- marked as blocker
Error in cmdscale(dist(cent), k = k) : NA values not allowed in 'd' for a system with a non-bonded cofactor
I'm using a pdb with a nonbonded cofact (181 residues for the protein and 10 for the cofactor). I've tried to use the commands from the tutorial but get the errors:
> pdb <- read.pdb("nacl_5k_zn_A75_C1/nowat.pdb")
> modes <- nma(pdb)
Building Hessian... Done in 0.149 seconds.
Diagonalizing Hessian... Done in 1.186 seconds.
Warning message:
In nma.pdb(pdb) :
Possible multi-chain structure or missing in-structure residue(s) present
Fluctuations at neighboring positions may be affected.
> cij <- dccm(modes)
|======================================================================| 100%
> net <- cna(cij, cutoff.cij=0.3)
Warning messages:
1: In (function (graph, weights = E(graph)$weight, directed = TRUE, :
At community.c:460 :Membership vector will be selected based on the lowest modularity score.
2: In (function (graph, weights = E(graph)$weight, directed = TRUE, :
At community.c:467 :Modularity calculation with weighted edge betweenness community detection might not make sense -- modularity treats edge weights as similarities while edge betwenness treats them as distances
> plot(net, pdb, full = TRUE, vertex.label.cex=0.7)
Obtaining layout from PDB structure
Error in cmdscale(dist(cent), k = k) : NA values not allowed in 'd'
I don't know how to diagnose this problem. Inspecting cij found no NAs. Thanks for any help. my sys info is sessionInfo() R version 3.2.3 (2015-12-10) Platform: x86_64-pc-linux-gnu (64-bit) Running under: Ubuntu 16.04.5 LTS
locale:
[1] LC_CTYPE=en_US.UTF-8 LC_NUMERIC=C
[3] LC_TIME=en_US.UTF-8 LC_COLLATE=en_US.UTF-8
[5] LC_MONETARY=en_US.UTF-8 LC_MESSAGES=en_US.UTF-8
[7] LC_PAPER=en_US.UTF-8 LC_NAME=C
[9] LC_ADDRESS=C LC_TELEPHONE=C
[11] LC_MEASUREMENT=en_US.UTF-8 LC_IDENTIFICATION=C
attached base packages: [1] stats graphics grDevices utils datasets methods base
other attached packages: [1] igraph_1.2.2 bio3d_2.3-4
loaded via a namespace (and not attached):
[1] magrittr_1.5 parallel_3.2.3 tools_3.2.3 Rcpp_1.0.0
[5] grid_3.2.3 pkgconfig_2.0.2 tcltk_3.2.3
Comments (4)
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reporter -
Hi,
Your pdb file contains lines with the same chain ID and residue number (which is illegal in PDB format). Change the chain ID to e.g., "Q" for the "P2" segment or update the residue numbers to ensure every residue has a unique chain_resno combination.
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- marked as minor
The user needs to correct errors in the input pdb. Not a bug.
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- changed status to resolved
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