GAP 4.8.9 installation with standard packages -- copy to your CoCalc project to get it
gap> START_TEST("HAP library");
gap> K:=ReadPDBfileAsPurePermutahedralComplex(Concatenation(dir,"data1V2X.pdb"));
Reading chain containing 191 atoms.
Pure permutahedral complex of dimension 3.
gap> G:=KnotGroup(K);
#I there are 2 generators and 1 relator of total length 6
<fp group of size infinity on the generators [ f1, f2 ]>
gap> RelatorsOfFpGroup(G);
[ f2*f1^-1*f2^-1*f1^-1*f2*f1 ]
gap> STOP_TEST( "tst.tst", 1000 );