NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image	mrblock_id	pdb_id	cing	stage	position	program	type	subtype	subsubtype
	21122	2h3z	cing	1-original	2	DYANA/DIANA	distance	hydrogen bond	simple

#############################################################
################ Side Chain H-bonds ###################

9 SER H 12 GLU OE1 2.0 1.00E+00
9 SER N 12 GLU OE1 3.0 1.00E+00

29 TYR OH 97 THR HG1 2.0 1.00E+00
29 TYR OH 97 THR OG1 3.0 1.00E+00

30      LYS     H       33      HISB    ND1     2.0     1.00E+00
30      LYS     N       33      HISB    ND1     3.0     1.00E+00

99 GLU H 96 ASP OD1 2.0 1.00E+00
99 GLU N 96 ASP OD1 3.0 1.00E+00

56 GLY H 53 THR OG1 2.0 1.00E+00 #Helix cap
56 GLY N 53 THR OG1 3.0 1.00E+00 #Helix cap

89 HIS+ HD1 12 GLU OE2 2.0 1.00E+00
89 HIS+ ND1 12 GLU OE2 3.0 1.00E+00

#89 HIS+ HE2 51 LEU O 2.0 1.00E+00
#89 HIS+ NE2 51 LEU O 3.0 1.00E+00

#21 LEU H 27 LYS O 2.0 1.00E+00
#21 LEU N 27 LYS O 3.0 1.00E+00
############# PIPB NOEs and Restraints #######################

# Intramolecular PIPB NOEs
300 PIPB H2' 300 PIPB H81 2.7 1.00E+00
300 PIPB H2' 300 PIPB H82 2.7 1.00E+00

#300 PIPB H3'1 300 PIPB H1'1 2.7 1.00E+00

# Intermolecular PIPB NOEs
300 PIPB C10 21 LEU QD2 3.8 1.00E+00
300 PIPB C10 29 TYR HE1 3.8 1.00E+00
300 PIPB C10 77 SER QB 5.5 1.00E+00
300 PIPB H2' 36 TRP HD1 5.0 1.00E+00
300 PIPB H2' 36 TRP HE1 5.0 1.00E+00
300 PIPB H2' 33 HISB HD2 5.0 1.00E+00
300 PIPB C1' 36 TRP HD1 5.5 1.00E+00
300 PIPB H1'1 33 HISB HD2 3.3 1.00E+00
300 PIPB H1'2 33 HISB HD2 3.3 1.00E+00

300 PIPB C8 29 TYR HE1 5.5 1.00E+00
300 PIPB C8 36 TRP HE3 5.5 1.00E+00
300 PIPB C8 36 TRP HZ3 5.5 1.00E+00

300 PIPB H1 21 LEU QD1 3.3 1.00E+00
300 PIPB H1 21 LEU QD2 5.0 1.00E+00
300 PIPB H2 21 LEU QD1 5.0 1.00E+00
300 PIPB H2 27 LYS QE 3.3 1.00E+00
300 PIPB H2 27 LYS QD 3.3 1.00E+00
300 PIPB H3 21 LEU QD1 3.3 1.00E+00
300 PIPB H3 21 LEU QD2 5.0 1.00E+00
300 PIPB H5 21 LEU QD1 5.0 1.00E+00
300 PIPB H5 21 LEU QD2 5.0 1.00E+00 #stronger than QD1

300     PIPB    H1      27      LYS     QD      5.0     1.00E+00
300     PIPB    H1      27      LYS     QE      5.0     1.00E+00
300     PIPB    H2      27      LYS     QD      5.0     1.00E+00
300     PIPB    H2      27      LYS     QD      5.0     1.00E+00


# Intermolecular H-bonds and salt bridges
#300 PIPB OP2 33 HISB HE2 3.0 1.00E+00
300 PIPB OP2 27 LYS HZ1 3.0 1.00E+00
300 PIPB OP3 27 LYS HZ1 3.0 1.00E+00
300 PIPB O41 22 ARG HE 3.0 1.00E+00
300 PIPB O51 76 ARG HH22 3.0 1.00E+00

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