fr3d-python
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Getting backbone info
What would be the best way of recovering the full backbone connections and their direction (previously B53 and B35).
I tried for PDBID: 1F5U with the following arguments:
python NA_pairwise_interactions.py -i ../../ 1f5u -c basepair,backbone,covalent,sugar_ribose -o 1f5u
Attempting to create output path 1f5u
Reading file ../../1f5u, which is number 1 out of 1
1F5U|1|A|A|9 1F5U|1|B|A|9 n0BPh 0.0000 0.0000 0.0000 =hyperlink("http://rna.bgsu.edu/rna3dhub/display3D/unitid/1F5U|1|A|A|9,1F5U|1|B|A|9")
Base-backbone calculation failed for 1F5U|1|A|G|2,1F5U|1|A|G|1
Base-backbone calculation failed for 1F5U|1|A|G|4,1F5U|1|A|G|1
Base-backbone calculation failed for 1F5U|1|A|U|3,1F5U|1|A|G|1
Base-backbone calculation failed for 1F5U|1|B|A|16,1F5U|1|B|G|1
Base-backbone calculation failed for 1F5U|1|B|C|15,1F5U|1|B|G|1
Base-backbone calculation failed for 1F5U|1|B|C|17,1F5U|1|B|G|1
Base-backbone calculation failed for 1F5U|1|B|G|4,1F5U|1|B|G|1
Base-backbone calculation failed for 1F5U|1|B|U|3,1F5U|1|B|G|1
Base-backbone calculation failed for 1F5U|1|B|C|18,1F5U|1|B|G|1
Found 19 nucleotide-nucleotide interactions
Recording interactions in 1f5u
Summary of time taken:
start : 0.001 seconds 0.000 minutes 0.810% of total
Reading CIF files : 0.035 seconds 0.001 minutes 25.013% of total
Building cubes : 0.000 seconds 0.000 minutes 0.092% of total
Annotating interactions : 0.000 seconds 0.000 minutes 0.040% of total
Check sugar ribose : 0.003 seconds 0.000 minutes 1.940% of total
Check backbone interactions : 0.060 seconds 0.001 minutes 43.129% of total
Check basepairing : 0.038 seconds 0.001 minutes 27.691% of total
Calculate crossing : 0.000 seconds 0.000 minutes 0.220% of total
Recording interactions : 0.001 seconds 0.000 minutes 1.064% of total
Total : 0.138 seconds 0.002 minutes 100.000% of total
All files read successfully
Basepair annotations are not yet finalized
And the backbone file only has 3 annotations
❯ cat 1f5u/1f5u_backbone.txt
1F5U|1|A|A|9 n2BR 1F5U|1|B|C|13 0
1F5U|1|A|C|10 9BR 1F5U|1|A|G|8 0
1F5U|1|A|A|9 n0BPh 1F5U|1|B|A|9 0
It seems like covalent.txt
would have the right info but the annotation of p_1
is new to me:
❯ cat 1f5u/1f5u_covalent.txt
1F5U|1|A|G|1 p_1 1F5U|1|A|G|2 None
1F5U|1|A|G|2 p_1 1F5U|1|A|U|3 None
1F5U|1|A|U|3 p_1 1F5U|1|A|G|4 None
1F5U|1|A|G|4 p_1 1F5U|1|A|G|5 None
1F5U|1|A|G|5 p_1 1F5U|1|A|G|6 None
1F5U|1|A|G|6 p_1 1F5U|1|A|A|7 None
1F5U|1|A|A|7 p_1 1F5U|1|A|G|8 None
1F5U|1|A|G|8 p_1 1F5U|1|A|A|9 None
1F5U|1|A|A|9 p_1 1F5U|1|A|C|10 None
1F5U|1|A|C|10 p_1 1F5U|1|A|G|11 None
1F5U|1|A|G|11 p_1 1F5U|1|A|U|12 None
1F5U|1|A|U|12 p_1 1F5U|1|A|C|13 None
1F5U|1|A|C|13 p_1 1F5U|1|A|C|14 None
1F5U|1|A|C|14 p_1 1F5U|1|A|C|15 None
1F5U|1|A|C|15 p_1 1F5U|1|A|A|16 None
1F5U|1|A|A|16 p_1 1F5U|1|A|C|17 None
1F5U|1|A|C|17 p_1 1F5U|1|A|C|18 None
1F5U|1|B|G|1 p_1 1F5U|1|B|G|2 None
1F5U|1|B|G|2 p_1 1F5U|1|B|U|3 None
1F5U|1|B|U|3 p_1 1F5U|1|B|G|4 None
1F5U|1|B|G|4 p_1 1F5U|1|B|G|5 None
1F5U|1|B|G|5 p_1 1F5U|1|B|G|6 None
1F5U|1|B|G|6 p_1 1F5U|1|B|A|7 None
1F5U|1|B|A|7 p_1 1F5U|1|B|G|8 None
1F5U|1|B|G|8 p_1 1F5U|1|B|A|9 None
1F5U|1|B|A|9 p_1 1F5U|1|B|C|10 None
1F5U|1|B|C|10 p_1 1F5U|1|B|G|11 None
1F5U|1|B|G|11 p_1 1F5U|1|B|U|12 None
1F5U|1|B|U|12 p_1 1F5U|1|B|C|13 None
1F5U|1|B|C|13 p_1 1F5U|1|B|C|14 None
1F5U|1|B|C|14 p_1 1F5U|1|B|C|15 None
1F5U|1|B|C|15 p_1 1F5U|1|B|A|16 None
1F5U|1|B|A|16 p_1 1F5U|1|B|C|17 None
1F5U|1|B|C|17 p_1 1F5U|1|B|C|18 None
Would covalent.txt
contain the backbone connections? If so, can we assume that the annotations are in some kind of 5'->3' order?
Thanks!