Mercurial > repos > bgruening > autodock_vina
diff test-data/ligand_params.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 | 7b2f205b3f68 |
| children |
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--- a/test-data/ligand_params.sdf Tue Jul 28 08:13:41 2020 -0400 +++ b/test-data/ligand_params.sdf Tue Dec 21 14:18:33 2021 +0000 @@ -1,25 +1,25 @@ = - OpenBabel09251908563D + OpenBabel11082111343D 18 19 0 0 1 0 0 0 0 0999 V2000 - 34.9280 -44.6820 75.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7190 -44.2180 75.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5470 -44.4040 75.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5480 -45.0510 73.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7800 -45.5040 73.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9620 -45.3300 74.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2900 -45.2520 73.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1270 -44.5310 73.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.9630 -44.7240 72.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.9360 -45.6290 71.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.0760 -46.3550 71.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.2400 -46.1640 72.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.0850 -44.4870 76.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.4290 -44.6740 76.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.2990 -44.2490 75.3930 C 0 0 2 0 0 0 0 0 0 0 0 0 - 37.3310 -42.7720 75.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.7150 -42.4760 73.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.9860 -41.9560 75.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9490 -44.7080 75.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7180 -44.3220 75.8670 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.5580 -44.5340 75.1370 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.5940 -45.1310 73.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8490 -45.5070 73.3680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.0180 -45.3060 74.0850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.3510 -45.3610 73.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.1650 -44.6760 73.3650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.0150 -44.8950 72.6160 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.0230 -45.7920 71.5650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.1860 -46.4820 71.2650 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.3380 -46.2650 72.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.0930 -44.4880 76.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.4340 -44.6680 76.3240 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.3140 -44.2430 75.3870 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.3460 -42.7640 75.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9770 -41.9410 75.8770 O 0 0 0 0 0 1 0 0 0 0 0 0 + 37.7250 -42.4800 73.8630 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 @@ -37,14 +37,18 @@ 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: -6.367 0.000 0.000 + INTER + INTRA: -8.455 + INTER: -7.819 + INTRA: -0.635 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -60,7 +64,7 @@ F 4 > <SCORE> --6.3 +-6.367 > <RMSD_LB> 0.000 @@ -70,34 +74,34 @@ $$$$ = - OpenBabel09251908563D + OpenBabel11082111343D 18 19 0 0 1 0 0 0 0 0999 V2000 - 31.9300 -45.2520 74.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3420 -44.4800 75.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6900 -44.4000 75.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6560 -45.0850 74.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2090 -45.8540 73.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8670 -45.9430 73.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.1070 -45.0040 75.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.9740 -46.0760 74.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.3250 -45.9860 75.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.8420 -44.8280 75.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.0010 -43.7540 75.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.6500 -43.8410 75.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.5870 -45.3240 73.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 - 29.0480 -43.9840 72.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.1640 -45.0070 72.3960 C 0 0 2 0 0 0 0 0 0 0 0 0 - 29.7340 -46.3080 71.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.6180 -46.7750 72.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 - 30.5400 -46.8260 70.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 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 + 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 12 1 0 0 0 0 8 7 2 0 0 0 0 8 9 1 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 3.273 7.169 + VINA RESULT: -5.833 3.243 7.233 + INTER + INTRA: -7.796 + INTER: -7.263 + INTRA: -0.534 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -131,54 +139,54 @@ F 4 > <SCORE> --5.8 +-5.833 > <RMSD_LB> -3.273 +3.243 > <RMSD_UB> -7.169 +7.233 $$$$ = - OpenBabel09251908563D + OpenBabel11082111343D 18 19 0 0 1 0 0 0 0 0999 V2000 - 34.0020 -41.9370 79.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0170 -42.8150 78.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.8240 -43.6790 77.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6200 -43.6940 76.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6170 -42.7990 77.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7940 -41.9260 78.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.4050 -44.6220 75.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.1490 -45.1780 75.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.9610 -46.0370 74.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.0130 -46.3520 73.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2660 -45.8130 73.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.4570 -44.9540 74.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2070 -41.0870 80.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 - 36.0800 -39.6510 80.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6000 -39.7440 79.8160 C 0 0 2 0 0 0 0 0 0 0 0 0 - 33.7150 -38.8300 80.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.0490 -38.6300 81.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7030 -38.3580 80.1040 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 + 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 + 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 12 1 0 0 0 0 + 11 10 2 0 0 0 0 12 7 2 0 0 0 0 + 12 11 1 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 - 15 16 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 @@ -186,7 +194,11 @@ 3 > <REMARK> - VINA RESULT: -5.7 4.148 5.451 + VINA RESULT: -5.755 3.616 7.208 + 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> --5.7 +-5.755 > <RMSD_LB> -4.148 +3.616 > <RMSD_UB> -5.451 +7.208 $$$$ = - OpenBabel09251908563D + OpenBabel11082111343D 18 19 0 0 1 0 0 0 0 0999 V2000 - 35.2200 -45.3400 74.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9150 -44.7110 75.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6060 -44.3450 76.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.5730 -44.5930 75.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9120 -45.2260 73.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2150 -45.6020 73.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.1630 -44.2010 75.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.2890 -43.8100 74.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.9760 -43.4520 74.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.5050 -43.4850 76.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.3540 -43.8680 77.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.6670 -44.2260 76.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.5250 -45.6950 74.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 - 37.5860 -44.0250 73.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.5350 -44.6950 74.3960 C 0 0 2 0 0 0 0 0 0 0 0 0 - 38.8370 -45.3820 74.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 39.0110 -46.5580 74.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 - 39.6330 -44.7200 75.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 0 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 - 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 - 7 12 2 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 - 12 11 1 0 0 0 0 - 13 15 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 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 16 1 0 0 0 0 - 16 18 1 0 0 0 0 - 17 16 2 0 0 0 0 + 15 13 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: -5.6 2.189 3.077 + VINA RESULT: -5.684 4.392 7.779 + INTER + INTRA: -7.612 + INTER: -6.951 + INTRA: -0.661 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -273,54 +289,54 @@ F 4 > <SCORE> --5.6 +-5.684 > <RMSD_LB> -2.189 +4.392 > <RMSD_UB> -3.077 +7.779 $$$$ = - OpenBabel09251908563D + OpenBabel11082111343D 18 19 0 0 1 0 0 0 0 0999 V2000 - 35.6950 -45.0300 75.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.9170 -44.4730 76.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.5710 -44.2220 76.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9690 -44.5150 75.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7790 -45.0740 74.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.1260 -45.3340 74.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.5230 -44.2470 74.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.6630 -43.8650 75.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.3180 -43.6120 75.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.8050 -43.7240 74.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.6380 -44.1000 73.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.9830 -44.3550 73.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.0310 -45.2710 75.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.5880 -46.4080 74.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.9610 -45.0570 74.7890 C 0 0 2 0 0 0 0 0 0 0 0 0 - 38.9600 -44.0030 75.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.6440 -42.8050 75.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 - 40.0360 -44.4170 75.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 13 1 0 0 0 0 - 1 2 2 0 0 0 0 - 3 2 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 4 1 0 0 0 0 - 7 8 2 0 0 0 0 - 9 8 1 0 0 0 0 - 10 9 2 0 0 0 0 - 11 12 2 0 0 0 0 - 11 10 1 0 0 0 0 - 12 7 1 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 18 1 0 0 0 0 17 16 2 0 0 0 0 M END @@ -328,7 +344,11 @@ 5 > <REMARK> - VINA RESULT: -5.6 1.615 2.210 + VINA RESULT: -5.628 2.224 3.230 + 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> --5.6 +-5.628 > <RMSD_LB> -1.615 +2.224 > <RMSD_UB> -2.210 +3.230 $$$$ = - OpenBabel09251908563D + OpenBabel11082111343D 18 19 0 0 1 0 0 0 0 0999 V2000 - 35.8490 -42.1210 77.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.0250 -40.7420 77.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.4560 -40.0580 78.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7000 -40.7240 79.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.5400 -42.1100 79.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.1040 -42.8110 78.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.0830 -39.9930 80.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.8640 -39.2970 81.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.2770 -38.6150 82.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.9040 -38.6050 82.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.1110 -39.2890 81.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6960 -39.9710 80.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.4180 -42.7860 76.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.0360 -44.5060 76.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.5460 -44.2020 76.2660 C 0 0 2 0 0 0 0 0 0 0 0 0 - 35.7700 -44.7930 75.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2750 -45.7620 74.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 - 34.6870 -44.2500 74.8020 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 + 31.6600 -44.8230 74.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.3900 -44.3780 75.4660 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7610 -44.5790 75.5110 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.4370 -45.2270 74.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6750 -45.6640 73.3760 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.3040 -45.4690 73.3120 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.9120 -45.4480 74.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.4660 -46.5580 75.1600 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.8420 -46.7550 75.1880 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.6910 -45.8600 74.5680 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.1640 -44.7530 73.9220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.7890 -44.5530 73.8930 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.2980 -44.6180 74.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2160 -42.6480 73.6110 C 0 0 0 0 0 1 0 0 0 0 0 0 + 29.7210 -44.0170 73.1810 C 0 0 2 0 0 3 0 0 0 0 0 0 + 28.6260 -44.9490 72.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.4430 -44.5820 72.8070 O 0 0 0 0 0 1 0 0 0 0 0 0 + 28.9930 -46.0280 72.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 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 + 4 3 1 0 0 0 0 + 5 4 2 0 0 0 0 + 6 5 1 0 0 0 0 + 6 1 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 9 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 + 12 7 2 0 0 0 0 13 1 1 0 0 0 0 - 15 14 1 6 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 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> 6 > <REMARK> - VINA RESULT: -5.2 5.053 7.668 + VINA RESULT: -5.608 3.503 6.983 + INTER + INTRA: -7.518 + INTER: -6.888 + INTRA: -0.630 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -415,62 +439,66 @@ F 4 > <SCORE> --5.2 +-5.608 > <RMSD_LB> -5.053 +3.503 > <RMSD_UB> -7.668 +6.983 $$$$ = - OpenBabel09251908563D + OpenBabel11082111343D 18 19 0 0 1 0 0 0 0 0999 V2000 - 31.1580 -44.4230 73.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.3580 -44.1070 74.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.6040 -44.3040 75.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.6760 -44.8190 74.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.4420 -45.1290 72.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.2040 -44.9360 72.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0180 -45.0350 74.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.8310 -46.1100 74.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.0820 -46.2960 75.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 - 37.5520 -45.4140 76.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.7640 -44.3430 76.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.5130 -44.1540 75.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.9140 -44.2250 72.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 - 28.8130 -46.1110 71.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.8790 -45.1590 72.8340 C 0 0 2 0 0 0 0 0 0 0 0 0 - 27.5940 -44.3680 73.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.0710 -44.4300 74.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 - 27.1450 -43.7250 72.0960 O 0 0 0 0 0 0 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 + 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 6 5 2 0 0 0 0 - 6 1 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 - 10 11 1 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 - 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> 7 > <REMARK> - VINA RESULT: -5.0 3.732 7.265 + VINA RESULT: -5.054 4.903 7.634 + 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> --5.0 +-5.054 > <RMSD_LB> -3.732 +4.903 > <RMSD_UB> -7.265 +7.634 $$$$ = - OpenBabel09251908563D + OpenBabel11082111343D 18 19 0 0 1 0 0 0 0 0999 V2000 - 36.3160 -43.5770 76.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.7660 -42.2630 76.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.2580 -41.4430 77.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.2930 -41.9070 78.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.8590 -43.2340 77.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.3580 -44.0680 76.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.7410 -41.0300 79.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.3750 -41.0130 79.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.8740 -40.1950 80.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7220 -39.3880 81.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.0790 -39.3890 80.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.5820 -40.2040 79.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8280 -44.3780 75.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 - 37.8510 -44.0720 72.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 - 38.0660 -44.0170 74.4100 C 0 0 2 0 0 0 0 0 0 0 0 0 - 39.1280 -44.9860 74.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 - 39.0420 -46.1790 74.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 - 40.0040 -44.5190 75.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 2 2 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 - 2 3 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 - 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 + 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 16 1 0 0 0 0 - 15 13 1 0 0 0 0 + 16 17 2 0 0 0 0 16 18 1 0 0 0 0 - 17 16 2 0 0 0 0 M END > <MODEL> 8 > <REMARK> - VINA RESULT: -5.0 4.650 6.732 + VINA RESULT: -5.021 4.804 7.233 + INTER + INTRA: -6.794 + INTER: -6.177 + INTRA: -0.616 + UNBOUND: -0.599 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -557,62 +589,66 @@ F 4 > <SCORE> --5.0 +-5.021 > <RMSD_LB> -4.650 +4.804 > <RMSD_UB> -6.732 +7.233 $$$$ = - OpenBabel09251908563D + OpenBabel11082111343D 18 19 0 0 1 0 0 0 0 0999 V2000 - 34.6100 -44.4120 75.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 - 33.7490 -43.8540 76.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.3970 -43.7370 76.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 - 31.8700 -44.1680 75.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 - 32.7610 -44.7240 74.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 - 34.1160 -44.8510 74.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 - 30.4160 -44.0440 74.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.9370 -44.1560 73.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.5790 -44.0440 73.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 - 27.6730 -43.8270 74.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 - 28.1250 -43.7120 75.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 - 29.4820 -43.8230 75.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 - 35.9510 -44.5190 76.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 - 37.8190 -45.6060 75.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.8960 -44.4020 75.0310 C 0 0 2 0 0 0 0 0 0 0 0 0 - 37.6070 -43.0610 75.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 - 36.9690 -42.1260 75.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 - 38.7780 -42.9890 74.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 - 1 13 1 0 0 0 0 - 1 2 2 0 0 0 0 - 3 2 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 4 1 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 - 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 + 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 + 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 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: -4.9 1.456 2.281 + VINA RESULT: -4.647 4.130 6.780 + 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> --4.9 +-4.647 > <RMSD_LB> -1.456 +4.130 > <RMSD_UB> -2.281 +6.780 $$$$