DDG Metric (max +1000)
The predicted binding energy of your design. The goal DDG is -40.0 or less.
Contact Surface Metric (max +1000)
Measures how much of your binder surface is in close contact with the target protein. The goal Contact Surface is 400 or more.
Buried Unsats (max +500)
Penalizes 60 points for each polar atom that cannot make any hydrogen bonds.
Core Existence (max +1500)
Ensures that at least 25 percent of residues are buried in the core of the monomer unit.
Interaction Energy (max +500)
Monitors that all large PHE, TYR, and TRP residues are scoring well.
Ideal Loops (max +500)
Penalizes any loop region that does not match one of the Building Blocks in the Blueprint tool. Use "Auto Structures" to see which regions of your protein count as loops.
SS Design (max +500)
Disabled use of CYS residues. Penalizes GLY, ALA residues in sheets and helices.
Scores become invalid after 250 moves. Players are encouraged to restart the puzzle and try a new solution!
I had formed a 2 helix 3 sheet secondary structure, frozen the sheets and helices, un selected everything, and tried to wiggle. The loop counter just starting its rapid ascent, and when I stopped it I saw the notice that wiggle cost a move. I tried selecting just the designable part (65 segments), and it did it again. I tried exiting the client completely (it was the only one running), and starting again, but got the same result. Anyone else seeing this?
Puzzle 1956 has a Move Limit filter, a feature previously seen in sketchbook puzzles.
Previously, these puzzles had "Sketchbook" in the title.
1802: Sketchbook Symmetric Trimer Design: 70 Residues, which expired 27 February 2020, was the last puzzle of this type. So the Move Limit will be new to most pandemic-era players.
There were previously a number of problems with what counted as a "move". For example, loading saved secondary structures counted as a move the last time I checked. Several other commands which don't actually move anything also counted against the Move Limit.
The move count is saved with the pose. So if you manually save a solution, the move count will be the same if you load it again. Also, undo restores the previous move count along with the previous state of the protein.
It's possible for recipes to count moves, but there's not a direct interface to get the number of moves remaining. Instead, recipes must keep their own counter, subtracting a move for each shake, wiggle, mutate, and so on.
Some recipes have adapted to the move limit by offering a "minimum gain" or "throwback" option. The idea is to skip small gains, restoring a previous pose. The quicksave and quickload commands are used to save and restore the pose.
Recipes can also check the status of the Move Limit condition. It's possible it changes to "not satisfied" when the move limit is exceeded. I'm actually not sure about that, but I'll test it and report back.
I have seen that before on other puzzles. I took it to mean that the optimizer is stuck in a local minimum, but it could have another (more buggy) source as well. I'll bring it up with the other devs.
I have been using the move tool extensively to place my designed protein in a good position relative to the target and have not been charged for any moves. Also, I used the wiggle sidechains tool and was not charged for the move.
The nice part about this puzzle is that moving the protein through space no longer costs moves. Previously, each click on the move tool would cost you.