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added CYX (oxidized CYS) resname in PDB.cpp to ensure compatibility w…
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…ith ONEBEAD representation in SAXS module. (#1104)
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federicoballabio authored and carlocamilloni committed Aug 1, 2024
1 parent fe18eee commit 5ffd42a
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1 change: 1 addition & 0 deletions src/tools/PDB.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -654,6 +654,7 @@ bool PDB::allowedResidue( const std::string& type, const std::string& residuenam
else if(residuename=="HSE") return true; // HIS-E charmm
else if(residuename=="HIP") return true; // HIS-P amber
else if(residuename=="HSP") return true; // HIS-P charmm
else if(residuename=="CYX") return true; // disulfide bridge CYS
// Weird amino acids
else if(residuename=="NLE") return true;
else if(residuename=="SFO") return true;
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Found broken examples in automatic/a-masterclass-22-09.txt
Found broken examples in automatic/a-masterclass-22-11.txt
Found broken examples in automatic/a-masterclass-22-12.txt
Found broken examples in automatic/performance-optimization.txt
Found broken examples in automatic/a-trieste-6.txt
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Found broken examples in automatic/ANN.tmp
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Found broken examples in automatic/MAZE_OPTIMIZER_BIAS.tmp
Found broken examples in automatic/MAZE_RANDOM_ACCELERATION_MD.tmp
Found broken examples in automatic/MAZE_SIMULATED_ANNEALING.tmp
Found broken examples in automatic/MAZE_STEERED_MD.tmp
Found broken examples in automatic/PIV.tmp
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Found broken examples in MiscelaneousPP.md

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