"Why I got points?" is the most asked question you ask yourself. That I think is the problem.
You have a number of methods that you use in different combinations, and then you shake/wiggle.
But you never know why the score increased - or why a configurations makes such a bad score.
The only thing you can work for is the score.
Intuition doesn't comes out from the blue sky. It also needs input.
So, if you want people to know why they should do smth., they need to see what it changes.
And there is a definitive lack of tools.
The note mode gives you the scores for one point. But if you change a sidechain, scores change on half of the protein. More or less invisible.
What is propably useful would be to open these score-notes on all parts. With numbers given in 3 columns: current score, score from last change (red if decreased, blue if increased) and point change from a user choosen point. (to see changes between 2 decidedly different configurations from big changes)
With that, the users get more feedback. That doesn't necessarily makes different configurations that are lacked, but very likely would train people to "see" where a change could be good, propably even in the very big picture.
If I may compare that to Go ^^ : If you first play this game, you have to think if you place your stones one point away. Then you learn to "see" what happens. You see what happens in the next moves. Then you learn to see what happens if you place the stone two points away… and so on. For a beginner it is impossible to see why a stone 3 points away is necessary. He propably can reason it out after 10 minutes, but only propably. A very advanced player may put down the stone without even bothering to think about it. Thats intuition. (And widely discussed - you propably should have a look at http://senseis.xmp.net/?HowDoesReadingAheadCorrelateToRank about this process of "cutting down thinking-work" to see if it brings something to your intuition :D)
But that is what comes after playing, training and reflecting about your past errors. The best way to do this is together with a bit better player that can point out errors and better ways that you can follow. A player that is a lot better is a bad choice, he shows you things you can't understand. And I think we lack the intermediate player. We only have the professional (the score), that says "put a stone at c4 to prevent a gap at f9", but no one who says the beginner "with d6 you get a better shape".
A point in diversity: I think the current save mechanism is bad for different approaches. I already had thought a bit about a better structure for the all hands mode.
We can take the same thoughts for single players:
A visible tree with savegames would make it easier to try different starting positions. So you have position A, go it down to Point B and then go back to A, make a change and have a go to point C.
But to go through this all takes time. Even big teams would have problems with that.
There is one point you should try: Start a puzzle 2 times. From the first time the players know it a bit. The second time they will have a different solution - how much is the question, but it will be different. AND because of the fresh start they won't say "If I try a different way, other will get better points in the needed time".