Decoys Part I

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The complete set of solutions is divided in two files part I and II.

To untar and decompress: tar xvfz results_part1.tgz results_part2.tgz

-----------DIRECTORIES--------------------

/frodock_results/reference_bound -> reference bound strutures

/frodock_results/initial_unbound -> reference unbound structures

/frodock_results/initial_50rot -> unbound initial structures of receptor and ligand with 50 ligand random relative orientations per case.

/frodock_results/results -> Frodock results obtained with all initial structures included in initial_50rot directory

-----------EXAMPLES -------------------

1) if you want to see the results of the 5 first solutions found with the 42nd initial rotated ligand of 1AVX case, enter the command:

>frodockview results/c2_42_1AVX.dat -r 1-5 -e

1 294.72 52.98 355.31 9.67 33.30 112.95 1295.97 2.21 0.80 0.75 0.17

2 121.41 24.99 160.51 17.67 31.30 104.95 1276.58 21.29 6.04 0.00 0.00

3 194.57 105.35 322.19 9.67 35.30 116.95 1274.43 19.23 8.89 0.00 0.00

4 142.19 56.64 165.39 17.67 31.30 102.95 1263.71 25.79 8.58 0.00 0.00

5 242.60 118.29 358.75 11.67 33.30 114.95 1232.21 15.57 7.11 0.00 0.00

----------------------------- --------------------- ---------- ------ ----- ----- -----

rotations translations x y z score Lrmsd Irmsd Fnat Fnot

To check all the results (10000 docking solutions) just type:

>frodockview results/c2_42_1AVX.dat -e

2) if you want to generate the ligand structures for the first 5 solutions:

>frodockview results/c2_42_1AVX.dat -r 1-5 -e -p initial_50rot/E/42_1AVX_l_u.pdb

1 294.72 52.98 355.31 9.67 33.30 112.95 1295.97 2.21 0.80 0.75 0.17 => initial_50rot/E/42_1AVX_l_u_1.pdb

2 121.41 24.99 160.51 17.67 31.30 104.95 1276.58 21.29 6.04 0.00 0.00 => initial_50rot/E/42_1AVX_l_u_2.pdb

3 194.57 105.35 322.19 9.67 35.30 116.95 1274.43 19.23 8.89 0.00 0.00 => initial_50rot/E/42_1AVX_l_u_3.pdb

4 142.19 56.64 165.39 17.67 31.30 102.95 1263.71 25.79 8.58 0.00 0.00 => initial_50rot/E/42_1AVX_l_u_4.pdb

5 242.60 118.29 358.75 11.67 33.30 114.95 1232.21 15.57 7.11 0.00 0.00 => initial_50rot/E/42_1AVX_l_u_5.pdb

The corresponding receptor is located in initial_unbound/A/1AHW_r_u.pdb