Mercurial > repos > bgruening > autodock_vina
view test-data/ligand3_docked.sdf @ 7:7b2f205b3f68 draft
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit ef86cfa5f7ab5043de420511211579d03df58645"
| author | bgruening |
|---|---|
| date | Wed, 02 Oct 2019 12:49:30 -0400 |
| parents | |
| children |
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= OpenBabel09021916093D 15 15 0 0 0 0 0 0 0 0999 V2000 35.5160 -44.1770 76.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5400 -44.3480 75.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8770 -44.9300 74.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1800 -45.3120 74.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1490 -45.1400 75.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8160 -44.5650 76.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5720 -45.5740 74.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 39.4810 -44.8440 75.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 38.7610 -46.6440 74.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3170 -42.2230 77.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0570 -43.6050 77.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2440 -43.9490 75.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4200 -44.9350 76.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8380 -45.0140 73.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1260 -46.2430 73.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 7 8 1 0 0 0 0 9 7 2 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 14 3 1 0 0 0 0 15 14 1 0 0 0 0 M END > <MODEL> 1 > <REMARK> VINA RESULT: -4.7 0.000 0.000 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and O_11 2 A between atoms: C_2 and C_5 3 A between atoms: C_3 and O_11 4 A between atoms: C_7 and O_13 5 A between atoms: C_8 and O_12 6 A between atoms: C_9 and O_12 7 A between atoms: C_10 and O_13 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -4.7 > <RMSD_LB> 0.000 > <RMSD_UB> 0.000 $$$$ = OpenBabel09021916093D 15 15 0 0 0 0 0 0 0 0999 V2000 34.4290 -45.2520 74.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1990 -44.7310 75.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2630 -44.2340 76.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5440 -44.2810 76.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7700 -44.8010 74.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7120 -45.2930 74.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1730 -44.8380 74.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6020 -43.8130 73.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 38.8260 -45.8920 74.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8550 -44.9990 72.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3040 -45.6970 73.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9220 -44.7010 76.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2040 -43.5000 76.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9060 -43.7790 77.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2090 -42.4370 78.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 3 2 0 0 0 0 3 14 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 1 2 0 0 0 0 6 5 1 0 0 0 0 7 9 1 0 0 0 0 7 5 1 0 0 0 0 8 7 2 0 0 0 0 10 11 1 0 0 0 0 11 1 1 0 0 0 0 13 12 1 0 0 0 0 14 15 1 0 0 0 0 M END > <MODEL> 2 > <REMARK> VINA RESULT: -4.5 0.957 3.283 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and O_11 2 A between atoms: C_2 and C_5 3 A between atoms: C_3 and O_11 4 A between atoms: C_7 and O_13 5 A between atoms: C_8 and O_12 6 A between atoms: C_9 and O_12 7 A between atoms: C_10 and O_13 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -4.5 > <RMSD_LB> 0.957 > <RMSD_UB> 3.283 $$$$ = OpenBabel09021916093D 15 15 0 0 0 0 0 0 0 0999 V2000 34.9310 -45.2610 74.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3050 -44.6220 75.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9790 -44.1880 75.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3000 -44.3700 74.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9260 -45.0050 73.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2450 -45.4440 73.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1730 -45.2170 72.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4430 -46.2120 72.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3220 -44.3810 71.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 37.2740 -45.0460 74.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2260 -45.6480 75.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9910 -44.4250 77.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7130 -43.1990 77.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4960 -43.5570 76.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4160 -42.6320 76.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 2 0 0 0 0 2 12 1 0 0 0 0 3 2 1 0 0 0 0 3 14 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 7 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 15 14 1 0 0 0 0 M END > <MODEL> 3 > <REMARK> VINA RESULT: -4.3 1.776 4.779 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and O_11 2 A between atoms: C_2 and C_5 3 A between atoms: C_3 and O_11 4 A between atoms: C_7 and O_13 5 A between atoms: C_8 and O_12 6 A between atoms: C_9 and O_12 7 A between atoms: C_10 and O_13 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -4.3 > <RMSD_LB> 1.776 > <RMSD_UB> 4.779 $$$$ = OpenBabel09021916093D 15 15 0 0 0 0 0 0 0 0999 V2000 35.5220 -43.9880 76.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6340 -44.1120 75.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5070 -44.7340 74.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2870 -45.2460 73.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1820 -45.1230 74.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3030 -44.5000 75.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8420 -45.6720 74.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8360 -46.6030 73.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8130 -45.1630 74.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6890 -42.7460 78.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7740 -43.3510 77.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 37.8560 -43.6160 75.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 38.7430 -44.5870 76.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6750 -44.8130 73.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 37.9300 -43.8820 72.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 7 9 1 0 0 0 0 8 7 2 0 0 0 0 11 10 1 0 0 0 0 12 13 1 0 0 0 0 14 3 1 0 0 0 0 15 14 1 0 0 0 0 M END > <MODEL> 4 > <REMARK> VINA RESULT: -4.2 1.517 4.201 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and O_11 2 A between atoms: C_2 and C_5 3 A between atoms: C_3 and O_11 4 A between atoms: C_7 and O_13 5 A between atoms: C_8 and O_12 6 A between atoms: C_9 and O_12 7 A between atoms: C_10 and O_13 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -4.2 > <RMSD_LB> 1.517 > <RMSD_UB> 4.201 $$$$ = OpenBabel09021916093D 15 15 0 0 0 0 0 0 0 0999 V2000 36.4800 -44.7740 74.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5970 -44.1430 75.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4810 -44.0160 76.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2580 -44.4930 75.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1440 -45.1190 74.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2550 -45.2520 73.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8060 -45.6550 74.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7880 -45.1380 74.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7930 -46.5850 73.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 37.8690 -43.9040 72.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6480 -44.8450 73.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 37.8150 -43.6510 75.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 38.7100 -44.6340 76.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7260 -43.3570 77.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7810 -42.4080 78.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 3 2 0 0 0 0 3 14 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 1 2 0 0 0 0 6 5 1 0 0 0 0 7 5 1 0 0 0 0 7 8 1 0 0 0 0 9 7 2 0 0 0 0 10 11 1 0 0 0 0 11 1 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > <MODEL> 5 > <REMARK> VINA RESULT: -4.2 1.498 4.893 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and O_11 2 A between atoms: C_2 and C_5 3 A between atoms: C_3 and O_11 4 A between atoms: C_7 and O_13 5 A between atoms: C_8 and O_12 6 A between atoms: C_9 and O_12 7 A between atoms: C_10 and O_13 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -4.2 > <RMSD_LB> 1.498 > <RMSD_UB> 4.893 $$$$ = OpenBabel09021916093D 15 15 0 0 0 0 0 0 0 0999 V2000 34.1110 -40.8850 78.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8520 -40.4420 78.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1310 -39.5180 78.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6530 -39.0640 80.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9050 -39.5070 80.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6300 -40.4240 79.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4820 -38.9960 81.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7040 -39.0930 81.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7030 -38.5000 82.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0370 -43.0820 78.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7200 -41.7810 77.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3240 -40.9110 76.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5540 -42.1020 77.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9060 -39.1890 78.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7250 -39.4020 79.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 5 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 11 10 1 0 0 0 0 11 1 1 0 0 0 0 12 13 1 0 0 0 0 12 2 1 0 0 0 0 14 3 1 0 0 0 0 14 15 1 0 0 0 0 M END > <MODEL> 6 > <REMARK> VINA RESULT: -4.0 4.376 7.426 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and O_11 2 A between atoms: C_2 and C_5 3 A between atoms: C_3 and O_11 4 A between atoms: C_7 and O_13 5 A between atoms: C_8 and O_12 6 A between atoms: C_9 and O_12 7 A between atoms: C_10 and O_13 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -4.0 > <RMSD_LB> 4.376 > <RMSD_UB> 7.426 $$$$ = OpenBabel09021916093D 15 15 0 0 0 0 0 0 0 0999 V2000 29.8130 -43.9080 73.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2080 -44.0120 73.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 -44.7420 72.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2560 -45.3800 71.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8680 -45.2760 71.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1470 -44.5450 72.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1350 -45.9630 70.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4720 -47.1180 70.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2290 -45.3360 70.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3740 -42.0760 74.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2270 -43.1570 74.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8750 -43.3890 74.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9080 -44.1270 76.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2790 -44.7860 73.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8740 -45.9710 73.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 7 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > <MODEL> 7 > <REMARK> VINA RESULT: -3.8 3.822 6.869 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and O_11 2 A between atoms: C_2 and C_5 3 A between atoms: C_3 and O_11 4 A between atoms: C_7 and O_13 5 A between atoms: C_8 and O_12 6 A between atoms: C_9 and O_12 7 A between atoms: C_10 and O_13 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -3.8 > <RMSD_LB> 3.822 > <RMSD_UB> 6.869 $$$$ = OpenBabel09021916093D 15 15 0 0 0 0 0 0 0 0999 V2000 33.5480 -39.4820 80.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3290 -40.1670 80.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1350 -41.1280 79.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1420 -41.3810 78.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3540 -40.6970 78.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5520 -39.7420 79.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4610 -40.9870 77.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6930 -42.1710 77.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 36.0820 -40.0230 77.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5580 -38.7910 82.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6150 -38.5740 81.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3180 -39.9000 81.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4360 -38.8530 80.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8920 -41.7040 79.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4610 -42.4730 78.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 1 1 0 0 0 0 2 12 1 0 0 0 0 3 14 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 5 1 0 0 0 0 8 7 1 0 0 0 0 9 7 2 0 0 0 0 11 10 1 0 0 0 0 13 12 1 0 0 0 0 15 14 1 0 0 0 0 M END > <MODEL> 8 > <REMARK> VINA RESULT: -3.7 4.675 6.625 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and O_11 2 A between atoms: C_2 and C_5 3 A between atoms: C_3 and O_11 4 A between atoms: C_7 and O_13 5 A between atoms: C_8 and O_12 6 A between atoms: C_9 and O_12 7 A between atoms: C_10 and O_13 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -3.7 > <RMSD_LB> 4.675 > <RMSD_UB> 6.625 $$$$ = OpenBabel09021916093D 15 15 0 0 0 0 0 0 0 0999 V2000 34.1480 -43.6220 77.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8810 -43.8000 76.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7470 -44.4510 75.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8720 -44.8960 74.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1320 -44.7170 75.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2690 -44.0730 76.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3620 -45.2200 74.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8640 -44.4890 73.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 36.8100 -46.3410 74.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8100 -41.7230 78.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1440 -42.9800 78.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7600 -43.3380 77.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3800 -42.0080 76.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4580 -44.5350 74.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1740 -44.2830 73.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 1 1 0 0 0 0 2 12 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 9 1 0 0 0 0 7 5 1 0 0 0 0 8 7 2 0 0 0 0 11 10 1 0 0 0 0 13 12 1 0 0 0 0 14 3 1 0 0 0 0 15 14 1 0 0 0 0 M END > <MODEL> 9 > <REMARK> VINA RESULT: -3.7 1.807 2.240 Name = 7 active torsions: status: ('A' for Active; 'I' for Inactive) 1 A between atoms: C_1 and O_11 2 A between atoms: C_2 and C_5 3 A between atoms: C_3 and O_11 4 A between atoms: C_7 and O_13 5 A between atoms: C_8 and O_12 6 A between atoms: C_9 and O_12 7 A between atoms: C_10 and O_13 x y z vdW Elec q Type _______ _______ _______ _____ _____ ______ ____ > <TORSDO> F 4 > <SCORE> -3.7 > <RMSD_LB> 1.807 > <RMSD_UB> 2.240 $$$$