.1390 76.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2610 -43.3840 77.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8790 -43.2340 77.0900 C 0 0 0 0 0 3 0 0 0 0 0 0 35.0070 -42.7480 78.3160 C 0 0 0 0 0 1 0 0 0 0 0 0 37.2350 -43.5470 75.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3240 -44.3110 76.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 37.0170 -42.4440 75.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 36.6610 -45.0490 76.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 38.6100 -44.1400 75.4930 C 0 0 0 0 0 2 0 0 0 0 0 0 38.5170 -46.2330 74.4250 C 0 0 0 0 0 1 0 0 0 0 0 0 38.7920 -44.8410 74.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 7 2 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 12 10 2 0 0 0 0 14 10 1 0 0 0 0 16 15 1 0 0 0 0 16 14 1 0 0 0 0 M END > <MODEL> 2 > <REMARK> VINA RESULT: -4.9 0.054 2.245 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_5 2 A between atoms: C_2 and C_12 3 A between atoms: C_2 and O_15 4 A between atoms: C_3 and O_15 5 A between atoms: C_4 and C_7 6 A between atoms: C_8 and N_13 7 A between atoms: C_9 and C_11 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 3 > <SCORE> -4.9 > <RMSD_LB> 0.054 > <RMSD_UB> 2.245 $$$$ = OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 38.0230 -46.2220 74.8450 C 0 0 0 0 0 1 0 0 0 0 0 0 33.2980 -45.4940 73.2830 C 0 0 0 0 0 1 0 0 0 0 0 0 36.6490 -45.6390 75.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6310 -45.8040 74.1540 C 0 0 0 0 0 3 0 0 0 0 0 0 34.3560 -45.2750 74.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1160 -44.5520 75.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1210 -44.3600 76.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3760 -44.9120 76.2320 C 0 0 0 0 0 3 0 0 0 0 0 0 34.8910 -43.5790 77.7450 C 0 0 0 0 0 1 0 0 0 0 0 0 31.7380 -44.6630 76.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8230 -43.9830 75.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7530 -45.7780 76.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7190 -43.0170 75.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 30.4130 -43.9890 75.9400 C 0 0 0 0 0 2 0 0 0 0 0 0 29.7710 -44.0660 73.6790 C 0 0 0 0 0 1 0 0 0 0 0 0 30.3520 -43.2890 74.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 7 2 0 0 0 0 10 12 2 0 0 0 0 11 10 1 0 0 0 0 13 11 1 0 0 0 0 14 10 1 0 0 0 0 15 16 1 0 0 0 0 16 14 1 0 0 0 0 M END > <MODEL> 3 > <REMARK> VINA RESULT: -4.9 2.926 5.781 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_5 2 A between atoms: C_2 and C_12 3 A between atoms: C_2 and O_15 4 A between atoms: C_3 and O_15 5 A between atoms: C_4 and C_7 6 A between atoms: C_8 and N_13 7 A between atoms: C_9 and C_11 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 3 > <SCORE> -4.9 > <RMSD_LB> 2.926 > <RMSD_UB> 5.781 $$$$ = OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 38.0050 -46.2210 74.8190 C 0 0 0 0 0 1 0 0 0 0 0 0 34.8850 -43.6110 77.7760 C 0 0 0 0 0 1 0 0 0 0 0 0 36.6360 -45.6310 75.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3620 -44.9220 76.2270 C 0 0 0 0 0 3 0 0 0 0 0 0 35.1100 -44.3700 76.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1040 -44.5530 75.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3420 -45.2690 74.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6140 -45.7970 74.1430 C 0 0 0 0 0 3 0 0 0 0 0 0 33.2760 -45.4880 73.3030 C 0 0 0 0 0 1 0 0 0 0 0 0 31.7240 -44.7130 76.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7980 -44.0100 75.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7600 -45.8260 76.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6750 -43.0460 75.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 30.3870 -44.0650 75.9250 C 0 0 0 0 0 2 0 0 0 0 0 0 29.8160 -44.0300 73.6440 C 0 0 0 0 0 1 0 0 0 0 0 0 30.3450 -43.2990 74.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 2 1 0 0 0 0 6 11 1 0 0 0 0 6 5 1 0 0 0 0 7 6 2 0 0 0 0 8 7 1 0 0 0 0 8 3 2 0 0 0 0 9 7 1 0 0 0 0 10 12 2 0 0 0 0 11 10 1 0 0 0 0 13 11 1 0 0 0 0 14 10 1 0 0 0 0 15 16 1 0 0 0 0 16 14 1 0 0 0 0 M END > <MODEL> 4 > <REMARK> VINA RESULT: -4.8 2.936 5.356 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_5 2 A between atoms: C_2 and C_12 3 A between atoms: C_2 and O_15 4 A between atoms: C_3 and O_15 5 A between atoms: C_4 and C_7 6 A between atoms: C_8 and N_13 7 A between atoms: C_9 and C_11 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 3 > <SCORE> -4.8 > <RMSD_LB> 2.936 > <RMSD_UB> 5.356 $$$$ = OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 33.2290 -45.8600 73.2900 C 0 0 0 0 0 1 0 0 0 0 0 0 35.8690 -43.7300 77.0020 C 0 0 0 0 0 1 0 0 0 0 0 0 33.2580 -45.0660 74.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4600 -44.7550 75.1960 C 0 0 0 0 0 3 0 0 0 0 0 0 34.5240 -44.0310 76.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3120 -43.6120 76.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0760 -43.9130 76.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0820 -44.6420 75.1760 C 0 0 0 0 0 3 0 0 0 0 0 0 30.7650 -43.4850 76.9630 C 0 0 0 0 0 1 0 0 0 0 0 0 33.4340 -41.5330 78.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3240 -42.8700 78.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2510 -40.7400 77.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2460 -43.3800 79.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 33.8510 -41.0030 79.6230 C 0 0 0 0 0 2 0 0 0 0 0 0 35.8650 -39.8690 80.0590 C 0 0 0 0 0 1 0 0 0 0 0 0 34.5380 -39.7800 79.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 2 1 0 0 0 0 6 11 1 0 0 0 0 7 6 2 0 0 0 0 7 9 1 0 0 0 0 8 7 1 0 0 0 0 10 14 1 0 0 0 0 11 10 1 0 0 0 0 11 13 1 0 0 0 0 12 10 2 0 0 0 0 16 14 1 0 0 0 0 16 15 1 0 0 0 0 M END > <MODEL> 5 > <REMARK> VINA RESULT: -4.4 3.022 4.768 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_5 2 A between atoms: C_2 and C_12 3 A between atoms: C_2 and O_15 4 A between atoms: C_3 and O_15 5 A between atoms: C_4 and C_7 6 A between atoms: C_8 and N_13 7 A between atoms: C_9 and C_11 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 3 > <SCORE> -4.4 > <RMSD_LB> 3.022 > <RMSD_UB> 4.768 $$$$ = OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 34.1020 -42.8360 78.0350 C 0 0 0 0 0 1 0 0 0 0 0 0 30.2120 -43.8830 75.0250 C 0 0 0 0 0 1 0 0 0 0 0 0 33.5570 -43.5290 76.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2170 -43.4180 76.4600 C 0 0 0 0 0 3 0 0 0 0 0 0 31.6800 -44.0490 75.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5460 -44.8210 74.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9050 -44.9610 74.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3790 -44.3080 76.0060 C 0 0 0 0 0 3 0 0 0 0 0 0 34.8500 -45.7930 74.0470 C 0 0 0 0 0 1 0 0 0 0 0 0 31.9210 -44.9500 72.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0410 -45.4940 73.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4780 -43.9270 71.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7570 -46.4300 73.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 30.9930 -45.6600 71.2190 C 0 0 0 0 0 2 0 0 0 0 0 0 28.7910 -46.1550 71.8790 C 0 0 0 0 0 1 0 0 0 0 0 0 30.1510 -46.5830 71.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 7 2 0 0 0 0 6 5 1 0 0 0 0 7 8 1 0 0 0 0 8 3 2 0 0 0 0 9 7 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 6 1 0 0 0 0 12 10 2 0 0 0 0 14 16 1 0 0 0 0 14 10 1 0 0 0 0 16 15 1 0 0 0 0 M END > <MODEL> 6 > <REMARK> VINA RESULT: -4.4 3.619 5.454 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_5 2 A between atoms: C_2 and C_12 3 A between atoms: C_2 and O_15 4 A between atoms: C_3 and O_15 5 A between atoms: C_4 and C_7 6 A between atoms: C_8 and N_13 7 A between atoms: C_9 and C_11 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 3 > <SCORE> -4.4 > <RMSD_LB> 3.619 > <RMSD_UB> 5.454 $$$$ = OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 37.6660 -45.0510 74.2760 C 0 0 0 0 0 1 0 0 0 0 0 0 34.2170 -43.3860 77.5340 C 0 0 0 0 0 1 0 0 0 0 0 0 36.2250 -44.9910 74.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8580 -44.2660 75.8520 C 0 0 0 0 0 3 0 0 0 0 0 0 34.5410 -44.1940 76.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5660 -44.8900 75.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8990 -45.6390 74.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2350 -45.6720 74.0350 C 0 0 0 0 0 3 0 0 0 0 0 0 32.8740 -46.4020 73.6340 C 0 0 0 0 0 1 0 0 0 0 0 0 31.2640 -44.0020 75.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1980 -44.8530 75.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3560 -43.3450 74.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 -45.5020 76.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 30.0390 -43.8400 76.3840 C 0 0 0 0 0 2 0 0 0 0 0 0 30.6240 -41.9060 77.5880 C 0 0 0 0 0 1 0 0 0 0 0 0 30.3200 -43.2980 77.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 2 1 0 0 0 0 6 11 1 0 0 0 0 6 5 1 0 0 0 0 7 6 2 0 0 0 0 8 7 1 0 0 0 0 8 3 2 0 0 0 0 9 7 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 10 2 0 0 0 0 14 16 1 0 0 0 0 15 16 1 0 0 0 0 M END > <MODEL> 7 > <REMARK> VINA RESULT: -4.4 2.872 5.439 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_5 2 A between atoms: C_2 and C_12 3 A between atoms: C_2 and O_15 4 A between atoms: C_3 and O_15 5 A between atoms: C_4 and C_7 6 A between atoms: C_8 and N_13 7 A between atoms: C_9 and C_11 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 3 > <SCORE> -4.4 > <RMSD_LB> 2.872 > <RMSD_UB> 5.439 $$$$ = OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 33.0000 -46.1400 73.3060 C 0 0 0 0 0 1 0 0 0 0 0 0 30.2820 -43.6030 76.6920 C 0 0 0 0 0 1 0 0 0 0 0 0 32.9430 -45.2800 74.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7280 -44.8410 75.0580 C 0 0 0 0 0 3 0 0 0 0 0 0 31.6390 -44.0430 76.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8370 -43.6810 76.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0840 -44.1000 76.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1040 -44.8940 75.1990 C 0 0 0 0 0 3 0 0 0 0 0 0 35.3820 -43.7140 77.0000 C 0 0 0 0 0 1 0 0 0 0 0 0 32.8340 -41.5100 78.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7990 -42.8550 78.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6140 -40.7950 77.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7430 -43.3080 78.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 33.2110 -40.8640 79.3090 C 0 0 0 0 0 2 0 0 0 0 0 0 35.4760 -40.2630 79.5100 C 0 0 0 0 0 1 0 0 0 0 0 0 34.1610 -39.8380 79.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 5 2 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 6 1 0 0 0 0 7 9 1 0 0 0 0 8 7 2 0 0 0 0 10 14 1 0 0 0 0 11 10 1 0 0 0 0 11 13 1 0 0 0 0 12 10 2 0 0 0 0 16 14 1 0 0 0 0 16 15 1 0 0 0 0 M END > <MODEL> 8 > <REMARK> VINA RESULT: -4.3 3.225 4.866 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_5 2 A between atoms: C_2 and C_12 3 A between atoms: C_2 and O_15 4 A between atoms: C_3 and O_15 5 A between atoms: C_4 and C_7 6 A between atoms: C_8 and N_13 7 A between atoms: C_9 and C_11 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 3 > <SCORE> -4.3 > <RMSD_LB> 3.225 > <RMSD_UB> 4.866 $$$$ = OpenBabel07272015563D 16 16 0 0 0 0 0 0 0 0999 V2000 35.5480 -45.7130 74.5570 C 0 0 0 0 0 1 0 0 0 0 0 0 31.3000 -46.2290 71.9160 C 0 0 0 0 0 1 0 0 0 0 0 0 34.0930 -45.3600 74.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3660 -45.9050 73.3020 C 0 0 0 0 0 3 0 0 0 0 0 0 32.0260 -45.5970 73.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4110 -44.6960 73.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1140 -44.1190 75.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4520 -44.4680 75.1980 C 0 0 0 0 0 3 0 0 0 0 0 0 31.4790 -43.1430 75.9840 C 0 0 0 0 0 1 0 0 0 0 0 0 29.5910 -43.3600 72.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0360 -44.3410 73.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2420 -42.8290 72.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3620 -44.8570 74.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 28.1920 -42.8760 73.2290 C 0 0 0 0 0 2 0 0 0 0 0 0 28.2990 -41.2320 74.9080 C 0 0 0 0 0 1 0 0 0 0 0 0 27.9580 -42.5780 74.5830 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 1 0 0 0 0 3 8 1 0 0 0 0 4 3 2 0 0 0 0 5 4 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 6 1 0 0 0 0 11 13 1 0 0 0 0 12 10 2 0 0 0 0 14 16 1 0 0 0 0 16 15 1 0 0 0 0 M END > <MODEL> 9 > <REMARK> VINA RESULT: -4.3 4.096 6.992 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and C_5 2 A between atoms: C_2 and C_12 3 A between atoms: C_2 and O_15 4 A between atoms: C_3 and O_15 5 A between atoms: C_4 and C_7 6 A between atoms: C_8 and N_13 7 A between atoms: C_9 and C_11 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 3 > <SCORE> -4.3 > <RMSD_LB> 4.096 > <RMSD_UB> 6.992 $$$$