CT OS C HC 3 31.20637 -9.76754 -21.43881 0.00000 0.00000 0.00000 ; esters
CT OS P CT 3 -3.34720 2.09200 13.80720 -12.55200 0.00000 0.00000 ; phosphonates
CT OS P O2 3 1.17570 3.52711 0.00000 -4.70281 0.00000 0.00000 ; Me2PO4 (-)
- CT OS P OS 3 1.04600 3.13800 10.04160 -4.18400 0.00000 0.00000 ; Me2PO4 (-), from Amber.
+ CT OS P OS 3 -8.9956 3.13800 10.04160 -4.18400 0.00000 0.00000 ; Me2PO4 (-), from Amber.
CT OS CM HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
CT OS CO HC 3 1.58992 4.76976 0.00000 -6.35968 0.00000 0.00000 ; ethers AA
CT OS CO OH 3 -6.45801 0.80961 5.68187 -0.03347 0.00000 0.00000 ; hexopyranoses
C3 CT NT C_2 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C3 CT NT C_3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
C3 CT NT C3 3 1.78866 3.49154 0.53555 -5.81576 0.00000 0.00000 ; (From wildcard) amine all-atom
- CA CA N X 3 8.78640 0.00000 -8.78640 0.00000 0.00000 0.00000 ; N-phenylamide
- CT CT CK X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
- CA CA CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; ethyl benzene
- NZ CZ CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; nitriles
- O C CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
- CT CT C* X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
- CT CT CQ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
- CT CT CR X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
- CT CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
- CT CT CU X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
- CT CT CV X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
- OY SY N X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
- OY SY C3 X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
- OY SY CA X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
- OY SY OY X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
- OY SY NT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
- OY SY CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
- CT CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
- CZ CZ CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
- Cl CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; chloromethyl aromatic
- Cl CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; chloromethyl aromatic
- F CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; fluoromethyl aromatic
- H N CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides
- F CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; fluoromethyl aromatic
- H N CT_2 X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; peptides H-N-CA-X
- H N2 CA X 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like
- H N2 CQ X 3 8.49352 0.00000 -8.49352 0.00000 0.00000 0.00000 ; aniline-like
- H NA CB X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
- H NA CR X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
- H NA CW X 3 13.38880 0.00000 -13.38880 0.00000 0.00000 0.00000 ;
- HA CR NA X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
- HC CT C* X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
- HC CT CK X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
- HC CT CQ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
- HC CT CR X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
- HC CT CS X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
- HC CT CU X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
- HC CT CV X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
- HC CT CW X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; aromatics
- N SY CT X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; sulfonamide
- X C CB X 3 29.28800 0.00000 -29.28800 0.00000 0.00000 0.00000 ;
- X C CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
- X C* CB X 3 14.01640 0.00000 -14.01640 0.00000 0.00000 0.00000 ;
- X C* CW X 3 54.60120 0.00000 -54.60120 0.00000 0.00000 0.00000 ;
- X CA S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
- X CA CA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
- X CA CB X 3 29.28800 0.00000 -29.28800 0.00000 0.00000 0.00000 ;
- X CA CN X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
- X CA CR X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
- X CA CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
- X CA CU X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
- X CA CW X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
- X CA NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
- X CA OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with O
- X CB N X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
- X CB CB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
- X CB CN X 3 25.10400 0.00000 -25.10400 0.00000 0.00000 0.00000 ;
- X CB CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
- X CB NA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
- X CB NB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
- X CB NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
- X CK NA X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
- X CK NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
- X CK NC X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
- X CM CM X 3 58.57600 0.00000 -58.57600 0.00000 0.00000 0.00000 ; alkene
- X CN NA X 3 12.76120 0.00000 -12.76120 0.00000 0.00000 0.00000 ;
- X CQ N X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
- X CQ NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
- X CR S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring thiazole
- X CR CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
- X CR NA X 3 19.45560 0.00000 -19.45560 0.00000 0.00000 0.00000 ;
- X CR NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
- X CR NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ;
- X CR OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring oxazole
- X CS CS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
- X CS CW X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
- X CU NB X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
- X CV CW X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
- X CV NA X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
- X CV NB X 3 20.08320 0.00000 -20.08320 0.00000 0.00000 0.00000 ;
- X CW S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring thiazole
- X CW CW X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
- X CW NA X 3 11.71520 0.00000 -11.71520 0.00000 0.00000 0.00000 ;
- X CW NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
- X CW OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring furan
- X CY S X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
- X CY CY X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; small ring
- X CZ CZ X 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; alkynes
- X NA S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
- X NA NB X 3 41.84000 0.00000 -41.84000 0.00000 0.00000 0.00000 ;
- X NA OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with O
- X NB OS X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring isoxazole
- X NC NC X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring
- X OS S X 3 30.33400 0.00000 -30.33400 0.00000 0.00000 0.00000 ; aromatic ring with S
- X CX CX X 3 44.97800 0.00000 -44.97800 0.00000 0.00000 0.00000 ;
; Residue-specific sidechain dihedrals, and sidechain acids. Use explicitly in rtp or top files.
; Chi-1 N-C-C-O in SER & THR
#define dih_SER_THR_chi1_N_C_C_O 9.89307 -4.71746 3.67774 -8.85335 0.00000 0.00000