Mercurial > repos > bgruening > autodock_vina
diff test-data/ligand_docked.sdf @ 9:90ea16534012 draft default tip
"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
| author | bgruening |
|---|---|
| date | Tue, 21 Dec 2021 14:18:33 +0000 |
| parents | 7a871df65202 |
| children |
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--- a/test-data/ligand_docked.sdf Tue Jul 28 08:13:41 2020 -0400 +++ b/test-data/ligand_docked.sdf Tue Dec 21 14:18:33 2021 +0000 @@ -1,50 +1,54 @@ = - OpenBabel07272015383D + OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 - 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 + 35.0120 -44.7440 75.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7970 -44.3470 75.9050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6220 -44.5210 75.1900 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6250 -45.0880 73.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8630 -45.4760 73.3770 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.0480 -45.3130 74.0770 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.3640 -45.2760 73.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.2810 -46.1960 72.0840 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.0980 -46.3650 71.3740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.9750 -45.6320 71.7000 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.0340 -44.7150 72.7360 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.2150 -44.5430 73.4480 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.1720 -44.5630 76.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.5190 -44.7040 76.2810 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.3780 -44.2860 75.3660 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.3780 -42.8020 75.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0020 -41.9980 75.8910 O 0 0 0 0 0 1 0 0 0 0 0 0 + 37.7400 -42.4950 73.8620 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 - 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 + 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 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 13 1 0 0 0 0 15 14 1 1 0 0 0 16 15 1 0 0 0 0 - 16 18 1 0 0 0 0 - 17 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 M END > <MODEL> 1 > <REMARK> - VINA RESULT: -6.3 0.000 0.000 + VINA RESULT: -6.339 0.000 0.000 + INTER + INTRA: -8.420 + INTER: -7.797 + INTRA: -0.623 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -60,7 +64,7 @@ F 4 > <SCORE> --6.3 +-6.339 > <RMSD_LB> 0.000 @@ -70,27 +74,27 @@ $$$$ = - OpenBabel07272015383D + OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 - 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 + 32.0130 -45.3210 74.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9290 -46.0550 73.3740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.2840 -45.9580 73.6510 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.7600 -45.1300 74.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8140 -44.4030 75.4120 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.4550 -44.4900 75.1520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.2170 -45.0200 74.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.0860 -46.1000 74.7920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.4430 -45.9820 75.0720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.9620 -44.7880 75.5320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.1190 -43.7050 75.7240 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.7630 -43.8200 75.4460 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.6700 -45.4250 73.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0800 -44.0510 72.7610 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.2160 -45.0380 72.5440 C 0 0 2 0 0 3 0 0 0 0 0 0 + 29.8020 -46.3050 71.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.6050 -46.7790 70.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6760 -46.7710 72.0620 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 @@ -107,15 +111,19 @@ 13 1 1 0 0 0 0 15 14 1 1 0 0 0 15 13 1 0 0 0 0 - 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 16 15 1 0 0 0 0 - 18 16 2 0 0 0 0 + 17 16 2 0 0 0 0 M END > <MODEL> 2 > <REMARK> - VINA RESULT: -5.8 3.237 7.165 + VINA RESULT: -5.833 3.253 7.161 + INTER + INTRA: -7.796 + INTER: -7.263 + INTRA: -0.534 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -131,37 +139,37 @@ F 4 > <SCORE> --5.8 +-5.833 > <RMSD_LB> -3.237 +3.253 > <RMSD_UB> -7.165 +7.161 $$$$ = - OpenBabel07272015383D + OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 - 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 + 31.4720 -45.0480 73.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.4490 -45.6890 72.9100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7640 -45.7080 73.3520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.1370 -45.0910 74.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.1320 -44.4530 75.2930 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.8120 -44.4260 74.8690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.5500 -45.1060 75.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0870 -44.0380 75.7590 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.4030 -44.0680 76.2050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.2060 -45.1610 75.9460 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.6950 -46.2290 75.2270 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.3800 -46.2020 74.7790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.1710 -45.0350 73.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.5090 -43.2950 71.7650 C 0 0 0 0 0 1 0 0 0 0 0 0 + 29.9270 -44.7550 71.8430 C 0 0 2 0 0 3 0 0 0 0 0 0 + 28.8610 -45.7310 71.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.7970 -46.8450 71.9110 O 0 0 0 0 0 1 0 0 0 0 0 0 + 28.1360 -45.3510 70.4150 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 @@ -179,14 +187,18 @@ 15 14 1 1 0 0 0 15 13 1 0 0 0 0 16 15 1 0 0 0 0 - 16 18 1 0 0 0 0 - 17 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 18 16 2 0 0 0 0 M END > <MODEL> 3 > <REMARK> - VINA RESULT: -5.8 3.605 7.128 + VINA RESULT: -5.755 3.635 7.293 + INTER + INTRA: -7.700 + INTER: -7.033 + INTRA: -0.667 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -202,62 +214,66 @@ F 4 > <SCORE> --5.8 +-5.755 > <RMSD_LB> -3.605 +3.635 > <RMSD_UB> -7.128 +7.293 $$$$ = - OpenBabel07272015383D + OpenBabel11082111323D 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 + 29.8880 -45.4230 72.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9900 -46.2270 71.8500 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.1430 -46.1140 72.6110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.2310 -45.2010 73.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.1060 -44.4060 73.9330 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.9430 -44.5070 73.1850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4690 -45.0730 74.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7200 -45.4540 73.9940 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.8670 -45.3240 74.7680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.7950 -44.8060 76.0460 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5670 -44.4230 76.5600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4180 -44.5520 75.7890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.7500 -45.5440 71.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.2460 -44.2620 69.4530 C 0 0 0 0 0 1 0 0 0 0 0 0 + 28.8770 -45.5520 69.9530 C 0 0 2 0 0 3 0 0 0 0 0 0 + 28.1970 -46.8160 69.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.8390 -47.8830 69.4870 O 0 0 0 0 0 1 0 0 0 0 0 0 + 27.0450 -46.6900 68.9770 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 + 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 6 0 0 0 15 13 1 0 0 0 0 - 15 16 1 0 0 0 0 16 17 1 0 0 0 0 + 16 15 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 + VINA RESULT: -5.684 4.412 7.709 + INTER + INTRA: -7.612 + INTER: -6.951 + INTRA: -0.661 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -273,62 +289,66 @@ F 4 > <SCORE> --5.7 +-5.684 > <RMSD_LB> -4.132 +4.412 > <RMSD_UB> -5.378 +7.709 $$$$ = - OpenBabel07272015383D + OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 - 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 - 9 8 1 0 0 0 0 - 9 10 2 0 0 0 0 - 10 11 1 0 0 0 0 - 11 12 2 0 0 0 0 - 15 14 1 1 0 0 0 + 35.3500 -45.2210 74.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.3590 -45.4960 73.6940 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0400 -45.1610 73.9650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6770 -44.5500 75.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6970 -44.2890 76.0980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.0210 -44.6130 75.8440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.2600 -44.1890 75.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.7700 -44.1720 76.7790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.4490 -43.8280 77.0430 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.5950 -43.4870 76.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.0590 -43.4980 74.7080 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.3780 -43.8420 74.4410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.6550 -45.5620 74.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7220 -43.9640 72.9810 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.6500 -44.5450 74.3850 C 0 0 2 0 0 3 0 0 0 0 0 0 + 38.9520 -45.1860 74.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.1810 -46.3600 74.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 39.6930 -44.4940 75.5810 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 5 1 0 0 0 0 + 6 5 2 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 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 7 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 15 16 1 0 0 0 0 - 15 13 1 0 0 0 0 - 16 17 1 0 0 0 0 - 18 16 2 0 0 0 0 + 16 18 1 0 0 0 0 + 17 16 2 0 0 0 0 M END > <MODEL> 5 > <REMARK> - VINA RESULT: -5.7 1.315 2.281 + VINA RESULT: -5.628 2.153 3.232 + INTER + INTRA: -7.543 + INTER: -6.906 + INTRA: -0.637 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -344,62 +364,66 @@ F 4 > <SCORE> --5.7 +-5.628 > <RMSD_LB> -1.315 +2.153 > <RMSD_UB> -2.281 +3.232 $$$$ = - OpenBabel07272015383D + OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 - 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 + 31.8300 -44.9110 74.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5120 -45.6370 73.2890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.8890 -45.7830 73.3740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.6180 -45.2100 74.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.9030 -44.4850 75.3880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.5270 -44.3320 75.3210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.0990 -45.3610 74.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6820 -46.4760 75.1330 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.0640 -46.6080 75.2110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.8900 -45.6400 74.6750 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.3350 -44.5270 74.0650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.9540 -44.3930 73.9860 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.4630 -44.7730 74.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.6050 -43.3530 74.4840 C 0 0 0 0 0 1 0 0 0 0 0 0 + 29.9300 -43.5180 73.7570 C 0 0 2 0 0 3 0 0 0 0 0 0 + 29.8030 -43.5410 72.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.9170 -44.2640 71.7400 O 0 0 0 0 0 1 0 0 0 0 0 0 + 30.6100 -42.8440 71.5920 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 + 2 3 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 7 1 0 0 0 0 4 5 1 0 0 0 0 - 5 6 2 0 0 0 0 - 7 12 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 - 15 14 1 6 0 0 0 + 6 5 2 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 + 11 10 2 0 0 0 0 + 12 11 1 0 0 0 0 + 12 7 2 0 0 0 0 + 13 1 1 0 0 0 0 15 13 1 0 0 0 0 - 16 17 1 0 0 0 0 + 15 14 1 1 0 0 0 16 15 1 0 0 0 0 + 17 16 1 0 0 0 0 18 16 2 0 0 0 0 M END > <MODEL> 6 > <REMARK> - VINA RESULT: -5.5 1.448 2.150 + VINA RESULT: -5.566 3.268 6.816 + INTER + INTRA: -7.467 + INTER: -6.864 + INTRA: -0.603 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -415,37 +439,37 @@ F 4 > <SCORE> --5.5 +-5.566 > <RMSD_LB> -1.448 +3.268 > <RMSD_UB> -2.150 +6.816 $$$$ = - OpenBabel07272015383D + OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 - 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 + 36.0730 -42.0880 76.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.2330 -40.7130 77.0420 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.6920 -40.0890 78.1560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.9800 -40.8120 79.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8350 -42.1930 78.9210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.3720 -42.8340 77.8150 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3940 -40.1470 80.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.0390 -40.2790 80.6420 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.5070 -39.6580 81.7670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.3120 -38.9030 82.5970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.6570 -38.7590 82.2980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.1910 -39.3780 81.1750 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.6130 -42.6930 75.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.7030 -43.7850 75.6280 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.2190 -43.9730 75.9010 C 0 0 2 0 0 3 0 0 0 0 0 0 + 36.5250 -44.9230 74.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.6700 -46.1480 75.1130 O 0 0 0 0 0 1 0 0 0 0 0 0 + 35.8730 -44.4050 74.0020 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 @@ -453,24 +477,28 @@ 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 - 7 8 1 0 0 0 0 - 8 9 2 0 0 0 0 - 9 10 1 0 0 0 0 - 11 10 2 0 0 0 0 - 12 11 1 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 15 1 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 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 1 0 0 0 0 + 18 16 2 0 0 0 0 M END > <MODEL> 7 > <REMARK> - VINA RESULT: -5.2 5.042 7.639 + VINA RESULT: -5.054 4.898 7.558 + INTER + INTRA: -6.834 + INTER: -6.216 + INTRA: -0.618 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -486,62 +514,66 @@ F 4 > <SCORE> --5.2 +-5.054 > <RMSD_LB> -5.042 +4.898 > <RMSD_UB> -7.639 +7.558 $$$$ = - OpenBabel07272015383D + OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 - 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 - 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 - 9 10 1 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 + 35.0670 -40.4790 79.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.8110 -40.2590 77.8560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.1340 -41.3250 77.0300 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.7280 -42.6310 77.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9820 -42.8200 78.5070 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.6480 -41.7650 79.3430 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.0730 -43.7830 76.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.3650 -44.3200 76.4220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.6720 -45.3970 75.5980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.7010 -45.9660 74.7980 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.4150 -45.4490 74.8110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.1060 -44.3720 75.6330 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.7570 -39.4100 79.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.5970 -38.4940 80.0970 C 0 0 0 0 0 1 0 0 0 0 0 0 + 33.6020 -39.4920 80.6530 C 0 0 2 0 0 3 0 0 0 0 0 0 + 34.0380 -39.1980 82.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1750 -38.7150 82.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2290 -39.4780 82.9910 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 + 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 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 + 13 15 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 - 16 17 1 0 0 0 0 - 18 16 2 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 M END > <MODEL> 8 > <REMARK> - VINA RESULT: -5.1 4.047 6.722 + VINA RESULT: -5.021 4.808 7.215 + INTER + INTRA: -6.794 + INTER: -6.177 + INTRA: -0.616 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -557,44 +589,44 @@ F 4 > <SCORE> --5.1 +-5.021 > <RMSD_LB> -4.047 +4.808 > <RMSD_UB> -6.722 +7.215 $$$$ = - OpenBabel07272015383D + OpenBabel11082111323D 18 19 0 0 1 0 0 0 0 0999 V2000 - 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 - 4 3 1 0 0 0 0 + 35.9180 -43.7410 76.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4970 -42.4730 76.7170 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.9420 -41.4470 77.4660 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8020 -41.6540 78.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2420 -42.9390 78.2540 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.7850 -43.9780 77.5140 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.1990 -40.5530 79.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9130 -40.0720 78.7940 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.3600 -39.0500 79.5580 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0710 -38.4950 80.6040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3470 -38.9560 80.8840 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.9020 -39.9770 80.1220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.4790 -44.7490 75.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 + 35.2510 -45.5320 74.1300 C 0 0 0 0 0 1 0 0 0 0 0 0 + 36.4170 -44.6610 74.5700 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.7680 -45.1100 74.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 38.2270 -46.1950 74.4260 O 0 0 0 0 0 1 0 0 0 0 0 0 + 38.3290 -44.3480 73.2080 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 - 5 4 2 0 0 0 0 - 6 1 2 0 0 0 0 - 6 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 @@ -603,16 +635,20 @@ 12 11 2 0 0 0 0 13 1 1 0 0 0 0 15 14 1 6 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 + 16 17 1 0 0 0 0 + 16 15 1 0 0 0 0 + 18 16 2 0 0 0 0 M END > <MODEL> 9 > <REMARK> - VINA RESULT: -5.0 4.531 6.799 + VINA RESULT: -4.647 4.120 6.702 + INTER + INTRA: -6.333 + INTER: -5.734 + INTRA: -0.599 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -628,12 +664,12 @@ F 4 > <SCORE> --5.0 +-4.647 > <RMSD_LB> -4.531 +4.120 > <RMSD_UB> -6.799 +6.702 $$$$