NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
609538 |
5gwq   |
36022 | cing | 1-original | 2 | AMBER | dihedral angle |
# Restraints file 3: ttta2_rst_torsion
# 3J1'2' or 3J1'2''
# T1
&rst iat = 10, 9, 27, 28,
r1 = 142, r2 = 143, r3 = 173, r4 = 174,
rk2 = 200.0, rk3 = 200.0, &end
# T2
&rst iat = 42, 41, 59, 60,
r1 = 140, r2 = 141, r3 = 171, r4 = 172,
&end
s 262 atoms read from pdb file min.pdb.
# 1 THY GAMMA: (1 DT5 O5')-(1 DT5 C5')-(1 DT5 C4')-(1 DT5 C3') 0.0 360.0
&rst iat = 2, 3, 6, 25,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
rk2 = 200.0, rk3 = 200.0, &end
# 1 THY DELTA: (1 DT5 C5')-(1 DT5 C4')-(1 DT5 C3')-(1 DT5 O3') 0.0 360.0
&rst iat = 3, 6, 25, 30,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 1 THY EPSILON: (1 DT5 C4')-(1 DT5 C3')-(1 DT5 O3')-(2 DT P) 0.0 360.0
&rst iat = 6, 25, 30, 31,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 1 THY ZETA: (1 DT5 C3')-(1 DT5 O3')-(2 DT P)-(2 DT O5') 0.0 360.0
&rst iat = 25, 30, 31, 34,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 1 THY CHI: (1 DT5 O4')-(1 DT5 C1')-(1 DT5 N1)-(1 DT5 C2) 90.0 270.0
&rst iat = 8, 9, 11, 23,
r1 = 89.0, r2 = 90.0, r3 = 270.0, r4 = 271.0,
&end
# 2 THY ALPHA: (1 DT5 O3')-(2 DT P)-(2 DT O5')-(2 DT C5') 0.0 360.0
&rst iat = 30, 31, 34, 35,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 2 THY BETA: (2 DT P)-(2 DT O5')-(2 DT C5')-(2 DT C4') 0.0 360.0
&rst iat = 31, 34, 35, 38,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 2 THY GAMMA: (2 DT O5')-(2 DT C5')-(2 DT C4')-(2 DT C3') 30.0 90.0
&rst iat = 34, 35, 38, 57,
r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0,
&end
# 2 THY DELTA: (2 DT C5')-(2 DT C4')-(2 DT C3')-(2 DT O3') 0.0 360.0
&rst iat = 35, 38, 57, 62,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 2 THY EPSILON: (2 DT C4')-(2 DT C3')-(2 DT O3')-(3 DT P) 0.0 360.0
&rst iat = 38, 57, 62, 63,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 2 THY ZETA: (2 DT C3')-(2 DT O3')-(3 DT P)-(3 DT O5') 0.0 360.0
&rst iat = 57, 62, 63, 66,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 2 THY CHI: (2 DT O4')-(2 DT C1')-(2 DT N1)-(2 DT C2) 90.0 270.0
&rst iat = 40, 41, 43, 55,
r1 = 89.0, r2 = 90.0, r3 = 270.0, r4 = 271.0,
&end
# 3 THY ALPHA: (2 DT O3')-(3 DT P)-(3 DT O5')-(3 DT C5') 0.0 360.0
&rst iat = 62, 63, 66, 67,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 3 THY BETA: (3 DT P)-(3 DT O5')-(3 DT C5')-(3 DT C4') 0.0 360.0
&rst iat = 63, 66, 67, 70,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 3 THY GAMMA: (3 DT O5')-(3 DT C5')-(3 DT C4')-(3 DT C3') 0.0 360.0
&rst iat = 66, 67, 70, 89,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 3 THY DELTA: (3 DT C5')-(3 DT C4')-(3 DT C3')-(3 DT O3') 0.0 360.0
&rst iat = 67, 70, 89, 94,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 3 THY EPSILON: (3 DT C4')-(3 DT C3')-(3 DT O3')-(4 DA P) 0.0 360.0
&rst iat = 70, 89, 94, 95,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 3 THY ZETA: (3 DT C3')-(3 DT O3')-(4 DA P)-(4 DA O5') 0.0 360.0
&rst iat = 89, 94, 95, 98,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 3 THY CHI: (3 DT O4')-(3 DT C1')-(3 DT N1)-(3 DT C2) 90.0 270.0
&rst iat = 72, 73, 75, 87,
r1 = 89.0, r2 = 90.0, r3 = 270.0, r4 = 271.0,
&end
# 4 ADE ALPHA: (3 DT O3')-(4 DA P)-(4 DA O5')-(4 DA C5') 0.0 360.0
&rst iat = 94, 95, 98, 99,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 4 ADE BETA: (4 DA P)-(4 DA O5')-(4 DA C5')-(4 DA C4') 0.0 360.0
&rst iat = 95, 98, 99, 102,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 4 ADE GAMMA: (4 DA O5')-(4 DA C5')-(4 DA C4')-(4 DA C3') 0.0 360.0
&rst iat = 98, 99, 102, 121,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 4 ADE DELTA: (4 DA C5')-(4 DA C4')-(4 DA C3')-(4 DA O3') 0.0 360.0
&rst iat = 99, 102, 121, 126,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 4 ADE EPSILON: (4 DA C4')-(4 DA C3')-(4 DA O3')-(5 DT P) 0.0 360.0
&rst iat = 102, 121, 126, 127,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 4 ADE ZETA: (4 DA C3')-(4 DA O3')-(5 DT P)-(5 DT O5') 0.0 360.0
&rst iat = 121, 126, 127, 130,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 4 ADE CHI: (4 DA O4')-(4 DA C1')-(4 DA N9)-(4 DA C4) 90.0 330.0
&rst iat = 104, 105, 107, 120,
r1 = 89.0, r2 = 90.0, r3 = 330.0, r4 = 331.0,
&end
# 5 THY ALPHA: (4 DA O3')-(5 DT P)-(5 DT O5')-(5 DT C5') 0.0 360.0
&rst iat = 126, 127, 130, 131,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 5 THY BETA: (5 DT P)-(5 DT O5')-(5 DT C5')-(5 DT C4') 0.0 360.0
&rst iat = 127, 130, 131, 134,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 5 THY GAMMA: (5 DT O5')-(5 DT C5')-(5 DT C4')-(5 DT C3') 150.0 210.0
&rst iat = 130, 131, 134, 153,
r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
&end
# 5 THY DELTA: (5 DT C5')-(5 DT C4')-(5 DT C3')-(5 DT O3') 0.0 360.0
&rst iat = 131, 134, 153, 158,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 5 THY EPSILON: (5 DT C4')-(5 DT C3')-(5 DT O3')-(6 DT P) 0.0 360.0
&rst iat = 134, 153, 158, 159,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 5 THY ZETA: (5 DT C3')-(5 DT O3')-(6 DT P)-(6 DT O5') 0.0 360.0
&rst iat = 153, 158, 159, 162,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 5 THY CHI: (5 DT O4')-(5 DT C1')-(5 DT N1)-(5 DT C2) 90.0 270.0
&rst iat = 136, 137, 139, 151,
r1 = 89.0, r2 = 90.0, r3 = 270.0, r4 = 271.0,
&end
# 6 THY ALPHA: (5 DT O3')-(6 DT P)-(6 DT O5')-(6 DT C5') 0.0 360.0
&rst iat = 158, 159, 162, 163,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 6 THY BETA: (6 DT P)-(6 DT O5')-(6 DT C5')-(6 DT C4') 0.0 360.0
&rst iat = 159, 162, 163, 166,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 6 THY GAMMA: (6 DT O5')-(6 DT C5')-(6 DT C4')-(6 DT C3') 0.0 360.0
&rst iat = 162, 163, 166, 185,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 6 THY DELTA: (6 DT C5')-(6 DT C4')-(6 DT C3')-(6 DT O3') 0.0 360.0
&rst iat = 163, 166, 185, 190,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 6 THY EPSILON: (6 DT C4')-(6 DT C3')-(6 DT O3')-(7 DT P) 0.0 360.0
&rst iat = 166, 185, 190, 191,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 6 THY ZETA: (6 DT C3')-(6 DT O3')-(7 DT P)-(7 DT O5') 0.0 360.0
&rst iat = 185, 190, 191, 194,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 6 THY CHI: (6 DT O4')-(6 DT C1')-(6 DT N1)-(6 DT C2) 90.0 270.0
&rst iat = 168, 169, 171, 183,
r1 = 89.0, r2 = 90.0, r3 = 270.0, r4 = 271.0,
&end
# 7 THY ALPHA: (6 DT O3')-(7 DT P)-(7 DT O5')-(7 DT C5') 0.0 360.0
&rst iat = 190, 191, 194, 195,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 7 THY BETA: (7 DT P)-(7 DT O5')-(7 DT C5')-(7 DT C4') 0.0 360.0
&rst iat = 191, 194, 195, 198,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 7 THY GAMMA: (7 DT O5')-(7 DT C5')-(7 DT C4')-(7 DT C3') 0.0 360.0
&rst iat = 194, 195, 198, 217,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 7 THY DELTA: (7 DT C5')-(7 DT C4')-(7 DT C3')-(7 DT O3') 0.0 360.0
&rst iat = 195, 198, 217, 222,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 7 THY EPSILON: (7 DT C4')-(7 DT C3')-(7 DT O3')-(8 DA3 P) 0.0 360.0
&rst iat = 198, 217, 222, 223,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 7 THY ZETA: (7 DT C3')-(7 DT O3')-(8 DA3 P)-(8 DA3 O5') 0.0 360.0
&rst iat = 217, 222, 223, 226,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 7 THY CHI: (7 DT O4')-(7 DT C1')-(7 DT N1)-(7 DT C2) 90.0 270.0
&rst iat = 200, 201, 203, 215,
r1 = 89.0, r2 = 90.0, r3 = 270.0, r4 = 271.0,
&end
# 8 ADE ALPHA: (7 DT O3')-(8 DA3 P)-(8 DA3 O5')-(8 DA3 C5') 0.0 360.0
&rst iat = 222, 223, 226, 227,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 8 ADE BETA: (8 DA3 P)-(8 DA3 O5')-(8 DA3 C5')-(8 DA3 C4') 0.0 360.0
&rst iat = 223, 226, 227, 230,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 8 ADE GAMMA: (8 DA3 O5')-(8 DA3 C5')-(8 DA3 C4')-(8 DA3 C3') 150.0 210.0
&rst iat = 226, 227, 230, 249,
r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
&end
# 8 ADE DELTA: (8 DA3 C5')-(8 DA3 C4')-(8 DA3 C3')-(8 DA3 O3') 0.0 360.0
&rst iat = 227, 230, 249, 254,
r1 = -1.0, r2 = 0.0, r3 = 360.0, r4 = 361.0,
&end
# 8 ADE CHI: (8 DA3 O4')-(8 DA3 C1')-(8 DA3 N9)-(8 DA3 C4) 90.0 330.0
&rst iat = 232, 233, 235, 248,
r1 = 89.0, r2 = 90.0, r3 = 330.0, r4 = 331.0,
&end
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