Mercurial > repos > bgruening > autodock_vina
diff test-data/ligand1_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/ligand1_docked.sdf Tue Jul 28 08:13:41 2020 -0400 +++ b/test-data/ligand1_docked.sdf Tue Dec 21 14:18:33 2021 +0000 @@ -1,39 +1,39 @@ = - OpenBabel07272015563D + OpenBabel11082113133D 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 + 34.9500 -44.7140 75.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.7160 -44.3540 75.8920 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.5660 -44.5710 75.1490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.6060 -45.1410 73.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.8610 -45.4910 73.3550 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.0220 -45.2840 74.0850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.3530 -45.3630 73.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.3280 -46.2560 72.0130 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.1690 -46.4650 71.2770 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.0090 -45.7780 71.5970 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.0120 -44.8930 72.6570 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.1710 -44.6810 73.3950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.1110 -44.5170 76.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.4560 -44.7090 76.2620 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.3170 -44.2630 75.3590 C 0 0 2 0 0 3 0 0 0 0 0 0 + 37.3470 -42.7770 75.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.7110 -42.4720 73.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.9910 -41.9700 75.8950 O 0 0 0 0 0 1 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 @@ -44,7 +44,11 @@ 1 > <REMARK> - VINA RESULT: -6.3 0.000 0.000 + VINA RESULT: -6.314 0.000 0.000 + INTER + INTRA: -8.427 + INTER: -7.803 + INTRA: -0.624 + UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -60,7 +64,7 @@ F 4 > <SCORE> --6.3 +-6.314 > <RMSD_LB> 0.000 @@ -70,34 +74,34 @@ $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 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 - 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 + 31.3820 -45.1000 73.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.7260 -44.3660 74.7810 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0400 -44.3810 75.2220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.0360 -45.1170 74.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.6590 -45.8460 73.4300 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.3500 -45.8400 72.9720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.4430 -45.1180 75.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.3100 -46.1710 74.7570 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.6200 -46.1850 75.2200 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.0890 -45.1460 76.0080 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.2480 -44.0960 76.3210 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.9370 -44.0800 75.8590 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.0870 -45.1010 73.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.2410 -43.4140 71.7600 C 0 0 0 0 0 1 0 0 0 0 0 0 + 29.8550 -44.8050 71.8060 C 0 0 2 0 0 3 0 0 0 0 0 0 + 28.9540 -45.8990 71.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.4530 -45.6950 70.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 28.7900 -46.9270 71.9300 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 7 1 0 0 0 0 - 4 5 1 0 0 0 0 - 6 5 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 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 15 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> 2 > <REMARK> - VINA RESULT: -5.8 3.237 7.165 + VINA RESULT: -5.762 3.621 7.123 + INTER + INTRA: -7.746 + INTER: -7.084 + INTRA: -0.662 + UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -131,62 +139,66 @@ F 4 > <SCORE> --5.8 +-5.762 > <RMSD_LB> -3.237 +3.621 > <RMSD_UB> -7.165 +7.123 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 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 + 35.4940 -45.0800 75.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0820 -45.5870 74.0710 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7600 -45.4300 73.6850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.8200 -44.7790 74.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2650 -44.2810 75.7290 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.5850 -44.4260 76.1300 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.4020 -44.6250 74.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 30.9290 -45.2870 72.9220 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.6120 -45.1450 72.5010 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.7420 -44.3310 73.2070 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.1890 -43.6700 74.3340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.5060 -43.8090 74.7560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.8030 -45.2130 75.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.5040 -46.3640 74.5470 C 0 0 0 0 0 1 0 0 0 0 0 0 + 37.8420 -45.0110 74.7620 C 0 0 2 0 0 3 0 0 0 0 0 0 + 38.7800 -43.9460 75.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 39.8370 -44.3440 75.8480 O 0 0 0 0 0 1 0 0 0 0 0 0 + 38.4380 -42.7520 75.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 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 2 1 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 7 2 0 0 0 0 - 12 11 1 0 0 0 0 - 13 1 1 0 0 0 0 + 5 6 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 + 15 16 1 0 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: -5.667 1.386 1.972 + INTER + INTRA: -7.628 + INTER: -7.070 + INTRA: -0.559 + UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -202,44 +214,44 @@ F 4 > <SCORE> --5.8 +-5.667 > <RMSD_LB> -3.605 +1.386 > <RMSD_UB> -7.128 +1.972 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 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 + 34.1150 -41.9600 78.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.9040 -41.9440 78.2850 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.7150 -42.8210 77.2280 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.7090 -43.7240 76.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.9170 -43.7150 77.5350 C 0 0 0 0 0 3 0 0 0 0 0 0 + 35.1230 -42.8470 78.5960 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4810 -44.6570 75.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2430 -45.2820 75.5050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.0220 -46.1570 74.4490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.0400 -46.4320 73.5510 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.2700 -45.8250 73.7080 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.4940 -44.9500 74.7640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3330 -41.1050 80.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 36.0140 -39.5840 79.3730 C 0 0 0 0 0 1 0 0 0 0 0 0 + 34.5510 -39.7250 79.7620 C 0 0 2 0 0 3 0 0 0 0 0 0 + 34.1650 -38.9440 81.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.0370 -38.8230 81.8960 O 0 0 0 0 0 1 0 0 0 0 0 0 + 33.0150 -38.4660 81.0680 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 + 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 4 1 0 0 0 0 8 7 1 0 0 0 0 9 8 2 0 0 0 0 @@ -250,14 +262,18 @@ 15 14 1 1 0 0 0 15 13 1 0 0 0 0 15 16 1 0 0 0 0 + 16 18 2 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 + VINA RESULT: -5.658 4.140 5.435 + INTER + INTRA: -7.618 + INTER: -7.098 + INTRA: -0.519 + UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -273,62 +289,66 @@ F 4 > <SCORE> --5.7 +-5.658 > <RMSD_LB> -4.132 +4.140 > <RMSD_UB> -5.378 +5.435 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 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 + 33.7650 -41.7160 79.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6070 -41.7930 78.4490 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.5640 -42.6720 77.3780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.6560 -43.4850 77.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.8070 -43.3840 77.8320 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8670 -42.5130 78.9090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.5850 -44.4210 75.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.7270 -44.7200 75.1310 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.6700 -45.5860 74.0450 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.4660 -46.1650 73.6810 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.3270 -45.8840 74.4090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.3800 -45.0180 75.4950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.8380 -40.8580 80.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.3020 -38.5660 80.1140 C 0 0 0 0 0 1 0 0 0 0 0 0 + 32.7750 -39.9370 80.5080 C 0 0 2 0 0 3 0 0 0 0 0 0 + 32.3580 -40.0440 81.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.1660 -40.3260 82.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 33.2350 -39.8600 82.8390 O 0 0 0 0 0 1 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 + 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 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 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 + 12 7 1 0 0 0 0 + 13 15 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 17 1 0 0 0 0 - 18 16 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 M END > <MODEL> 5 > <REMARK> - VINA RESULT: -5.7 1.315 2.281 + VINA RESULT: -5.318 4.637 6.142 + INTER + INTRA: -7.197 + INTER: -6.585 + INTRA: -0.612 + UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -344,53 +364,53 @@ F 4 > <SCORE> --5.7 +-5.318 > <RMSD_LB> -1.315 +4.637 > <RMSD_UB> -2.281 +6.142 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 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 + 32.1190 -44.5840 75.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.7160 -45.1780 74.2090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.0980 -45.2840 74.1610 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.9160 -44.8060 75.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.2860 -44.2120 76.2960 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.9050 -44.1010 76.3630 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.4010 -44.9310 75.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.2260 -43.8290 75.3640 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.6090 -43.9330 75.2890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 39.1980 -45.1420 74.9560 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.4010 -46.2430 74.7100 C 0 0 0 0 0 3 0 0 0 0 0 0 + 37.0170 -46.1420 74.7840 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.7490 -44.4690 75.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 29.5780 -42.4560 75.7900 C 0 0 0 0 0 1 0 0 0 0 0 0 + 30.1100 -43.3950 74.7180 C 0 0 2 0 0 3 0 0 0 0 0 0 + 29.0270 -43.9930 73.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.8530 -43.6360 74.0460 O 0 0 0 0 0 1 0 0 0 0 0 0 + 29.3840 -44.7820 72.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 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 2 1 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 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 + 7 8 1 0 0 0 0 + 9 8 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 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 18 16 2 0 0 0 0 @@ -399,7 +419,11 @@ 6 > <REMARK> - VINA RESULT: -5.5 1.448 2.150 + VINA RESULT: -5.078 3.255 7.043 + INTER + INTRA: -6.902 + INTER: -6.258 + INTRA: -0.643 + UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -415,44 +439,44 @@ F 4 > <SCORE> --5.5 +-5.078 > <RMSD_LB> -1.448 +3.255 > <RMSD_UB> -2.150 +7.043 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 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 - 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 + 36.0150 -42.2910 77.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.3320 -42.9870 78.0050 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.8010 -42.2870 79.0780 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.9340 -40.8960 79.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6280 -40.2240 78.1810 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.1630 -40.9080 77.0990 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3550 -40.1660 80.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.1680 -39.4020 81.2040 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.6400 -38.7240 82.2950 C 0 0 0 0 0 3 0 0 0 0 0 0 + 33.2850 -38.8030 82.5720 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.4640 -39.5510 81.7520 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.9900 -40.2310 80.6590 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.5500 -42.9560 75.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 38.4120 -44.3700 76.2550 C 0 0 0 0 0 1 0 0 0 0 0 0 + 36.9030 -44.3270 76.0750 C 0 0 2 0 0 3 0 0 0 0 0 0 + 36.4060 -45.0660 74.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 36.5480 -46.3040 74.8220 O 0 0 0 0 0 1 0 0 0 0 0 0 + 35.8790 -44.3900 73.9300 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 1 0 0 0 0 - 6 5 2 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 @@ -463,14 +487,18 @@ 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 + 17 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: -5.061 4.931 7.619 + INTER + INTRA: -6.880 + INTER: -6.253 + INTRA: -0.628 + UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -486,62 +514,66 @@ F 4 > <SCORE> --5.2 +-5.061 > <RMSD_LB> -5.042 +4.931 > <RMSD_UB> -7.639 +7.619 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 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 + 36.7630 -45.1070 75.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.6520 -45.4370 74.2890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.3910 -45.0610 74.7250 C 0 0 0 0 0 3 0 0 0 0 0 0 + 34.1980 -44.3610 75.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 35.3350 -44.0450 76.6790 C 0 0 0 0 0 3 0 0 0 0 0 0 + 36.6050 -44.4100 76.2570 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.8290 -43.9700 76.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 32.6360 -42.8510 77.1890 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.3660 -42.4820 77.6170 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.2620 -43.2320 77.2440 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.4320 -44.3400 76.4380 C 0 0 0 0 0 3 0 0 0 0 0 0 + 31.7010 -44.7120 76.0090 C 0 0 0 0 0 3 0 0 0 0 0 0 + 38.0310 -45.4600 74.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 39.3940 -43.7420 75.5250 C 0 0 0 0 0 1 0 0 0 0 0 0 + 38.9320 -44.4330 74.2520 C 0 0 2 0 0 3 0 0 0 0 0 0 + 38.1890 -43.5170 73.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 37.9770 -43.9590 72.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 37.8280 -42.4000 73.7050 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 - 5 4 2 0 0 0 0 - 6 5 1 0 0 0 0 - 7 12 2 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 - 9 10 1 0 0 0 0 + 10 9 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 6 0 0 0 15 13 1 0 0 0 0 + 15 14 1 1 0 0 0 + 16 18 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 + 17 16 2 0 0 0 0 M END > <MODEL> 8 > <REMARK> - VINA RESULT: -5.1 4.047 6.722 + VINA RESULT: -4.610 2.766 3.739 + INTER + INTRA: -6.324 + INTER: -6.577 + INTRA: 0.253 + UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -557,62 +589,66 @@ F 4 > <SCORE> --5.1 +-4.610 > <RMSD_LB> -4.047 +2.766 > <RMSD_UB> -6.722 +3.739 $$$$ = - OpenBabel07272015563D + OpenBabel11082113133D 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 - 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 12 1 0 0 0 0 + 31.3630 -44.6700 73.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 31.6520 -45.8770 72.5020 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.9320 -46.2380 71.3740 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.9170 -45.4260 70.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.6500 -44.2180 71.5060 C 0 0 0 0 0 3 0 0 0 0 0 0 + 30.3620 -43.8390 72.6340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 29.1570 -45.8380 69.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 29.1900 -45.0630 68.4690 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.4800 -45.4350 67.3340 C 0 0 0 0 0 3 0 0 0 0 0 0 + 27.7140 -46.5890 67.3410 C 0 0 0 0 0 3 0 0 0 0 0 0 + 27.6690 -47.3700 68.4800 C 0 0 0 0 0 3 0 0 0 0 0 0 + 28.3770 -47.0000 69.6170 C 0 0 0 0 0 3 0 0 0 0 0 0 + 32.0640 -44.2780 74.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 32.2260 -45.4420 76.3020 C 0 0 0 0 0 1 0 0 0 0 0 0 + 32.8600 -45.2420 74.9340 C 0 0 2 0 0 3 0 0 0 0 0 0 + 34.2880 -44.7070 74.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 34.6160 -44.0700 76.0050 O 0 0 0 0 0 1 0 0 0 0 0 0 + 35.0350 -44.9550 74.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 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 4 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 + 9 8 1 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 + 11 12 2 0 0 0 0 + 12 7 1 0 0 0 0 + 13 15 1 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 + 15 14 1 1 0 0 0 + 16 17 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: -4.515 2.478 4.537 + INTER + INTRA: -6.207 + INTER: -5.570 + INTRA: -0.636 + UNBOUND: -0.636 Name = 5 active torsions: status: ('A' for Active; 'I' for Inactive) @@ -628,12 +664,12 @@ F 4 > <SCORE> --5.0 +-4.515 > <RMSD_LB> -4.531 +2.478 > <RMSD_UB> -6.799 +4.537 $$$$