NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
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627916 |
5o4d   |
34145 | cing | 1-original | 2 | AMBER | dihedral angle |
######## TORSION ANGLES RESTRAINTS
#TORSION ANGLE CHI (SYN G1, G6, G11, G20. A5 AND A15 unrestrained)
# 1 GUA CHI: (1 DG5 O4')-(1 DG5 C1')-(1 DG5 N9)-(1 DG5 C4) -90.0 90.0
&rst iat = 8, 9, 11, 25,
r1 = -91.0, r2 = -90.0, r3 = 90.0, r4 = 91.0,
rk2 = 200.0, rk3 = 200.0, nstep1=0, nstep2=300000, &end
# 2 GUA CHI: (2 DG O4')-(2 DG C1')-(2 DG N9)-(2 DG C4) 170.0 310.0
&rst iat = 41, 42, 44, 58,
r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0,
&end
# 3 GUA CHI: (3 DG O4')-(3 DG C1')-(3 DG N9)-(3 DG C4) 170.0 310.0
&rst iat = 74, 75, 77, 91,
r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0,
&end
# 4 THY CHI: (4 DT O4')-(4 DT C1')-(4 DT N1)-(4 DT C2) 170.0 310.0
&rst iat = 107, 108, 110, 122,
r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0,
&end
# 6 GUA CHI: (6 DG O4')-(6 DG C1')-(6 DG N9)-(6 DG C4) -90.0 90.0
&rst iat = 171, 172, 174, 188,
r1 = -91.0, r2 = -90.0, r3 = 90.0, r4 = 91.0,
&end
# 7 GUA CHI: (7 DG O4')-(7 DG C1')-(7 DG N9)-(7 DG C4) 170.0 310.0
&rst iat = 204, 205, 207, 221,
r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0,
&end
# 8 GUA CHI: (8 DG O4')-(8 DG C1')-(8 DG N9)-(8 DG C4) 170.0 310.0
&rst iat = 237, 238, 240, 254,
r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0,
&end
# 9 CYT CHI: (9 DC O4')-(9 DC C1')-(9 DC N1)-(9 DC C2) 170.0 310.0
&rst iat = 270, 271, 273, 283,
r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0,
&end
# 10 ADE CHI: (10 DA O4')-(10 DA C1')-(10 DA N9)-(10 DA C4) 170.0 310.0
&rst iat = 300, 301, 303, 316,
r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0,
&end
# 11 GUA CHI: (11 DG O4')-(11 DG C1')-(11 DG N9)-(11 DG C4) -90.0 90.0
&rst iat = 332, 333, 335, 349,
r1 = -91.0, r2 = -90.0, r3 = 90.0, r4 = 91.0,
&end
# 12 GUA CHI: (12 DG O4')-(12 DG C1')-(12 DG N9)-(12 DG C4) 170.0 310.0
&rst iat = 365, 366, 368, 382,
r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0,
&end
# 13 GUA CHI: (13 DG O4')-(13 DG C1')-(13 DG N9)-(13 DG C4) 170.0 310.0
&rst iat = 398, 399, 401, 415,
r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0,
&end
# 14 GUA CHI: (14 DG O4')-(14 DG C1')-(14 DG N9)-(14 DG C4) 170.0 310.0
&rst iat = 431, 432, 434, 448,
r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0,
&end
# 16 CYT CHI: (16 DC O4')-(16 DC C1')-(16 DC N1)-(16 DC C2) 170.0 310.0
&rst iat = 496, 497, 499, 509,
r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0,
&end
# 17 ADE CHI: (17 DA O4')-(17 DA C1')-(17 DA N9)-(17 DA C4) 170.0 310.0
&rst iat = 526, 527, 529, 542,
r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0,
&end
# 18 CYT CHI: (18 DC O4')-(18 DC C1')-(18 DC N1)-(18 DC C2) 170.0 310.0
&rst iat = 558, 559, 561, 571,
r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0,
&end
# 19 ADE CHI: (19 DA O4')-(19 DA C1')-(19 DA N9)-(19 DA C4) 170.0 310.0
&rst iat = 588, 589, 591, 604,
r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0,
&end
# 20 GUA CHI: (20 DG O4')-(20 DG C1')-(20 DG N9)-(20 DG C4) -90.0 90.0
&rst iat = 620, 621, 623, 637,
r1 = -91.0, r2 = -90.0, r3 = 90.0, r4 = 91.0,
&end
# 21 GUA CHI: (21 DG O4')-(21 DG C1')-(21 DG N9)-(21 DG C4) 170.0 310.0
&rst iat = 653, 654, 656, 670,
r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0,
&end
# 22 GUA CHI: (22 DG O4')-(22 DG C1')-(22 DG N9)-(22 DG C4) 170.0 310.0
&rst iat = 686, 687, 689, 703,
r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0,
&end
# 23 THY CHI: (23 DT3 O4')-(23 DT3 C1')-(23 DT3 N1)-(23 DT3 C2) 170.0 310.0
&rst iat = 719, 720, 722, 734,
r1 = 169.0, r2 = 170.0, r3 = 310.0, r4 = 311.0,
&end
# TORSION ANGLE NU2
# 2 GUA NU2: (2 DG C1')-(2 DG C2')-(2 DG C3')-(2 DG C4') -40.0 -30.0
&rst iat = 42, 61, 59, 39,
r1 = -41.0, r2 = -40.0, r3 = -30.0, r4 = -29.0,
rk2 = 200.0, rk3 = 200.0, &end
# 3 GUA NU2: (3 DG C1')-(3 DG C2')-(3 DG C3')-(3 DG C4') -40.0 -30.0
&rst iat = 75, 94, 92, 72,
r1 = -41.0, r2 = -40.0, r3 = -30.0, r4 = -29.0,
&end
# 5 ADE NU2: (5 DA C1')-(5 DA C2')-(5 DA C3')-(5 DA C4') -40.0 -30.0
&rst iat = 140, 158, 156, 137,
r1 = -41.0, r2 = -40.0, r3 = -30.0, r4 = -29.0,
&end
# 7 GUA NU2: (7 DG C1')-(7 DG C2')-(7 DG C3')-(7 DG C4') -40.0 -30.0
&rst iat = 205, 224, 222, 202,
r1 = -41.0, r2 = -40.0, r3 = -30.0, r4 = -29.0,
&end
# 8 GUA NU2: (8 DG C1')-(8 DG C2')-(8 DG C3')-(8 DG C4') -40.0 -30.0
&rst iat = 238, 257, 255, 235,
r1 = -41.0, r2 = -40.0, r3 = -30.0, r4 = -29.0,
&end
# 9 CYT NU2: (9 DC C1')-(9 DC C2')-(9 DC C3')-(9 DC C4') -40.0 -30.0
&rst iat = 271, 287, 285, 268,
r1 = -41.0, r2 = -40.0, r3 = -30.0, r4 = -29.0,
&end
# 10 ADE NU2: (10 DA C1')-(10 DA C2')-(10 DA C3')-(10 DA C4') -40.0 -30.0
&rst iat = 301, 319, 317, 298,
r1 = -41.0, r2 = -40.0, r3 = -30.0, r4 = -29.0,
&end
# 12 GUA NU2: (12 DG C1')-(12 DG C2')-(12 DG C3')-(12 DG C4') 30.0 40.0
&rst iat = 366, 385, 383, 363,
r1 = 29.0, r2 = 30.0, r3 = 40.0, r4 = 41.0,
&end
# 13 GUA NU2: (13 DG C1')-(13 DG C2')-(13 DG C3')-(13 DG C4') -40.0 -30.0
&rst iat = 399, 418, 416, 396,
r1 = -41.0, r2 = -40.0, r3 = -30.0, r4 = -29.0,
&end
# 14 GUA NU2: (14 DG C1')-(14 DG C2')-(14 DG C3')-(14 DG C4') -40.0 -30.0
&rst iat = 432, 451, 449, 429,
r1 = -41.0, r2 = -40.0, r3 = -30.0, r4 = -29.0,
&end
# 18 CYT NU2: (18 DC C1')-(18 DC C2')-(18 DC C3')-(18 DC C4') -40.0 -30.0
&rst iat = 559, 575, 573, 556,
r1 = -41.0, r2 = -40.0, r3 = -30.0, r4 = -29.0,
&end
# 19 ADE NU2: (19 DA C1')-(19 DA C2')-(19 DA C3')-(19 DA C4') -40.0 -30.0
&rst iat = 589, 607, 605, 586,
r1 = -41.0, r2 = -40.0, r3 = -30.0, r4 = -29.0,
&end
# 20 GUA NU2: (20 DG C1')-(20 DG C2')-(20 DG C3')-(20 DG C4') -40.0 -30.0
&rst iat = 621, 640, 638, 618,
r1 = -41.0, r2 = -40.0, r3 = -30.0, r4 = -29.0,
&end
#TORSION ANGLE ALPHA
# 2 GUA ALPHA: (1 DG5 O3')-(2 DG P)-(2 DG O5')-(2 DG C5') -150.0 150.0
&rst iat = 31, 32, 35, 36,
r1 = -151.0, r2 = -150.0, r3 = 150.0, r4 = 151.0,
&end
# 3 GUA ALPHA: (2 DG O3')-(3 DG P)-(3 DG O5')-(3 DG C5') -150.0 150.0
&rst iat = 64, 65, 68, 69,
r1 = -151.0, r2 = -150.0, r3 = 150.0, r4 = 151.0,
&end
# 6 GUA ALPHA: (5 DA O3')-(6 DG P)-(6 DG O5')-(6 DG C5') -150.0 150.0
&rst iat = 161, 162, 165, 166,
r1 = -151.0, r2 = -150.0, r3 = 150.0, r4 = 151.0,
&end
# 7 GUA ALPHA: (6 DG O3')-(7 DG P)-(7 DG O5')-(7 DG C5') -150.0 150.0
&rst iat = 194, 195, 198, 199,
r1 = -151.0, r2 = -150.0, r3 = 150.0, r4 = 151.0,
&end
# 21 GUA ALPHA: (20 DG O3')-(21 DG P)-(21 DG O5')-(21 DG C5') -150.0 150.0
&rst iat = 643, 644, 647, 648,
r1 = -151.0, r2 = -150.0, r3 = 150.0, r4 = 151.0,
&end
#TORSION ANGLE BETA
# 2 GUA BETA: (2 DG P)-(2 DG O5')-(2 DG C5')-(2 DG C4') 150.0 210.0
&rst iat = 32, 35, 36, 39,
r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
&end
# 3 GUA BETA: (3 DG P)-(3 DG O5')-(3 DG C5')-(3 DG C4') 150.0 210.0
&rst iat = 65, 68, 69, 72,
r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
&end
# 4 THY BETA: (4 DT P)-(4 DT O5')-(4 DT C5')-(4 DT C4') 150.0 210.0
&rst iat = 98, 101, 102, 105,
r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
&end
# 5 ADE BETA: (5 DA P)-(5 DA 05')-(5 DA C5')-(5 DA C4') 30.0 90.0
&rst iat = 130, 133, 134, 137,
r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0,
&end
# 9 CYT BETA: (9 DC P)-(9 DC O5')-(9 DC C5')-(9 DC C4') 30.0 90.0
&rst iat = 261, 264, 265, 268,
r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0,
&end
# 10 ADE BETA: (10 DA P)-(10 DA O5')-(10 DA C5')-(10 DA C4') 30.0 210.0
&rst iat = 291, 294, 295, 298,
r1 = 29.0, r2 = 30.0, r3 = 210.0, r4 = 211.0,
&end
# 11 GUA BETA: (11 DG P)-(11 DG O5')-(11 DG C5')-(11 DG C4') 150.0 210.0
&rst iat = 323, 326, 327, 330,
r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
&end
# 12 GUA BETA: (12 DG P)-(12 DG O5')-(12 DG C5')-(12 DG C4') 150.0 210.0
&rst iat = 356, 359, 360, 363,
r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
&end
# 13 GUA BETA: (13 DG P)-(13 DG O5')-(13 DG C5')-(13 DG C4') 30.0 90.0
&rst iat = 389, 392, 393, 396,
r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0,
&end
# 14 GUA BETA: (14 DG P)-(14 DG O5')-(14 DG C5')-(14 DG C4') 150.0 210.0
&rst iat = 422, 425, 426, 429,
r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
&end
# 21 GUA BETA: (21 DG P)-(21 DG O5')-(21 DG C5')-(21 DG C4') 150.0 210.0
&rst iat = 644, 647, 648, 651,
r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
&end
# 22 GUA BETA: (22 DG P)-(22 DG O5')-(22 DG C5')-(22 DG C4') 150.0 210.0
&rst iat = 677, 680, 681, 684,
r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
&end
#TORSION ANGLE GAMMA
# 2 GUA GAMMA: (2 DG O5')-(2 DG C5')-(2 DG C4')-(2 DG C3') 30.0 90.0
&rst iat = 35, 36, 39, 59,
r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0,
&end
# 3 GUA GAMMA: (3 DG O5')-(3 DG C5')-(3 DG C4')-(3 DG C3') 30.0 90.0
&rst iat = 68, 69, 72, 92,
r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0,
&end
# 4 THY GAMMA: (4 DT O5')-(4 DT C5')-(4 DT C4')-(4 DT C3') 30.0 90.0
&rst iat = 101, 102, 105, 124,
r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0,
&end
# 5 ADE GAMMA: (5 DA O5')-(5 DA C5')-(5 DA C4')-(5 DA C3') 90.0 30.0
&rst iat = 133, 134, 137, 156,
r1 = 89.0, r2 = 90.0, r3 = 390.0, r4 = 391.0,
&end
# 8 GUA GAMMA: (8 DG O5')-(8 DG C5')-(8 DG C4')-(8 DG C3') 30.0 90.0
&rst iat = 231, 232, 235, 255,
r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0,
&end
# 9 CYT GAMMA: (9 DC O5')-(9 DC C5')-(9 DC C4')-(9 DC C3') 270.0 330.0
&rst iat = 264, 265, 268, 285,
r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
&end
# 10 ADE GAMMA: (10 DA O5')-(10 DA C5')-(10 DA C4')-(10 DA C3') 30.0 90.0
&rst iat = 294, 295, 298, 317,
r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0,
&end
# 13 GUA GAMMA: (13 DG O5')-(13 DG C5')-(13 DG C4')-(13 DG C3') 150.0 210.0
&rst iat = 392, 393, 396, 416,
r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
&end
# 14 GUA GAMMA: (14 DG O5')-(14 DG C5')-(14 DG C4')-(14 DG C3') 30.0 90.0
&rst iat = 425, 426, 429, 449,
r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0,
&end
# 19 ADE GAMMA: (19 DA O5')-(19 DA C5')-(19 DA C4')-(19 DA C3') 30.0 90.0
&rst iat = 582, 583, 586, 605,
r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0,
&end
# 20 GUA GAMMA: (20 DG O5')-(20 DG C5')-(20 DG C4')-(20 DG C3') 150.0 210.0
&rst iat = 614, 615, 618, 638,
r1 = 149.0, r2 = 150.0, r3 = 210.0, r4 = 211.0,
&end
# 21 GUA GAMMA: (21 DG O5')-(21 DG C5')-(21 DG C4')-(21 DG C3') 30.0 90.0
&rst iat = 647, 648, 651, 671,
r1 = 29.0, r2 = 30.0, r3 = 90.0, r4 = 91.0,
&end
#TORSION ANGLE EPSYLON
# 1 GUA EPSILN: (1 DG5 C4')-(1 DG5 C3')-(1 DG5 O3')-(2 DG P) 170.0 290.0
&rst iat = 6, 26, 31, 32,
r1 = 169.0, r2 = 170.0, r3 = 290.0, r4 = 291.0,
&end
# 7 GUA EPSILN: (7 DG C4')-(7 DG C3')-(7 DG O3')-(8 DG P) 170.0 290.0
&rst iat = 202, 222, 227, 228,
r1 = 169.0, r2 = 170.0, r3 = 290.0, r4 = 291.0,
&end
# 8 GUA EPSILN: (8 DG C4')-(8 DG C3')-(8 DG O3')-(9 DC P) 170.0 290.0
&rst iat = 235, 255, 260, 261,
r1 = 169.0, r2 = 170.0, r3 = 290.0, r4 = 291.0,
&end
# 9 CYT EPSILN: (9 DC C4')-(9 DC C3')-(9 DC O3')-(10 DA P) 170.0 290.0
&rst iat = 268, 285, 290, 291,
r1 = 169.0, r2 = 170.0, r3 = 290.0, r4 = 291.0,
&end
# 10 ADE EPSILN: (10 DA C4')-(10 DA C3')-(10 DA O3')-(11 DG P) 170.0 290.0
&rst iat = 298, 317, 322, 323,
r1 = 169.0, r2 = 170.0, r3 = 290.0, r4 = 291.0,
&end
# 11 GUA EPSILN: (11 DG C4')-(11 DG C3')-(11 DG O3')-(12 DG P) 170.0 290.0
&rst iat = 330, 350, 355, 356,
r1 = 169.0, r2 = 170.0, r3 = 290.0, r4 = 291.0,
&end
# 14 GUA EPSILN: (14 DG C4')-(14 DG C3')-(14 DG O3')-(15 DA P) 170.0 290.0
&rst iat = 429, 449, 454, 455,
r1 = 169.0, r2 = 170.0, r3 = 290.0, r4 = 291.0,
&end
# 15 ADE EPSILN: (15 DA C4')-(15 DA C3')-(15 DA O3')-(16 DC P) 170.0 290.0
&rst iat = 462, 481, 486, 487,
r1 = 169.0, r2 = 170.0, r3 = 290.0, r4 = 291.0,
&end
# 16 CYT EPSILN: (16 DC C4')-(16 DC C3')-(16 DC O3')-(17 DA P) 170.0 290.0
&rst iat = 494, 511, 516, 517,
r1 = 169.0, r2 = 170.0, r3 = 290.0, r4 = 291.0,
&end
# 17 ADE EPSILN: (17 DA C4')-(17 DA C3')-(17 DA O3')-(18 DC P) 170.0 290.0
&rst iat = 524, 543, 548, 549,
r1 = 169.0, r2 = 170.0, r3 = 290.0, r4 = 291.0,
&end
# 18 CYT EPSILN: (18 DC C4')-(18 DC C3')-(18 DC O3')-(19 DA P) 170.0 290.0
&rst iat = 556, 573, 578, 579,
r1 = 169.0, r2 = 170.0, r3 = 290.0, r4 = 291.0,
&end
# 19 ADE EPSILN: (19 DA C4')-(19 DA C3')-(19 DA O3')-(20 DG P) 170.0 290.0
&rst iat = 586, 605, 610, 611,
r1 = 169.0, r2 = 170.0, r3 = 290.0, r4 = 291.0,
&end
# 21 GUA EPSILN: (21 DG C4')-(21 DG C3')-(21 DG O3')-(22 DG P) 170.0 290.0
&rst iat = 651, 671, 676, 677,
r1 = 169.0, r2 = 170.0, r3 = 290.0, r4 = 291.0,
&end
# 22 GUA EPSILN: (22 DG C4')-(22 DG C3')-(22 DG O3')-(23 DT3 P) 170.0 290.0
&rst iat = 684, 704, 709, 710,
r1 = 169.0, r2 = 170.0, r3 = 290.0, r4 = 291.0,
&end
#TORSION ANGLE ZETA
# 2 GUA ZETA: (2 DG C3')-(2 DG O3')-(3 DG P)-(3 DG O5') -150.0 150.0
&rst iat = 59, 64, 65, 68,
r1 = -151.0, r2 = -150.0, r3 = 150.0, r4 = 151.0,
&end
# 3 GUA ZETA: (3 DG C3')-(3 DG O3')-(4 DT P)-(4 DT O5') -150.0 150.0
&rst iat = 92, 97, 98, 101,
r1 = -151.0, r2 = -150.0, r3 = 150.0, r4 = 151.0,
&end
# 6 GUA ZETA: (6 DG C3')-(6 DG O3')-(7 DG P)-(7 DG O5') -150.0 150.0
&rst iat = 189, 194, 195, 198,
r1 = -151.0, r2 = -150.0, r3 = 150.0, r4 = 151.0,
&end
# 7 GUA ZETA: (7 DG C3')-(7 DG O3')-(8 DG P)-(8 DG O5') -150.0 150.0
&rst iat = 222, 227, 228, 231,
r1 = -151.0, r2 = -150.0, r3 = 150.0, r4 = 151.0,
&end
# 21 GUA ZETA: (21 DG C3')-(21 DG O3')-(22 DG P)-(22 DG O5') -150.0 150.0
&rst iat = 671, 676, 677, 680,
r1 = -151.0, r2 = -150.0, r3 = 150.0, r4 = 151.0,
&end
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