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PostPosted: Tue Dec 09, 2014 10:56 pm 
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Joined: Tue Dec 09, 2014 10:43 pm
Posts: 1
Hi there,
I noticed that the residue ID column (the sixth column in PDB files) is altered in my docking results. The resID colunmn is present correctly in the input pdbqt file. Curiously, in the docking results (dlg file) a few residues are all labelled residue ID 1, whereas the ID number is completely absent from other residues. Is there a way to force autodock4 to write residue ID / residue number to the docking results?

Thanks for your time.

Samples here:
input pdbqt:

ATOM 1 CB CYS A 2 22.023 -2.143 6.050 0.00 0.00 0.120 C
ATOM 2 SG CYS A 2 21.132 -3.400 5.107 0.00 0.00 -0.095 SA
ATOM 3 CA CYS A 2 23.454 -2.606 6.463 0.00 0.00 0.186 C
ATOM 4 C CYS A 2 24.289 -2.799 5.210 0.00 0.00 0.241 C
ATOM 5 O CYS A 2 24.746 -1.848 4.676 0.00 0.00 -0.271 OA
ATOM 6 N LEU A 3 24.421 -4.021 4.719 0.00 0.00 -0.346 N
ATOM 7 HN LEU A 3 24.236 -4.777 5.268 0.00 0.00 0.163 HD
ATOM 8 CA LEU A 3 25.225 -4.379 3.596 0.00 0.00 0.177 C
ATOM 9 C LEU A 3 24.364 -5.011 2.587 0.00 0.00 0.240 C
ATOM 10 O LEU A 3 24.841 -5.397 1.521 0.00 0.00 -0.271 OA
....

Output (dlg file):

DOCKED: ATOM 1 CB CYS A -10.910 3.183 3.061 +0.01 -0.04 +0.120 C
DOCKED: ATOM 2 SG CYS A -11.616 3.931 1.576 -0.07 +0.03 -0.095 SA
DOCKED: ATOM 3 CA CYS A -11.726 1.950 3.557 -0.03 -0.07 +0.186 C
DOCKED: ATOM 4 C CYS A -11.648 0.854 2.510 -0.00 -0.09 +0.241 C
DOCKED: ATOM 5 O CYS A -10.672 0.190 2.451 +0.01 +0.08 -0.271 OA
DOCKED: ATOM 6 N LEU A -12.649 0.725 1.653 -0.04 +0.18 -0.346 N
DOCKED: ATOM 7 HN LEU A -13.496 1.112 1.850 -0.10 -0.11 +0.163 HD
DOCKED: ATOM 8 CA LEU A -12.761 -0.293 0.660 -0.18 -0.10 +0.177 C
DOCKED: ATOM 9 C LEU A -12.870 0.349 -0.657 -0.16 -0.13 +0.240 C
DOCKED: ATOM 10 O LEU A -12.968 -0.337 -1.673 -0.14 +0.16 -0.271 OA
....


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