Moved where check before overwriting data, so both protonated and deprotonated starting points are checked
Moved where check before overwriting data, so both protonated and deprotonated starting points are checked


Former-commit-id: 9e152bab4a46c0a8492417e3ecd2ec92bfa6bf27 [formerly 9d4336b4ada2b69a42b36fc42054b3240d0c52e1]
Former-commit-id: 6ae5ba5826ed229143f6be10a85a5dfee809dfb0
cmayes/md_utils,cmayes/md_utils,team-mayes/md_utils,team-mayes/md_utils