NMR Restraints Grid

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

image mrblock_id pdb_id cing stage position program type

638207 6j37 cing 1-original 1 AMBER dihedral angle
# Restraints file 1: rst_backbone.txt
# 1 DC GAMMA:  (1 DC5 O5')-(1 DC5 C5')-(1 DC5 C4')-(1 DC5 C3')   0.0 360.0
 &rst     iat =     2,     3,     6,    23,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	  rk2 =   2.0, rk3 =   2.0,				/

# 1 DC DELTA:  (1 DC5 C5')-(1 DC5 C4')-(1 DC5 C3')-(1 DC5 O3')   0.0 360.0
 &rst     iat =     3,     6,    23,    28,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 1 DC EPSILON:  (1 DC5 C4')-(1 DC5 C3')-(1 DC5 O3')-(2 DT P)   0.0 360.0
 &rst     iat =     6,    23,    28,    29,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 1 DC ZETA:  (1 DC5 C3')-(1 DC5 O3')-(2 DT P)-(2 DT O5')   0.0 360.0
 &rst     iat =    23,    28,    29,    32,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 1 DC CHI:  (1 DC5 O4')-(1 DC5 C1')-(1 DC5 N1)-(1 DC5 C2)  90.0 270.0
 &rst     iat =     8,     9,    11,    21,
	  r1 =  89.0, r2 =  90.0, r3 = 270.0, r4 = 271.0,
	/

# 2 DT ALPHA:  (1 DC5 O3')-(2 DT P)-(2 DT O5')-(2 DT C5')   0.0 360.0
 &rst     iat =    28,    29,    32,    33,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 2 DT BETA:  (2 DT P)-(2 DT O5')-(2 DT C5')-(2 DT C4')   0.0 360.0
 &rst     iat =    29,    32,    33,    36,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 2 DT GAMMA:  (2 DT O5')-(2 DT C5')-(2 DT C4')-(2 DT C3')  30.0  90.0
 &rst     iat =    32,    33,    36,    55,
	  r1 =  29.0, r2 =  30.0, r3 =  90.0, r4 =  91.0,
	/

# 2 DT DELTA:  (2 DT C5')-(2 DT C4')-(2 DT C3')-(2 DT O3')   0.0 360.0
 &rst     iat =    33,    36,    55,    60,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 2 DT EPSILON:  (2 DT C4')-(2 DT C3')-(2 DT O3')-(3 DT P)   0.0 360.0
 &rst     iat =    36,    55,    60,    61,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 2 DT ZETA:  (2 DT C3')-(2 DT O3')-(3 DT P)-(3 DT O5')   0.0 360.0
 &rst     iat =    55,    60,    61,    64,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 2 DT CHI:  (2 DT O4')-(2 DT C1')-(2 DT N1)-(2 DT C2)  90.0 270.0
 &rst     iat =    38,    39,    41,    53,
	  r1 =  89.0, r2 =  90.0, r3 = 270.0, r4 = 271.0,
	/

# 3 DT ALPHA:  (2 DT O3')-(3 DT P)-(3 DT O5')-(3 DT C5')   0.0 360.0
 &rst     iat =    60,    61,    64,    65,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 3 DT BETA:  (3 DT P)-(3 DT O5')-(3 DT C5')-(3 DT C4')   0.0 360.0
 &rst     iat =    61,    64,    65,    68,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 3 DT GAMMA:  (3 DT O5')-(3 DT C5')-(3 DT C4')-(3 DT C3')   0.0 360.0
 &rst     iat =    64,    65,    68,    87,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 3 DT DELTA:  (3 DT C5')-(3 DT C4')-(3 DT C3')-(3 DT O3')   0.0 360.0
 &rst     iat =    65,    68,    87,    92,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 3 DT EPSILON:  (3 DT C4')-(3 DT C3')-(3 DT O3')-(4 DG P)   0.0 360.0
 &rst     iat =    68,    87,    92,    93,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 3 DT ZETA:  (3 DT C3')-(3 DT O3')-(4 DG P)-(4 DG O5')   0.0 360.0
 &rst     iat =    87,    92,    93,    96,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 3 DT CHI:  (3 DT O4')-(3 DT C1')-(3 DT N1)-(3 DT C2)  90.0 270.0
 &rst     iat =    70,    71,    73,    85,
	  r1 =  89.0, r2 =  90.0, r3 = 270.0, r4 = 271.0,
	/

# 4 DG ALPHA:  (3 DT O3')-(4 DG P)-(4 DG O5')-(4 DG C5')   0.0 360.0
 &rst     iat =    92,    93,    96,    97,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 4 DG BETA:  (4 DG P)-(4 DG O5')-(4 DG C5')-(4 DG C4')   0.0 360.0
 &rst     iat =    93,    96,    97,   100,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 4 DG GAMMA:  (4 DG O5')-(4 DG C5')-(4 DG C4')-(4 DG C3')   0.0 360.0
 &rst     iat =    96,    97,   100,   120,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 4 DG DELTA:  (4 DG C5')-(4 DG C4')-(4 DG C3')-(4 DG O3')   0.0 360.0
 &rst     iat =    97,   100,   120,   125,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 4 DG EPSILON:  (4 DG C4')-(4 DG C3')-(4 DG O3')-(5 DC P)   0.0 360.0
 &rst     iat =   100,   120,   125,   126,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 4 DG ZETA:  (4 DG C3')-(4 DG O3')-(5 DC P)-(5 DC O5')   0.0 360.0
 &rst     iat =   120,   125,   126,   129,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 4 DG CHI:  (4 DG O4')-(4 DG C1')-(4 DG N9)-(4 DG C4)  90.0 330.0
 &rst     iat =   102,   103,   105,   119,
	  r1 =  89.0, r2 =  90.0, r3 = 330.0, r4 = 331.0,
	/

# 5 DC ALPHA:  (4 DG O3')-(5 DC P)-(5 DC O5')-(5 DC C5')   0.0 360.0
 &rst     iat =   125,   126,   129,   130,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 5 DC BETA:  (5 DC P)-(5 DC O5')-(5 DC C5')-(5 DC C4')   0.0 360.0
 &rst     iat =   126,   129,   130,   133,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 5 DC GAMMA:  (5 DC O5')-(5 DC C5')-(5 DC C4')-(5 DC C3') 150.0 210.0
 &rst     iat =   129,   130,   133,   150,
	  r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
	/

# 5 DC DELTA:  (5 DC C5')-(5 DC C4')-(5 DC C3')-(5 DC O3')   0.0 360.0
 &rst     iat =   130,   133,   150,   155,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 5 DC EPSILON:  (5 DC C4')-(5 DC C3')-(5 DC O3')-(6 DT P)   0.0 360.0
 &rst     iat =   133,   150,   155,   156,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 5 DC ZETA:  (5 DC C3')-(5 DC O3')-(6 DT P)-(6 DT O5')   0.0 360.0
 &rst     iat =   150,   155,   156,   159,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 5 DC CHI:  (5 DC O4')-(5 DC C1')-(5 DC N1)-(5 DC C2)  90.0 270.0
 &rst     iat =   135,   136,   138,   148,
	  r1 =  89.0, r2 =  90.0, r3 = 270.0, r4 = 271.0,
	/

# 6 DT ALPHA:  (5 DC O3')-(6 DT P)-(6 DT O5')-(6 DT C5')   0.0 360.0
 &rst     iat =   155,   156,   159,   160,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 6 DT BETA:  (6 DT P)-(6 DT O5')-(6 DT C5')-(6 DT C4')   0.0 360.0
 &rst     iat =   156,   159,   160,   163,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 6 DT GAMMA:  (6 DT O5')-(6 DT C5')-(6 DT C4')-(6 DT C3')  30.0  90.0
 &rst     iat =   159,   160,   163,   182,
	  r1 =  29.0, r2 =  30.0, r3 =  90.0, r4 =  91.0,
	/

# 6 DT DELTA:  (6 DT C5')-(6 DT C4')-(6 DT C3')-(6 DT O3')   0.0 360.0
 &rst     iat =   160,   163,   182,   187,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 6 DT EPSILON:  (6 DT C4')-(6 DT C3')-(6 DT O3')-(7 DT P)   0.0 360.0
 &rst     iat =   163,   182,   187,   188,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 6 DT ZETA:  (6 DT C3')-(6 DT O3')-(7 DT P)-(7 DT O5')   0.0 360.0
 &rst     iat =   182,   187,   188,   191,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 6 DT CHI:  (6 DT O4')-(6 DT C1')-(6 DT N1)-(6 DT C2)  90.0 270.0
 &rst     iat =   165,   166,   168,   180,
	  r1 =  89.0, r2 =  90.0, r3 = 270.0, r4 = 271.0,
	/

# 7 DT ALPHA:  (6 DT O3')-(7 DT P)-(7 DT O5')-(7 DT C5')   0.0 360.0
 &rst     iat =   187,   188,   191,   192,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 7 DT BETA:  (7 DT P)-(7 DT O5')-(7 DT C5')-(7 DT C4')   0.0 360.0
 &rst     iat =   188,   191,   192,   195,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 7 DT GAMMA:  (7 DT O5')-(7 DT C5')-(7 DT C4')-(7 DT C3')   0.0 360.0
 &rst     iat =   191,   192,   195,   214,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 7 DT DELTA:  (7 DT C5')-(7 DT C4')-(7 DT C3')-(7 DT O3')   0.0 360.0
 &rst     iat =   192,   195,   214,   219,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 7 DT EPSILON:  (7 DT C4')-(7 DT C3')-(7 DT O3')-(8 DG3 P)   0.0 360.0
 &rst     iat =   195,   214,   219,   220,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 7 DT ZETA:  (7 DT C3')-(7 DT O3')-(8 DG3 P)-(8 DG3 O5')   0.0 360.0
 &rst     iat =   214,   219,   220,   223,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 7 DT CHI:  (7 DT O4')-(7 DT C1')-(7 DT N1)-(7 DT C2)  90.0 270.0
 &rst     iat =   197,   198,   200,   212,
	  r1 =  89.0, r2 =  90.0, r3 = 270.0, r4 = 271.0,
	/

# 8 DG ALPHA:  (7 DT O3')-(8 DG3 P)-(8 DG3 O5')-(8 DG3 C5')   0.0 360.0
 &rst     iat =   219,   220,   223,   224,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 8 DG BETA:  (8 DG3 P)-(8 DG3 O5')-(8 DG3 C5')-(8 DG3 C4')   0.0 360.0
 &rst     iat =   220,   223,   224,   227,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 8 DG GAMMA:  (8 DG3 O5')-(8 DG3 C5')-(8 DG3 C4')-(8 DG3 C3') 150.0 210.0
 &rst     iat =   223,   224,   227,   247,
	  r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
	/

# 8 DG DELTA:  (8 DG3 C5')-(8 DG3 C4')-(8 DG3 C3')-(8 DG3 O3')   0.0 360.0
 &rst     iat =   224,   227,   247,   252,
	  r1 =  -1.0, r2 =   0.0, r3 = 360.0, r4 = 361.0,
	/

# 8 DG CHI:  (8 DG3 O4')-(8 DG3 C1')-(8 DG3 N9)-(8 DG3 C4)  90.0 330.0
 &rst     iat =   229,   230,   232,   246,
	  r1 =  89.0, r2 =  90.0, r3 = 330.0, r4 = 331.0,
	/
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Contact the webmaster for help, if required. Friday, May 3, 2024 1:17:23 PM GMT (wattos1)
image	mrblock_id	pdb_id	cing	stage	position	program	type
	638207	6j37	cing	1-original	1	AMBER	dihedral angle