russell-taylor
commented
1 year ago Replace the 1xso whole-group test with individual snippets for four His and Amides, one in each case.
- (done) Remove 1xso from the repository because it will no longer be needed.
- (done) Amide unflipped Gln 22, with neighbors Leu 104, Lys 105, Glu 25, Ser 103, Gly 25a, Val 27
- (done) Amide flipped Asn 129, with neighbors Glu 131, Ser 132, ASN 137, Gly 127
- (done) Histidine unflipped: His 19, Val 17, HOH 218, HOH 320, HOH 307, HOH 215, HOH 280
- (done) Histidine flipped: B His 19, with neighbors Val 17, Val 5, HOH 310, HOH 268, HOH 195
(done) HisFlip that should be flipped (done) HisFlip that should not be flipped (done) AmideFlip that should be flipped (done) AmideFlip that should not be flipped (done) OH rotator where it can make a good hydrogen bond (done) MoverNH3Rotator when it can make a good hydrogen bond (done) MoverAromaticMethylRotator: 1ehz A 5mc 49, with neighbors U 7, HOH 131, HOH 675 (done) MoverTetrahedralMethylRotator to lock down orientation (done) See other @todos in Optimizers.py (done) See other @todos in Movers.py