Mercurial > repos > bgruening > autodock_vina
diff test-data/ligand1_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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--- a/test-data/ligand1_docked.sdf Wed Oct 02 12:49:30 2019 -0400 +++ b/test-data/ligand1_docked.sdf Tue Jul 28 08:13:41 2020 -0400 @@ -1,39 +1,39 @@ = - OpenBabel09021916083D + OpenBabel07272015563D 18 19 0 0 1 0 0 0 0 0999 V2000 - 34.9000 -44.6750 75.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6880 -44.2080 75.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5200 -44.3960 75.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5270 -45.0480 73.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7620 -45.5050 73.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9390 -45.3290 74.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2740 -45.2520 73.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2120 -46.1670 72.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.0360 -46.3510 71.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.8990 -45.6380 71.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.9370 -44.7260 72.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1110 -44.5390 73.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.0530 -44.4790 76.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.3930 -44.6860 76.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2720 -44.2530 75.4010 C 0 0 2 0 0 0 0 0 0 0 0 0 - 37.3200 -42.7760 75.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.7140 -42.4870 73.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.9750 -41.9560 75.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 + 34.9430 -44.6790 75.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9810 -45.3120 74.1360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.8000 -45.4860 73.4300 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.5650 -45.0460 73.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5600 -44.4150 75.1790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7310 -44.2300 75.8970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.3080 -45.2470 73.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1600 -44.5040 73.4380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.9830 -44.6880 72.7230 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.9280 -45.6270 71.7060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.0510 -46.3710 71.4040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.2300 -46.1900 72.1180 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.0990 -44.4850 76.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.4420 -44.6700 76.3250 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.3130 -44.2430 75.3990 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.3440 -42.7630 75.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7170 -42.4800 73.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9800 -41.9400 75.8900 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 6 1 0 0 0 0 1 13 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 12 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 3 2 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 7 8 1 0 0 0 0 7 4 1 0 0 0 0 - 8 7 2 0 0 0 0 - 9 10 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 2 0 0 0 0 + 9 8 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 10 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 15 13 1 0 0 0 0 15 14 1 1 0 0 0 16 15 1 0 0 0 0 @@ -70,52 +70,52 @@ $$$$ = - OpenBabel09021916083D + OpenBabel07272015563D 18 19 0 0 1 0 0 0 0 0999 V2000 - 34.9890 -44.7290 75.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7740 -44.3230 75.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5980 -44.5060 75.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6020 -45.0920 73.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.8400 -45.4880 73.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0250 -45.3160 74.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.3410 -45.2900 73.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1700 -44.5940 73.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.0040 -44.7840 72.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.9810 -45.6590 71.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1290 -46.3590 71.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2960 -46.1720 72.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.1480 -44.5380 76.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.4940 -44.7080 76.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.3560 -44.2790 75.3520 C 0 0 2 0 0 0 0 0 0 0 0 0 - 37.3740 -42.7950 74.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.0060 -41.9850 75.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 - 37.7410 -42.4950 73.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 1 0 0 0 0 - 1 13 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 8 1 0 0 0 0 - 7 4 1 0 0 0 0 - 9 8 2 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 2 0 0 0 0 - 11 12 1 0 0 0 0 - 12 7 2 0 0 0 0 + 32.0500 -45.3100 74.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9770 -45.9810 73.3150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3280 -45.8550 73.6020 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.7920 -45.0680 74.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8350 -44.4060 75.4450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.4790 -44.5220 75.1760 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.2510 -44.9480 74.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.1130 -46.0300 74.7440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.4720 -45.9310 75.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.9980 -44.7470 75.5040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.1650 -43.6660 75.7140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.8040 -43.7630 75.4470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.7000 -45.4190 73.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0680 -44.0450 72.8440 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.2080 -45.0170 72.5830 C 0 0 2 0 0 3 0 0 0 0 0 0 + 29.7880 -46.2760 71.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6430 -46.7120 72.0560 O 0 0 0 0 0 1 0 0 0 0 0 0 + 30.6060 -46.7740 71.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 6 5 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 12 11 2 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 1 0 0 0 15 13 1 0 0 0 0 - 15 14 1 1 0 0 0 + 16 17 1 0 0 0 0 16 15 1 0 0 0 0 - 16 17 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 2 > <REMARK> - VINA RESULT: -6.3 0.098 1.351 + VINA RESULT: -5.8 3.237 7.165 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -131,44 +131,44 @@ F 4 > <SCORE> --6.3 +-5.8 > <RMSD_LB> -0.098 +3.237 > <RMSD_UB> -1.351 +7.165 $$$$ = - OpenBabel09021916083D + OpenBabel07272015563D 18 19 0 0 1 0 0 0 0 0999 V2000 - 31.4230 -45.1380 73.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7570 -44.3390 74.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0620 -44.3190 75.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.0630 -45.0910 74.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6960 -45.8850 73.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3970 -45.9160 73.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.4700 -45.0750 75.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.9310 -44.0690 75.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2420 -44.0690 76.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.1150 -45.0730 76.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.6800 -46.0790 75.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.3700 -46.0810 74.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1210 -45.1500 73.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.3430 -43.3440 71.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.8600 -44.7730 71.8390 C 0 0 2 0 0 0 0 0 0 0 0 0 - 28.8640 -45.7760 71.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.2180 -45.4370 70.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.7530 -46.8660 71.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 + 31.4470 -45.1280 73.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4190 -45.8820 73.0110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7210 -45.8640 73.4870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.0930 -45.1050 74.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0930 -44.3560 75.2400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.7850 -44.3650 74.7800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.5020 -45.1010 75.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9820 -44.0510 75.8860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.2950 -44.0350 76.3430 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.1580 -45.0670 76.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.7030 -46.1140 75.2350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.3900 -46.1320 74.7760 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.1430 -45.1290 73.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2510 -43.3800 71.9090 C 0 0 0 0 0 1 0 0 0 0 0 0 + 29.8790 -44.7650 71.8710 C 0 0 2 0 0 3 0 0 0 0 0 0 + 28.9750 -45.8380 71.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.4260 -45.5710 70.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8580 -46.9120 71.8930 O 0 0 0 0 0 1 0 0 0 0 0 0 + 1 6 1 0 0 0 0 2 3 1 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 2 0 0 0 0 4 7 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 + 4 5 1 0 0 0 0 6 5 2 0 0 0 0 - 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 9 1 0 0 0 0 @@ -186,7 +186,78 @@ 3 > <REMARK> - VINA RESULT: -5.7 3.624 7.224 + VINA RESULT: -5.8 3.605 7.128 + Name = + 5 active torsions: + status: ('A' for Active; 'I' for Inactive) + 1 A between atoms: C_1 and C_8 + 2 A between atoms: C_2 and C_13 + 3 A between atoms: C_8 and C_9 + 4 A between atoms: C_8 and O_18 + 5 A between atoms: C_10 and O_18 + x y z vdW Elec q Type + _______ _______ _______ _____ _____ ______ ____ + +> <TORSDO> +F 4 + +> <SCORE> +-5.8 + +> <RMSD_LB> +3.605 + +> <RMSD_UB> +7.128 + +$$$$ += + OpenBabel07272015563D + + 18 19 0 0 1 0 0 0 0 0999 V2000 + 34.0470 -41.9620 78.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0270 -42.8940 78.6480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8040 -43.7600 77.5880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.6180 -43.7290 76.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6510 -42.7810 77.2000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.8580 -41.9050 78.2550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4020 -44.6730 75.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.1840 -45.3420 75.5520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.9750 -46.2280 74.5030 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.9850 -46.4700 73.5870 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.1960 -45.8190 73.7190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.4080 -44.9330 74.7690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.2400 -41.0830 80.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8990 -39.5050 79.4490 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.4180 -39.7020 79.7310 C 0 0 2 0 0 3 0 0 0 0 0 0 + 33.9040 -38.9060 80.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6660 -38.8080 81.9090 O 0 0 0 0 0 1 0 0 0 0 0 0 + 32.7710 -38.3940 80.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 2 1 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 + 8 7 1 0 0 0 0 + 9 8 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 9 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 7 2 0 0 0 0 + 15 14 1 1 0 0 0 + 15 13 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 +M END +> <MODEL> +4 + +> <REMARK> + VINA RESULT: -5.7 4.132 5.378 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -205,59 +276,59 @@ -5.7 > <RMSD_LB> -3.624 +4.132 > <RMSD_UB> -7.224 +5.378 $$$$ = - OpenBabel09021916083D + OpenBabel07272015563D 18 19 0 0 1 0 0 0 0 0999 V2000 - 31.4630 -45.3720 73.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4550 -46.2290 73.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7430 -46.1410 73.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.0760 -45.2020 74.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0570 -44.3520 75.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.7630 -44.4280 74.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.4600 -45.1010 75.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.4440 -46.0410 74.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.7320 -45.9320 75.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.0680 -44.8840 76.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.1090 -43.9410 76.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8200 -44.0480 75.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1890 -45.4690 73.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.3890 -44.4000 71.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.8690 -44.7380 71.8720 C 0 0 2 0 0 0 0 0 0 0 0 0 - 30.2370 -45.6090 70.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.7290 -46.7460 70.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 - 31.0380 -45.1270 69.8500 O 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 - 4 7 1 0 0 0 0 - 6 5 2 0 0 0 0 + 35.1110 -44.9490 75.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3340 -44.3260 76.1500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.9820 -44.1290 75.9120 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.3710 -44.5360 74.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1790 -45.1590 73.7570 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5320 -45.3670 73.9790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.9150 -44.3100 74.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.3330 -44.6040 73.2480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.9790 -44.3920 73.0200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.1780 -43.8730 74.0240 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.7330 -43.5780 75.2540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.0870 -43.7890 75.4850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.4550 -45.1650 75.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.4810 -45.7510 74.3210 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.3810 -44.7040 74.4070 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.8700 -43.3270 74.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.9280 -43.2880 75.5070 O 0 0 0 0 0 1 0 0 0 0 0 0 + 37.1950 -42.3360 74.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 2 1 0 0 0 0 + 3 2 2 0 0 0 0 + 4 3 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 1 2 0 0 0 0 + 7 4 1 0 0 0 0 7 12 1 0 0 0 0 8 7 2 0 0 0 0 - 8 9 1 0 0 0 0 + 9 8 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 - 12 11 2 0 0 0 0 - 13 1 1 0 0 0 0 + 11 12 2 0 0 0 0 15 14 1 1 0 0 0 + 15 16 1 0 0 0 0 15 13 1 0 0 0 0 - 16 15 1 0 0 0 0 - 17 16 1 0 0 0 0 + 16 17 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> -4 +5 > <REMARK> - VINA RESULT: -5.7 3.358 7.047 + VINA RESULT: -5.7 1.315 2.281 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -276,59 +347,59 @@ -5.7 > <RMSD_LB> -3.358 +1.315 > <RMSD_UB> -7.047 +2.281 $$$$ = - OpenBabel09021916083D + OpenBabel07272015563D 18 19 0 0 1 0 0 0 0 0999 V2000 - 35.8300 -45.0340 75.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7490 -44.4320 76.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.4970 -44.4470 75.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2910 -45.0560 74.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.3980 -45.6510 73.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.6560 -45.6490 74.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.9470 -45.0740 73.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9600 -44.1410 74.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.7140 -44.1650 73.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.4290 -45.1090 72.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3910 -46.0430 72.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.6370 -46.0220 72.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.0680 -45.0090 76.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 - 37.3190 -42.7990 75.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.0480 -44.0980 75.7260 C 0 0 2 0 0 0 0 0 0 0 0 0 - 38.7110 -44.7390 74.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.7490 -44.0760 73.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 - 39.1570 -45.8930 74.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8460 -45.0340 75.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6920 -45.6730 74.4190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.4450 -45.6830 73.8140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.3280 -45.0720 74.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.5150 -44.4400 75.6400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.7560 -44.4170 76.2580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.9960 -45.0990 73.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7080 -46.0500 72.7500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.4730 -46.0800 72.1140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.5000 -45.1510 72.4440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.7640 -44.2030 73.4140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.9990 -44.1710 74.0510 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.0740 -45.0010 76.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3100 -43.1220 74.8630 C 0 0 0 0 0 1 0 0 0 0 0 0 + 38.0060 -43.9940 75.8950 C 0 0 2 0 0 3 0 0 0 0 0 0 + 39.2570 -44.6950 75.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 40.3510 -44.3150 75.8320 O 0 0 0 0 0 1 0 0 0 0 0 0 + 39.1030 -45.6070 74.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 1 13 1 0 0 0 0 - 1 2 2 0 0 0 0 + 2 1 2 0 0 0 0 + 3 4 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 - 5 4 1 0 0 0 0 - 6 1 1 0 0 0 0 - 7 8 1 0 0 0 0 + 7 12 1 0 0 0 0 7 4 1 0 0 0 0 - 9 8 2 0 0 0 0 - 10 9 1 0 0 0 0 - 11 10 2 0 0 0 0 - 11 12 1 0 0 0 0 - 12 7 2 0 0 0 0 + 8 7 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 8 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 15 14 1 6 0 0 0 15 13 1 0 0 0 0 - 16 18 1 0 0 0 0 + 16 17 1 0 0 0 0 16 15 1 0 0 0 0 - 17 16 2 0 0 0 0 + 18 16 2 0 0 0 0 M END > <MODEL> -5 +6 > <REMARK> - VINA RESULT: -5.6 1.306 2.024 + VINA RESULT: -5.5 1.448 2.150 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -344,62 +415,62 @@ F 4 > <SCORE> --5.6 +-5.5 > <RMSD_LB> -1.306 +1.448 > <RMSD_UB> -2.024 +2.150 $$$$ = - OpenBabel09021916083D + OpenBabel07272015563D 18 19 0 0 1 0 0 0 0 0999 V2000 - 35.3500 -44.6860 75.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6310 -45.1070 74.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.2600 -44.9060 74.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5720 -44.2870 75.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3230 -43.8760 76.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6950 -44.0660 76.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.0970 -44.0690 75.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.4150 -43.9690 74.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.0400 -43.7730 74.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.3160 -43.6810 75.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.9710 -43.7770 76.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.3460 -43.9730 76.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.7110 -44.8950 75.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.5990 -45.5620 74.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.4950 -44.5230 74.5590 C 0 0 2 0 0 0 0 0 0 0 0 0 - 38.0030 -43.1040 74.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.1970 -42.1660 74.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 - 39.2020 -42.9800 75.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 13 1 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 - 7 4 1 0 0 0 0 + 35.8220 -42.1190 77.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.9570 -40.7360 77.3540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.3760 -40.0820 78.4290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.6510 -40.7690 79.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.5330 -42.1580 79.2780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.1100 -42.8300 78.2110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.0340 -40.0410 80.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8230 -39.3020 81.4470 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.2590 -38.6250 82.5220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.8920 -38.6800 82.7370 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.0950 -39.4040 81.8720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6560 -40.0830 80.7960 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.3930 -42.8000 76.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.9830 -44.5450 76.2410 C 0 0 0 0 0 1 0 0 0 0 0 0 + 36.4980 -44.2170 76.2720 C 0 0 2 0 0 3 0 0 0 0 0 0 + 35.7090 -44.8040 75.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2130 -45.7810 74.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6110 -44.2830 74.8280 O 0 0 0 0 0 1 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 + 4 7 1 0 0 0 0 + 5 4 1 0 0 0 0 + 6 5 2 0 0 0 0 7 12 2 0 0 0 0 - 8 7 1 0 0 0 0 - 9 8 2 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 - 11 12 1 0 0 0 0 - 15 14 1 1 0 0 0 - 15 16 1 0 0 0 0 - 15 13 1 0 0 0 0 - 16 18 1 0 0 0 0 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 1 1 0 0 0 0 + 15 14 1 6 0 0 0 + 16 15 1 0 0 0 0 17 16 2 0 0 0 0 + 18 16 1 0 0 0 0 M END > <MODEL> -6 +7 > <REMARK> - VINA RESULT: -5.6 1.752 2.598 + VINA RESULT: -5.2 5.042 7.639 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -415,122 +486,51 @@ F 4 > <SCORE> --5.6 +-5.2 > <RMSD_LB> -1.752 +5.042 > <RMSD_UB> -2.598 +7.639 $$$$ = - OpenBabel09021916083D + OpenBabel07272015563D 18 19 0 0 1 0 0 0 0 0999 V2000 - 32.1440 -44.8920 74.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7730 -44.3650 75.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1560 -44.3910 75.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9450 -44.9420 74.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2830 -45.4660 73.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9010 -45.4450 73.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.4330 -44.9750 74.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.1490 -46.1670 74.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.5370 -46.1830 74.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 - 39.2380 -45.0160 75.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.5490 -43.8230 75.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.1620 -43.8040 75.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.7690 -44.8610 74.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.8760 -43.5400 75.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1310 -43.6400 74.1560 C 0 0 2 0 0 0 0 0 0 0 0 0 - 29.8570 -43.6840 72.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.6580 -43.0940 71.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.8370 -44.2960 72.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 2 3 1 0 0 0 0 + 33.9370 -44.1400 76.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9940 -43.6930 77.4190 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8080 -42.5880 78.2350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.5870 -41.9000 78.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5440 -42.3730 77.4820 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.7100 -43.4790 76.6620 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4140 -40.7120 79.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.4640 -40.2590 79.9780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3110 -39.1570 80.8110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0990 -38.4880 80.8610 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.0490 -38.9180 80.0730 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.1990 -40.0210 79.2400 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.0870 -45.2390 75.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6280 -46.0800 73.6550 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.4040 -45.0340 74.4410 C 0 0 2 0 0 3 0 0 0 0 0 0 + 35.9180 -45.1470 74.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4550 -46.1740 74.7550 O 0 0 0 0 0 1 0 0 0 0 0 0 + 36.5160 -44.2200 73.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 3 4 1 0 0 0 0 4 7 1 0 0 0 0 - 4 3 2 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 6 1 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 7 12 2 0 0 0 0 + 7 8 1 0 0 0 0 8 9 2 0 0 0 0 - 8 7 1 0 0 0 0 9 10 1 0 0 0 0 - 10 11 2 0 0 0 0 + 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 1 1 0 0 0 0 - 15 13 1 0 0 0 0 - 15 14 1 1 0 0 0 - 16 15 1 0 0 0 0 - 17 16 2 0 0 0 0 - 18 16 1 0 0 0 0 -M END -> <MODEL> -7 - -> <REMARK> - VINA RESULT: -5.4 3.080 6.787 - Name = - 5 active torsions: - status: ('A' for Active; 'I' for Inactive) - 1 A between atoms: C_1 and C_8 - 2 A between atoms: C_2 and C_13 - 3 A between atoms: C_8 and C_9 - 4 A between atoms: C_8 and O_18 - 5 A between atoms: C_10 and O_18 - x y z vdW Elec q Type - _______ _______ _______ _____ _____ ______ ____ - -> <TORSDO> -F 4 - -> <SCORE> --5.4 - -> <RMSD_LB> -3.080 - -> <RMSD_UB> -6.787 - -$$$$ -= - OpenBabel09021916083D - - 18 19 0 0 1 0 0 0 0 0999 V2000 - 34.0370 -44.1480 76.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8450 -43.4300 76.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7400 -42.3700 77.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.8120 -42.0010 78.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9960 -42.7430 78.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.1210 -43.8040 77.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7050 -40.8620 79.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.4630 -40.3800 79.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3780 -39.3220 80.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5230 -38.7310 81.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7630 -39.1920 80.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.8520 -40.2490 79.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1250 -45.2010 75.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6370 -45.8600 73.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4770 -44.9310 74.4800 C 0 0 2 0 0 0 0 0 0 0 0 0 - 35.9810 -45.1500 74.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.4560 -46.2100 74.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.6360 -44.2400 73.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 0 0 0 - 1 6 1 0 0 0 0 - 2 3 1 0 0 0 0 - 3 4 2 0 0 0 0 - 4 7 1 0 0 0 0 - 5 4 1 0 0 0 0 - 6 5 2 0 0 0 0 - 7 8 2 0 0 0 0 - 7 12 1 0 0 0 0 - 8 9 1 0 0 0 0 - 9 10 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 11 2 0 0 0 0 - 13 1 1 0 0 0 0 15 14 1 6 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 @@ -541,7 +541,7 @@ 8 > <REMARK> - VINA RESULT: -5.1 4.107 6.896 + VINA RESULT: -5.1 4.047 6.722 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -560,59 +560,59 @@ -5.1 > <RMSD_LB> -4.107 +4.047 > <RMSD_UB> -6.896 +6.722 $$$$ = - OpenBabel09021916083D + OpenBabel07272015563D 18 19 0 0 1 0 0 0 0 0999 V2000 - 35.8450 -42.2310 77.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0840 -42.9180 78.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5460 -42.2360 79.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7510 -40.8600 79.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.5220 -40.1980 78.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.0650 -40.8630 77.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1760 -40.1210 80.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8090 -40.1720 80.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2870 -39.4820 81.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.1130 -38.7390 82.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4700 -38.6740 82.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9940 -39.3620 81.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.3760 -42.9230 76.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.2250 -44.3750 76.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.7070 -44.2960 76.1830 C 0 0 2 0 0 0 0 0 0 0 0 0 - 36.0740 -45.0710 75.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.5290 -46.2040 74.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 - 35.1520 -44.5080 74.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 6 2 0 0 0 0 + 34.7830 -43.5140 77.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.4850 -42.9340 78.5520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8800 -41.9340 79.2970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.5800 -41.4840 79.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9010 -42.0860 77.9530 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4900 -43.0900 77.1990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.9520 -40.4040 79.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6620 -39.9490 79.5500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.0700 -38.9400 80.3000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.7620 -38.3580 81.3500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0380 -38.7940 81.6500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.6320 -39.8030 80.9010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.3540 -44.5150 76.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8330 -45.5620 74.6810 C 0 0 0 0 0 1 0 0 0 0 0 0 + 35.7350 -44.2270 75.4010 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.0480 -43.4510 75.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0400 -42.2980 74.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.0320 -44.0110 75.9720 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 - 3 4 1 0 0 0 0 + 4 3 1 0 0 0 0 4 7 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 8 2 0 0 0 0 7 12 1 0 0 0 0 + 8 7 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 - 11 10 1 0 0 0 0 + 10 11 1 0 0 0 0 12 11 2 0 0 0 0 - 13 15 1 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 0 0 0 - 16 15 1 0 0 0 0 - 17 16 1 0 0 0 0 - 18 16 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 13 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 M END > <MODEL> 9 > <REMARK> - VINA RESULT: -5.1 4.937 7.596 + VINA RESULT: -5.0 4.531 6.799 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -628,12 +628,12 @@ F 4 > <SCORE> --5.1 +-5.0 > <RMSD_LB> -4.937 +4.531 > <RMSD_UB> -7.596 +6.799 $$$$